#------------------------------------------------------------------------------
#$Date: 2020-06-02 01:50:46 +0300 (Tue, 02 Jun 2020) $
#$Revision: 252512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4135043
loop_
_publ_author_name
'Ronson, Tanya K.'
'Wang, Yujia'
'Baldridge, Kim'
'Siegel, Jay S.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 An S₁₀-symmetric 5-fold Interlocked [2]Catenane.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03349
_journal_year                    2020
_chemical_formula_moiety
'C340 H240 N40 S20 Cu10, 10(B F4), 2(C20 H10), 4.5(C4 H10 O)'
_chemical_formula_sum            'C398 H305 B10 Cu10 F40 N40 O4.5 S20'
_chemical_formula_weight         7864.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.35960(10)
_cell_length_b                   34.5841(2)
_cell_length_c                   34.61900(10)
_cell_measurement_reflns_used    88225
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1224019732
_cell_measurement_theta_min      0.804296316977
_cell_volume                     42334.9(3)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            285360
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.208
_diffrn_reflns_theta_max         24.208
_diffrn_reflns_theta_min         0.798
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.95366992765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.052: AIMLESS, version 0.6.2 : 15/01/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             16116
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3215
_refine_ls_number_reflns         37285
_refine_ls_number_restraints     11925
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3027
_refine_ls_wR_factor_ref         0.3188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24921
_reflns_number_total             37285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03349_si_003.cif
_cod_data_source_block           tkr1270_sq
_cod_original_formula_sum        'C398 H305 B10 Cu10 F40 N40 O4.50 S20'
_cod_database_code               4135043
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.72696(5) 0.58806(6) 0.64457(6) 0.0718(4) Uani 0.8085(10) 1 d . . P A 1
Cu2 Cu 0.54811(4) 0.78151(5) 0.45282(4) 0.0777(3) Uani 0.8085(10) 1 d . . P A 1
Cu3 Cu 0.35532(3) 0.58776(4) 0.26904(3) 0.0724(3) Uani 0.8085(10) 1 d . . P A 1
Cu4 Cu 0.41602(3) 0.26852(3) 0.35115(3) 0.0709(3) Uani 0.8085(10) 1 d . . P A 1
Cu5 Cu 0.64504(3) 0.27150(4) 0.58226(3) 0.0738(3) Uani 0.8085(10) 1 d . . P A 1
S1A S 0.73383(5) 0.54346(7) 0.43706(5) 0.0840(5) Uani 0.8085(10) 1 d D U P A 1
S2A S 0.63777(6) 0.62756(6) 0.33984(6) 0.0860(5) Uani 0.8085(10) 1 d D U P A 1
S3A S 0.55095(4) 0.52048(7) 0.25597(5) 0.0845(5) Uani 0.8085(10) 1 d D U P A 1
S4A S 0.59082(6) 0.37185(6) 0.30420(6) 0.0912(6) Uani 0.8085(10) 1 d D U P A 1
S5A S 0.70343(5) 0.38584(6) 0.41678(6) 0.0903(6) Uani 0.8085(10) 1 d D U P A 1
N1A N 0.7228(2) 0.63998(15) 0.66640(13) 0.0751(13) Uani 0.8085(10) 1 d D U P A
1
N2A N 0.72308(16) 0.61704(16) 0.59331(13) 0.0728(12) Uani 0.8085(10) 1 d D U P
A 1
N3A N 0.50496(18) 0.81366(18) 0.43530(18) 0.0872(15) Uani 0.8085(10) 1 d D U P
A 1
N4A N 0.53826(17) 0.75242(17) 0.40254(17) 0.0801(14) Uani 0.8085(10) 1 d D U P
A 1
N5A N 0.30996(12) 0.55537(14) 0.26033(15) 0.0648(11) Uani 0.8085(10) 1 d D U P
A 1
N6A N 0.38253(12) 0.53878(17) 0.25708(16) 0.0676(12) Uani 0.8085(10) 1 d D U P
A 1
N7A N 0.41340(14) 0.21867(17) 0.3795(2) 0.0792(14) Uani 0.8085(10) 1 d D U P A
1
N8A N 0.47188(15) 0.26391(15) 0.36305(16) 0.0733(13) Uani 0.8085(10) 1 d D U P
A 1
N9A N 0.66945(17) 0.27007(16) 0.63373(15) 0.0802(13) Uani 0.8085(10) 1 d D U P
A 1
N10A N 0.68124(16) 0.31570(16) 0.57313(13) 0.0767(13) Uani 0.8085(10) 1 d D U P
A 1
C1A C 0.7260(4) 0.6192(2) 0.7327(2) 0.095(2) Uani 0.8085(10) 1 d D U P A 1
H1AA H 0.713970 0.595608 0.722958 0.143 Uiso 0.8085(10) 1 calc R U P A 1
H1AB H 0.713791 0.627079 0.756847 0.143 Uiso 0.8085(10) 1 calc R U P A 1
H1AC H 0.752905 0.614185 0.737483 0.143 Uiso 0.8085(10) 1 calc R U P A 1
C2A C 0.7221(3) 0.65065(17) 0.70351(16) 0.0824(16) Uani 0.8085(10) 1 d D U P A
1
C3A C 0.7166(3) 0.68928(18) 0.7137(2) 0.0895(18) Uani 0.8085(10) 1 d D U P A 1
H3A H 0.715550 0.696387 0.740206 0.107 Uiso 0.8085(10) 1 calc R U P A 1
C4A C 0.7126(3) 0.7170(2) 0.68579(19) 0.0920(18) Uani 0.8085(10) 1 d D U P A 1
H4A H 0.707771 0.743073 0.692824 0.110 Uiso 0.8085(10) 1 calc R U P A 1
C5A C 0.7156(3) 0.70675(18) 0.64706(19) 0.0867(16) Uani 0.8085(10) 1 d D U P A
1
H5A H 0.714449 0.725615 0.627143 0.104 Uiso 0.8085(10) 1 calc R U P A 1
C6A C 0.7203(2) 0.66756(16) 0.63872(15) 0.0782(14) Uani 0.8085(10) 1 d D U P A
1
C7A C 0.7215(2) 0.65355(18) 0.59861(16) 0.0737(14) Uani 0.8085(10) 1 d D U P A
1
H7A H 0.721058 0.671019 0.577437 0.088 Uiso 0.8085(10) 1 calc R U P A 1
C8A C 0.72373(18) 0.60148(17) 0.55491(14) 0.0720(13) Uani 0.8085(10) 1 d D U P
A 1
C9A C 0.7349(2) 0.62281(19) 0.52292(16) 0.0824(15) Uani 0.8085(10) 1 d D U P A
1
H9A H 0.741558 0.649274 0.525653 0.099 Uiso 0.8085(10) 1 calc R U P A 1
C10A C 0.7361(2) 0.60526(18) 0.48694(17) 0.0847(15) Uani 0.8085(10) 1 d D U P A
1
H10A H 0.742860 0.620032 0.464843 0.102 Uiso 0.8085(10) 1 calc R U P A 1
C11A C 0.72770(18) 0.56631(17) 0.48293(14) 0.0768(14) Uani 0.8085(10) 1 d D U P
A 1
C12A C 0.71683(18) 0.54501(18) 0.51492(14) 0.0745(14) Uani 0.8085(10) 1 d D U P
A 1
H12A H 0.710336 0.518486 0.512252 0.089 Uiso 0.8085(10) 1 calc R U P A 1
C13A C 0.71547(17) 0.56265(17) 0.55091(15) 0.0728(14) Uani 0.8085(10) 1 d D U P
A 1
H13A H 0.708791 0.547869 0.573007 0.087 Uiso 0.8085(10) 1 calc R U P A 1
C14A C 0.5056(3) 0.8587(3) 0.4889(2) 0.109(3) Uani 0.8085(10) 1 d D U P A 1
H14A H 0.529666 0.871300 0.482779 0.163 Uiso 0.8085(10) 1 calc R U P A 1
H14B H 0.510089 0.837140 0.506707 0.163 Uiso 0.8085(10) 1 calc R U P A 1
H14C H 0.488530 0.877431 0.501057 0.163 Uiso 0.8085(10) 1 calc R U P A 1
C15A C 0.4879(2) 0.8437(2) 0.4525(2) 0.0952(18) Uani 0.8085(10) 1 d D U P A 1
C16A C 0.4565(2) 0.8612(2) 0.4363(2) 0.106(2) Uani 0.8085(10) 1 d D U P A 1
H16A H 0.444634 0.882191 0.449323 0.128 Uiso 0.8085(10) 1 calc R U P A 1
C17A C 0.4422(3) 0.8486(2) 0.4015(2) 0.109(2) Uani 0.8085(10) 1 d D U P A 1
H17A H 0.420748 0.860715 0.390272 0.130 Uiso 0.8085(10) 1 calc R U P A 1
C18A C 0.4596(2) 0.8179(2) 0.3834(2) 0.1020(19) Uani 0.8085(10) 1 d D U P A 1
H18A H 0.450447 0.808324 0.359431 0.122 Uiso 0.8085(10) 1 calc R U P A 1
C19A C 0.49106(19) 0.8012(2) 0.4012(2) 0.0889(16) Uani 0.8085(10) 1 d D U P A 1
C20A C 0.5112(2) 0.7679(2) 0.3841(2) 0.0854(16) Uani 0.8085(10) 1 d D U P A 1
H20A H 0.503975 0.758206 0.359496 0.102 Uiso 0.8085(10) 1 calc R U P A 1
C21A C 0.55981(18) 0.72119(17) 0.38697(16) 0.0752(14) Uani 0.8085(10) 1 d D U P
A 1
C22A C 0.58323(19) 0.70148(19) 0.41208(18) 0.0813(15) Uani 0.8085(10) 1 d D U P
A 1
H22A H 0.583522 0.708024 0.438724 0.098 Uiso 0.8085(10) 1 calc R U P A 1
C23A C 0.6062(2) 0.67228(19) 0.39845(16) 0.0814(15) Uani 0.8085(10) 1 d D U P A
1
H23A H 0.622881 0.659394 0.415693 0.098 Uiso 0.8085(10) 1 calc R U P A 1
C24A C 0.60526(18) 0.66150(18) 0.35983(15) 0.0776(14) Uani 0.8085(10) 1 d D U P
A 1
C25A C 0.58098(19) 0.68074(19) 0.33497(18) 0.0841(15) Uani 0.8085(10) 1 d D U P
A 1
H25A H 0.579529 0.673177 0.308636 0.101 Uiso 0.8085(10) 1 calc R U P A 1
C26A C 0.5588(2) 0.71100(19) 0.34833(17) 0.0812(14) Uani 0.8085(10) 1 d D U P A
1
H26A H 0.542862 0.724711 0.330964 0.097 Uiso 0.8085(10) 1 calc R U P A 1
C27A C 0.2653(2) 0.60624(19) 0.2760(2) 0.0830(19) Uani 0.8085(10) 1 d D U P A 1
H27A H 0.274063 0.623010 0.255026 0.124 Uiso 0.8085(10) 1 calc R U P A 1
H27B H 0.278524 0.613087 0.299947 0.124 Uiso 0.8085(10) 1 calc R U P A 1
H27C H 0.238022 0.609665 0.279603 0.124 Uiso 0.8085(10) 1 calc R U P A 1
C28A C 0.27346(13) 0.56481(16) 0.26604(17) 0.0643(13) Uani 0.8085(10) 1 d D U P
A 1
C29A C 0.24555(15) 0.53686(17) 0.26326(19) 0.0685(14) Uani 0.8085(10) 1 d D U P
A 1
H29A H 0.220061 0.543261 0.269122 0.082 Uiso 0.8085(10) 1 calc R U P A 1
C30A C 0.25460(14) 0.49995(18) 0.25207(19) 0.0666(13) Uani 0.8085(10) 1 d D U P
A 1
H30A H 0.235309 0.481067 0.249110 0.080 Uiso 0.8085(10) 1 calc R U P A 1
C31A C 0.29189(14) 0.49040(17) 0.24512(19) 0.0659(13) Uani 0.8085(10) 1 d D U P
A 1
H31A H 0.298772 0.465119 0.237006 0.079 Uiso 0.8085(10) 1 calc R U P A 1
C32A C 0.31894(13) 0.51888(16) 0.25038(18) 0.0627(12) Uani 0.8085(10) 1 d D U P
A 1
C33A C 0.35952(13) 0.51106(19) 0.2471(2) 0.0692(13) Uani 0.8085(10) 1 d D U P A
1
H33A H 0.368668 0.486872 0.238024 0.083 Uiso 0.8085(10) 1 calc R U P A 1
C34A C 0.42246(13) 0.53153(17) 0.25709(17) 0.0674(13) Uani 0.8085(10) 1 d D U P
A 1
C35A C 0.44420(14) 0.55746(18) 0.27751(18) 0.0701(13) Uani 0.8085(10) 1 d D U P
A 1
H35A H 0.432445 0.578238 0.290850 0.084 Uiso 0.8085(10) 1 calc R U P A 1
C36A C 0.48339(14) 0.55337(18) 0.27869(17) 0.0724(14) Uani 0.8085(10) 1 d D U P
A 1
H36A H 0.498227 0.571040 0.293230 0.087 Uiso 0.8085(10) 1 calc R U P A 1
C37A C 0.50070(13) 0.52361(18) 0.25871(17) 0.0708(13) Uani 0.8085(10) 1 d D U P
A 1
C38A C 0.47919(14) 0.49788(19) 0.23777(19) 0.0774(14) Uani 0.8085(10) 1 d D U P
A 1
H38A H 0.491191 0.477461 0.224104 0.093 Uiso 0.8085(10) 1 calc R U P A 1
C39A C 0.43960(15) 0.50157(19) 0.23642(19) 0.0748(14) Uani 0.8085(10) 1 d D U P
A 1
H39A H 0.424771 0.484003 0.221734 0.090 Uiso 0.8085(10) 1 calc R U P A 1
C40A C 0.3462(2) 0.2091(3) 0.3715(4) 0.106(3) Uani 0.8085(10) 1 d D U P A 1
H40A H 0.342695 0.236967 0.375116 0.158 Uiso 0.8085(10) 1 calc R U P A 1
H40B H 0.325511 0.195127 0.384158 0.158 Uiso 0.8085(10) 1 calc R U P A 1
H40C H 0.346259 0.203078 0.343850 0.158 Uiso 0.8085(10) 1 calc R U P A 1
C41A C 0.38294(18) 0.1971(2) 0.3889(3) 0.0926(17) Uani 0.8085(10) 1 d D U P A 1
C42A C 0.3864(2) 0.1645(2) 0.4125(3) 0.101(2) Uani 0.8085(10) 1 d D U P A 1
H42A H 0.364567 0.150201 0.419690 0.121 Uiso 0.8085(10) 1 calc R U P A 1
C43A C 0.4216(2) 0.1530(2) 0.4252(3) 0.103(2) Uani 0.8085(10) 1 d D U P A 1
H43A H 0.424193 0.130670 0.440911 0.123 Uiso 0.8085(10) 1 calc R U P A 1
C44A C 0.4531(2) 0.1745(2) 0.4149(2) 0.0971(19) Uani 0.8085(10) 1 d D U P A 1
H44A H 0.477646 0.166994 0.423015 0.117 Uiso 0.8085(10) 1 calc R U P A 1
C45A C 0.44767(16) 0.20753(18) 0.3921(2) 0.0827(15) Uani 0.8085(10) 1 d D U P A
1
C46A C 0.47954(18) 0.23241(18) 0.3810(2) 0.0806(16) Uani 0.8085(10) 1 d D U P A
1
H46A H 0.504880 0.225411 0.386805 0.097 Uiso 0.8085(10) 1 calc R U P A 1
C47A C 0.50191(15) 0.28932(16) 0.35153(18) 0.0728(13) Uani 0.8085(10) 1 d D U P
A 1
C48A C 0.53927(16) 0.27807(18) 0.3481(2) 0.0769(14) Uani 0.8085(10) 1 d D U P A
1
H48A H 0.546401 0.252359 0.354415 0.092 Uiso 0.8085(10) 1 calc R U P A 1
C49A C 0.56643(17) 0.30412(17) 0.3353(2) 0.0814(15) Uani 0.8085(10) 1 d D U P A
1
H49A H 0.592155 0.296391 0.333609 0.098 Uiso 0.8085(10) 1 calc R U P A 1
C50A C 0.55606(15) 0.34134(16) 0.32518(19) 0.0779(14) Uani 0.8085(10) 1 d D U P
A 1
C51A C 0.51830(15) 0.35226(18) 0.32738(19) 0.0763(14) Uani 0.8085(10) 1 d D U P
A 1
H51A H 0.510822 0.377517 0.319768 0.092 Uiso 0.8085(10) 1 calc R U P A 1
C52A C 0.49166(16) 0.32620(16) 0.34071(19) 0.0732(14) Uani 0.8085(10) 1 d D U P
A 1
H52A H 0.465906 0.333842 0.342438 0.088 Uiso 0.8085(10) 1 calc R U P A 1
C53A C 0.6330(2) 0.2150(3) 0.6585(3) 0.102(2) Uani 0.8085(10) 1 d D U P A 1
H53A H 0.636690 0.202122 0.633498 0.153 Uiso 0.8085(10) 1 calc R U P A 1
H53B H 0.607784 0.226635 0.659297 0.153 Uiso 0.8085(10) 1 calc R U P A 1
H53C H 0.635397 0.195915 0.679289 0.153 Uiso 0.8085(10) 1 calc R U P A 1
C54A C 0.6623(2) 0.2458(2) 0.66349(18) 0.0877(16) Uani 0.8085(10) 1 d D U P A 1
C55A C 0.6825(2) 0.2489(2) 0.6979(2) 0.0982(18) Uani 0.8085(10) 1 d D U P A 1
H55A H 0.677357 0.231830 0.718691 0.118 Uiso 0.8085(10) 1 calc R U P A 1
C56A C 0.7096(3) 0.2768(2) 0.7015(2) 0.1022(18) Uani 0.8085(10) 1 d D U P A 1
H56A H 0.723385 0.278892 0.725014 0.123 Uiso 0.8085(10) 1 calc R U P A 1
C57A C 0.7173(2) 0.3019(2) 0.67142(18) 0.0937(16) Uani 0.8085(10) 1 d D U P A 1
H57A H 0.736299 0.321160 0.673793 0.112 Uiso 0.8085(10) 1 calc R U P A 1
C58A C 0.6964(2) 0.2981(2) 0.63750(17) 0.0853(14) Uani 0.8085(10) 1 d D U P A 1
C59A C 0.7025(2) 0.3213(2) 0.60298(16) 0.0813(15) Uani 0.8085(10) 1 d D U P A 1
H59A H 0.721828 0.340414 0.602413 0.098 Uiso 0.8085(10) 1 calc R U P A 1
C60A C 0.68709(16) 0.33610(18) 0.53771(15) 0.0753(13) Uani 0.8085(10) 1 d D U P
A 1
C61A C 0.71831(17) 0.35887(19) 0.52927(18) 0.0806(15) Uani 0.8085(10) 1 d D U P
A 1
H61A H 0.736698 0.363682 0.548694 0.097 Uiso 0.8085(10) 1 calc R U P A 1
C62A C 0.72291(18) 0.3746(2) 0.49296(16) 0.0824(15) Uani 0.8085(10) 1 d D U P A
1
H62A H 0.744981 0.389194 0.487257 0.099 Uiso 0.8085(10) 1 calc R U P A 1
C63A C 0.69567(16) 0.36930(19) 0.46479(15) 0.0821(15) Uani 0.8085(10) 1 d D U P
A 1
C64A C 0.66356(16) 0.34749(19) 0.47322(17) 0.0797(15) Uani 0.8085(10) 1 d D U P
A 1
H64A H 0.644557 0.343737 0.454189 0.096 Uiso 0.8085(10) 1 calc R U P A 1
C65A C 0.65960(17) 0.33125(19) 0.50983(15) 0.0784(15) Uani 0.8085(10) 1 d D U P
A 1
H65A H 0.637612 0.316597 0.515693 0.094 Uiso 0.8085(10) 1 calc R U P A 1
C66A C 0.69090(16) 0.5186(2) 0.42979(18) 0.0666(12) Uani 0.8085(10) 1 d D U P A
1
C67A C 0.65858(15) 0.53798(17) 0.41280(15) 0.0606(11) Uani 0.8085(10) 1 d D U P
A 1
C68A C 0.65720(17) 0.57476(18) 0.39474(17) 0.0669(12) Uani 0.8085(10) 1 d D U P
A 1
H68A H 0.675634 0.593454 0.401781 0.080 Uiso 0.8085(10) 1 calc R U P A 1
C69A C 0.63009(19) 0.58495(18) 0.36707(19) 0.0687(13) Uani 0.8085(10) 1 d D U P
A 1
C70A C 0.60144(15) 0.55771(16) 0.35551(15) 0.0608(11) Uani 0.8085(10) 1 d D U P
A 1
C71A C 0.58099(15) 0.55591(19) 0.31923(16) 0.0645(12) Uani 0.8085(10) 1 d D U P
A 1
H71A H 0.577935 0.578833 0.304447 0.077 Uiso 0.8085(10) 1 calc R U P A 1
C72A C 0.56558(16) 0.5211(2) 0.30539(16) 0.0652(12) Uani 0.8085(10) 1 d D U P A
1
C73A C 0.56899(15) 0.48579(18) 0.32633(16) 0.0637(11) Uani 0.8085(10) 1 d D U P
A 1
C74A C 0.56829(16) 0.44686(19) 0.31153(18) 0.0684(13) Uani 0.8085(10) 1 d D U P
A 1
H74A H 0.555604 0.442250 0.287782 0.082 Uiso 0.8085(10) 1 calc R U P A 1
C75A C 0.58513(19) 0.41578(19) 0.3300(2) 0.0725(13) Uani 0.8085(10) 1 d D U P A
1
C76A C 0.60567(16) 0.42211(17) 0.36567(17) 0.0650(12) Uani 0.8085(10) 1 d D U P
A 1
C77A C 0.63611(17) 0.39960(19) 0.38128(18) 0.0714(13) Uani 0.8085(10) 1 d D U P
A 1
H77A H 0.638281 0.373265 0.373810 0.086 Uiso 0.8085(10) 1 calc R U P A 1
C78A C 0.66266(17) 0.41473(19) 0.4070(2) 0.0697(13) Uani 0.8085(10) 1 d D U P A
1
C79A C 0.66119(15) 0.45382(17) 0.41944(16) 0.0617(11) Uani 0.8085(10) 1 d D U P
A 1
C80A C 0.69162(16) 0.47823(18) 0.43259(17) 0.0673(12) Uani 0.8085(10) 1 d D U P
A 1
H80A H 0.713237 0.466315 0.443713 0.081 Uiso 0.8085(10) 1 calc R U P A 1
C81A C 0.62759(14) 0.51389(16) 0.40592(15) 0.0559(11) Uani 0.8085(10) 1 d D U P
A 1
C82A C 0.59975(15) 0.52448(15) 0.37803(15) 0.0578(11) Uani 0.8085(10) 1 d D U P
A 1
C83A C 0.58400(14) 0.48993(16) 0.36341(15) 0.0579(11) Uani 0.8085(10) 1 d D U P
A 1
C84A C 0.60127(15) 0.45850(15) 0.38227(16) 0.0582(11) Uani 0.8085(10) 1 d D U P
A 1
C85A C 0.62830(14) 0.47341(16) 0.40846(15) 0.0573(11) Uani 0.8085(10) 1 d D U P
A 1
S1B S 0.52693(4) 0.54495(6) 0.66193(4) 0.0693(4) Uani 0.8085(10) 1 d D U P A 1
S2B S 0.48373(4) 0.39193(5) 0.62930(4) 0.0677(4) Uani 0.8085(10) 1 d D U P A 1
S3B S 0.37046(4) 0.39566(5) 0.51519(4) 0.0680(4) Uani 0.8085(10) 1 d D U P A 1
S4B S 0.34336(4) 0.55126(5) 0.47709(4) 0.0669(4) Uani 0.8085(10) 1 d D U P A 1
S5B S 0.43940(4) 0.64379(5) 0.56829(5) 0.0693(4) Uani 0.8085(10) 1 d D U P A 1
N1B N 0.76937(13) 0.54838(16) 0.6451(2) 0.0756(14) Uani 0.8085(10) 1 d D U P A
1
N2B N 0.69559(11) 0.53947(15) 0.65240(13) 0.0602(10) Uani 0.8085(10) 1 d D U P
A 1
N3B N 0.64416(14) 0.22639(16) 0.54462(17) 0.0790(14) Uani 0.8085(10) 1 d D U P
A 1
N4B N 0.59000(14) 0.27283(15) 0.56743(14) 0.0679(12) Uani 0.8085(10) 1 d D U P
A 1
N5B N 0.4022(2) 0.28372(17) 0.29578(15) 0.0780(13) Uani 0.8085(10) 1 d D U P A
1
N6B N 0.38828(15) 0.31980(15) 0.36096(13) 0.0683(11) Uani 0.8085(10) 1 d D U P
A 1
N7B N 0.37064(17) 0.63944(16) 0.24649(13) 0.0763(12) Uani 0.8085(10) 1 d D U P
A 1
N8B N 0.36580(14) 0.61683(16) 0.31894(12) 0.0620(11) Uani 0.8085(10) 1 d D U P
A 1
N9B N 0.60203(17) 0.7959(2) 0.4639(2) 0.0992(17) Uani 0.8085(10) 1 d D U P A 1
N10B N 0.55492(14) 0.75140(15) 0.50270(16) 0.0717(12) Uani 0.8085(10) 1 d D U P
A 1
C1B C 0.8192(2) 0.5959(2) 0.6417(4) 0.105(3) Uani 0.8085(10) 1 d D U P A 1
H1BA H 0.846915 0.596837 0.641421 0.158 Uiso 0.8085(10) 1 calc R U P A 1
H1BB H 0.809759 0.608930 0.664888 0.158 Uiso 0.8085(10) 1 calc R U P A 1
H1BC H 0.809348 0.608962 0.618663 0.158 Uiso 0.8085(10) 1 calc R U P A 1
C2B C 0.80649(16) 0.55486(19) 0.6418(3) 0.0868(16) Uani 0.8085(10) 1 d D U P A
1
C3B C 0.83140(19) 0.52385(19) 0.6385(3) 0.0931(18) Uani 0.8085(10) 1 d D U P A
1
H3B H 0.857737 0.528594 0.635817 0.112 Uiso 0.8085(10) 1 calc R U P A 1
C4B C 0.81831(17) 0.48648(19) 0.6391(2) 0.0858(16) Uani 0.8085(10) 1 d D U P A
1
H4B H 0.835487 0.465500 0.636632 0.103 Uiso 0.8085(10) 1 calc R U P A 1
C5B C 0.77954(16) 0.47942(19) 0.6433(2) 0.0801(15) Uani 0.8085(10) 1 d D U P A
1
H5B H 0.769594 0.453916 0.644177 0.096 Uiso 0.8085(10) 1 calc R U P A 1
C6B C 0.75641(14) 0.51177(16) 0.6461(2) 0.0718(13) Uani 0.8085(10) 1 d D U P A
1
C7B C 0.71521(14) 0.50809(17) 0.65072(17) 0.0639(12) Uani 0.8085(10) 1 d D U P
A 1
H7B H 0.703467 0.483444 0.652402 0.077 Uiso 0.8085(10) 1 calc R U P A 1
C8B C 0.65542(12) 0.53750(17) 0.65469(14) 0.0605(11) Uani 0.8085(10) 1 d D U P
A 1
C9B C 0.63424(13) 0.51855(17) 0.62668(16) 0.0640(13) Uani 0.8085(10) 1 d D U P
A 1
H9B H 0.646613 0.504928 0.606474 0.077 Uiso 0.8085(10) 1 calc R U P A 1
C10B C 0.59492(13) 0.51949(18) 0.62819(15) 0.0656(13) Uani 0.8085(10) 1 d D U P
A 1
H10B H 0.580444 0.505956 0.609444 0.079 Uiso 0.8085(10) 1 calc R U P A 1
C11B C 0.57681(12) 0.54034(18) 0.65727(15) 0.0647(12) Uani 0.8085(10) 1 d D U P
A 1
C12B C 0.59837(14) 0.55755(18) 0.68569(15) 0.0648(13) Uani 0.8085(10) 1 d D U P
A 1
H12B H 0.586198 0.570595 0.706402 0.078 Uiso 0.8085(10) 1 calc R U P A 1
C13B C 0.63718(14) 0.5561(2) 0.68448(16) 0.0658(13) Uani 0.8085(10) 1 d D U P A
1
H13B H 0.651545 0.568044 0.704367 0.079 Uiso 0.8085(10) 1 calc R U P A 1
C14B C 0.70979(19) 0.2102(3) 0.5543(3) 0.110(3) Uani 0.8085(10) 1 d D U P A 1
H14D H 0.728914 0.192729 0.543663 0.165 Uiso 0.8085(10) 1 calc R U P A 1
H14E H 0.707604 0.206015 0.582225 0.165 Uiso 0.8085(10) 1 calc R U P A 1
H14F H 0.717293 0.237078 0.549422 0.165 Uiso 0.8085(10) 1 calc R U P A 1
C15B C 0.67245(17) 0.2025(2) 0.5355(2) 0.0901(17) Uani 0.8085(10) 1 d D U P A 1
C16B C 0.6667(2) 0.1722(2) 0.5101(2) 0.1014(19) Uani 0.8085(10) 1 d D U P A 1
H16B H 0.687102 0.155330 0.504145 0.122 Uiso 0.8085(10) 1 calc R U P A 1
C17B C 0.6321(2) 0.1663(2) 0.4933(3) 0.1047(19) Uani 0.8085(10) 1 d D U P A 1
H17B H 0.628263 0.145267 0.476049 0.126 Uiso 0.8085(10) 1 calc R U P A 1
C18B C 0.6027(2) 0.1914(2) 0.5018(2) 0.0957(18) Uani 0.8085(10) 1 d D U P A 1
H18B H 0.578627 0.188850 0.489801 0.115 Uiso 0.8085(10) 1 calc R U P A 1
C19B C 0.60995(17) 0.22044(19) 0.5287(2) 0.0816(14) Uani 0.8085(10) 1 d D U P A
1
C20B C 0.58073(18) 0.24786(19) 0.54186(19) 0.0793(15) Uani 0.8085(10) 1 d D U P
A 1
H20B H 0.555802 0.247003 0.531672 0.095 Uiso 0.8085(10) 1 calc R U P A 1
C21B C 0.56303(17) 0.30070(17) 0.57998(14) 0.0705(13) Uani 0.8085(10) 1 d D U P
A 1
C22B C 0.54756(17) 0.32725(17) 0.55475(15) 0.0714(14) Uani 0.8085(10) 1 d D U P
A 1
H22B H 0.553991 0.326484 0.528116 0.086 Uiso 0.8085(10) 1 calc R U P A 1
C23B C 0.52252(16) 0.35514(17) 0.56840(14) 0.0665(13) Uani 0.8085(10) 1 d D U P
A 1
H23B H 0.511302 0.373017 0.551007 0.080 Uiso 0.8085(10) 1 calc R U P A 1
C24B C 0.51401(16) 0.35676(16) 0.60745(14) 0.0649(12) Uani 0.8085(10) 1 d D U P
A 1
C25B C 0.52889(16) 0.32920(17) 0.63220(15) 0.0646(13) Uani 0.8085(10) 1 d D U P
A 1
H25B H 0.521978 0.329447 0.658716 0.077 Uiso 0.8085(10) 1 calc R U P A 1
C26B C 0.55357(17) 0.30150(17) 0.61887(15) 0.0673(14) Uani 0.8085(10) 1 d D U P
A 1
H26B H 0.564047 0.283049 0.636154 0.081 Uiso 0.8085(10) 1 calc R U P A 1
C27B C 0.4275(3) 0.2252(3) 0.2673(3) 0.108(3) Uani 0.8085(10) 1 d D U P A 1
H27D H 0.444026 0.220192 0.245107 0.162 Uiso 0.8085(10) 1 calc R U P A 1
H27E H 0.407754 0.205344 0.268438 0.162 Uiso 0.8085(10) 1 calc R U P A 1
H27F H 0.442407 0.224625 0.291092 0.162 Uiso 0.8085(10) 1 calc R U P A 1
C28B C 0.4096(3) 0.2641(2) 0.26286(18) 0.0930(17) Uani 0.8085(10) 1 d D U P A 1
C29B C 0.4024(3) 0.2807(2) 0.22719(19) 0.1000(19) Uani 0.8085(10) 1 d D U P A 1
H29B H 0.410338 0.267898 0.204308 0.120 Uiso 0.8085(10) 1 calc R U P A 1
C30B C 0.3838(2) 0.3155(2) 0.22459(19) 0.0983(18) Uani 0.8085(10) 1 d D U P A 1
H30B H 0.376070 0.325283 0.200210 0.118 Uiso 0.8085(10) 1 calc R U P A 1
C31B C 0.3767(2) 0.3361(2) 0.25809(16) 0.0864(16) Uani 0.8085(10) 1 d D U P A 1
H31B H 0.366246 0.361371 0.257289 0.104 Uiso 0.8085(10) 1 calc R U P A 1
C32B C 0.3854(2) 0.31825(18) 0.29292(15) 0.0773(14) Uani 0.8085(10) 1 d D U P A
1
C33B C 0.3786(2) 0.33725(18) 0.32986(15) 0.0747(14) Uani 0.8085(10) 1 d D U P A
1
H33B H 0.367101 0.362080 0.330856 0.090 Uiso 0.8085(10) 1 calc R U P A 1
C34B C 0.38340(17) 0.33924(16) 0.39703(14) 0.0695(12) Uani 0.8085(10) 1 d D U P
A 1
C35B C 0.40064(18) 0.37458(16) 0.40315(15) 0.0718(14) Uani 0.8085(10) 1 d D U P
A 1
H35B H 0.414674 0.386525 0.383028 0.086 Uiso 0.8085(10) 1 calc R U P A 1
C36B C 0.39731(17) 0.39269(17) 0.43915(14) 0.0694(13) Uani 0.8085(10) 1 d D U P
A 1
H36B H 0.409079 0.416983 0.443579 0.083 Uiso 0.8085(10) 1 calc R U P A 1
C37B C 0.37668(16) 0.37493(15) 0.46838(13) 0.0653(12) Uani 0.8085(10) 1 d D U P
A 1
C38B C 0.35991(18) 0.33936(18) 0.46179(16) 0.0699(13) Uani 0.8085(10) 1 d D U P
A 1
H38B H 0.345162 0.327770 0.481591 0.084 Uiso 0.8085(10) 1 calc R U P A 1
C39B C 0.36428(18) 0.32028(18) 0.42664(15) 0.0699(14) Uani 0.8085(10) 1 d D U P
A 1
H39B H 0.354473 0.294977 0.422974 0.084 Uiso 0.8085(10) 1 calc R U P A 1
C40B C 0.3611(3) 0.6199(3) 0.1805(2) 0.118(3) Uani 0.8085(10) 1 d D U P A 1
H40D H 0.366155 0.629354 0.154304 0.176 Uiso 0.8085(10) 1 calc R U P A 1
H40E H 0.334121 0.613779 0.183015 0.176 Uiso 0.8085(10) 1 calc R U P A 1
H40F H 0.376062 0.596537 0.185284 0.176 Uiso 0.8085(10) 1 calc R U P A 1
C41B C 0.3715(2) 0.65028(19) 0.20912(16) 0.0895(16) Uani 0.8085(10) 1 d D U P A
1
C42B C 0.3830(3) 0.6875(2) 0.1987(2) 0.1016(19) Uani 0.8085(10) 1 d D U P A 1
H42B H 0.381232 0.695386 0.172496 0.122 Uiso 0.8085(10) 1 calc R U P A 1
C43B C 0.3967(3) 0.7127(2) 0.2258(2) 0.1002(18) Uani 0.8085(10) 1 d D U P A 1
H43B H 0.406519 0.737092 0.218370 0.120 Uiso 0.8085(10) 1 calc R U P A 1
C44B C 0.3959(2) 0.70184(19) 0.26429(18) 0.0883(17) Uani 0.8085(10) 1 d D U P A
1
H44B H 0.404142 0.719053 0.283932 0.106 Uiso 0.8085(10) 1 calc R U P A 1
C45B C 0.3825(2) 0.66477(18) 0.27349(15) 0.0751(13) Uani 0.8085(10) 1 d D U P A
1
C46B C 0.37881(17) 0.65087(18) 0.31309(15) 0.0706(13) Uani 0.8085(10) 1 d D U P
A 1
H46B H 0.385948 0.666824 0.334208 0.085 Uiso 0.8085(10) 1 calc R U P A 1
C47B C 0.36207(13) 0.60248(18) 0.35736(13) 0.0632(12) Uani 0.8085(10) 1 d D U P
A 1
C48B C 0.32646(14) 0.59209(19) 0.37032(16) 0.0627(13) Uani 0.8085(10) 1 d D U P
A 1
H48B H 0.305015 0.595525 0.354155 0.075 Uiso 0.8085(10) 1 calc R U P A 1
C49B C 0.32229(14) 0.57673(17) 0.40677(14) 0.0615(13) Uani 0.8085(10) 1 d D U P
A 1
H49B H 0.297759 0.570049 0.415745 0.074 Uiso 0.8085(10) 1 calc R U P A 1
C50B C 0.35323(13) 0.57087(17) 0.43055(13) 0.0608(12) Uani 0.8085(10) 1 d D U P
A 1
C51B C 0.38867(14) 0.5825(2) 0.41787(15) 0.0708(14) Uani 0.8085(10) 1 d D U P A
1
H51B H 0.409990 0.580005 0.434391 0.085 Uiso 0.8085(10) 1 calc R U P A 1
C52B C 0.39296(14) 0.59760(19) 0.38106(15) 0.0689(13) Uani 0.8085(10) 1 d D U P
A 1
H52B H 0.417401 0.604665 0.372115 0.083 Uiso 0.8085(10) 1 calc R U P A 1
C53B C 0.6093(3) 0.8351(4) 0.4064(3) 0.135(3) Uani 0.8085(10) 1 d D U P A 1
H53D H 0.627543 0.852879 0.394714 0.202 Uiso 0.8085(10) 1 calc R U P A 1
H53E H 0.585756 0.848930 0.412026 0.202 Uiso 0.8085(10) 1 calc R U P A 1
H53F H 0.604051 0.813837 0.388388 0.202 Uiso 0.8085(10) 1 calc R U P A 1
C54B C 0.6253(2) 0.8190(3) 0.4430(2) 0.116(2) Uani 0.8085(10) 1 d D U P A 1
C55B C 0.6631(2) 0.8227(3) 0.4536(3) 0.127(2) Uani 0.8085(10) 1 d D U P A 1
H55B H 0.679714 0.837447 0.437843 0.152 Uiso 0.8085(10) 1 calc R U P A 1
C56B C 0.6768(2) 0.8057(3) 0.4862(3) 0.125(2) Uani 0.8085(10) 1 d D U P A 1
H56B H 0.702260 0.809767 0.493890 0.150 Uiso 0.8085(10) 1 calc R U P A 1
C57B C 0.65331(19) 0.7823(3) 0.5079(2) 0.1055(19) Uani 0.8085(10) 1 d D U P A 1
H57B H 0.662201 0.769727 0.530575 0.127 Uiso 0.8085(10) 1 calc R U P A 1
C58B C 0.61641(18) 0.7779(2) 0.4955(2) 0.0921(16) Uani 0.8085(10) 1 d D U P A 1
C59B C 0.58908(16) 0.7538(2) 0.51610(19) 0.0799(15) Uani 0.8085(10) 1 d D U P A
1
H59B H 0.596194 0.740119 0.538780 0.096 Uiso 0.8085(10) 1 calc R U P A 1
C60B C 0.52924(14) 0.72463(14) 0.51928(18) 0.0677(12) Uani 0.8085(10) 1 d D U P
A 1
C61B C 0.53738(16) 0.68539(15) 0.52131(18) 0.0706(13) Uani 0.8085(10) 1 d D U P
A 1
H61B H 0.561103 0.675990 0.512482 0.085 Uiso 0.8085(10) 1 calc R U P A 1
C62B C 0.51078(14) 0.65989(16) 0.53628(17) 0.0657(13) Uani 0.8085(10) 1 d D U P
A 1
H62B H 0.516412 0.633078 0.537827 0.079 Uiso 0.8085(10) 1 calc R U P A 1
C63B C 0.47589(14) 0.67352(14) 0.54900(16) 0.0641(12) Uani 0.8085(10) 1 d D U P
A 1
C64B C 0.46852(17) 0.71330(15) 0.54751(19) 0.0677(13) Uani 0.8085(10) 1 d D U P
A 1
H64B H 0.445212 0.722975 0.557150 0.081 Uiso 0.8085(10) 1 calc R U P A 1
C65B C 0.49482(16) 0.73866(16) 0.53214(19) 0.0676(13) Uani 0.8085(10) 1 d D U P
A 1
H65B H 0.489271 0.765480 0.530440 0.081 Uiso 0.8085(10) 1 calc R U P A 1
C66B C 0.51003(14) 0.54114(18) 0.61319(15) 0.0611(11) Uani 0.8085(10) 1 d D U P
A 1
C67B C 0.50602(14) 0.50301(17) 0.59686(14) 0.0560(11) Uani 0.8085(10) 1 d D U P
A 1
C68B C 0.50721(15) 0.46631(18) 0.61530(15) 0.0567(11) Uani 0.8085(10) 1 d D U P
A 1
H68B H 0.520687 0.463683 0.638891 0.068 Uiso 0.8085(10) 1 calc R U P A 1
C69B C 0.48882(16) 0.43352(17) 0.59943(16) 0.0630(11) Uani 0.8085(10) 1 d D U P
A 1
C70B C 0.46848(15) 0.43579(16) 0.56348(15) 0.0603(11) Uani 0.8085(10) 1 d D U P
A 1
C71B C 0.43831(16) 0.41152(18) 0.54970(17) 0.0628(12) Uani 0.8085(10) 1 d D U P
A 1
H71B H 0.436014 0.385985 0.559545 0.075 Uiso 0.8085(10) 1 calc R U P A 1
C72B C 0.41236(16) 0.42446(17) 0.52229(16) 0.0627(11) Uani 0.8085(10) 1 d D U P
A 1
C73B C 0.41412(15) 0.46272(17) 0.50674(16) 0.0599(11) Uani 0.8085(10) 1 d D U P
A 1
C74B C 0.38414(15) 0.48504(18) 0.48999(16) 0.0580(11) Uani 0.8085(10) 1 d D U P
A 1
H74B H 0.362965 0.472162 0.479061 0.070 Uiso 0.8085(10) 1 calc R U P A 1
C75B C 0.38557(14) 0.52595(18) 0.48946(15) 0.0611(11) Uani 0.8085(10) 1 d D U P
A 1
C76B C 0.41720(14) 0.54704(17) 0.50485(15) 0.0575(11) Uani 0.8085(10) 1 d D U P
A 1
C77B C 0.41891(16) 0.58590(17) 0.51877(17) 0.0596(12) Uani 0.8085(10) 1 d D U P
A 1
H77B H 0.400961 0.604098 0.509470 0.072 Uiso 0.8085(10) 1 calc R U P A 1
C78B C 0.44593(16) 0.59817(16) 0.54550(17) 0.0626(11) Uani 0.8085(10) 1 d D U P
A 1
C79B C 0.47400(15) 0.57193(15) 0.56057(16) 0.0578(11) Uani 0.8085(10) 1 d D U P
A 1
C80B C 0.49493(15) 0.57390(18) 0.59585(16) 0.0583(11) Uani 0.8085(10) 1 d D U P
A 1
H80B H 0.498611 0.598340 0.607792 0.070 Uiso 0.8085(10) 1 calc R U P A 1
C81B C 0.49103(14) 0.50271(16) 0.55951(14) 0.0558(11) Uani 0.8085(10) 1 d D U P
A 1
C82B C 0.47335(14) 0.47009(15) 0.54345(15) 0.0569(11) Uani 0.8085(10) 1 d D U P
A 1
C83B C 0.44668(14) 0.48357(16) 0.51555(15) 0.0560(11) Uani 0.8085(10) 1 d D U P
A 1
C84B C 0.44815(14) 0.52395(16) 0.51469(15) 0.0558(11) Uani 0.8085(10) 1 d D U P
A 1
C85B C 0.47587(15) 0.53613(15) 0.54167(15) 0.0572(11) Uani 0.8085(10) 1 d D U P
A 1
C301 C 0.7000(4) 0.3956(3) 0.2966(4) 0.157(3) Uani 1 1 d . U . . .
H301 H 0.698626 0.370042 0.286607 0.188 Uiso 1 1 calc R U . . .
C302 C 0.7275(3) 0.4032(4) 0.3219(3) 0.153(4) Uani 1 1 d . U . . .
H302 H 0.744443 0.383189 0.329277 0.184 Uiso 1 1 calc R U . . .
C303 C 0.7320(2) 0.4415(3) 0.3383(2) 0.131(3) Uani 1 1 d . U . . .
C304 C 0.7648(3) 0.4591(5) 0.3525(3) 0.160(4) Uani 1 1 d . U . . .
H304 H 0.785433 0.443463 0.360497 0.192 Uiso 1 1 calc R U . . .
C305 C 0.7676(2) 0.4988(4) 0.3550(2) 0.140(3) Uani 1 1 d . U . . .
H305 H 0.790058 0.509207 0.365960 0.168 Uiso 1 1 calc R U . . .
C306 C 0.7386(2) 0.5261(3) 0.3419(2) 0.124(2) Uani 1 1 d . U . . .
C307 C 0.7411(3) 0.5649(4) 0.3302(3) 0.141(3) Uani 1 1 d . U . . .
H307 H 0.761556 0.580419 0.338765 0.169 Uiso 1 1 calc R U . . .
C308 C 0.7146(3) 0.5801(3) 0.3067(3) 0.127(3) Uani 1 1 d . U . . .
H308 H 0.716671 0.606780 0.300499 0.152 Uiso 1 1 calc R U . . .
C309 C 0.6832(2) 0.5589(3) 0.2904(2) 0.114(2) Uani 1 1 d . U . . .
C310 C 0.6616(3) 0.5632(4) 0.2562(3) 0.133(3) Uani 1 1 d . U . . .
H310 H 0.660154 0.588409 0.245332 0.160 Uiso 1 1 calc R U . . .
C311 C 0.6436(2) 0.5356(3) 0.2382(2) 0.119(2) Uani 1 1 d . U . . .
H311 H 0.630200 0.541632 0.215162 0.143 Uiso 1 1 calc R U . . .
C312 C 0.64315(18) 0.4954(3) 0.2524(2) 0.115(2) Uani 1 1 d . U . . .
C313 C 0.6382(2) 0.4594(4) 0.2340(3) 0.141(3) Uani 1 1 d . U . . .
H313 H 0.624784 0.459306 0.210219 0.170 Uiso 1 1 calc R U . . .
C314 C 0.6512(3) 0.4238(4) 0.2478(3) 0.137(3) Uani 1 1 d . U . . .
H314 H 0.645931 0.400758 0.233941 0.165 Uiso 1 1 calc R U . . .
C315 C 0.6731(3) 0.4223(3) 0.2837(3) 0.128(2) Uani 1 1 d . U . . .
C316 C 0.6744(2) 0.4569(2) 0.3053(2) 0.1022(17) Uani 1 1 d . U . . .
C317 C 0.70246(18) 0.4671(3) 0.33200(19) 0.0994(17) Uani 1 1 d . U . . .
C318 C 0.70455(16) 0.5068(2) 0.33231(17) 0.0923(16) Uani 1 1 d . U . . .
C319 C 0.67776(18) 0.5219(2) 0.30682(18) 0.0927(15) Uani 1 1 d . U . . .
C320 C 0.65878(16) 0.4912(2) 0.28955(19) 0.0944(16) Uani 1 1 d . U . . .
B1 B 0.8025(3) 0.3719(3) 0.6357(3) 0.153(5) Uani 1 1 d D U . . .
F1 F 0.8242(4) 0.3696(4) 0.6018(4) 0.171(5) Uiso 0.514(11) 1 d D U P B 1
F2 F 0.8166(3) 0.3948(3) 0.6608(3) 0.133(4) Uiso 0.514(11) 1 d D U P B 1
F3 F 0.7938(3) 0.3339(3) 0.6434(3) 0.128(4) Uiso 0.514(11) 1 d D U P B 1
F4 F 0.7685(3) 0.3885(3) 0.6189(4) 0.116(3) Uiso 0.514(11) 1 d D U P B 1
F3' F 0.8053(4) 0.3523(3) 0.6743(4) 0.155(5) Uiso 0.486(11) 1 d D U P B 2
F2' F 0.8338(5) 0.3966(4) 0.6406(6) 0.198(7) Uiso 0.486(11) 1 d D U P B 2
F1' F 0.7691(4) 0.3904(4) 0.6367(5) 0.158(5) Uiso 0.486(11) 1 d D U P B 2
F4' F 0.8107(5) 0.3418(5) 0.6131(5) 0.204(7) Uiso 0.486(11) 1 d D U P B 2
B2 B 0.5646(3) 0.3367(3) 0.9056(3) 0.150(4) Uiso 1 1 d D U . . .
F5 F 0.5638(7) 0.3648(5) 0.9329(6) 0.242(9) Uiso 0.463(11) 1 d D U P C 1
F6 F 0.6062(3) 0.3332(3) 0.9011(3) 0.127(4) Uiso 0.463(11) 1 d D U P C 1
F7 F 0.5559(3) 0.3026(3) 0.9262(3) 0.125(4) Uiso 0.463(11) 1 d D U P C 1
F8 F 0.5486(3) 0.3380(4) 0.8719(3) 0.125(4) Uiso 0.463(11) 1 d D U P C 1
F5' F 0.5630(4) 0.3165(4) 0.8705(3) 0.168(4) Uiso 0.537(11) 1 d D U P C 2
F8' F 0.5455(3) 0.3210(3) 0.9347(3) 0.117(3) Uiso 0.537(11) 1 d D U P C 2
F7' F 0.5952(3) 0.3565(3) 0.9109(3) 0.138(4) Uiso 0.537(11) 1 d D U P C 2
F6' F 0.5354(5) 0.3644(5) 0.8930(6) 0.245(8) Uiso 0.537(11) 1 d D U P C 2
B3 B 0.5224(3) 0.2378(3) 0.7198(3) 0.146(4) Uiso 1 1 d D U . . .
F12 F 0.49109(19) 0.21803(18) 0.70917(19) 0.165(2) Uiso 1 1 d D U . . .
F9 F 0.5513(3) 0.2371(4) 0.6933(3) 0.138(4) Uiso 0.515(12) 1 d D U P D 1
F10 F 0.5155(3) 0.2788(3) 0.7120(3) 0.142(4) Uiso 0.515(12) 1 d D U P D 1
F11 F 0.5271(3) 0.2342(4) 0.7580(3) 0.125(4) Uiso 0.515(12) 1 d D U P D 1
F9' F 0.5528(4) 0.2094(4) 0.7192(5) 0.201(7) Uiso 0.485(12) 1 d D U P D 2
F10' F 0.5403(4) 0.2597(4) 0.6937(3) 0.148(4) Uiso 0.485(12) 1 d D U P D 2
F11' F 0.5257(4) 0.2497(4) 0.7584(3) 0.132(4) Uiso 0.485(12) 1 d D U P D 2
B4 B 0.3605(3) 0.4178(3) 0.1872(3) 0.121(3) Uiso 1 1 d D U . . .
F13 F 0.3869(4) 0.3966(3) 0.1679(3) 0.152(4) Uiso 0.538(13) 1 d D U P E 1
F14 F 0.3672(5) 0.4551(3) 0.1719(4) 0.188(5) Uiso 0.538(13) 1 d D U P E 1
F15 F 0.3599(4) 0.4159(3) 0.2245(2) 0.127(3) Uiso 0.538(13) 1 d D U P E 1
F16 F 0.3250(4) 0.4060(6) 0.1728(6) 0.283(8) Uiso 0.538(13) 1 d D U P E 1
F16' F 0.3822(5) 0.4216(4) 0.2202(4) 0.161(5) Uiso 0.462(13) 1 d D U P E 2
F14' F 0.3677(6) 0.3837(4) 0.1680(4) 0.176(6) Uiso 0.462(13) 1 d D U P E 2
F13' F 0.3271(5) 0.4024(5) 0.2063(7) 0.233(8) Uiso 0.462(13) 1 d D U P E 2
F15' F 0.3420(5) 0.4471(4) 0.1712(4) 0.177(6) Uiso 0.462(13) 1 d D U P E 2
B5 B 0.250000 0.250000 0.4533(4) 0.126(4) Uani 1 2 d S TU P . .
F17 F 0.27566(17) 0.2303(2) 0.43165(15) 0.166(2) Uani 1 1 d . U . . .
F18 F 0.2669(2) 0.27667(19) 0.4764(2) 0.183(3) Uani 1 1 d . U . . .
O1S O 0.5180(4) 0.4097(4) 0.1967(4) 0.176(4) Uiso 0.678(7) 1 d D U P F 1
C50S C 0.5627(7) 0.4375(7) 0.1607(7) 0.229(9) Uiso 0.678(7) 1 d D U P F 1
H50A H 0.588872 0.439267 0.151438 0.343 Uiso 0.678(7) 1 calc R U P F 1
H50B H 0.545762 0.433190 0.138738 0.343 Uiso 0.678(7) 1 calc R U P F 1
H50C H 0.555809 0.461691 0.173680 0.343 Uiso 0.678(7) 1 calc R U P F 1
C51S C 0.5595(5) 0.4061(6) 0.1873(6) 0.182(6) Uiso 0.678(7) 1 d D U P F 1
H51C H 0.575616 0.409804 0.210325 0.218 Uiso 0.678(7) 1 calc R U P F 1
H51D H 0.565455 0.380978 0.174985 0.218 Uiso 0.678(7) 1 calc R U P F 1
C52S C 0.5096(5) 0.3808(5) 0.2217(5) 0.168(5) Uiso 0.678(7) 1 d D U P F 1
H52C H 0.528726 0.380928 0.242565 0.202 Uiso 0.678(7) 1 calc R U P F 1
H52D H 0.512074 0.355925 0.207788 0.202 Uiso 0.678(7) 1 calc R U P F 1
C53S C 0.4730(6) 0.3820(6) 0.2391(6) 0.177(6) Uiso 0.678(7) 1 d D U P F 1
H53G H 0.470013 0.359838 0.256508 0.266 Uiso 0.678(7) 1 calc R U P F 1
H53H H 0.470253 0.406035 0.253862 0.266 Uiso 0.678(7) 1 calc R U P F 1
H53I H 0.453545 0.380948 0.218968 0.266 Uiso 0.678(7) 1 calc R U P F 1
C50T C 0.4713(11) 0.4393(11) 0.1054(10) 0.172(12) Uiso 0.322(7) 1 d D U P F 2
H50D H 0.453838 0.435502 0.083724 0.258 Uiso 0.322(7) 1 calc R U P F 2
H50E H 0.466897 0.464827 0.116903 0.258 Uiso 0.322(7) 1 calc R U P F 2
H50F H 0.497389 0.437695 0.096111 0.258 Uiso 0.322(7) 1 calc R U P F 2
C51T C 0.4655(13) 0.4128(11) 0.1312(11) 0.188(9) Uiso 0.322(7) 1 d D U P F 2
H51X H 0.468364 0.388105 0.116988 0.226 Uiso 0.322(7) 1 calc R U P F 2
H51Y H 0.438288 0.414866 0.137496 0.226 Uiso 0.322(7) 1 calc R U P F 2
C52T C 0.4687(13) 0.3702(10) 0.1846(11) 0.184(7) Uiso 0.322(7) 1 d D U P F 2
H52X H 0.443685 0.364914 0.172904 0.220 Uiso 0.322(7) 1 calc R U P F 2
H52Y H 0.485699 0.348864 0.176762 0.220 Uiso 0.322(7) 1 calc R U P F 2
C53T C 0.4649(13) 0.3684(12) 0.2201(12) 0.178(10) Uiso 0.322(7) 1 d D U P F 2
H53J H 0.454955 0.342862 0.227208 0.267 Uiso 0.322(7) 1 calc R U P F 2
H53K H 0.489479 0.372294 0.232591 0.267 Uiso 0.322(7) 1 calc R U P F 2
H53Z H 0.447233 0.388433 0.228711 0.267 Uiso 0.322(7) 1 calc R U P F 2
O1T O 0.4835(9) 0.4064(8) 0.1670(8) 0.206(7) Uiso 0.322(7) 1 d D U P F 2
O3S O 0.6603(3) 0.2700(3) 0.3587(3) 0.150(3) Uiso 0.75 1 d D . P . .
C58S C 0.6801(6) 0.2865(6) 0.2953(5) 0.204(7) Uiso 0.75 1 d D U P . .
H58A H 0.697375 0.304259 0.282108 0.307 Uiso 0.75 1 calc R U P . .
H58B H 0.687163 0.259747 0.289238 0.307 Uiso 0.75 1 calc R U P . .
H58C H 0.654158 0.291308 0.286698 0.307 Uiso 0.75 1 calc R U P . .
C59S C 0.6826(5) 0.2925(4) 0.3367(4) 0.155(5) Uiso 0.75 1 d D U P . .
H59U H 0.709176 0.288389 0.344737 0.186 Uiso 0.75 1 calc R U P . .
H59V H 0.676270 0.319855 0.342205 0.186 Uiso 0.75 1 calc R U P . .
C60S C 0.6527(5) 0.2780(4) 0.3978(4) 0.161(5) Uiso 0.75 1 d D U P . .
H60A H 0.676545 0.288115 0.408895 0.193 Uiso 0.75 1 calc R U P . .
H60B H 0.634473 0.299656 0.397985 0.193 Uiso 0.75 1 calc R U P . .
C61S C 0.6400(6) 0.2525(6) 0.4222(5) 0.189(6) Uiso 0.75 1 d D U P . .
H61C H 0.636840 0.264557 0.447585 0.283 Uiso 0.75 1 calc R U P . .
H61D H 0.615527 0.242665 0.413164 0.283 Uiso 0.75 1 calc R U P . .
H61T H 0.657983 0.231019 0.424173 0.283 Uiso 0.75 1 calc R U P . .
O4S O 0.8007(5) 0.4208(5) 0.4799(4) 0.087(4) Uiso 0.25 1 d D U P G 1
C62S C 0.8200(8) 0.4234(8) 0.4429(7) 0.090(5) Uiso 0.25 1 d D U P G 1
H62U H 0.847502 0.426679 0.446867 0.108 Uiso 0.25 1 calc R U P G 1
H62V H 0.810426 0.445840 0.428072 0.108 Uiso 0.25 1 calc R U P G 1
C63S C 0.8125(7) 0.3875(6) 0.4217(6) 0.074(5) Uiso 0.25 1 d D U P G 1
H63A H 0.825187 0.388439 0.396589 0.111 Uiso 0.25 1 calc R U P G 1
H63B H 0.822126 0.365483 0.436604 0.111 Uiso 0.25 1 calc R U P G 1
H63Q H 0.785195 0.384569 0.417883 0.111 Uiso 0.25 1 calc R U P G 1
C64S C 0.8002(9) 0.4575(7) 0.4999(8) 0.094(5) Uiso 0.25 1 d D U P G 1
H64C H 0.813061 0.477751 0.484486 0.113 Uiso 0.25 1 calc R U P G 1
H64D H 0.773925 0.465881 0.505176 0.113 Uiso 0.25 1 calc R U P G 1
C65S C 0.8201(11) 0.4502(10) 0.5349(9) 0.136(8) Uiso 0.25 1 d D U P G 1
H65C H 0.821013 0.473903 0.550332 0.204 Uiso 0.25 1 calc R U P G 1
H65D H 0.806976 0.429920 0.549449 0.204 Uiso 0.25 1 calc R U P G 1
H65E H 0.845844 0.441709 0.528900 0.204 Uiso 0.25 1 calc R U P G 1
C63T C 0.8233(7) 0.4090(6) 0.4272(6) 0.071(5) Uiso 0.25 1 d D U P H 2
H63C H 0.836581 0.413989 0.402899 0.106 Uiso 0.25 1 calc R U P H 2
H63D H 0.838202 0.391018 0.442994 0.106 Uiso 0.25 1 calc R U P H 2
H63E H 0.798515 0.397543 0.421750 0.106 Uiso 0.25 1 calc R U P H 2
C62T C 0.8181(7) 0.4465(7) 0.4489(6) 0.087(4) Uiso 0.25 1 d D U P H 2
H62C H 0.843154 0.458226 0.453963 0.105 Uiso 0.25 1 calc R U P H 2
H62D H 0.803453 0.464754 0.432712 0.105 Uiso 0.25 1 calc R U P H 2
C64T C 0.7942(9) 0.4752(8) 0.5064(7) 0.101(5) Uiso 0.25 1 d D U P H 2
H64E H 0.778833 0.494786 0.492698 0.121 Uiso 0.25 1 calc R U P H 2
H64F H 0.818722 0.486864 0.513992 0.121 Uiso 0.25 1 calc R U P H 2
C65T C 0.7738(6) 0.4593(6) 0.5405(6) 0.076(5) Uiso 0.25 1 d D U P H 2
H65F H 0.768396 0.480228 0.558783 0.115 Uiso 0.25 1 calc R U P H 2
H65G H 0.749980 0.447545 0.532005 0.115 Uiso 0.25 1 calc R U P H 2
H65H H 0.789510 0.439694 0.553107 0.115 Uiso 0.25 1 calc R U P H 2
O4T O 0.7996(5) 0.4412(6) 0.4834(5) 0.088(3) Uiso 0.25 1 d D U P H 2
Cu5' Cu 0.66143(18) 0.2843(2) 0.5824(2) 0.108(2) Uani 0.1915(10) 1 d . . P A 2
Cu3' Cu 0.3633(2) 0.5684(2) 0.2641(2) 0.109(2) Uani 0.1915(10) 1 d . . P A 2
Cu4' Cu 0.4350(2) 0.2674(3) 0.3559(2) 0.126(3) Uani 0.1915(10) 1 d . . P A 2
Cu1' Cu 0.7291(3) 0.5986(4) 0.6329(3) 0.112(4) Uani 0.1915(10) 1 d . . P A 2
Cu2' Cu 0.5377(4) 0.7764(4) 0.4406(4) 0.161(5) Uani 0.1915(10) 1 d . . P A 2
S1C S 0.7154(2) 0.5858(3) 0.4237(2) 0.094(2) Uani 0.1915(10) 1 d D U P A 2
S2C S 0.6035(3) 0.6204(2) 0.3144(2) 0.101(2) Uani 0.1915(10) 1 d D U P A 2
S3C S 0.5466(2) 0.4770(3) 0.2582(2) 0.0908(19) Uani 0.1915(10) 1 d D U P A 2
S4C S 0.6183(2) 0.3571(2) 0.3390(3) 0.0929(19) Uani 0.1915(10) 1 d D U P A 2
S5C S 0.7238(2) 0.4270(3) 0.4416(2) 0.0901(19) Uani 0.1915(10) 1 d D U P A 2
N1C N 0.7238(9) 0.6527(5) 0.6648(4) 0.080(3) Uiso 0.1915(10) 1 d D U P A 2
N2C N 0.7262(7) 0.6346(5) 0.5896(3) 0.072(3) Uiso 0.1915(10) 1 d D U P A 2
N3C N 0.4942(6) 0.8090(7) 0.4325(7) 0.091(3) Uiso 0.1915(10) 1 d D U P A 2
N4C N 0.5296(6) 0.7537(6) 0.3929(7) 0.085(3) Uiso 0.1915(10) 1 d D U P A 2
N5C N 0.3112(3) 0.5384(4) 0.2587(7) 0.063(2) Uiso 0.1915(10) 1 d D U P A 2
N6C N 0.3834(3) 0.5207(5) 0.2497(6) 0.069(3) Uiso 0.1915(10) 1 d D U P A 2
N7C N 0.4230(4) 0.2126(6) 0.3815(10) 0.085(3) Uiso 0.1915(10) 1 d D U P A 2
N8C N 0.4845(4) 0.2536(5) 0.3640(7) 0.076(3) Uiso 0.1915(10) 1 d D U P A 2
N9C N 0.6828(7) 0.2813(6) 0.6374(4) 0.084(3) Uiso 0.1915(10) 1 d D U P A 2
N10C N 0.7000(6) 0.3246(5) 0.5769(4) 0.082(3) Uiso 0.1915(10) 1 d D U P A 2
C1C C 0.7247(17) 0.6282(8) 0.7300(6) 0.091(7) Uiso 0.1915(10) 1 d D U P A 2
H1CA H 0.722995 0.637828 0.756552 0.136 Uiso 0.1915(10) 1 calc R U P A 2
H1CB H 0.704038 0.610012 0.725090 0.136 Uiso 0.1915(10) 1 calc R U P A 2
H1CC H 0.749008 0.615083 0.726308 0.136 Uiso 0.1915(10) 1 calc R U P A 2
C2C C 0.7219(10) 0.6614(6) 0.7025(4) 0.083(3) Uiso 0.1915(10) 1 d D U P A 2
C3C C 0.7172(12) 0.6994(7) 0.7152(5) 0.088(3) Uiso 0.1915(10) 1 d D U P A 2
H3C H 0.715546 0.704756 0.742047 0.106 Uiso 0.1915(10) 1 calc R U P A 2
C4C C 0.7151(11) 0.7290(6) 0.6888(6) 0.091(3) Uiso 0.1915(10) 1 d D U P A 2
H4C H 0.711837 0.754987 0.697139 0.109 Uiso 0.1915(10) 1 calc R U P A 2
C5C C 0.7178(10) 0.7205(5) 0.6496(5) 0.086(3) Uiso 0.1915(10) 1 d D U P A 2
H5C H 0.717112 0.740375 0.630689 0.104 Uiso 0.1915(10) 1 calc R U P A 2
C6C C 0.7214(7) 0.6818(5) 0.6390(4) 0.078(3) Uiso 0.1915(10) 1 d D U P A 2
C7C C 0.7221(7) 0.6703(5) 0.5982(4) 0.075(3) Uiso 0.1915(10) 1 d D U P A 2
H7C H 0.719608 0.689140 0.578418 0.090 Uiso 0.1915(10) 1 calc R U P A 2
C8C C 0.7247(6) 0.6232(5) 0.5500(3) 0.074(3) Uiso 0.1915(10) 1 d D U P A 2
C9C C 0.7345(7) 0.6484(4) 0.5202(4) 0.081(3) Uiso 0.1915(10) 1 d D U P A 2
H9C H 0.743213 0.673708 0.526113 0.097 Uiso 0.1915(10) 1 calc R U P A 2
C10C C 0.7316(7) 0.6366(4) 0.4821(3) 0.085(3) Uiso 0.1915(10) 1 d D U P A 2
H10C H 0.738686 0.653830 0.462010 0.102 Uiso 0.1915(10) 1 calc R U P A 2
C11C C 0.7183(5) 0.5999(4) 0.4730(3) 0.085(3) Uiso 0.1915(10) 1 d D U P A 2
C12C C 0.7086(7) 0.5750(4) 0.5026(3) 0.079(3) Uiso 0.1915(10) 1 d D U P A 2
H12C H 0.699426 0.549894 0.496715 0.095 Uiso 0.1915(10) 1 calc R U P A 2
C13C C 0.7123(7) 0.5865(5) 0.5408(3) 0.076(3) Uiso 0.1915(10) 1 d D U P A 2
H13C H 0.706115 0.568831 0.560849 0.092 Uiso 0.1915(10) 1 calc R U P A 2
C14C C 0.4943(9) 0.8477(11) 0.4907(8) 0.100(7) Uiso 0.1915(10) 1 d D U P A 2
H14G H 0.478105 0.866448 0.503998 0.150 Uiso 0.1915(10) 1 calc R U P A 2
H14H H 0.498481 0.825276 0.507478 0.150 Uiso 0.1915(10) 1 calc R U P A 2
H14I H 0.518651 0.859776 0.484571 0.150 Uiso 0.1915(10) 1 calc R U P A 2
C15C C 0.4755(6) 0.8349(6) 0.4541(6) 0.097(3) Uiso 0.1915(10) 1 d D U P A 2
C16C C 0.4405(6) 0.8493(7) 0.4431(7) 0.104(3) Uiso 0.1915(10) 1 d D U P A 2
H16C H 0.427635 0.867271 0.459194 0.125 Uiso 0.1915(10) 1 calc R U P A 2
C17C C 0.4243(6) 0.8374(7) 0.4088(7) 0.106(3) Uiso 0.1915(10) 1 d D U P A 2
H17C H 0.400412 0.847218 0.400960 0.127 Uiso 0.1915(10) 1 calc R U P A 2
C18C C 0.4435(6) 0.8110(7) 0.3859(7) 0.102(3) Uiso 0.1915(10) 1 d D U P A 2
H18C H 0.433366 0.802657 0.361932 0.122 Uiso 0.1915(10) 1 calc R U P A 2
C19C C 0.4782(5) 0.7972(6) 0.3993(6) 0.092(3) Uiso 0.1915(10) 1 d D U P A 2
C20C C 0.4991(6) 0.7670(6) 0.3784(6) 0.087(3) Uiso 0.1915(10) 1 d D U P A 2
H20C H 0.490053 0.757502 0.354372 0.105 Uiso 0.1915(10) 1 calc R U P A 2
C21C C 0.5477(5) 0.7222(5) 0.3741(5) 0.082(3) Uiso 0.1915(10) 1 d D U P A 2
C22C C 0.5751(6) 0.7015(6) 0.3938(5) 0.084(3) Uiso 0.1915(10) 1 d D U P A 2
H22C H 0.582730 0.709324 0.418907 0.101 Uiso 0.1915(10) 1 calc R U P A 2
C23C C 0.5915(6) 0.6695(5) 0.3766(5) 0.085(3) Uiso 0.1915(10) 1 d D U P A 2
H23C H 0.610078 0.655000 0.390150 0.102 Uiso 0.1915(10) 1 calc R U P A 2
C24C C 0.5807(5) 0.6584(4) 0.3398(4) 0.088(3) Uiso 0.1915(10) 1 d D U P A 2
C25C C 0.5528(6) 0.6788(5) 0.3203(5) 0.088(4) Uiso 0.1915(10) 1 d D U P A 2
H25C H 0.544945 0.670695 0.295357 0.105 Uiso 0.1915(10) 1 calc R U P A 2
C26C C 0.5366(6) 0.7109(5) 0.3374(5) 0.084(3) Uiso 0.1915(10) 1 d D U P A 2
H26C H 0.517800 0.725187 0.323960 0.101 Uiso 0.1915(10) 1 calc R U P A 2
C27C C 0.2676(6) 0.5895(5) 0.2753(11) 0.069(5) Uiso 0.1915(10) 1 d D U P A 2
H27G H 0.240448 0.593289 0.279844 0.104 Uiso 0.1915(10) 1 calc R U P A 2
H27H H 0.281698 0.596647 0.298568 0.104 Uiso 0.1915(10) 1 calc R U P A 2
H27I H 0.275681 0.605852 0.253684 0.104 Uiso 0.1915(10) 1 calc R U P A 2
C28C C 0.2749(4) 0.5480(4) 0.2658(6) 0.063(2) Uiso 0.1915(10) 1 d D U P A 2
C29C C 0.2462(4) 0.5208(5) 0.2627(7) 0.060(3) Uiso 0.1915(10) 1 d D U P A 2
H29C H 0.220915 0.527737 0.268735 0.072 Uiso 0.1915(10) 1 calc R U P A 2
C30C C 0.2545(4) 0.4836(5) 0.2510(7) 0.062(3) Uiso 0.1915(10) 1 d D U P A 2
H30C H 0.234941 0.464847 0.248672 0.075 Uiso 0.1915(10) 1 calc R U P A 2
C31C C 0.2916(4) 0.4739(4) 0.2428(7) 0.064(3) Uiso 0.1915(10) 1 d D U P A 2
H31C H 0.298046 0.448749 0.234012 0.077 Uiso 0.1915(10) 1 calc R U P A 2
C32C C 0.3191(3) 0.5021(4) 0.2477(6) 0.063(3) Uiso 0.1915(10) 1 d D U P A 2
C33C C 0.3594(3) 0.4932(5) 0.2434(7) 0.065(3) Uiso 0.1915(10) 1 d D U P A 2
H33C H 0.367688 0.468101 0.236174 0.078 Uiso 0.1915(10) 1 calc R U P A 2
C34C C 0.4229(3) 0.5127(5) 0.2490(5) 0.070(3) Uiso 0.1915(10) 1 d D U P A 2
C35C C 0.4470(3) 0.5354(5) 0.2707(6) 0.072(2) Uiso 0.1915(10) 1 d D U P A 2
H35C H 0.437620 0.557759 0.283491 0.086 Uiso 0.1915(10) 1 calc R U P A 2
C36C C 0.4851(3) 0.5256(5) 0.2740(6) 0.076(3) Uiso 0.1915(10) 1 d D U P A 2
H36C H 0.501572 0.541031 0.289305 0.091 Uiso 0.1915(10) 1 calc R U P A 2
C37C C 0.4990(3) 0.4934(5) 0.2550(5) 0.082(3) Uiso 0.1915(10) 1 d D U P A 2
C38C C 0.4750(3) 0.4712(5) 0.2324(6) 0.080(3) Uiso 0.1915(10) 1 d D U P A 2
H38C H 0.484645 0.449187 0.219208 0.096 Uiso 0.1915(10) 1 calc R U P A 2
C39C C 0.4370(3) 0.4809(5) 0.2290(6) 0.076(3) Uiso 0.1915(10) 1 d D U P A 2
H39C H 0.420809 0.465838 0.213087 0.091 Uiso 0.1915(10) 1 calc R U P A 2
C40C C 0.3547(5) 0.2103(11) 0.3788(17) 0.103(7) Uiso 0.1915(10) 1 d D U P A 2
H40G H 0.333964 0.192901 0.385826 0.154 Uiso 0.1915(10) 1 calc R U P A 2
H40H H 0.351915 0.234824 0.392661 0.154 Uiso 0.1915(10) 1 calc R U P A 2
H40I H 0.354156 0.215105 0.350904 0.154 Uiso 0.1915(10) 1 calc R U P A 2
C41C C 0.3916(5) 0.1921(7) 0.3894(9) 0.093(3) Uiso 0.1915(10) 1 d D U P A 2
C42C C 0.3937(6) 0.1556(7) 0.4066(10) 0.098(3) Uiso 0.1915(10) 1 d D U P A 2
H42C H 0.371256 0.141510 0.412098 0.118 Uiso 0.1915(10) 1 calc R U P A 2
C43C C 0.4286(7) 0.1400(6) 0.4155(9) 0.100(3) Uiso 0.1915(10) 1 d D U P A 2
H43C H 0.430267 0.115317 0.427508 0.121 Uiso 0.1915(10) 1 calc R U P A 2
C44C C 0.4611(6) 0.1606(5) 0.4069(8) 0.095(3) Uiso 0.1915(10) 1 d D U P A 2
H44C H 0.485406 0.150345 0.412329 0.114 Uiso 0.1915(10) 1 calc R U P A 2
C45C C 0.4568(5) 0.1971(5) 0.3900(7) 0.085(3) Uiso 0.1915(10) 1 d D U P A 2
C46C C 0.4898(5) 0.2207(5) 0.3801(8) 0.080(3) Uiso 0.1915(10) 1 d D U P A 2
H46C H 0.514706 0.211835 0.385423 0.097 Uiso 0.1915(10) 1 calc R U P A 2
C47C C 0.5162(4) 0.2778(4) 0.3560(6) 0.075(3) Uiso 0.1915(10) 1 d D U P A 2
C48C C 0.5530(4) 0.2639(4) 0.3569(7) 0.081(4) Uiso 0.1915(10) 1 d D U P A 2
H48C H 0.557376 0.237116 0.360683 0.097 Uiso 0.1915(10) 1 calc R U P A 2
C49C C 0.5834(4) 0.2886(4) 0.3523(7) 0.082(3) Uiso 0.1915(10) 1 d D U P A 2
H49C H 0.608472 0.278762 0.353517 0.098 Uiso 0.1915(10) 1 calc R U P A 2
C50C C 0.5776(3) 0.3279(3) 0.3459(6) 0.084(3) Uiso 0.1915(10) 1 d D U P A 2
C51C C 0.5408(4) 0.3416(4) 0.3443(7) 0.079(3) Uiso 0.1915(10) 1 d D U P A 2
H51E H 0.536333 0.368312 0.339820 0.095 Uiso 0.1915(10) 1 calc R U P A 2
C52C C 0.5104(4) 0.3168(4) 0.3494(7) 0.077(3) Uiso 0.1915(10) 1 d D U P A 2
H52E H 0.485325 0.326642 0.348244 0.092 Uiso 0.1915(10) 1 calc R U P A 2
C53C C 0.6443(10) 0.2283(9) 0.6617(8) 0.088(5) Uiso 0.1915(10) 1 d D U P A 2
H53L H 0.621257 0.239709 0.650913 0.132 Uiso 0.1915(10) 1 calc R U P A 2
H53M H 0.638424 0.215754 0.686365 0.132 Uiso 0.1915(10) 1 calc R U P A 2
H53N H 0.654439 0.209093 0.643644 0.132 Uiso 0.1915(10) 1 calc R U P A 2
C54C C 0.6731(6) 0.2593(6) 0.6681(5) 0.089(3) Uiso 0.1915(10) 1 d D U P A 2
C55C C 0.6897(8) 0.2652(7) 0.7041(5) 0.094(3) Uiso 0.1915(10) 1 d D U P A 2
H55C H 0.682409 0.249710 0.725507 0.112 Uiso 0.1915(10) 1 calc R U P A 2
C56C C 0.7167(8) 0.2934(7) 0.7087(4) 0.098(3) Uiso 0.1915(10) 1 d D U P A 2
H56C H 0.727964 0.297594 0.733256 0.118 Uiso 0.1915(10) 1 calc R U P A 2
C57C C 0.7274(7) 0.3158(7) 0.6774(5) 0.096(3) Uiso 0.1915(10) 1 d D U P A 2
H57C H 0.746351 0.335119 0.679785 0.115 Uiso 0.1915(10) 1 calc R U P A 2
C58C C 0.7094(6) 0.3090(5) 0.6424(4) 0.086(3) Uiso 0.1915(10) 1 d D U P A 2
C59C C 0.7181(6) 0.3323(6) 0.6084(4) 0.084(3) Uiso 0.1915(10) 1 d D U P A 2
H59C H 0.736338 0.352459 0.609415 0.101 Uiso 0.1915(10) 1 calc R U P A 2
C60C C 0.7071(5) 0.3491(5) 0.5449(4) 0.080(3) Uiso 0.1915(10) 1 d D U P A 2
C61C C 0.7401(5) 0.3706(6) 0.5416(4) 0.083(3) Uiso 0.1915(10) 1 d D U P A 2
H61E H 0.759333 0.368445 0.560664 0.099 Uiso 0.1915(10) 1 calc R U P A 2
C62C C 0.7450(4) 0.3951(6) 0.5105(4) 0.083(3) Uiso 0.1915(10) 1 d D U P A 2
H62E H 0.767603 0.409762 0.507852 0.100 Uiso 0.1915(10) 1 calc R U P A 2
C63C C 0.7165(4) 0.3981(5) 0.4831(4) 0.086(3) Uiso 0.1915(10) 1 d D U P A 2
C64C C 0.6832(4) 0.3771(6) 0.4867(5) 0.082(3) Uiso 0.1915(10) 1 d D U P A 2
H64G H 0.663705 0.379778 0.468100 0.098 Uiso 0.1915(10) 1 calc R U P A 2
C65C C 0.6787(5) 0.3522(6) 0.5178(5) 0.081(3) Uiso 0.1915(10) 1 d D U P A 2
H65I H 0.656266 0.337323 0.520288 0.097 Uiso 0.1915(10) 1 calc R U P A 2
C66C C 0.6817(3) 0.5483(3) 0.4217(4) 0.075(2) Uiso 0.1915(10) 1 d D U P A 2
C67C C 0.6458(4) 0.5561(3) 0.4032(4) 0.065(3) Uiso 0.1915(10) 1 d D U P A 2
C68C C 0.6362(5) 0.5865(4) 0.3772(5) 0.071(3) Uiso 0.1915(10) 1 d D U P A 2
H68C H 0.649358 0.610368 0.379356 0.085 Uiso 0.1915(10) 1 calc R U P A 2
C69C C 0.6085(4) 0.5829(3) 0.3488(4) 0.076(2) Uiso 0.1915(10) 1 d D U P A 2
C70C C 0.5863(4) 0.5483(3) 0.3445(4) 0.066(3) Uiso 0.1915(10) 1 d D U P A 2
C71C C 0.5681(6) 0.5340(4) 0.3099(4) 0.063(3) Uiso 0.1915(10) 1 d D U P A 2
H71C H 0.560039 0.551899 0.290751 0.076 Uiso 0.1915(10) 1 calc R U P A 2
C72C C 0.5623(4) 0.4944(4) 0.3040(3) 0.074(2) Uiso 0.1915(10) 1 d D U P A 2
C73C C 0.5720(4) 0.4659(3) 0.3324(4) 0.065(3) Uiso 0.1915(10) 1 d D U P A 2
C74C C 0.5811(6) 0.4259(4) 0.3266(5) 0.069(3) Uiso 0.1915(10) 1 d D U P A 2
H74C H 0.570274 0.413005 0.305011 0.083 Uiso 0.1915(10) 1 calc R U P A 2
C75C C 0.6047(4) 0.4049(3) 0.3508(4) 0.075(3) Uiso 0.1915(10) 1 d D U P A 2
C76C C 0.6218(4) 0.4227(3) 0.3845(4) 0.067(2) Uiso 0.1915(10) 1 d D U P A 2
C77C C 0.6562(5) 0.4119(4) 0.4038(6) 0.073(3) Uiso 0.1915(10) 1 d D U P A 2
H77C H 0.664363 0.385780 0.402656 0.088 Uiso 0.1915(10) 1 calc R U P A 2
C78C C 0.6779(3) 0.4385(3) 0.4240(4) 0.074(3) Uiso 0.1915(10) 1 d D U P A 2
C79C C 0.6669(3) 0.4780(3) 0.4280(4) 0.065(3) Uiso 0.1915(10) 1 d D U P A 2
C80C C 0.6910(5) 0.5110(4) 0.4339(6) 0.069(3) Uiso 0.1915(10) 1 d D U P A 2
H80C H 0.714493 0.507139 0.446691 0.083 Uiso 0.1915(10) 1 calc R U P A 2
C81C C 0.6213(4) 0.5244(3) 0.4017(4) 0.058(3) Uiso 0.1915(10) 1 d D U P A 2
C82C C 0.5926(4) 0.5207(3) 0.3732(4) 0.060(3) Uiso 0.1915(10) 1 d D U P A 2
C83C C 0.5853(4) 0.4810(3) 0.3673(4) 0.059(3) Uiso 0.1915(10) 1 d D U P A 2
C84C C 0.6092(4) 0.4601(3) 0.3921(4) 0.060(3) Uiso 0.1915(10) 1 d D U P A 2
C85C C 0.6311(3) 0.4869(3) 0.4133(4) 0.055(3) Uiso 0.1915(10) 1 d D U P A 2
S1D S 0.52100(18) 0.5789(2) 0.64819(19) 0.0759(16) Uani 0.1915(10) 1 d D U P A
2
S2D S 0.5096(2) 0.4155(2) 0.64606(18) 0.0755(16) Uani 0.1915(10) 1 d D U P A 2
S3D S 0.3977(2) 0.3741(2) 0.53518(19) 0.0786(16) Uani 0.1915(10) 1 d D U P A 2
S4D S 0.34093(18) 0.5125(2) 0.46780(18) 0.0745(15) Uani 0.1915(10) 1 d D U P A
2
S5D S 0.41626(18) 0.63917(19) 0.5387(2) 0.0762(15) Uani 0.1915(10) 1 d D U P A
2
N1D N 0.7651(4) 0.5528(4) 0.6399(10) 0.080(3) Uiso 0.1915(10) 1 d D U P A 2
N2D N 0.6893(3) 0.5573(5) 0.6432(5) 0.062(3) Uiso 0.1915(10) 1 d D U P A 2
N3D N 0.6519(4) 0.2405(5) 0.5446(6) 0.085(3) Uiso 0.1915(10) 1 d D U P A 2
N4D N 0.6037(5) 0.2917(4) 0.5738(5) 0.067(3) Uiso 0.1915(10) 1 d D U P A 2
N5D N 0.4079(8) 0.2805(6) 0.3045(5) 0.083(3) Uiso 0.1915(10) 1 d D U P A 2
N6D N 0.4040(6) 0.3140(5) 0.3730(3) 0.074(3) Uiso 0.1915(10) 1 d D U P A 2
N7D N 0.3727(7) 0.6216(4) 0.2469(4) 0.077(3) Uiso 0.1915(10) 1 d D U P A 2
N8D N 0.3671(5) 0.5934(5) 0.3173(3) 0.067(3) Uiso 0.1915(10) 1 d D U P A 2
N9D N 0.5910(6) 0.7978(7) 0.4657(7) 0.104(3) Uiso 0.1915(10) 1 d D U P A 2
N10D N 0.5406(4) 0.7451(5) 0.4891(6) 0.078(3) Uiso 0.1915(10) 1 d D U P A 2
C1D C 0.8234(7) 0.5876(7) 0.6314(15) 0.097(7) Uiso 0.1915(10) 1 d D U P A 2
H1DA H 0.850595 0.582588 0.628785 0.145 Uiso 0.1915(10) 1 calc R U P A 2
H1DB H 0.814248 0.600889 0.608183 0.145 Uiso 0.1915(10) 1 calc R U P A 2
H1DC H 0.818973 0.603941 0.654057 0.145 Uiso 0.1915(10) 1 calc R U P A 2
C2D C 0.8029(4) 0.5502(5) 0.6361(9) 0.087(3) Uiso 0.1915(10) 1 d D U P A 2
C3D C 0.8216(4) 0.5147(6) 0.6351(10) 0.087(3) Uiso 0.1915(10) 1 d D U P A 2
H3D H 0.848380 0.513841 0.632583 0.105 Uiso 0.1915(10) 1 calc R U P A 2
C4D C 0.8011(5) 0.4810(5) 0.6379(9) 0.086(3) Uiso 0.1915(10) 1 d D U P A 2
H4D H 0.813381 0.456542 0.637168 0.103 Uiso 0.1915(10) 1 calc R U P A 2
C5D C 0.7620(5) 0.4833(4) 0.6418(8) 0.079(3) Uiso 0.1915(10) 1 d D U P A 2
H5D H 0.747102 0.460578 0.643906 0.095 Uiso 0.1915(10) 1 calc R U P A 2
C6D C 0.7452(4) 0.5197(4) 0.6425(7) 0.072(2) Uiso 0.1915(10) 1 d D U P A 2
C7D C 0.7038(4) 0.5236(5) 0.6450(7) 0.064(3) Uiso 0.1915(10) 1 d D U P A 2
H7D H 0.688249 0.501446 0.647911 0.077 Uiso 0.1915(10) 1 calc R U P A 2
C8D C 0.6493(3) 0.5624(5) 0.6435(4) 0.065(3) Uiso 0.1915(10) 1 d D U P A 2
C9D C 0.6285(3) 0.5659(6) 0.6095(4) 0.072(4) Uiso 0.1915(10) 1 d D U P A 2
H9D H 0.641044 0.565523 0.585282 0.087 Uiso 0.1915(10) 1 calc R U P A 2
C10D C 0.5896(3) 0.5701(6) 0.6109(4) 0.070(3) Uiso 0.1915(10) 1 d D U P A 2
H10D H 0.575635 0.572312 0.587569 0.084 Uiso 0.1915(10) 1 calc R U P A 2
C11D C 0.5706(2) 0.5709(5) 0.6460(4) 0.071(3) Uiso 0.1915(10) 1 d D U P A 2
C12D C 0.5914(3) 0.5678(7) 0.6797(4) 0.067(3) Uiso 0.1915(10) 1 d D U P A 2
H12D H 0.578885 0.568240 0.703967 0.080 Uiso 0.1915(10) 1 calc R U P A 2
C13D C 0.6303(3) 0.5641(7) 0.6784(4) 0.065(3) Uiso 0.1915(10) 1 d D U P A 2
H13D H 0.644219 0.562588 0.701872 0.078 Uiso 0.1915(10) 1 calc R U P A 2
C14D C 0.7178(5) 0.2220(9) 0.5401(10) 0.102(7) Uiso 0.1915(10) 1 d D U P A 2
H14J H 0.733647 0.203352 0.526247 0.153 Uiso 0.1915(10) 1 calc R U P A 2
H14K H 0.726100 0.248331 0.533896 0.153 Uiso 0.1915(10) 1 calc R U P A 2
H14L H 0.720113 0.217671 0.567975 0.153 Uiso 0.1915(10) 1 calc R U P A 2
C15D C 0.6774(4) 0.2170(5) 0.5282(6) 0.092(3) Uiso 0.1915(10) 1 d D U P A 2
C16D C 0.6673(6) 0.1891(6) 0.5013(7) 0.099(3) Uiso 0.1915(10) 1 d D U P A 2
H16D H 0.685851 0.172446 0.490518 0.119 Uiso 0.1915(10) 1 calc R U P A 2
C17D C 0.6299(6) 0.1858(6) 0.4902(7) 0.098(3) Uiso 0.1915(10) 1 d D U P A 2
H17D H 0.622508 0.167288 0.471443 0.117 Uiso 0.1915(10) 1 calc R U P A 2
C18D C 0.6032(5) 0.2100(6) 0.5069(7) 0.092(3) Uiso 0.1915(10) 1 d D U P A 2
H18D H 0.577210 0.207960 0.500292 0.110 Uiso 0.1915(10) 1 calc R U P A 2
C19D C 0.6155(4) 0.2374(5) 0.5337(6) 0.079(2) Uiso 0.1915(10) 1 d D U P A 2
C20D C 0.5901(5) 0.2665(5) 0.5509(6) 0.075(3) Uiso 0.1915(10) 1 d D U P A 2
H20D H 0.563913 0.266466 0.544872 0.090 Uiso 0.1915(10) 1 calc R U P A 2
C21D C 0.5809(5) 0.3215(3) 0.5899(4) 0.069(3) Uiso 0.1915(10) 1 d D U P A 2
C22D C 0.5818(5) 0.3584(4) 0.5745(5) 0.078(4) Uiso 0.1915(10) 1 d D U P A 2
H22D H 0.597241 0.363755 0.552753 0.094 Uiso 0.1915(10) 1 calc R U P A 2
C23D C 0.5602(5) 0.3876(4) 0.5908(5) 0.071(4) Uiso 0.1915(10) 1 d D U P A 2
H23D H 0.560543 0.412751 0.579836 0.086 Uiso 0.1915(10) 1 calc R U P A 2
C24D C 0.5381(4) 0.3801(3) 0.6229(4) 0.068(3) Uiso 0.1915(10) 1 d D U P A 2
C25D C 0.5375(6) 0.3432(4) 0.6385(5) 0.067(3) Uiso 0.1915(10) 1 d D U P A 2
H25D H 0.522378 0.338007 0.660621 0.081 Uiso 0.1915(10) 1 calc R U P A 2
C26D C 0.5586(6) 0.3140(4) 0.6221(5) 0.067(3) Uiso 0.1915(10) 1 d D U P A 2
H26D H 0.557981 0.288723 0.632810 0.081 Uiso 0.1915(10) 1 calc R U P A 2
C27D C 0.4385(13) 0.2297(11) 0.2681(9) 0.102(7) Uiso 0.1915(10) 1 d D U P A 2
H27J H 0.438490 0.218757 0.241938 0.153 Uiso 0.1915(10) 1 calc R U P A 2
H27K H 0.463933 0.239177 0.274271 0.153 Uiso 0.1915(10) 1 calc R U P A 2
H27L H 0.431251 0.209664 0.286657 0.153 Uiso 0.1915(10) 1 calc R U P A 2
C28D C 0.4109(8) 0.2625(7) 0.2700(5) 0.093(3) Uiso 0.1915(10) 1 d D U P A 2
C29D C 0.3921(9) 0.2762(7) 0.2376(5) 0.098(3) Uiso 0.1915(10) 1 d D U P A 2
H29D H 0.393158 0.262249 0.213973 0.118 Uiso 0.1915(10) 1 calc R U P A 2
C30D C 0.3720(8) 0.3103(7) 0.2400(5) 0.094(3) Uiso 0.1915(10) 1 d D U P A 2
H30D H 0.359331 0.320248 0.217870 0.113 Uiso 0.1915(10) 1 calc R U P A 2
C31D C 0.3703(7) 0.3299(6) 0.2748(5) 0.086(3) Uiso 0.1915(10) 1 d D U P A 2
H31D H 0.357275 0.353824 0.276946 0.104 Uiso 0.1915(10) 1 calc R U P A 2
C32D C 0.3883(6) 0.3136(5) 0.3066(4) 0.078(2) Uiso 0.1915(10) 1 d D U P A 2
C33D C 0.3868(7) 0.3313(6) 0.3451(4) 0.073(3) Uiso 0.1915(10) 1 d D U P A 2
H33D H 0.373497 0.354778 0.349287 0.088 Uiso 0.1915(10) 1 calc R U P A 2
C34D C 0.4022(5) 0.3304(5) 0.4109(3) 0.072(3) Uiso 0.1915(10) 1 d D U P A 2
C35D C 0.4346(4) 0.3458(6) 0.4273(4) 0.076(4) Uiso 0.1915(10) 1 d D U P A 2
H35D H 0.457379 0.346525 0.412846 0.091 Uiso 0.1915(10) 1 calc R U P A 2
C36D C 0.4340(4) 0.3602(6) 0.4649(4) 0.075(4) Uiso 0.1915(10) 1 d D U P A 2
H36D H 0.456420 0.370303 0.476069 0.090 Uiso 0.1915(10) 1 calc R U P A 2
C37D C 0.4006(4) 0.3597(5) 0.4859(3) 0.070(2) Uiso 0.1915(10) 1 d D U P A 2
C38D C 0.3678(4) 0.3463(7) 0.4687(4) 0.071(3) Uiso 0.1915(10) 1 d D U P A 2
H38D H 0.344590 0.347569 0.482464 0.085 Uiso 0.1915(10) 1 calc R U P A 2
C39D C 0.3684(4) 0.3310(7) 0.4315(4) 0.071(3) Uiso 0.1915(10) 1 d D U P A 2
H39D H 0.345866 0.321102 0.420288 0.085 Uiso 0.1915(10) 1 calc R U P A 2
C40D C 0.3749(12) 0.6039(7) 0.1793(5) 0.100(7) Uiso 0.1915(10) 1 d D U P A 2
H40J H 0.379605 0.615930 0.154083 0.150 Uiso 0.1915(10) 1 calc R U P A 2
H40K H 0.393542 0.583340 0.183652 0.150 Uiso 0.1915(10) 1 calc R U P A 2
H40L H 0.349417 0.592810 0.179632 0.150 Uiso 0.1915(10) 1 calc R U P A 2
C41D C 0.3783(7) 0.6336(5) 0.2103(4) 0.088(3) Uiso 0.1915(10) 1 d D U P A 2
C42D C 0.3881(9) 0.6719(5) 0.2024(5) 0.093(3) Uiso 0.1915(10) 1 d D U P A 2
H42D H 0.392379 0.680076 0.176594 0.111 Uiso 0.1915(10) 1 calc R U P A 2
C43D C 0.3914(9) 0.6979(5) 0.2325(5) 0.093(3) Uiso 0.1915(10) 1 d D U P A 2
H43D H 0.397720 0.724134 0.227411 0.112 Uiso 0.1915(10) 1 calc R U P A 2
C44D C 0.3855(8) 0.6857(4) 0.2702(5) 0.083(3) Uiso 0.1915(10) 1 d D U P A 2
H44D H 0.387414 0.703265 0.291275 0.099 Uiso 0.1915(10) 1 calc R U P A 2
C45D C 0.3766(6) 0.6468(4) 0.2762(4) 0.072(3) Uiso 0.1915(10) 1 d D U P A 2
C46D C 0.3721(7) 0.6300(5) 0.3149(4) 0.066(3) Uiso 0.1915(10) 1 d D U P A 2
H46D H 0.372829 0.645735 0.337367 0.079 Uiso 0.1915(10) 1 calc R U P A 2
C47D C 0.3620(4) 0.5748(4) 0.3536(3) 0.065(3) Uiso 0.1915(10) 1 d D U P A 2
C48D C 0.3300(5) 0.5816(6) 0.3757(5) 0.064(3) Uiso 0.1915(10) 1 d D U P A 2
H48D H 0.311339 0.599198 0.366811 0.077 Uiso 0.1915(10) 1 calc R U P A 2
C49D C 0.3251(5) 0.5630(6) 0.4107(4) 0.062(3) Uiso 0.1915(10) 1 d D U P A 2
H49D H 0.303342 0.568255 0.425891 0.074 Uiso 0.1915(10) 1 calc R U P A 2
C50D C 0.3518(4) 0.5366(4) 0.4238(3) 0.068(3) Uiso 0.1915(10) 1 d D U P A 2
C51D C 0.3835(4) 0.5295(5) 0.4014(4) 0.078(4) Uiso 0.1915(10) 1 d D U P A 2
H51F H 0.401910 0.511428 0.409977 0.093 Uiso 0.1915(10) 1 calc R U P A 2
C52D C 0.3886(4) 0.5485(5) 0.3665(4) 0.072(4) Uiso 0.1915(10) 1 d D U P A 2
H52F H 0.410524 0.543440 0.351399 0.086 Uiso 0.1915(10) 1 calc R U P A 2
C53D C 0.6027(9) 0.8504(9) 0.4208(8) 0.112(7) Uiso 0.1915(10) 1 d D U P A 2
H53O H 0.621888 0.870234 0.415728 0.168 Uiso 0.1915(10) 1 calc R U P A 2
H53P H 0.600142 0.833669 0.398143 0.168 Uiso 0.1915(10) 1 calc R U P A 2
H53Q H 0.578426 0.862870 0.426321 0.168 Uiso 0.1915(10) 1 calc R U P A 2
C54D C 0.6145(6) 0.8267(6) 0.4549(6) 0.116(3) Uiso 0.1915(10) 1 d D U P A 2
C55D C 0.6483(6) 0.8336(7) 0.4746(8) 0.121(3) Uiso 0.1915(10) 1 d D U P A 2
H55D H 0.664621 0.853845 0.466520 0.145 Uiso 0.1915(10) 1 calc R U P A 2
C56D C 0.6577(6) 0.8110(7) 0.5058(8) 0.114(3) Uiso 0.1915(10) 1 d D U P A 2
H56D H 0.680588 0.815557 0.519434 0.137 Uiso 0.1915(10) 1 calc R U P A 2
C57D C 0.6337(5) 0.7814(7) 0.5171(7) 0.100(3) Uiso 0.1915(10) 1 d D U P A 2
H57D H 0.639972 0.765254 0.538370 0.120 Uiso 0.1915(10) 1 calc R U P A 2
C58D C 0.6002(5) 0.7760(6) 0.4968(6) 0.093(3) Uiso 0.1915(10) 1 d D U P A 2
C59D C 0.5714(5) 0.7481(6) 0.5087(6) 0.081(3) Uiso 0.1915(10) 1 d D U P A 2
H59D H 0.575379 0.732300 0.530806 0.097 Uiso 0.1915(10) 1 calc R U P A 2
C60D C 0.5125(4) 0.7181(4) 0.5005(5) 0.073(3) Uiso 0.1915(10) 1 d D U P A 2
C61D C 0.5055(5) 0.6841(4) 0.4803(5) 0.074(4) Uiso 0.1915(10) 1 d D U P A 2
H61F H 0.520315 0.677984 0.458293 0.088 Uiso 0.1915(10) 1 calc R U P A 2
C62D C 0.4771(5) 0.6591(4) 0.4920(5) 0.075(4) Uiso 0.1915(10) 1 d D U P A 2
H62F H 0.472563 0.635975 0.478060 0.090 Uiso 0.1915(10) 1 calc R U P A 2
C63D C 0.4554(4) 0.6680(4) 0.5242(4) 0.071(3) Uiso 0.1915(10) 1 d D U P A 2
C64D C 0.4629(6) 0.7015(5) 0.5451(6) 0.067(3) Uiso 0.1915(10) 1 d D U P A 2
H64H H 0.448640 0.707252 0.567631 0.080 Uiso 0.1915(10) 1 calc R U P A 2
C65D C 0.4911(6) 0.7266(5) 0.5330(6) 0.067(3) Uiso 0.1915(10) 1 d D U P A 2
H65J H 0.495841 0.749639 0.547057 0.081 Uiso 0.1915(10) 1 calc R U P A 2
C66D C 0.5030(4) 0.5620(4) 0.6032(3) 0.062(3) Uiso 0.1915(10) 1 d D U P A 2
C67D C 0.5074(4) 0.5217(3) 0.5941(4) 0.057(3) Uiso 0.1915(10) 1 d D U P A 2
C68D C 0.5145(5) 0.4899(4) 0.6190(4) 0.056(3) Uiso 0.1915(10) 1 d D U P A 2
H68D H 0.527749 0.494435 0.642424 0.067 Uiso 0.1915(10) 1 calc R U P A 2
C69D C 0.5028(4) 0.4519(3) 0.6107(3) 0.059(3) Uiso 0.1915(10) 1 d D U P A 2
C70D C 0.4836(4) 0.4430(3) 0.5750(4) 0.061(3) Uiso 0.1915(10) 1 d D U P A 2
C71D C 0.4585(5) 0.4114(4) 0.5669(5) 0.064(3) Uiso 0.1915(10) 1 d D U P A 2
H71D H 0.461321 0.388177 0.581273 0.076 Uiso 0.1915(10) 1 calc R U P A 2
C72D C 0.4303(4) 0.4133(3) 0.5390(4) 0.066(3) Uiso 0.1915(10) 1 d D U P A 2
C73D C 0.4252(4) 0.4466(3) 0.5150(4) 0.060(3) Uiso 0.1915(10) 1 d D U P A 2
C74D C 0.3920(4) 0.4598(4) 0.4954(5) 0.063(3) Uiso 0.1915(10) 1 d D U P A 2
H74D H 0.373663 0.441368 0.487460 0.075 Uiso 0.1915(10) 1 calc R U P A 2
C75D C 0.3854(3) 0.4993(4) 0.4874(4) 0.060(3) Uiso 0.1915(10) 1 d D U P A 2
C76D C 0.4125(3) 0.5286(3) 0.4972(4) 0.057(3) Uiso 0.1915(10) 1 d D U P A 2
C77D C 0.4071(4) 0.5689(3) 0.5037(5) 0.062(3) Uiso 0.1915(10) 1 d D U P A 2
H77D H 0.386458 0.581273 0.491217 0.074 Uiso 0.1915(10) 1 calc R U P A 2
C78D C 0.4302(4) 0.5913(3) 0.5274(4) 0.063(3) Uiso 0.1915(10) 1 d D U P A 2
C79D C 0.4634(4) 0.5754(3) 0.5456(4) 0.061(3) Uiso 0.1915(10) 1 d D U P A 2
C80D C 0.4828(5) 0.5873(4) 0.5797(4) 0.061(3) Uiso 0.1915(10) 1 d D U P A 2
H80D H 0.481933 0.613816 0.586746 0.073 Uiso 0.1915(10) 1 calc R U P A 2
C81D C 0.4922(4) 0.5117(3) 0.5581(4) 0.055(3) Uiso 0.1915(10) 1 d D U P A 2
C82D C 0.4810(4) 0.4737(3) 0.5493(4) 0.058(3) Uiso 0.1915(10) 1 d D U P A 2
C83D C 0.4526(4) 0.4752(3) 0.5202(4) 0.056(3) Uiso 0.1915(10) 1 d D U P A 2
C84D C 0.4466(3) 0.5142(3) 0.5116(4) 0.055(3) Uiso 0.1915(10) 1 d D U P A 2
C85D C 0.4710(4) 0.5370(3) 0.5346(4) 0.058(3) Uiso 0.1915(10) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3309 1.2061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0168 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Cu1 N2B 131.8(2) . . ?
N1A Cu1 N1B 132.3(3) . . ?
N2B Cu1 N1B 81.0(2) . . ?
N1A Cu1 N2A 83.1(2) . . ?
N2B Cu1 N2A 119.0(2) . . ?
N1B Cu1 N2A 112.9(3) . . ?
N3A Cu2 N9B 130.5(3) . . ?
N3A Cu2 N10B 129.7(3) . . ?
N9B Cu2 N10B 81.5(2) . . ?
N3A Cu2 N4A 83.4(2) . . ?
N9B Cu2 N4A 116.6(3) . . ?
N10B Cu2 N4A 119.5(3) . . ?
N5A Cu3 N6A 83.02(19) . . ?
N5A Cu3 N7B 131.1(2) . . ?
N6A Cu3 N7B 122.8(2) . . ?
N5A Cu3 N8B 123.9(2) . . ?
N6A Cu3 N8B 120.6(2) . . ?
N7B Cu3 N8B 80.92(19) . . ?
N7A Cu4 N8A 82.9(2) . . ?
N7A Cu4 N5B 132.4(3) . . ?
N8A Cu4 N5B 116.4(3) . . ?
N7A Cu4 N6B 130.2(2) . . ?
N8A Cu4 N6B 120.0(2) . . ?
N5B Cu4 N6B 79.56(19) . . ?
N9A Cu5 N4B 130.6(2) . . ?
N9A Cu5 N10A 83.3(2) . . ?
N4B Cu5 N10A 123.8(2) . . ?
N9A Cu5 N3B 124.4(2) . . ?
N4B Cu5 N3B 80.8(2) . . ?
N10A Cu5 N3B 119.4(2) . . ?
C66A S1A C11A 103.8(3) . . ?
C69A S2A C24A 104.0(3) . . ?
C37A S3A C72A 103.7(3) . . ?
C75A S4A C50A 103.0(3) . . ?
C63A S5A C78A 103.5(3) . . ?
C2A N1A C6A 119.0(5) . . ?
C2A N1A Cu1 128.8(4) . . ?
C6A N1A Cu1 112.2(3) . . ?
C7A N2A C8A 120.3(5) . . ?
C7A N2A Cu1 111.3(4) . . ?
C8A N2A Cu1 128.3(4) . . ?
C15A N3A C19A 118.3(5) . . ?
C15A N3A Cu2 130.1(4) . . ?
C19A N3A Cu2 111.6(4) . . ?
C20A N4A C21A 122.1(5) . . ?
C20A N4A Cu2 110.5(4) . . ?
C21A N4A Cu2 127.2(4) . . ?
C32A N5A C28A 119.4(4) . . ?
C32A N5A Cu3 112.2(3) . . ?
C28A N5A Cu3 128.1(4) . . ?
C33A N6A C34A 119.1(5) . . ?
C33A N6A Cu3 112.3(4) . . ?
C34A N6A Cu3 128.6(4) . . ?
C45A N7A C41A 118.8(5) . . ?
C45A N7A Cu4 111.6(4) . . ?
C41A N7A Cu4 129.5(4) . . ?
C46A N8A C47A 119.9(5) . . ?
C46A N8A Cu4 111.8(4) . . ?
C47A N8A Cu4 128.1(4) . . ?
C54A N9A C58A 119.9(5) . . ?
C54A N9A Cu5 128.2(4) . . ?
C58A N9A Cu5 111.9(4) . . ?
C59A N10A C60A 121.8(6) . . ?
C59A N10A Cu5 111.0(4) . . ?
C60A N10A Cu5 126.8(4) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N1A C2A C3A 120.7(5) . . ?
N1A C2A C1A 116.6(5) . . ?
C3A C2A C1A 122.7(6) . . ?
C4A C3A C2A 120.4(6) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A C5A 119.7(6) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C4A C5A C6A 117.1(6) . . ?
C4A C5A H5A 121.5 . . ?
C6A C5A H5A 121.5 . . ?
N1A C6A C5A 123.0(5) . . ?
N1A C6A C7A 115.7(5) . . ?
C5A C6A C7A 121.2(5) . . ?
N2A C7A C6A 117.5(5) . . ?
N2A C7A H7A 121.2 . . ?
C6A C7A H7A 121.2 . . ?
C13A C8A C9A 119.8(5) . . ?
C13A C8A N2A 117.0(5) . . ?
C9A C8A N2A 123.0(5) . . ?
C10A C9A C8A 119.6(5) . . ?
C10A C9A H9A 120.2 . . ?
C8A C9A H9A 120.2 . . ?
C9A C10A C11A 120.5(5) . . ?
C9A C10A H10A 119.7 . . ?
C11A C10A H10A 119.7 . . ?
C12A C11A C10A 119.8(5) . . ?
C12A C11A S1A 120.6(4) . . ?
C10A C11A S1A 119.5(4) . . ?
C11A C12A C13A 119.6(5) . . ?
C11A C12A H12A 120.2 . . ?
C13A C12A H12A 120.2 . . ?
C8A C13A C12A 120.7(5) . . ?
C8A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C15A C14A H14A 109.5 . . ?
C15A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C15A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N3A C15A C16A 121.3(6) . . ?
N3A C15A C14A 117.1(6) . . ?
C16A C15A C14A 121.6(6) . . ?
C17A C16A C15A 120.6(6) . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C16A C17A C18A 118.6(6) . . ?
C16A C17A H17A 120.7 . . ?
C18A C17A H17A 120.7 . . ?
C17A C18A C19A 118.3(6) . . ?
C17A C18A H18A 120.9 . . ?
C19A C18A H18A 120.9 . . ?
N3A C19A C18A 122.9(5) . . ?
N3A C19A C20A 115.1(5) . . ?
C18A C19A C20A 122.0(5) . . ?
N4A C20A C19A 119.4(6) . . ?
N4A C20A H20A 120.3 . . ?
C19A C20A H20A 120.3 . . ?
C22A C21A C26A 119.9(5) . . ?
C22A C21A N4A 117.1(5) . . ?
C26A C21A N4A 122.9(5) . . ?
C23A C22A C21A 120.0(5) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.8(5) . . ?
C22A C23A H23A 119.6 . . ?
C24A C23A H23A 119.6 . . ?
C25A C24A C23A 118.9(5) . . ?
C25A C24A S2A 118.3(4) . . ?
C23A C24A S2A 122.4(4) . . ?
C24A C25A C26A 120.4(5) . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A H25A 119.8 . . ?
C21A C26A C25A 119.9(5) . . ?
C21A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C28A C27A H27A 109.5 . . ?
C28A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C28A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
N5A C28A C29A 120.3(5) . . ?
N5A C28A C27A 116.7(5) . . ?
C29A C28A C27A 123.0(5) . . ?
C30A C29A C28A 120.2(5) . . ?
C30A C29A H29A 119.9 . . ?
C28A C29A H29A 119.9 . . ?
C29A C30A C31A 119.7(5) . . ?
C29A C30A H30A 120.2 . . ?
C31A C30A H30A 120.2 . . ?
C30A C31A C32A 117.8(5) . . ?
C30A C31A H31A 121.1 . . ?
C32A C31A H31A 121.1 . . ?
N5A C32A C31A 122.5(4) . . ?
N5A C32A C33A 115.1(4) . . ?
C31A C32A C33A 122.3(5) . . ?
N6A C33A C32A 117.0(5) . . ?
N6A C33A H33A 121.5 . . ?
C32A C33A H33A 121.5 . . ?
C35A C34A C39A 120.2(4) . . ?
C35A C34A N6A 115.9(5) . . ?
C39A C34A N6A 123.8(5) . . ?
C34A C35A C36A 120.3(5) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A H35A 119.9 . . ?
C37A C36A C35A 120.1(5) . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0(4) . . ?
C38A C37A S3A 118.9(4) . . ?
C36A C37A S3A 120.9(4) . . ?
C37A C38A C39A 120.6(5) . . ?
C37A C38A H38A 119.7 . . ?
C39A C38A H38A 119.7 . . ?
C34A C39A C38A 118.8(5) . . ?
C34A C39A H39A 120.6 . . ?
C38A C39A H39A 120.6 . . ?
C41A C40A H40A 109.5 . . ?
C41A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C41A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
N7A C41A C42A 121.1(6) . . ?
N7A C41A C40A 116.3(6) . . ?
C42A C41A C40A 122.5(6) . . ?
C43A C42A C41A 119.9(6) . . ?
C43A C42A H42A 120.1 . . ?
C41A C42A H42A 120.1 . . ?
C42A C43A C44A 119.3(6) . . ?
C42A C43A H43A 120.3 . . ?
C44A C43A H43A 120.3 . . ?
C43A C44A C45A 118.2(6) . . ?
C43A C44A H44A 120.9 . . ?
C45A C44A H44A 120.9 . . ?
N7A C45A C44A 122.6(5) . . ?
N7A C45A C46A 116.0(5) . . ?
C44A C45A C46A 121.4(5) . . ?
N8A C46A C45A 117.6(6) . . ?
N8A C46A H46A 121.2 . . ?
C45A C46A H46A 121.2 . . ?
C52A C47A C48A 119.2(5) . . ?
C52A C47A N8A 116.6(5) . . ?
C48A C47A N8A 124.0(5) . . ?
C47A C48A C49A 120.4(5) . . ?
C47A C48A H48A 119.8 . . ?
C49A C48A H48A 119.8 . . ?
C50A C49A C48A 120.1(5) . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C50A C51A 119.6(5) . . ?
C49A C50A S4A 118.3(4) . . ?
C51A C50A S4A 121.7(4) . . ?
C52A C51A C50A 119.7(5) . . ?
C52A C51A H51A 120.1 . . ?
C50A C51A H51A 120.1 . . ?
C47A C52A C51A 121.0(5) . . ?
C47A C52A H52A 119.5 . . ?
C51A C52A H52A 119.5 . . ?
C54A C53A H53A 109.5 . . ?
C54A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C54A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
N9A C54A C55A 120.4(6) . . ?
N9A C54A C53A 118.9(6) . . ?
C55A C54A C53A 120.7(6) . . ?
C56A C55A C54A 119.7(6) . . ?
C56A C55A H55A 120.1 . . ?
C54A C55A H55A 120.1 . . ?
C55A C56A C57A 120.7(6) . . ?
C55A C56A H56A 119.7 . . ?
C57A C56A H56A 119.7 . . ?
C56A C57A C58A 118.1(6) . . ?
C56A C57A H57A 120.9 . . ?
C58A C57A H57A 120.9 . . ?
N9A C58A C57A 121.2(5) . . ?
N9A C58A C59A 114.6(5) . . ?
C57A C58A C59A 124.1(6) . . ?
N10A C59A C58A 119.1(6) . . ?
N10A C59A H59A 120.5 . . ?
C58A C59A H59A 120.5 . . ?
C65A C60A C61A 118.8(5) . . ?
C65A C60A N10A 116.0(5) . . ?
C61A C60A N10A 125.2(5) . . ?
C62A C61A C60A 120.6(6) . . ?
C62A C61A H61A 119.7 . . ?
C60A C61A H61A 119.7 . . ?
C61A C62A C63A 120.5(6) . . ?
C61A C62A H62A 119.7 . . ?
C63A C62A H62A 119.7 . . ?
C62A C63A C64A 119.4(5) . . ?
C62A C63A S5A 120.6(4) . . ?
C64A C63A S5A 119.7(4) . . ?
C65A C64A C63A 119.4(5) . . ?
C65A C64A H64A 120.3 . . ?
C63A C64A H64A 120.3 . . ?
C60A C65A C64A 121.1(5) . . ?
C60A C65A H65A 119.5 . . ?
C64A C65A H65A 119.5 . . ?
C80A C66A C67A 120.3(5) . . ?
C80A C66A S1A 117.5(5) . . ?
C67A C66A S1A 120.7(5) . . ?
C81A C67A C68A 115.7(5) . . ?
C81A C67A C66A 114.3(5) . . ?
C68A C67A C66A 128.4(5) . . ?
C69A C68A C67A 123.4(6) . . ?
C69A C68A H68A 118.3 . . ?
C67A C68A H68A 118.3 . . ?
C68A C69A C70A 120.5(5) . . ?
C68A C69A S2A 118.0(5) . . ?
C70A C69A S2A 120.3(5) . . ?
C82A C70A C69A 114.5(5) . . ?
C82A C70A C71A 115.4(5) . . ?
C69A C70A C71A 128.3(5) . . ?
C72A C71A C70A 121.7(5) . . ?
C72A C71A H71A 119.2 . . ?
C70A C71A H71A 119.2 . . ?
C71A C72A C73A 121.8(5) . . ?
C71A C72A S3A 116.6(5) . . ?
C73A C72A S3A 120.2(5) . . ?
C83A C73A C72A 114.4(5) . . ?
C83A C73A C74A 115.4(5) . . ?
C72A C73A C74A 128.1(5) . . ?
C75A C74A C73A 123.6(6) . . ?
C75A C74A H74A 118.2 . . ?
C73A C74A H74A 118.2 . . ?
C74A C75A C76A 119.5(5) . . ?
C74A C75A S4A 118.6(5) . . ?
C76A C75A S4A 120.1(5) . . ?
C84A C76A C77A 114.8(5) . . ?
C84A C76A C75A 115.6(5) . . ?
C77A C76A C75A 128.0(5) . . ?
C78A C77A C76A 122.8(6) . . ?
C78A C77A H77A 118.6 . . ?
C76A C77A H77A 118.6 . . ?
C77A C78A C79A 121.7(5) . . ?
C77A C78A S5A 117.0(5) . . ?
C79A C78A S5A 120.3(5) . . ?
C85A C79A C78A 114.1(5) . . ?
C85A C79A C80A 115.0(5) . . ?
C78A C79A C80A 128.8(5) . . ?
C66A C80A C79A 123.3(5) . . ?
C66A C80A H80A 118.4 . . ?
C79A C80A H80A 118.4 . . ?
C67A C81A C85A 124.8(5) . . ?
C67A C81A C82A 120.2(5) . . ?
C85A C81A C82A 108.1(4) . . ?
C70A C82A C83A 121.0(5) . . ?
C70A C82A C81A 124.2(5) . . ?
C83A C82A C81A 107.3(4) . . ?
C73A C83A C84A 120.8(5) . . ?
C73A C83A C82A 124.5(5) . . ?
C84A C83A C82A 108.4(4) . . ?
C76A C84A C83A 123.7(5) . . ?
C76A C84A C85A 121.2(5) . . ?
C83A C84A C85A 108.0(4) . . ?
C79A C85A C81A 121.0(5) . . ?
C79A C85A C84A 124.0(5) . . ?
C81A C85A C84A 108.2(4) . . ?
C11B S1B C66B 103.8(2) . . ?
C69B S2B C24B 104.1(2) . . ?
C37B S3B C72B 104.1(2) . . ?
C50B S4B C75B 103.9(2) . . ?
C78B S5B C63B 104.6(3) . . ?
C2B N1B C6B 119.6(5) . . ?
C2B N1B Cu1 127.6(4) . . ?
C6B N1B Cu1 112.6(3) . . ?
C7B N2B C8B 119.9(5) . . ?
C7B N2B Cu1 113.3(3) . . ?
C8B N2B Cu1 126.3(4) . . ?
C15B N3B C19B 118.8(5) . . ?
C15B N3B Cu5 128.0(4) . . ?
C19B N3B Cu5 113.2(3) . . ?
C20B N4B C21B 119.8(5) . . ?
C20B N4B Cu5 114.1(4) . . ?
C21B N4B Cu5 125.8(4) . . ?
C32B N5B C28B 118.2(5) . . ?
C32B N5B Cu4 113.9(3) . . ?
C28B N5B Cu4 127.9(4) . . ?
C33B N6B C34B 118.7(5) . . ?
C33B N6B Cu4 113.3(4) . . ?
C34B N6B Cu4 127.4(4) . . ?
C41B N7B C45B 118.5(5) . . ?
C41B N7B Cu3 128.5(4) . . ?
C45B N7B Cu3 112.9(3) . . ?
C46B N8B C47B 120.1(5) . . ?
C46B N8B Cu3 112.7(4) . . ?
C47B N8B Cu3 127.1(4) . . ?
C54B N9B C58B 118.3(6) . . ?
C54B N9B Cu2 128.3(5) . . ?
C58B N9B Cu2 113.3(4) . . ?
C59B N10B C60B 119.5(5) . . ?
C59B N10B Cu2 112.5(4) . . ?
C60B N10B Cu2 127.1(4) . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N1B C2B C3B 119.9(5) . . ?
N1B C2B C1B 117.2(5) . . ?
C3B C2B C1B 122.9(6) . . ?
C4B C3B C2B 120.7(6) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C3B C4B C5B 119.7(6) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C6B C5B C4B 116.3(5) . . ?
C6B C5B H5B 121.8 . . ?
C4B C5B H5B 121.8 . . ?
N1B C6B C5B 123.7(5) . . ?
N1B C6B C7B 114.9(4) . . ?
C5B C6B C7B 121.4(5) . . ?
N2B C7B C6B 117.7(5) . . ?
N2B C7B H7B 121.1 . . ?
C6B C7B H7B 121.1 . . ?
C13B C8B C9B 119.4(4) . . ?
C13B C8B N2B 119.1(4) . . ?
C9B C8B N2B 121.4(4) . . ?
C8B C9B C10B 120.1(5) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B C11B 119.9(5) . . ?
C9B C10B H10B 120.1 . . ?
C11B C10B H10B 120.1 . . ?
C12B C11B C10B 119.0(4) . . ?
C12B C11B S1B 116.4(4) . . ?
C10B C11B S1B 124.6(4) . . ?
C13B C12B C11B 120.9(5) . . ?
C13B C12B H12B 119.5 . . ?
C11B C12B H12B 119.5 . . ?
C12B C13B C8B 120.5(5) . . ?
C12B C13B H13B 119.7 . . ?
C8B C13B H13B 119.7 . . ?
C15B C14B H14D 109.5 . . ?
C15B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C15B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N3B C15B C16B 120.7(6) . . ?
N3B C15B C14B 116.5(5) . . ?
C16B C15B C14B 122.8(5) . . ?
C17B C16B C15B 120.9(6) . . ?
C17B C16B H16B 119.5 . . ?
C15B C16B H16B 119.5 . . ?
C16B C17B C18B 119.1(6) . . ?
C16B C17B H17B 120.4 . . ?
C18B C17B H17B 120.4 . . ?
C17B C18B C19B 117.1(6) . . ?
C17B C18B H18B 121.5 . . ?
C19B C18B H18B 121.5 . . ?
N3B C19B C18B 123.3(5) . . ?
N3B C19B C20B 113.9(5) . . ?
C18B C19B C20B 122.8(5) . . ?
N4B C20B C19B 118.0(5) . . ?
N4B C20B H20B 121.0 . . ?
C19B C20B H20B 121.0 . . ?
C22B C21B C26B 120.4(4) . . ?
C22B C21B N4B 121.5(4) . . ?
C26B C21B N4B 118.1(4) . . ?
C21B C22B C23B 119.9(5) . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B H22B 120.1 . . ?
C24B C23B C22B 119.8(4) . . ?
C24B C23B H23B 120.1 . . ?
C22B C23B H23B 120.1 . . ?
C25B C24B C23B 119.5(4) . . ?
C25B C24B S2B 115.7(3) . . ?
C23B C24B S2B 124.7(4) . . ?
C26B C25B C24B 120.8(5) . . ?
C26B C25B H25B 119.6 . . ?
C24B C25B H25B 119.6 . . ?
C25B C26B C21B 119.5(5) . . ?
C25B C26B H26B 120.3 . . ?
C21B C26B H26B 120.3 . . ?
C28B C27B H27D 109.5 . . ?
C28B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C28B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N5B C28B C29B 120.5(5) . . ?
N5B C28B C27B 116.6(6) . . ?
C29B C28B C27B 122.8(6) . . ?
C30B C29B C28B 120.6(6) . . ?
C30B C29B H29B 119.7 . . ?
C28B C29B H29B 119.7 . . ?
C29B C30B C31B 118.9(6) . . ?
C29B C30B H30B 120.6 . . ?
C31B C30B H30B 120.6 . . ?
C30B C31B C32B 117.3(6) . . ?
C30B C31B H31B 121.3 . . ?
C32B C31B H31B 121.3 . . ?
N5B C32B C31B 124.0(5) . . ?
N5B C32B C33B 114.3(5) . . ?
C31B C32B C33B 121.6(5) . . ?
N6B C33B C32B 118.7(5) . . ?
N6B C33B H33B 120.7 . . ?
C32B C33B H33B 120.7 . . ?
C35B C34B C39B 121.2(4) . . ?
C35B C34B N6B 119.8(5) . . ?
C39B C34B N6B 118.7(5) . . ?
C34B C35B C36B 119.7(5) . . ?
C34B C35B H35B 120.2 . . ?
C36B C35B H35B 120.2 . . ?
C37B C36B C35B 119.6(5) . . ?
C37B C36B H36B 120.2 . . ?
C35B C36B H36B 120.2 . . ?
C38B C37B C36B 119.8(4) . . ?
C38B C37B S3B 117.0(4) . . ?
C36B C37B S3B 123.2(4) . . ?
C37B C38B C39B 121.2(5) . . ?
C37B C38B H38B 119.4 . . ?
C39B C38B H38B 119.4 . . ?
C34B C39B C38B 118.3(5) . . ?
C34B C39B H39B 120.8 . . ?
C38B C39B H39B 120.8 . . ?
C41B C40B H40D 109.5 . . ?
C41B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C41B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
N7B C41B C42B 120.7(5) . . ?
N7B C41B C40B 115.9(6) . . ?
C42B C41B C40B 123.3(6) . . ?
C43B C42B C41B 120.8(6) . . ?
C43B C42B H42B 119.6 . . ?
C41B C42B H42B 119.6 . . ?
C42B C43B C44B 118.7(6) . . ?
C42B C43B H43B 120.6 . . ?
C44B C43B H43B 120.6 . . ?
C43B C44B C45B 118.2(6) . . ?
C43B C44B H44B 120.9 . . ?
C45B C44B H44B 120.9 . . ?
N7B C45B C44B 122.8(5) . . ?
N7B C45B C46B 114.2(5) . . ?
C44B C45B C46B 123.0(5) . . ?
N8B C46B C45B 118.9(5) . . ?
N8B C46B H46B 120.5 . . ?
C45B C46B H46B 120.5 . . ?
C52B C47B C48B 119.8(4) . . ?
C52B C47B N8B 121.7(4) . . ?
C48B C47B N8B 118.5(4) . . ?
C49B C48B C47B 119.6(5) . . ?
C49B C48B H48B 120.2 . . ?
C47B C48B H48B 120.2 . . ?
C48B C49B C50B 121.1(5) . . ?
C48B C49B H49B 119.4 . . ?
C50B C49B H49B 119.4 . . ?
C49B C50B C51B 118.9(4) . . ?
C49B C50B S4B 116.0(3) . . ?
C51B C50B S4B 125.0(4) . . ?
C52B C51B C50B 119.9(4) . . ?
C52B C51B H51B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C47B C52B C51B 120.5(5) . . ?
C47B C52B H52B 119.8 . . ?
C51B C52B H52B 119.8 . . ?
C54B C53B H53D 109.5 . . ?
C54B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C54B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
N9B C54B C55B 119.7(6) . . ?
N9B C54B C53B 116.2(6) . . ?
C55B C54B C53B 123.6(7) . . ?
C56B C55B C54B 121.3(7) . . ?
C56B C55B H55B 119.3 . . ?
C54B C55B H55B 119.3 . . ?
C55B C56B C57B 119.4(7) . . ?
C55B C56B H56B 120.3 . . ?
C57B C56B H56B 120.3 . . ?
C56B C57B C58B 117.5(6) . . ?
C56B C57B H57B 121.2 . . ?
C58B C57B H57B 121.2 . . ?
N9B C58B C57B 123.6(6) . . ?
N9B C58B C59B 114.0(5) . . ?
C57B C58B C59B 122.4(6) . . ?
N10B C59B C58B 118.5(5) . . ?
N10B C59B H59B 120.7 . . ?
C58B C59B H59B 120.7 . . ?
C65B C60B C61B 120.5(5) . . ?
C65B C60B N10B 117.7(5) . . ?
C61B C60B N10B 121.7(5) . . ?
C60B C61B C62B 119.9(5) . . ?
C60B C61B H61B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C61B C62B C63B 120.2(5) . . ?
C61B C62B H62B 119.9 . . ?
C63B C62B H62B 119.9 . . ?
C62B C63B C64B 119.0(4) . . ?
C62B C63B S5B 124.4(4) . . ?
C64B C63B S5B 116.5(4) . . ?
C65B C64B C63B 120.7(5) . . ?
C65B C64B H64B 119.6 . . ?
C63B C64B H64B 119.6 . . ?
C60B C65B C64B 119.5(5) . . ?
C60B C65B H65B 120.3 . . ?
C64B C65B H65B 120.3 . . ?
C80B C66B C67B 122.6(5) . . ?
C80B C66B S1B 118.3(4) . . ?
C67B C66B S1B 117.9(4) . . ?
C81B C67B C68B 114.8(5) . . ?
C81B C67B C66B 114.0(5) . . ?
C68B C67B C66B 129.6(5) . . ?
C69B C68B C67B 121.8(5) . . ?
C69B C68B H68B 119.1 . . ?
C67B C68B H68B 119.1 . . ?
C68B C69B C70B 121.4(5) . . ?
C68B C69B S2B 117.9(4) . . ?
C70B C69B S2B 119.7(5) . . ?
C82B C70B C69B 114.7(5) . . ?
C82B C70B C71B 115.2(5) . . ?
C69B C70B C71B 128.7(5) . . ?
C72B C71B C70B 121.8(5) . . ?
C72B C71B H71B 119.1 . . ?
C70B C71B H71B 119.1 . . ?
C71B C72B C73B 121.7(5) . . ?
C71B C72B S3B 117.2(5) . . ?
C73B C72B S3B 119.7(4) . . ?
C83B C73B C72B 115.6(5) . . ?
C83B C73B C74B 114.9(5) . . ?
C72B C73B C74B 128.2(5) . . ?
C75B C74B C73B 121.1(5) . . ?
C75B C74B H74B 119.4 . . ?
C73B C74B H74B 119.4 . . ?
C74B C75B C76B 122.0(5) . . ?
C74B C75B S4B 117.6(4) . . ?
C76B C75B S4B 119.4(4) . . ?
C84B C76B C77B 115.0(5) . . ?
C84B C76B C75B 114.2(5) . . ?
C77B C76B C75B 129.4(5) . . ?
C78B C77B C76B 122.6(5) . . ?
C78B C77B H77B 118.7 . . ?
C76B C77B H77B 118.7 . . ?
C77B C78B C79B 121.3(5) . . ?
C77B C78B S5B 118.3(4) . . ?
C79B C78B S5B 119.1(4) . . ?
C85B C79B C80B 114.6(5) . . ?
C85B C79B C78B 114.8(5) . . ?
C80B C79B C78B 129.4(5) . . ?
C66B C80B C79B 122.0(5) . . ?
C66B C80B H80B 119.0 . . ?
C79B C80B H80B 119.0 . . ?
C67B C81B C82B 122.8(5) . . ?
C67B C81B C85B 122.8(5) . . ?
C82B C81B C85B 108.3(4) . . ?
C70B C82B C81B 123.0(5) . . ?
C70B C82B C83B 122.4(5) . . ?
C81B C82B C83B 107.4(4) . . ?
C73B C83B C84B 122.9(5) . . ?
C73B C83B C82B 121.7(5) . . ?
C84B C83B C82B 108.4(4) . . ?
C76B C84B C83B 123.2(5) . . ?
C76B C84B C85B 122.2(5) . . ?
C83B C84B C85B 108.0(4) . . ?
C79B C85B C81B 122.4(5) . . ?
C79B C85B C84B 122.5(5) . . ?
C81B C85B C84B 107.8(4) . . ?
C302 C301 C315 125.0(13) . . ?
C302 C301 H301 117.5 . . ?
C315 C301 H301 117.5 . . ?
C301 C302 C303 121.1(10) . . ?
C301 C302 H302 119.4 . . ?
C303 C302 H302 119.4 . . ?
C317 C303 C304 113.8(11) . . ?
C317 C303 C302 116.0(10) . . ?
C304 C303 C302 128.7(10) . . ?
C305 C304 C303 121.0(11) . . ?
C305 C304 H304 119.5 . . ?
C303 C304 H304 119.5 . . ?
C304 C305 C306 124.8(10) . . ?
C304 C305 H305 117.6 . . ?
C306 C305 H305 117.6 . . ?
C307 C306 C318 115.7(10) . . ?
C307 C306 C305 131.3(10) . . ?
C318 C306 C305 111.4(9) . . ?
C308 C307 C306 120.4(10) . . ?
C308 C307 H307 119.8 . . ?
C306 C307 H307 119.8 . . ?
C307 C308 C309 124.8(10) . . ?
C307 C308 H308 117.6 . . ?
C309 C308 H308 117.6 . . ?
C319 C309 C310 111.1(9) . . ?
C319 C309 C308 113.9(8) . . ?
C310 C309 C308 133.3(9) . . ?
C311 C310 C309 125.7(10) . . ?
C311 C310 H310 117.2 . . ?
C309 C310 H310 117.2 . . ?
C310 C311 C312 122.4(8) . . ?
C310 C311 H311 118.8 . . ?
C312 C311 H311 118.8 . . ?
C320 C312 C313 111.8(9) . . ?
C320 C312 C311 113.4(9) . . ?
C313 C312 C311 133.1(9) . . ?
C314 C313 C312 125.6(10) . . ?
C314 C313 H313 117.2 . . ?
C312 C313 H313 117.2 . . ?
C313 C314 C315 119.7(10) . . ?
C313 C314 H314 120.1 . . ?
C315 C314 H314 120.1 . . ?
C301 C315 C316 111.6(11) . . ?
C301 C315 C314 130.9(11) . . ?
C316 C315 C314 115.9(9) . . ?
C317 C316 C315 125.9(8) . . ?
C317 C316 C320 108.5(7) . . ?
C315 C316 C320 119.5(8) . . ?
C318 C317 C303 126.5(8) . . ?
C318 C317 C316 107.2(6) . . ?
C303 C317 C316 118.5(9) . . ?
C317 C318 C319 109.3(7) . . ?
C317 C318 C306 121.2(8) . . ?
C319 C318 C306 123.4(8) . . ?
C320 C319 C318 108.5(7) . . ?
C320 C319 C309 125.6(7) . . ?
C318 C319 C309 120.0(7) . . ?
C319 C320 C312 120.4(8) . . ?
C319 C320 C316 106.5(6) . . ?
C312 C320 C316 126.2(8) . . ?
F4' B1 F1' 125.1(14) . . ?
F2 B1 F3 123.2(11) . . ?
F2 B1 F1 113.0(11) . . ?
F3 B1 F1 103.3(9) . . ?
F4' B1 F2' 111.9(12) . . ?
F1' B1 F2' 113.6(12) . . ?
F2 B1 F4 110.5(9) . . ?
F3 B1 F4 105.7(9) . . ?
F1 B1 F4 98.0(10) . . ?
F4' B1 F3' 99.1(11) . . ?
F1' B1 F3' 104.5(11) . . ?
F2' B1 F3' 96.5(11) . . ?
F7' B2 F8' 122.1(11) . . ?
F8 B2 F5 126.2(14) . . ?
F7' B2 F5' 115.0(11) . . ?
F8' B2 F5' 115.7(10) . . ?
F8 B2 F7 112.8(10) . . ?
F5 B2 F7 104.0(12) . . ?
F7' B2 F6' 106.4(12) . . ?
F8' B2 F6' 97.7(11) . . ?
F5' B2 F6' 92.3(11) . . ?
F8 B2 F6 110.1(10) . . ?
F5 B2 F6 98.7(12) . . ?
F7 B2 F6 101.7(10) . . ?
F10' B3 F12 119.5(10) . . ?
F11 B3 F12 108.8(9) . . ?
F11 B3 F9 124.5(11) . . ?
F12 B3 F9 114.8(9) . . ?
F10' B3 F11' 116.0(11) . . ?
F12 B3 F11' 118.3(9) . . ?
F10' B3 F9' 91.3(10) . . ?
F12 B3 F9' 105.0(10) . . ?
F11' B3 F9' 98.6(11) . . ?
F11 B3 F10 107.0(10) . . ?
F12 B3 F10 107.7(9) . . ?
F9 B3 F10 91.1(8) . . ?
F15 B4 F13 118.3(10) . . ?
F15' B4 F14' 122.8(12) . . ?
F15' B4 F16' 123.2(11) . . ?
F14' B4 F16' 112.2(11) . . ?
F15 B4 F16 108.8(11) . . ?
F13 B4 F16 106.1(11) . . ?
F15 B4 F14 115.1(10) . . ?
F13 B4 F14 101.2(10) . . ?
F16 B4 F14 106.3(11) . . ?
F15' B4 F13' 94.0(12) . . ?
F14' B4 F13' 93.0(12) . . ?
F16' B4 F13' 96.3(12) . . ?
F17 B5 F18 106.2(4) . 2 ?
F17 B5 F17 113.0(11) . 2 ?
F18 B5 F17 111.8(5) 2 2 ?
F17 B5 F18 111.8(5) . . ?
F18 B5 F18 107.8(11) 2 . ?
F17 B5 F18 106.2(4) 2 . ?
C52S O1S C51S 106.9(13) . . ?
C51S C50S H50A 109.5 . . ?
C51S C50S H50B 109.5 . . ?
H50A C50S H50B 109.5 . . ?
C51S C50S H50C 109.5 . . ?
H50A C50S H50C 109.5 . . ?
H50B C50S H50C 109.5 . . ?
C50S C51S O1S 98.9(16) . . ?
C50S C51S H51C 112.0 . . ?
O1S C51S H51C 112.0 . . ?
C50S C51S H51D 112.0 . . ?
O1S C51S H51D 112.0 . . ?
H51C C51S H51D 109.7 . . ?
O1S C52S C53S 116.5(16) . . ?
O1S C52S H52C 108.2 . . ?
C53S C52S H52C 108.2 . . ?
O1S C52S H52D 108.2 . . ?
C53S C52S H52D 108.2 . . ?
H52C C52S H52D 107.3 . . ?
C52S C53S H53G 109.5 . . ?
C52S C53S H53H 109.5 . . ?
H53G C53S H53H 109.5 . . ?
C52S C53S H53I 109.5 . . ?
H53G C53S H53I 109.5 . . ?
H53H C53S H53I 109.5 . . ?
C51T C50T H50D 109.5 . . ?
C51T C50T H50E 109.5 . . ?
H50D C50T H50E 109.5 . . ?
C51T C50T H50F 109.5 . . ?
H50D C50T H50F 109.5 . . ?
H50E C50T H50F 109.5 . . ?
C50T C51T O1T 130(4) . . ?
C50T C51T H51X 104.7 . . ?
O1T C51T H51X 104.7 . . ?
C50T C51T H51Y 104.7 . . ?
O1T C51T H51Y 104.7 . . ?
H51X C51T H51Y 105.7 . . ?
C53T C52T O1T 119(3) . . ?
C53T C52T H52X 107.5 . . ?
O1T C52T H52X 107.5 . . ?
C53T C52T H52Y 107.5 . . ?
O1T C52T H52Y 107.5 . . ?
H52X C52T H52Y 107.0 . . ?
C52T C53T H53J 109.5 . . ?
C52T C53T H53K 109.5 . . ?
H53J C53T H53K 109.5 . . ?
C52T C53T H53Z 109.5 . . ?
H53J C53T H53Z 109.5 . . ?
H53K C53T H53Z 109.5 . . ?
C51T O1T C52T 110(3) . . ?
C59S O3S C60S 122.8(12) . . ?
C59S C58S H58A 109.5 . . ?
C59S C58S H58B 109.5 . . ?
H58A C58S H58B 109.5 . . ?
C59S C58S H58C 109.5 . . ?
H58A C58S H58C 109.5 . . ?
H58B C58S H58C 109.5 . . ?
O3S C59S C58S 116.1(14) . . ?
O3S C59S H59U 108.3 . . ?
C58S C59S H59U 108.3 . . ?
O3S C59S H59V 108.3 . . ?
C58S C59S H59V 108.3 . . ?
H59U C59S H59V 107.4 . . ?
C61S C60S O3S 123.9(15) . . ?
C61S C60S H60A 106.4 . . ?
O3S C60S H60A 106.4 . . ?
C61S C60S H60B 106.4 . . ?
O3S C60S H60B 106.4 . . ?
H60A C60S H60B 106.4 . . ?
C60S C61S H61C 109.5 . . ?
C60S C61S H61D 109.5 . . ?
H61C C61S H61D 109.5 . . ?
C60S C61S H61T 109.5 . . ?
H61C C61S H61T 109.5 . . ?
H61D C61S H61T 109.5 . . ?
C64S O4S C62S 112.0(18) . . ?
O4S C62S C63S 107.7(19) . . ?
O4S C62S H62U 110.2 . . ?
C63S C62S H62U 110.2 . . ?
O4S C62S H62V 110.2 . . ?
C63S C62S H62V 110.2 . . ?
H62U C62S H62V 108.5 . . ?
C62S C63S H63A 109.5 . . ?
C62S C63S H63B 109.5 . . ?
H63A C63S H63B 109.5 . . ?
C62S C63S H63Q 109.5 . . ?
H63A C63S H63Q 109.5 . . ?
H63B C63S H63Q 109.5 . . ?
C65S C64S O4S 104(2) . . ?
C65S C64S H64C 110.9 . . ?
O4S C64S H64C 110.9 . . ?
C65S C64S H64D 110.9 . . ?
O4S C64S H64D 110.9 . . ?
H64C C64S H64D 108.9 . . ?
C64S C65S H65C 109.5 . . ?
C64S C65S H65D 109.5 . . ?
H65C C65S H65D 109.5 . . ?
C64S C65S H65E 109.5 . . ?
H65C C65S H65E 109.5 . . ?
H65D C65S H65E 109.5 . . ?
C62T C63T H63C 109.5 . . ?
C62T C63T H63D 109.5 . . ?
H63C C63T H63D 109.5 . . ?
C62T C63T H63E 109.5 . . ?
H63C C63T H63E 109.5 . . ?
H63D C63T H63E 109.5 . . ?
O4T C62T C63T 112(2) . . ?
O4T C62T H62C 109.2 . . ?
C63T C62T H62C 109.2 . . ?
O4T C62T H62D 109.2 . . ?
C63T C62T H62D 109.2 . . ?
H62C C62T H62D 107.9 . . ?
O4T C64T C65T 101.6(18) . . ?
O4T C64T H64E 111.5 . . ?
C65T C64T H64E 111.5 . . ?
O4T C64T H64F 111.5 . . ?
C65T C64T H64F 111.5 . . ?
H64E C64T H64F 109.3 . . ?
C64T C65T H65F 109.5 . . ?
C64T C65T H65G 109.5 . . ?
H65F C65T H65G 109.5 . . ?
C64T C65T H65H 109.5 . . ?
H65F C65T H65H 109.5 . . ?
H65G C65T H65H 109.5 . . ?
C62T O4T C64T 115.8(18) . . ?
N10C Cu5' N3D 125.8(9) . . ?
N10C Cu5' N9C 82.5(7) . . ?
N3D Cu5' N9C 128.5(10) . . ?
N10C Cu5' N4D 125.6(8) . . ?
N3D Cu5' N4D 80.6(6) . . ?
N9C Cu5' N4D 120.0(9) . . ?
N6C Cu3' N7D 133.3(9) . . ?
N6C Cu3' N8D 126.3(9) . . ?
N7D Cu3' N8D 82.3(6) . . ?
N6C Cu3' N5C 82.8(6) . . ?
N7D Cu3' N5C 125.3(9) . . ?
N8D Cu3' N5C 110.0(8) . . ?
N8C Cu4' N6D 132.5(9) . . ?
N8C Cu4' N5D 129.1(11) . . ?
N6D Cu4' N5D 80.2(7) . . ?
N8C Cu4' N7C 83.9(7) . . ?
N6D Cu4' N7C 118.2(10) . . ?
N5D Cu4' N7C 117.3(12) . . ?
N2C Cu1' N2D 123.0(10) . . ?
N2C Cu1' N1D 128.1(12) . . ?
N2D Cu1' N1D 82.4(7) . . ?
N2C Cu1' N1C 80.5(7) . . ?
N2D Cu1' N1C 117.0(10) . . ?
N1D Cu1' N1C 131.2(12) . . ?
N4C Cu2' N3C 89.7(9) . . ?
N4C Cu2' N10D 121.9(12) . . ?
N3C Cu2' N10D 118.7(12) . . ?
N4C Cu2' N9D 128.9(13) . . ?
N3C Cu2' N9D 122.8(12) . . ?
N10D Cu2' N9D 78.8(7) . . ?
C66C S1C C11C 106.2(6) . . ?
C69C S2C C24C 104.7(6) . . ?
C37C S3C C72C 103.9(6) . . ?
C75C S4C C50C 106.2(6) . . ?
C63C S5C C78C 105.8(6) . . ?
C2C N1C C6C 118.3(8) . . ?
C2C N1C Cu1' 133.5(9) . . ?
C6C N1C Cu1' 108.2(8) . . ?
C7C N2C C8C 119.3(10) . . ?
C7C N2C Cu1' 116.2(9) . . ?
C8C N2C Cu1' 124.2(10) . . ?
C15C N3C C19C 118.1(8) . . ?
C15C N3C Cu2' 134.6(11) . . ?
C19C N3C Cu2' 106.4(9) . . ?
C20C N4C C21C 118.6(10) . . ?
C20C N4C Cu2' 109.3(9) . . ?
C21C N4C Cu2' 131.5(11) . . ?
C32C N5C C28C 118.7(8) . . ?
C32C N5C Cu3' 107.6(7) . . ?
C28C N5C Cu3' 133.7(8) . . ?
C33C N6C C34C 119.7(10) . . ?
C33C N6C Cu3' 116.6(8) . . ?
C34C N6C Cu3' 123.4(9) . . ?
C45C N7C C41C 118.6(8) . . ?
C45C N7C Cu4' 105.6(8) . . ?
C41C N7C Cu4' 135.8(9) . . ?
C46C N8C C47C 119.2(10) . . ?
C46C N8C Cu4' 116.1(8) . . ?
C47C N8C Cu4' 124.5(10) . . ?
C54C N9C C58C 118.4(8) . . ?
C54C N9C Cu5' 131.7(9) . . ?
C58C N9C Cu5' 109.8(8) . . ?
C59C N10C C60C 116.5(10) . . ?
C59C N10C Cu5' 114.2(8) . . ?
C60C N10C Cu5' 128.7(9) . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
N1C C2C C3C 121.6(7) . . ?
N1C C2C C1C 116.4(8) . . ?
C3C C2C C1C 122.0(9) . . ?
C4C C3C C2C 119.9(8) . . ?
C4C C3C H3C 120.1 . . ?
C2C C3C H3C 120.1 . . ?
C3C C4C C5C 119.0(8) . . ?
C3C C4C H4C 120.5 . . ?
C5C C4C H4C 120.5 . . ?
C4C C5C C6C 117.9(7) . . ?
C4C C5C H5C 121.1 . . ?
C6C C5C H5C 121.1 . . ?
N1C C6C C5C 123.3(7) . . ?
N1C C6C C7C 115.6(7) . . ?
C5C C6C C7C 121.1(8) . . ?
N2C C7C C6C 119.4(9) . . ?
N2C C7C H7C 120.3 . . ?
C6C C7C H7C 120.3 . . ?
C13C C8C C9C 118.9(7) . . ?
C13C C8C N2C 119.3(9) . . ?
C9C C8C N2C 121.8(9) . . ?
C10C C9C C8C 120.1(7) . . ?
C10C C9C H9C 119.9 . . ?
C8C C9C H9C 119.9 . . ?
C9C C10C C11C 120.7(7) . . ?
C9C C10C H10C 119.6 . . ?
C11C C10C H10C 119.6 . . ?
C12C C11C C10C 119.0(6) . . ?
C12C C11C S1C 121.7(8) . . ?
C10C C11C S1C 119.2(8) . . ?
C11C C12C C13C 120.4(7) . . ?
C11C C12C H12C 119.8 . . ?
C13C C12C H12C 119.8 . . ?
C8C C13C C12C 120.8(7) . . ?
C8C C13C H13C 119.6 . . ?
C12C C13C H13C 119.6 . . ?
C15C C14C H14G 109.5 . . ?
C15C C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
C15C C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
N3C C15C C16C 121.8(8) . . ?
N3C C15C C14C 116.8(8) . . ?
C16C C15C C14C 121.4(9) . . ?
C17C C16C C15C 119.9(8) . . ?
C17C C16C H16C 120.1 . . ?
C15C C16C H16C 120.1 . . ?
C16C C17C C18C 119.0(8) . . ?
C16C C17C H17C 120.5 . . ?
C18C C17C H17C 120.5 . . ?
C17C C18C C19C 117.9(7) . . ?
C17C C18C H18C 121.1 . . ?
C19C C18C H18C 121.1 . . ?
N3C C19C C18C 123.3(7) . . ?
N3C C19C C20C 115.0(7) . . ?
C18C C19C C20C 121.6(8) . . ?
N4C C20C C19C 119.3(9) . . ?
N4C C20C H20C 120.4 . . ?
C19C C20C H20C 120.4 . . ?
C22C C21C C26C 120.3(7) . . ?
C22C C21C N4C 119.2(9) . . ?
C26C C21C N4C 120.4(9) . . ?
C21C C22C C23C 119.7(7) . . ?
C21C C22C H22C 120.1 . . ?
C23C C22C H22C 120.1 . . ?
C22C C23C C24C 120.1(7) . . ?
C22C C23C H23C 119.9 . . ?
C24C C23C H23C 119.9 . . ?
C23C C24C C25C 120.2(7) . . ?
C23C C24C S2C 122.4(8) . . ?
C25C C24C S2C 117.3(8) . . ?
C26C C25C C24C 119.7(7) . . ?
C26C C25C H25C 120.1 . . ?
C24C C25C H25C 120.1 . . ?
C25C C26C C21C 120.0(7) . . ?
C25C C26C H26C 120.0 . . ?
C21C C26C H26C 120.0 . . ?
C28C C27C H27G 109.5 . . ?
C28C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
C28C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
N5C C28C C29C 121.0(7) . . ?
N5C C28C C27C 116.3(8) . . ?
C29C C28C C27C 122.7(9) . . ?
C30C C29C C28C 120.1(7) . . ?
C30C C29C H29C 120.0 . . ?
C28C C29C H29C 120.0 . . ?
C29C C30C C31C 119.0(8) . . ?
C29C C30C H30C 120.5 . . ?
C31C C30C H30C 120.5 . . ?
C30C C31C C32C 118.1(7) . . ?
C30C C31C H31C 121.0 . . ?
C32C C31C H31C 121.0 . . ?
N5C C32C C31C 123.1(7) . . ?
N5C C32C C33C 115.3(7) . . ?
C31C C32C C33C 121.5(8) . . ?
N6C C33C C32C 117.8(9) . . ?
N6C C33C H33C 121.1 . . ?
C32C C33C H33C 121.1 . . ?
C35C C34C C39C 119.8(7) . . ?
C35C C34C N6C 118.9(9) . . ?
C39C C34C N6C 121.1(9) . . ?
C34C C35C C36C 120.2(7) . . ?
C34C C35C H35C 119.9 . . ?
C36C C35C H35C 119.9 . . ?
C37C C36C C35C 120.0(7) . . ?
C37C C36C H36C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
C36C C37C C38C 119.9(6) . . ?
C36C C37C S3C 124.3(8) . . ?
C38C C37C S3C 115.9(8) . . ?
C37C C38C C39C 120.4(7) . . ?
C37C C38C H38C 119.8 . . ?
C39C C38C H38C 119.8 . . ?
C38C C39C C34C 119.7(7) . . ?
C38C C39C H39C 120.1 . . ?
C34C C39C H39C 120.1 . . ?
C41C C40C H40G 109.5 . . ?
C41C C40C H40H 109.5 . . ?
H40G C40C H40H 109.5 . . ?
C41C C40C H40I 109.5 . . ?
H40G C40C H40I 109.5 . . ?
H40H C40C H40I 109.5 . . ?
N7C C41C C42C 121.3(7) . . ?
N7C C41C C40C 116.5(8) . . ?
C42C C41C C40C 122.2(9) . . ?
C43C C42C C41C 119.7(8) . . ?
C43C C42C H42C 120.1 . . ?
C41C C42C H42C 120.1 . . ?
C42C C43C C44C 119.4(8) . . ?
C42C C43C H43C 120.3 . . ?
C44C C43C H43C 120.3 . . ?
C43C C44C C45C 117.8(7) . . ?
C43C C44C H44C 121.1 . . ?
C45C C44C H44C 121.1 . . ?
N7C C45C C44C 123.2(7) . . ?
N7C C45C C46C 115.7(8) . . ?
C44C C45C C46C 121.1(8) . . ?
N8C C46C C45C 118.6(9) . . ?
N8C C46C H46C 120.7 . . ?
C45C C46C H46C 120.7 . . ?
C52C C47C C48C 118.6(7) . . ?
C52C C47C N8C 119.1(9) . . ?
C48C C47C N8C 122.1(9) . . ?
C49C C48C C47C 121.0(7) . . ?
C49C C48C H48C 119.5 . . ?
C47C C48C H48C 119.5 . . ?
C48C C49C C50C 120.3(7) . . ?
C48C C49C H49C 119.8 . . ?
C50C C49C H49C 119.8 . . ?
C51C C50C C49C 118.7(6) . . ?
C51C C50C S4C 124.2(8) . . ?
C49C C50C S4C 117.1(8) . . ?
C50C C51C C52C 120.7(7) . . ?
C50C C51C H51E 119.6 . . ?
C52C C51C H51E 119.6 . . ?
C47C C52C C51C 120.6(7) . . ?
C47C C52C H52E 119.7 . . ?
C51C C52C H52E 119.7 . . ?
C54C C53C H53L 109.5 . . ?
C54C C53C H53M 109.5 . . ?
H53L C53C H53M 109.5 . . ?
C54C C53C H53N 109.5 . . ?
H53L C53C H53N 109.5 . . ?
H53M C53C H53N 109.5 . . ?
N9C C54C C55C 120.9(8) . . ?
N9C C54C C53C 117.4(9) . . ?
C55C C54C C53C 121.7(9) . . ?
C56C C55C C54C 120.0(8) . . ?
C56C C55C H55C 120.0 . . ?
C54C C55C H55C 120.0 . . ?
C55C C56C C57C 119.8(8) . . ?
C55C C56C H56C 120.1 . . ?
C57C C56C H56C 120.1 . . ?
C56C C57C C58C 117.6(7) . . ?
C56C C57C H57C 121.2 . . ?
C58C C57C H57C 121.2 . . ?
N9C C58C C57C 123.3(7) . . ?
N9C C58C C59C 115.8(8) . . ?
C57C C58C C59C 120.9(8) . . ?
N10C C59C C58C 117.5(9) . . ?
N10C C59C H59C 121.3 . . ?
C58C C59C H59C 121.3 . . ?
C65C C60C C61C 120.9(7) . . ?
C65C C60C N10C 116.6(9) . . ?
C61C C60C N10C 122.4(9) . . ?
C62C C61C C60C 119.9(7) . . ?
C62C C61C H61E 120.1 . . ?
C60C C61C H61E 120.1 . . ?
C61C C62C C63C 119.2(7) . . ?
C61C C62C H62E 120.4 . . ?
C63C C62C H62E 120.4 . . ?
C64C C63C C62C 120.9(6) . . ?
C64C C63C S5C 119.6(8) . . ?
C62C C63C S5C 119.4(8) . . ?
C65C C64C C63C 119.6(7) . . ?
C65C C64C H64G 120.2 . . ?
C63C C64C H64G 120.2 . . ?
C60C C65C C64C 119.5(7) . . ?
C60C C65C H65I 120.3 . . ?
C64C C65C H65I 120.3 . . ?
C80C C66C C67C 120.8(9) . . ?
C80C C66C S1C 120.7(9) . . ?
C67C C66C S1C 118.1(8) . . ?
C81C C67C C68C 114.1(9) . . ?
C81C C67C C66C 114.3(8) . . ?
C68C C67C C66C 128.8(9) . . ?
C69C C68C C67C 123.1(10) . . ?
C69C C68C H68C 118.4 . . ?
C67C C68C H68C 118.4 . . ?
C68C C69C C70C 122.1(9) . . ?
C68C C69C S2C 118.6(9) . . ?
C70C C69C S2C 119.1(8) . . ?
C82C C70C C69C 114.1(8) . . ?
C82C C70C C71C 115.3(9) . . ?
C69C C70C C71C 127.7(9) . . ?
C72C C71C C70C 121.3(10) . . ?
C72C C71C H71C 119.4 . . ?
C70C C71C H71C 119.4 . . ?
C71C C72C C73C 122.5(8) . . ?
C71C C72C S3C 120.4(9) . . ?
C73C C72C S3C 116.8(8) . . ?
C83C C73C C72C 114.6(8) . . ?
C83C C73C C74C 113.9(9) . . ?
C72C C73C C74C 128.5(9) . . ?
C75C C74C C73C 123.7(10) . . ?
C75C C74C H74C 118.1 . . ?
C73C C74C H74C 118.1 . . ?
C74C C75C C76C 120.9(8) . . ?
C74C C75C S4C 120.8(9) . . ?
C76C C75C S4C 118.0(8) . . ?
C84C C76C C77C 115.1(9) . . ?
C84C C76C C75C 114.3(8) . . ?
C77C C76C C75C 128.1(9) . . ?
C78C C77C C76C 122.1(10) . . ?
C78C C77C H77C 118.9 . . ?
C76C C77C H77C 118.9 . . ?
C77C C78C C79C 122.1(9) . . ?
C77C C78C S5C 121.9(9) . . ?
C79C C78C S5C 115.6(8) . . ?
C85C C79C C78C 115.1(8) . . ?
C85C C79C C80C 114.5(9) . . ?
C78C C79C C80C 127.5(9) . . ?
C66C C80C C79C 123.3(10) . . ?
C66C C80C H80C 118.4 . . ?
C79C C80C H80C 118.4 . . ?
C67C C81C C85C 124.2(8) . . ?
C67C C81C C82C 122.5(8) . . ?
C85C C81C C82C 107.1(6) . . ?
C70C C82C C83C 122.2(8) . . ?
C70C C82C C81C 123.2(8) . . ?
C83C C82C C81C 108.5(6) . . ?
C73C C83C C84C 122.5(8) . . ?
C73C C83C C82C 123.4(8) . . ?
C84C C83C C82C 107.7(6) . . ?
C76C C84C C83C 123.7(8) . . ?
C76C C84C C85C 122.1(8) . . ?
C83C C84C C85C 107.9(6) . . ?
C79C C85C C81C 122.2(8) . . ?
C79C C85C C84C 122.8(8) . . ?
C81C C85C C84C 108.8(6) . . ?
C11D S1D C66D 105.4(6) . . ?
C69D S2D C24D 104.8(6) . . ?
C37D S3D C72D 104.2(6) . . ?
C75D S4D C50D 105.0(6) . . ?
C78D S5D C63D 104.2(6) . . ?
C2D N1D C6D 118.1(8) . . ?
C2D N1D Cu1' 131.0(10) . . ?
C6D N1D Cu1' 109.8(8) . . ?
C7D N2D C8D 120.8(11) . . ?
C7D N2D Cu1' 111.7(8) . . ?
C8D N2D Cu1' 127.0(11) . . ?
C15D N3D C19D 118.5(8) . . ?
C15D N3D Cu5' 127.9(9) . . ?
C19D N3D Cu5' 113.4(8) . . ?
C20D N4D C21D 121.8(11) . . ?
C20D N4D Cu5' 112.0(8) . . ?
C21D N4D Cu5' 126.2(11) . . ?
C32D N5D C28D 118.9(8) . . ?
C32D N5D Cu4' 112.2(8) . . ?
C28D N5D Cu4' 128.4(9) . . ?
C33D N6D C34D 118.9(11) . . ?
C33D N6D Cu4' 113.7(8) . . ?
C34D N6D Cu4' 127.2(11) . . ?
C45D N7D C41D 119.7(8) . . ?
C45D N7D Cu3' 113.3(8) . . ?
C41D N7D Cu3' 126.8(9) . . ?
C46D N8D C47D 121.4(11) . . ?
C46D N8D Cu3' 111.7(7) . . ?
C47D N8D Cu3' 126.7(10) . . ?
C54D N9D C58D 118.9(8) . . ?
C54D N9D Cu2' 131.7(10) . . ?
C58D N9D Cu2' 109.4(8) . . ?
C59D N10D C60D 119.8(11) . . ?
C59D N10D Cu2' 116.4(9) . . ?
C60D N10D Cu2' 123.6(11) . . ?
C2D C1D H1DA 109.5 . . ?
C2D C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
C2D C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
N1D C2D C3D 122.2(7) . . ?
N1D C2D C1D 115.9(8) . . ?
C3D C2D C1D 121.8(9) . . ?
C4D C3D C2D 119.5(8) . . ?
C4D C3D H3D 120.3 . . ?
C2D C3D H3D 120.3 . . ?
C3D C4D C5D 118.7(8) . . ?
C3D C4D H4D 120.6 . . ?
C5D C4D H4D 120.6 . . ?
C4D C5D C6D 118.7(7) . . ?
C4D C5D H5D 120.6 . . ?
C6D C5D H5D 120.6 . . ?
N1D C6D C5D 122.8(7) . . ?
N1D C6D C7D 116.5(7) . . ?
C5D C6D C7D 120.6(8) . . ?
N2D C7D C6D 118.8(9) . . ?
N2D C7D H7D 120.6 . . ?
C6D C7D H7D 120.6 . . ?
C13D C8D C9D 118.6(6) . . ?
C13D C8D N2D 119.5(9) . . ?
C9D C8D N2D 121.9(9) . . ?
C10D C9D C8D 120.3(7) . . ?
C10D C9D H9D 119.9 . . ?
C8D C9D H9D 119.9 . . ?
C9D C10D C11D 120.9(7) . . ?
C9D C10D H10D 119.6 . . ?
C11D C10D H10D 119.6 . . ?
C12D C11D C10D 118.6(6) . . ?
C12D C11D S1D 120.1(7) . . ?
C10D C11D S1D 121.2(7) . . ?
C13D C12D C11D 120.7(7) . . ?
C13D C12D H12D 119.7 . . ?
C11D C12D H12D 119.7 . . ?
C12D C13D C8D 120.9(7) . . ?
C12D C13D H13D 119.5 . . ?
C8D C13D H13D 119.5 . . ?
C15D C14D H14J 109.5 . . ?
C15D C14D H14K 109.5 . . ?
H14J C14D H14K 109.5 . . ?
C15D C14D H14L 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
N3D C15D C16D 122.1(8) . . ?
N3D C15D C14D 117.0(8) . . ?
C16D C15D C14D 120.9(9) . . ?
C17D C16D C15D 119.4(8) . . ?
C17D C16D H16D 120.3 . . ?
C15D C16D H16D 120.3 . . ?
C16D C17D C18D 119.1(8) . . ?
C16D C17D H17D 120.4 . . ?
C18D C17D H17D 120.4 . . ?
C17D C18D C19D 118.4(7) . . ?
C17D C18D H18D 120.8 . . ?
C19D C18D H18D 120.8 . . ?
N3D C19D C18D 122.5(7) . . ?
N3D C19D C20D 114.5(7) . . ?
C18D C19D C20D 122.9(8) . . ?
N4D C20D C19D 119.4(9) . . ?
N4D C20D H20D 120.3 . . ?
C19D C20D H20D 120.3 . . ?
C22D C21D C26D 119.5(6) . . ?
C22D C21D N4D 120.3(9) . . ?
C26D C21D N4D 120.1(9) . . ?
C23D C22D C21D 120.3(7) . . ?
C23D C22D H22D 119.9 . . ?
C21D C22D H22D 119.9 . . ?
C22D C23D C24D 120.1(7) . . ?
C22D C23D H23D 119.9 . . ?
C24D C23D H23D 119.9 . . ?
C25D C24D C23D 119.6(6) . . ?
C25D C24D S2D 116.8(7) . . ?
C23D C24D S2D 123.6(7) . . ?
C26D C25D C24D 120.4(7) . . ?
C26D C25D H25D 119.8 . . ?
C24D C25D H25D 119.8 . . ?
C25D C26D C21D 120.1(7) . . ?
C25D C26D H26D 119.9 . . ?
C21D C26D H26D 119.9 . . ?
C28D C27D H27J 109.5 . . ?
C28D C27D H27K 109.5 . . ?
H27J C27D H27K 109.5 . . ?
C28D C27D H27L 109.5 . . ?
H27J C27D H27L 109.5 . . ?
H27K C27D H27L 109.5 . . ?
N5D C28D C29D 121.2(7) . . ?
N5D C28D C27D 116.3(8) . . ?
C29D C28D C27D 122.2(9) . . ?
C30D C29D C28D 119.4(8) . . ?
C30D C29D H29D 120.3 . . ?
C28D C29D H29D 120.3 . . ?
C29D C30D C31D 119.4(8) . . ?
C29D C30D H30D 120.3 . . ?
C31D C30D H30D 120.3 . . ?
C30D C31D C32D 118.2(7) . . ?
C30D C31D H31D 120.9 . . ?
C32D C31D H31D 120.9 . . ?
N5D C32D C31D 122.7(7) . . ?
N5D C32D C33D 115.1(7) . . ?
C31D C32D C33D 122.3(8) . . ?
N6D C33D C32D 118.2(9) . . ?
N6D C33D H33D 120.9 . . ?
C32D C33D H33D 120.9 . . ?
C35D C34D C39D 119.6(7) . . ?
C35D C34D N6D 119.5(9) . . ?
C39D C34D N6D 120.9(9) . . ?
C34D C35D C36D 120.6(7) . . ?
C34D C35D H35D 119.7 . . ?
C36D C35D H35D 119.7 . . ?
C37D C36D C35D 119.9(7) . . ?
C37D C36D H36D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
C38D C37D C36D 119.4(6) . . ?
C38D C37D S3D 117.2(7) . . ?
C36D C37D S3D 123.4(8) . . ?
C37D C38D C39D 120.8(7) . . ?
C37D C38D H38D 119.6 . . ?
C39D C38D H38D 119.6 . . ?
C38D C39D C34D 119.5(7) . . ?
C38D C39D H39D 120.3 . . ?
C34D C39D H39D 120.3 . . ?
C41D C40D H40J 109.5 . . ?
C41D C40D H40K 109.5 . . ?
H40J C40D H40K 109.5 . . ?
C41D C40D H40L 109.5 . . ?
H40J C40D H40L 109.5 . . ?
H40K C40D H40L 109.5 . . ?
N7D C41D C42D 120.8(7) . . ?
N7D C41D C40D 116.9(8) . . ?
C42D C41D C40D 122.3(9) . . ?
C43D C42D C41D 119.5(8) . . ?
C43D C42D H42D 120.3 . . ?
C41D C42D H42D 120.3 . . ?
C42D C43D C44D 119.9(8) . . ?
C42D C43D H43D 120.0 . . ?
C44D C43D H43D 120.0 . . ?
C43D C44D C45D 117.8(7) . . ?
C43D C44D H44D 121.1 . . ?
C45D C44D H44D 121.1 . . ?
N7D C45D C44D 122.3(7) . . ?
N7D C45D C46D 114.9(7) . . ?
C44D C45D C46D 122.8(8) . . ?
N8D C46D C45D 117.7(9) . . ?
N8D C46D H46D 121.1 . . ?
C45D C46D H46D 121.1 . . ?
C52D C47D C48D 119.2(6) . . ?
C52D C47D N8D 119.9(9) . . ?
C48D C47D N8D 120.9(9) . . ?
C49D C48D C47D 120.5(7) . . ?
C49D C48D H48D 119.7 . . ?
C47D C48D H48D 119.7 . . ?
C48D C49D C50D 120.4(7) . . ?
C48D C49D H49D 119.8 . . ?
C50D C49D H49D 119.8 . . ?
C51D C50D C49D 118.9(6) . . ?
C51D C50D S4D 124.8(7) . . ?
C49D C50D S4D 116.2(7) . . ?
C50D C51D C52D 120.6(7) . . ?
C50D C51D H51F 119.7 . . ?
C52D C51D H51F 119.7 . . ?
C47D C52D C51D 120.3(7) . . ?
C47D C52D H52F 119.9 . . ?
C51D C52D H52F 119.9 . . ?
C54D C53D H53O 109.5 . . ?
C54D C53D H53P 109.5 . . ?
H53O C53D H53P 109.5 . . ?
C54D C53D H53Q 109.5 . . ?
H53O C53D H53Q 109.5 . . ?
H53P C53D H53Q 109.5 . . ?
N9D C54D C55D 121.2(8) . . ?
N9D C54D C53D 116.9(8) . . ?
C55D C54D C53D 122.0(9) . . ?
C56D C55D C54D 119.6(8) . . ?
C56D C55D H55D 120.2 . . ?
C54D C55D H55D 120.2 . . ?
C55D C56D C57D 119.6(8) . . ?
C55D C56D H56D 120.2 . . ?
C57D C56D H56D 120.2 . . ?
C56D C57D C58D 118.5(8) . . ?
C56D C57D H57D 120.8 . . ?
C58D C57D H57D 120.8 . . ?
N9D C58D C57D 122.2(7) . . ?
N9D C58D C59D 115.1(8) . . ?
C57D C58D C59D 122.6(8) . . ?
N10D C59D C58D 119.4(9) . . ?
N10D C59D H59D 120.3 . . ?
C58D C59D H59D 120.3 . . ?
C65D C60D C61D 119.3(7) . . ?
C65D C60D N10D 117.9(9) . . ?
C61D C60D N10D 122.8(9) . . ?
C62D C61D C60D 120.7(7) . . ?
C62D C61D H61F 119.7 . . ?
C60D C61D H61F 119.7 . . ?
C61D C62D C63D 120.0(7) . . ?
C61D C62D H62F 120.0 . . ?
C63D C62D H62F 120.0 . . ?
C62D C63D C64D 119.6(6) . . ?
C62D C63D S5D 122.4(7) . . ?
C64D C63D S5D 117.9(7) . . ?
C65D C64D C63D 120.1(7) . . ?
C65D C64D H64H 120.0 . . ?
C63D C64D H64H 120.0 . . ?
C64D C65D C60D 120.4(7) . . ?
C64D C65D H65J 119.8 . . ?
C60D C65D H65J 119.8 . . ?
C80D C66D C67D 122.4(8) . . ?
C80D C66D S1D 119.3(8) . . ?
C67D C66D S1D 118.1(8) . . ?
C81D C67D C68D 114.7(8) . . ?
C81D C67D C66D 113.2(8) . . ?
C68D C67D C66D 129.5(9) . . ?
C69D C68D C67D 123.1(9) . . ?
C69D C68D H68D 118.5 . . ?
C67D C68D H68D 118.5 . . ?
C68D C69D C70D 120.9(8) . . ?
C68D C69D S2D 118.7(8) . . ?
C70D C69D S2D 120.3(8) . . ?
C82D C70D C71D 114.5(8) . . ?
C82D C70D C69D 114.8(8) . . ?
C71D C70D C69D 128.3(9) . . ?
C72D C71D C70D 122.8(9) . . ?
C72D C71D H71D 118.6 . . ?
C70D C71D H71D 118.6 . . ?
C71D C72D C73D 122.2(8) . . ?
C71D C72D S3D 118.6(8) . . ?
C73D C72D S3D 119.1(8) . . ?
C83D C73D C72D 114.0(8) . . ?
C83D C73D C74D 113.9(9) . . ?
C72D C73D C74D 129.5(9) . . ?
C75D C74D C73D 122.4(9) . . ?
C75D C74D H74D 118.8 . . ?
C73D C74D H74D 118.8 . . ?
C74D C75D C76D 121.9(8) . . ?
C74D C75D S4D 118.0(8) . . ?
C76D C75D S4D 119.9(8) . . ?
C84D C76D C77D 114.1(8) . . ?
C84D C76D C75D 113.9(8) . . ?
C77D C76D C75D 129.8(9) . . ?
C78D C77D C76D 124.0(9) . . ?
C78D C77D H77D 118.0 . . ?
C76D C77D H77D 118.0 . . ?
C77D C78D C79D 121.5(8) . . ?
C77D C78D S5D 119.1(8) . . ?
C79D C78D S5D 119.1(8) . . ?
C85D C79D C80D 113.7(8) . . ?
C85D C79D C78D 113.6(8) . . ?
C80D C79D C78D 130.1(9) . . ?
C66D C80D C79D 123.3(9) . . ?
C66D C80D H80D 118.3 . . ?
C79D C80D H80D 118.3 . . ?
C67D C81D C82D 122.1(8) . . ?
C67D C81D C85D 124.2(8) . . ?
C82D C81D C85D 107.8(6) . . ?
C70D C82D C81D 123.7(8) . . ?
C70D C82D C83D 122.0(8) . . ?
C81D C82D C83D 108.5(6) . . ?
C84D C83D C73D 123.3(8) . . ?
C84D C83D C82D 107.2(6) . . ?
C73D C83D C82D 123.6(8) . . ?
C83D C84D C76D 123.6(8) . . ?
C83D C84D C85D 108.9(6) . . ?
C76D C84D C85D 121.9(8) . . ?
C79D C85D C81D 122.3(8) . . ?
C79D C85D C84D 124.0(8) . . ?
C81D C85D C84D 107.6(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1A 1.954(6) . ?
Cu1 N2B 2.032(5) . ?
Cu1 N1B 2.033(6) . ?
Cu1 N2A 2.043(5) . ?
Cu2 N3A 1.983(6) . ?
Cu2 N9B 2.008(6) . ?
Cu2 N10B 2.031(5) . ?
Cu2 N4A 2.040(6) . ?
Cu3 N5A 1.979(5) . ?
Cu3 N6A 1.992(6) . ?
Cu3 N7B 2.025(6) . ?
Cu3 N8B 2.033(5) . ?
Cu4 N7A 1.985(6) . ?
Cu4 N8A 2.024(6) . ?
Cu4 N5B 2.047(5) . ?
Cu4 N6B 2.055(5) . ?
Cu5 N9A 1.981(5) . ?
Cu5 N4B 2.013(5) . ?
Cu5 N10A 2.019(6) . ?
Cu5 N3B 2.033(6) . ?
S1A C66A 1.763(6) . ?
S1A C11A 1.787(5) . ?
S2A C69A 1.770(6) . ?
S2A C24A 1.783(5) . ?
S3A C37A 1.783(5) . ?
S3A C72A 1.787(6) . ?
S4A C75A 1.775(6) . ?
S4A C50A 1.775(5) . ?
S5A C63A 1.779(5) . ?
S5A C78A 1.786(6) . ?
N1A C2A 1.337(6) . ?
N1A C6A 1.355(6) . ?
N2A C7A 1.277(6) . ?
N2A C8A 1.434(6) . ?
N3A C15A 1.341(6) . ?
N3A C19A 1.351(6) . ?
N4A C20A 1.269(6) . ?
N4A C21A 1.427(6) . ?
N5A C32A 1.346(6) . ?
N5A C28A 1.346(5) . ?
N6A C33A 1.304(6) . ?
N6A C34A 1.434(5) . ?
N7A C45A 1.345(6) . ?
N7A C41A 1.351(6) . ?
N8A C46A 1.282(6) . ?
N8A C47A 1.435(6) . ?
N9A C54A 1.354(6) . ?
N9A C58A 1.365(6) . ?
N10A C59A 1.292(6) . ?
N10A C60A 1.430(6) . ?
C1A C2A 1.492(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.396(6) . ?
C3A C4A 1.368(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.391(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.396(6) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.471(6) . ?
C7A H7A 0.9500 . ?
C8A C13A 1.381(6) . ?
C8A C9A 1.388(6) . ?
C9A C10A 1.387(6) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.387(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.384(6) . ?
C12A C13A 1.388(6) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.498(7) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.386(7) . ?
C16A C17A 1.378(7) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.379(7) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.396(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.477(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.381(6) . ?
C21A C26A 1.384(6) . ?
C22A C23A 1.379(6) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.388(6) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.386(6) . ?
C25A C26A 1.388(6) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.502(6) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C29A 1.385(6) . ?
C29A C30A 1.372(6) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.380(6) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.385(6) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.465(6) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.377(6) . ?
C34A C39A 1.397(6) . ?
C35A C36A 1.393(6) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.383(6) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.377(6) . ?
C38A C39A 1.406(6) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.490(7) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A C42A 1.398(7) . ?
C42A C43A 1.377(7) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.385(7) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.402(6) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.469(6) . ?
C46A H46A 0.9500 . ?
C47A C52A 1.378(6) . ?
C47A C48A 1.382(6) . ?
C48A C49A 1.389(6) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.384(6) . ?
C49A H49A 0.9500 . ?
C50A C51A 1.390(6) . ?
C51A C52A 1.383(6) . ?
C51A H51A 0.9500 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.496(7) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A C55A 1.392(7) . ?
C55A C56A 1.365(7) . ?
C55A H55A 0.9500 . ?
C56A C57A 1.384(7) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.394(6) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.457(6) . ?
C59A H59A 0.9500 . ?
C60A C65A 1.380(6) . ?
C60A C61A 1.387(6) . ?
C61A C62A 1.379(6) . ?
C61A H61A 0.9500 . ?
C62A C63A 1.383(6) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.394(6) . ?
C64A C65A 1.393(6) . ?
C64A H64A 0.9500 . ?
C65A H65A 0.9500 . ?
C66A C80A 1.399(9) . ?
C66A C67A 1.450(8) . ?
C67A C81A 1.397(7) . ?
C67A C68A 1.418(8) . ?
C68A C69A 1.400(9) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.440(8) . ?
C70A C82A 1.390(7) . ?
C70A C71A 1.450(8) . ?
C71A C72A 1.407(9) . ?
C71A H71A 0.9500 . ?
C72A C73A 1.424(8) . ?
C73A C83A 1.396(7) . ?
C73A C74A 1.441(8) . ?
C74A C75A 1.386(9) . ?
C74A H74A 0.9500 . ?
C75A C76A 1.448(8) . ?
C76A C84A 1.392(7) . ?
C76A C77A 1.434(8) . ?
C77A C78A 1.395(9) . ?
C77A H77A 0.9500 . ?
C78A C79A 1.420(8) . ?
C79A C85A 1.398(7) . ?
C79A C80A 1.441(8) . ?
C80A H80A 0.9500 . ?
C81A C85A 1.403(7) . ?
C81A C82A 1.427(7) . ?
C82A C83A 1.412(7) . ?
C83A C84A 1.407(7) . ?
C84A C85A 1.415(7) . ?
S1B C11B 1.778(4) . ?
S1B C66B 1.795(5) . ?
S2B C69B 1.781(6) . ?
S2B C24B 1.788(4) . ?
S3B C37B 1.786(4) . ?
S3B C72B 1.802(6) . ?
S4B C50B 1.783(4) . ?
S4B C75B 1.783(5) . ?
S5B C78B 1.779(6) . ?
S5B C63B 1.780(5) . ?
N1B C2B 1.337(6) . ?
N1B C6B 1.347(6) . ?
N2B C7B 1.289(6) . ?
N2B C8B 1.424(5) . ?
N3B C15B 1.336(6) . ?
N3B C19B 1.345(6) . ?
N4B C20B 1.279(6) . ?
N4B C21B 1.424(5) . ?
N5B C32B 1.337(6) . ?
N5B C28B 1.353(6) . ?
N6B C33B 1.281(6) . ?
N6B C34B 1.429(5) . ?
N7B C41B 1.347(6) . ?
N7B C45B 1.348(6) . ?
N8B C46B 1.280(6) . ?
N8B C47B 1.426(5) . ?
N9B C54B 1.356(6) . ?
N9B C58B 1.358(6) . ?
N10B C59B 1.296(6) . ?
N10B C60B 1.418(6) . ?
C1B C2B 1.489(7) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B C3B 1.393(6) . ?
C3B C4B 1.373(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.400(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.389(6) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.471(6) . ?
C7B H7B 0.9500 . ?
C8B C13B 1.376(6) . ?
C8B C9B 1.390(6) . ?
C9B C10B 1.392(6) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.394(6) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.380(6) . ?
C12B C13B 1.374(6) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.497(7) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.381(7) . ?
C16B C17B 1.373(7) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.384(7) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.395(6) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.474(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.380(6) . ?
C21B C26B 1.387(6) . ?
C22B C23B 1.392(6) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.386(6) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.385(6) . ?
C25B C26B 1.376(6) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.493(7) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C29B 1.386(7) . ?
C29B C30B 1.373(7) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.384(6) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.389(6) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.458(6) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.382(6) . ?
C34B C39B 1.392(6) . ?
C35B C36B 1.399(6) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.391(6) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.384(6) . ?
C38B C39B 1.393(6) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.492(7) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B C42B 1.395(7) . ?
C42B C43B 1.369(7) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.383(7) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.403(6) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.459(6) . ?
C46B H46B 0.9500 . ?
C47B C52B 1.376(6) . ?
C47B C48B 1.384(6) . ?
C48B C49B 1.377(6) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.384(6) . ?
C49B H49B 0.9500 . ?
C50B C51B 1.387(6) . ?
C51B C52B 1.386(6) . ?
C51B H51B 0.9500 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.494(7) . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B C55B 1.394(7) . ?
C55B C56B 1.361(7) . ?
C55B H55B 0.9500 . ?
C56B C57B 1.381(7) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.382(7) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.462(6) . ?
C59B H59B 0.9500 . ?
C60B C65B 1.384(6) . ?
C60B C61B 1.389(6) . ?
C61B C62B 1.390(6) . ?
C61B H61B 0.9500 . ?
C62B C63B 1.392(6) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.401(6) . ?
C64B C65B 1.385(6) . ?
C64B H64B 0.9500 . ?
C65B H65B 0.9500 . ?
C66B C80B 1.389(8) . ?
C66B C67B 1.442(8) . ?
C67B C81B 1.398(7) . ?
C67B C68B 1.421(8) . ?
C68B C69B 1.418(8) . ?
C68B H68B 0.9500 . ?
C69B C70B 1.439(8) . ?
C70B C82B 1.385(7) . ?
C70B C71B 1.439(8) . ?
C71B C72B 1.394(8) . ?
C71B H71B 0.9500 . ?
C72B C73B 1.430(8) . ?
C73B C83B 1.392(7) . ?
C73B C74B 1.434(7) . ?
C74B C75B 1.416(8) . ?
C74B H74B 0.9500 . ?
C75B C76B 1.438(8) . ?
C76B C84B 1.397(7) . ?
C76B C77B 1.429(8) . ?
C77B C78B 1.396(8) . ?
C77B H77B 0.9500 . ?
C78B C79B 1.442(7) . ?
C79B C85B 1.402(7) . ?
C79B C80B 1.430(8) . ?
C80B H80B 0.9500 . ?
C81B C82B 1.404(7) . ?
C81B C85B 1.416(7) . ?
C82B C83B 1.428(7) . ?
C83B C84B 1.398(7) . ?
C84B C85B 1.418(7) . ?
C301 C302 1.334(17) . ?
C301 C315 1.401(15) . ?
C301 H301 0.9500 . ?
C302 C303 1.452(17) . ?
C302 H302 0.9500 . ?
C303 C317 1.386(11) . ?
C303 C304 1.398(16) . ?
C304 C305 1.379(16) . ?
C304 H304 0.9500 . ?
C305 C306 1.467(15) . ?
C305 H305 0.9500 . ?
C306 C307 1.404(14) . ?
C306 C318 1.416(11) . ?
C307 C308 1.346(14) . ?
C307 H307 0.9500 . ?
C308 C309 1.448(13) . ?
C308 H308 0.9500 . ?
C309 C319 1.413(11) . ?
C309 C310 1.417(13) . ?
C310 C311 1.306(14) . ?
C310 H310 0.9500 . ?
C311 C312 1.475(13) . ?
C311 H311 0.9500 . ?
C312 C320 1.407(11) . ?
C312 C313 1.409(14) . ?
C313 C314 1.398(15) . ?
C313 H313 0.9500 . ?
C314 C315 1.464(15) . ?
C314 H314 0.9500 . ?
C315 C316 1.412(12) . ?
C316 C317 1.401(11) . ?
C316 C320 1.420(10) . ?
C317 C318 1.376(10) . ?
C318 C319 1.395(9) . ?
C319 C320 1.389(10) . ?
B1 F2 1.275(12) . ?
B1 F4' 1.334(14) . ?
B1 F1' 1.345(13) . ?
B1 F3 1.375(12) . ?
B1 F1 1.404(13) . ?
B1 F2' 1.407(14) . ?
B1 F4 1.456(13) . ?
B1 F3' 1.499(13) . ?
B2 F7' 1.294(12) . ?
B2 F8 1.297(12) . ?
B2 F8' 1.330(12) . ?
B2 F5 1.358(15) . ?
B2 F5' 1.401(13) . ?
B2 F7 1.413(13) . ?
B2 F6' 1.475(15) . ?
B2 F6 1.482(13) . ?
B3 F10' 1.337(12) . ?
B3 F11 1.341(10) . ?
B3 F12 1.352(11) . ?
B3 F9 1.372(10) . ?
B3 F11' 1.405(12) . ?
B3 F9' 1.457(13) . ?
B3 F10 1.464(10) . ?
B4 F15 1.293(11) . ?
B4 F15' 1.328(13) . ?
B4 F13 1.362(12) . ?
B4 F14' 1.378(13) . ?
B4 F16' 1.381(13) . ?
B4 F16 1.412(13) . ?
B4 F14 1.414(12) . ?
B4 F13' 1.457(15) . ?
B5 F17 1.360(9) . ?
B5 F18 1.359(10) 2 ?
B5 F17 1.360(9) 2 ?
B5 F18 1.359(10) . ?
O1S C52S 1.356(16) . ?
O1S C51S 1.508(18) . ?
C50S C51S 1.43(2) . ?
C50S H50A 0.9800 . ?
C50S H50B 0.9800 . ?
C50S H50C 0.9800 . ?
C51S H51C 0.9900 . ?
C51S H51D 0.9900 . ?
C52S C53S 1.43(2) . ?
C52S H52C 0.9900 . ?
C52S H52D 0.9900 . ?
C53S H53G 0.9800 . ?
C53S H53H 0.9800 . ?
C53S H53I 0.9800 . ?
C50T C51T 1.30(3) . ?
C50T H50D 0.9800 . ?
C50T H50E 0.9800 . ?
C50T H50F 0.9800 . ?
C51T O1T 1.41(3) . ?
C51T H51X 0.9900 . ?
C51T H51Y 0.9900 . ?
C52T C53T 1.24(3) . ?
C52T O1T 1.49(3) . ?
C52T H52X 0.9900 . ?
C52T H52Y 0.9900 . ?
C53T H53J 0.9800 . ?
C53T H53K 0.9800 . ?
C53T H53Z 0.9800 . ?
O3S C59S 1.344(14) . ?
O3S C60S 1.406(15) . ?
C58S C59S 1.451(19) . ?
C58S H58A 0.9800 . ?
C58S H58B 0.9800 . ?
C58S H58C 0.9800 . ?
C59S H59U 0.9900 . ?
C59S H59V 0.9900 . ?
C60S C61S 1.302(19) . ?
C60S H60A 0.9900 . ?
C60S H60B 0.9900 . ?
C61S H61C 0.9800 . ?
C61S H61D 0.9800 . ?
C61S H61T 0.9800 . ?
O4S C64S 1.45(2) . ?
O4S C62S 1.45(2) . ?
C62S C63S 1.46(3) . ?
C62S H62U 0.9900 . ?
C62S H62V 0.9900 . ?
C63S H63A 0.9800 . ?
C63S H63B 0.9800 . ?
C63S H63Q 0.9800 . ?
C64S C65S 1.42(3) . ?
C64S H64C 0.9900 . ?
C64S H64D 0.9900 . ?
C65S H65C 0.9800 . ?
C65S H65D 0.9800 . ?
C65S H65E 0.9800 . ?
C63T C62T 1.51(3) . ?
C63T H63C 0.9800 . ?
C63T H63D 0.9800 . ?
C63T H63E 0.9800 . ?
C62T O4T 1.37(2) . ?
C62T H62C 0.9900 . ?
C62T H62D 0.9900 . ?
C64T O4T 1.43(2) . ?
C64T C65T 1.49(3) . ?
C64T H64E 0.9900 . ?
C64T H64F 0.9900 . ?
C65T H65F 0.9800 . ?
C65T H65G 0.9800 . ?
C65T H65H 0.9800 . ?
Cu5' N10C 1.959(18) . ?
Cu5' N3D 2.031(17) . ?
Cu5' N9C 2.052(17) . ?
Cu5' N4D 2.079(17) . ?
Cu3' N6C 1.862(17) . ?
Cu3' N7D 1.963(16) . ?
Cu3' N8D 2.039(17) . ?
Cu3' N5C 2.122(15) . ?
Cu4' N8C 1.834(18) . ?
Cu4' N6D 2.037(18) . ?
Cu4' N5D 2.072(19) . ?
Cu4' N7C 2.136(19) . ?
Cu1' N2C 1.955(19) . ?
Cu1' N2D 2.035(19) . ?
Cu1' N1D 2.05(2) . ?
Cu1' N1C 2.18(2) . ?
Cu2' N4C 1.85(2) . ?
Cu2' N3C 1.93(2) . ?
Cu2' N10D 2.00(2) . ?
Cu2' N9D 2.20(2) . ?
S1C C66C 1.763(7) . ?
S1C C11C 1.778(6) . ?
S2C C69C 1.771(7) . ?
S2C C24C 1.774(6) . ?
S3C C37C 1.780(6) . ?
S3C C72C 1.785(7) . ?
S4C C75C 1.770(7) . ?
S4C C50C 1.776(6) . ?
S5C C63C 1.766(6) . ?
S5C C78C 1.778(7) . ?
N1C C2C 1.342(6) . ?
N1C C6C 1.347(6) . ?
N2C C7C 1.276(8) . ?
N2C C8C 1.427(6) . ?
N3C C15C 1.341(6) . ?
N3C C19C 1.346(6) . ?
N4C C20C 1.274(8) . ?
N4C C21C 1.422(6) . ?
N5C C32C 1.342(6) . ?
N5C C28C 1.349(6) . ?
N6C C33C 1.291(8) . ?
N6C C34C 1.424(6) . ?
N7C C45C 1.344(6) . ?
N7C C41C 1.348(6) . ?
N8C C46C 1.280(8) . ?
N8C C47C 1.427(6) . ?
N9C C54C 1.351(6) . ?
N9C C58C 1.354(7) . ?
N10C C59C 1.292(8) . ?
N10C C60C 1.418(6) . ?
C1C C2C 1.494(7) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C2C C3C 1.394(7) . ?
C3C C4C 1.377(7) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.390(7) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.392(7) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.468(6) . ?
C7C H7C 0.9500 . ?
C8C C13C 1.382(7) . ?
C8C C9C 1.393(7) . ?
C9C C10C 1.385(6) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.389(7) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.381(7) . ?
C12C C13C 1.386(6) . ?
C12C H12C 0.9500 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.498(7) . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C C16C 1.388(7) . ?
C16C C17C 1.381(7) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.385(7) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.395(7) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.470(6) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.383(7) . ?
C21C C26C 1.388(7) . ?
C22C C23C 1.384(6) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.385(7) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.386(7) . ?
C25C C26C 1.383(6) . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C27C C28C 1.496(7) . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C28C C29C 1.389(7) . ?
C29C C30C 1.380(7) . ?
C29C H29C 0.9500 . ?
C30C C31C 1.384(6) . ?
C30C H30C 0.9500 . ?
C31C C32C 1.388(7) . ?
C31C H31C 0.9500 . ?
C32C C33C 1.466(6) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.385(7) . ?
C34C C39C 1.393(7) . ?
C35C C36C 1.394(6) . ?
C35C H35C 0.9500 . ?
C36C C37C 1.384(7) . ?
C36C H36C 0.9500 . ?
C37C C38C 1.386(7) . ?
C38C C39C 1.390(6) . ?
C38C H38C 0.9500 . ?
C39C H39C 0.9500 . ?
C40C C41C 1.494(7) . ?
C40C H40G 0.9800 . ?
C40C H40H 0.9800 . ?
C40C H40I 0.9800 . ?
C41C C42C 1.397(7) . ?
C42C C43C 1.380(7) . ?
C42C H42C 0.9500 . ?
C43C C44C 1.385(7) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.398(7) . ?
C44C H44C 0.9500 . ?
C45C C46C 1.466(6) . ?
C46C H46C 0.9500 . ?
C47C C52C 1.383(7) . ?
C47C C48C 1.387(7) . ?
C48C C49C 1.383(6) . ?
C48C H48C 0.9500 . ?
C49C C50C 1.391(7) . ?
C49C H49C 0.9500 . ?
C50C C51C 1.385(7) . ?
C51C C52C 1.387(6) . ?
C51C H51E 0.9500 . ?
C52C H52E 0.9500 . ?
C53C C54C 1.494(7) . ?
C53C H53L 0.9800 . ?
C53C H53M 0.9800 . ?
C53C H53N 0.9800 . ?
C54C C55C 1.393(7) . ?
C55C C56C 1.374(7) . ?
C55C H55C 0.9500 . ?
C56C C57C 1.383(7) . ?
C56C H56C 0.9500 . ?
C57C C58C 1.389(7) . ?
C57C H57C 0.9500 . ?
C58C C59C 1.459(6) . ?
C59C H59C 0.9500 . ?
C60C C65C 1.381(7) . ?
C60C C61C 1.388(7) . ?
C61C C62C 1.382(6) . ?
C61C H61E 0.9500 . ?
C62C C63C 1.388(7) . ?
C62C H62E 0.9500 . ?
C63C C64C 1.388(7) . ?
C64C C65C 1.386(6) . ?
C64C H64G 0.9500 . ?
C65C H65I 0.9500 . ?
C66C C80C 1.396(10) . ?
C66C C67C 1.449(9) . ?
C67C C81C 1.399(8) . ?
C67C C68C 1.424(9) . ?
C68C C69C 1.395(10) . ?
C68C H68C 0.9500 . ?
C69C C70C 1.439(9) . ?
C70C C82C 1.394(8) . ?
C70C C71C 1.446(9) . ?
C71C C72C 1.401(10) . ?
C71C H71C 0.9500 . ?
C72C C73C 1.432(9) . ?
C73C C83C 1.398(8) . ?
C73C C74C 1.436(9) . ?
C74C C75C 1.388(10) . ?
C74C H74C 0.9500 . ?
C75C C76C 1.451(9) . ?
C76C C84C 1.394(8) . ?
C76C C77C 1.437(9) . ?
C77C C78C 1.388(11) . ?
C77C H77C 0.9500 . ?
C78C C79C 1.428(9) . ?
C79C C85C 1.396(8) . ?
C79C C80C 1.438(9) . ?
C80C H80C 0.9500 . ?
C81C C85C 1.400(8) . ?
C81C C82C 1.422(8) . ?
C82C C83C 1.412(8) . ?
C83C C84C 1.405(8) . ?
C84C C85C 1.416(8) . ?
S1D C11D 1.778(6) . ?
S1D C66D 1.782(7) . ?
S2D C69D 1.773(7) . ?
S2D C24D 1.777(6) . ?
S3D C37D 1.781(6) . ?
S3D C72D 1.785(7) . ?
S4D C75D 1.774(7) . ?
S4D C50D 1.779(6) . ?
S5D C78D 1.772(7) . ?
S5D C63D 1.777(6) . ?
N1D C2D 1.344(6) . ?
N1D C6D 1.346(6) . ?
N2D C7D 1.276(8) . ?
N2D C8D 1.426(6) . ?
N3D C15D 1.340(6) . ?
N3D C19D 1.347(6) . ?
N4D C20D 1.273(8) . ?
N4D C21D 1.422(6) . ?
N5D C32D 1.342(6) . ?
N5D C28D 1.349(6) . ?
N6D C33D 1.291(8) . ?
N6D C34D 1.430(6) . ?
N7D C45D 1.346(6) . ?
N7D C41D 1.347(6) . ?
N8D C46D 1.281(8) . ?
N8D C47D 1.424(6) . ?
N9D C54D 1.352(6) . ?
N9D C58D 1.353(6) . ?
N10D C59D 1.288(8) . ?
N10D C60D 1.422(6) . ?
C1D C2D 1.494(7) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C2D C3D 1.395(7) . ?
C3D C4D 1.379(7) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.391(7) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.392(7) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.470(6) . ?
C7D H7D 0.9500 . ?
C8D C13D 1.384(7) . ?
C8D C9D 1.393(7) . ?
C9D C10D 1.384(6) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.387(7) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.384(7) . ?
C12D C13D 1.381(6) . ?
C12D H12D 0.9500 . ?
C13D H13D 0.9500 . ?
C14D C15D 1.497(7) . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D C16D 1.387(7) . ?
C16D C17D 1.381(7) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.386(7) . ?
C17D H17D 0.9500 . ?
C18D C19D 1.394(7) . ?
C18D H18D 0.9500 . ?
C19D C20D 1.473(6) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.384(7) . ?
C21D C26D 1.388(7) . ?
C22D C23D 1.384(6) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.385(7) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.385(7) . ?
C25D C26D 1.381(6) . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
C27D C28D 1.497(7) . ?
C27D H27J 0.9800 . ?
C27D H27K 0.9800 . ?
C27D H27L 0.9800 . ?
C28D C29D 1.389(7) . ?
C29D C30D 1.381(7) . ?
C29D H29D 0.9500 . ?
C30D C31D 1.386(7) . ?
C30D H30D 0.9500 . ?
C31D C32D 1.389(7) . ?
C31D H31D 0.9500 . ?
C32D C33D 1.467(6) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.384(7) . ?
C34D C39D 1.393(7) . ?
C35D C36D 1.392(6) . ?
C35D H35D 0.9500 . ?
C36D C37D 1.386(7) . ?
C36D H36D 0.9500 . ?
C37D C38D 1.385(7) . ?
C38D C39D 1.392(6) . ?
C38D H38D 0.9500 . ?
C39D H39D 0.9500 . ?
C40D C41D 1.492(7) . ?
C40D H40J 0.9800 . ?
C40D H40K 0.9800 . ?
C40D H40L 0.9800 . ?
C41D C42D 1.397(7) . ?
C42D C43D 1.381(7) . ?
C42D H42D 0.9500 . ?
C43D C44D 1.388(7) . ?
C43D H43D 0.9500 . ?
C44D C45D 1.397(7) . ?
C44D H44D 0.9500 . ?
C45D C46D 1.468(6) . ?
C46D H46D 0.9500 . ?
C47D C52D 1.382(7) . ?
C47D C48D 1.388(7) . ?
C48D C49D 1.382(6) . ?
C48D H48D 0.9500 . ?
C49D C50D 1.388(7) . ?
C49D H49D 0.9500 . ?
C50D C51D 1.386(7) . ?
C51D C52D 1.387(6) . ?
C51D H51F 0.9500 . ?
C52D H52F 0.9500 . ?
C53D C54D 1.496(7) . ?
C53D H53O 0.9800 . ?
C53D H53P 0.9800 . ?
C53D H53Q 0.9800 . ?
C54D C55D 1.395(7) . ?
C55D C56D 1.374(7) . ?
C55D H55D 0.9500 . ?
C56D C57D 1.385(7) . ?
C56D H56D 0.9500 . ?
C57D C58D 1.390(7) . ?
C57D H57D 0.9500 . ?
C58D C59D 1.464(6) . ?
C59D H59D 0.9500 . ?
C60D C65D 1.386(7) . ?
C60D C61D 1.388(7) . ?
C61D C62D 1.385(6) . ?
C61D H61F 0.9500 . ?
C62D C63D 1.387(7) . ?
C62D H62F 0.9500 . ?
C63D C64D 1.393(7) . ?
C64D C65D 1.386(6) . ?
C64D H64H 0.9500 . ?
C65D H65J 0.9500 . ?
C66D C80D 1.389(10) . ?
C66D C67D 1.440(9) . ?
C67D C81D 1.400(8) . ?
C67D C68D 1.421(9) . ?
C68D C69D 1.406(10) . ?
C68D H68D 0.9500 . ?
C69D C70D 1.441(9) . ?
C70D C82D 1.388(8) . ?
C70D C71D 1.436(9) . ?
C71D C72D 1.390(10) . ?
C71D H71D 0.9500 . ?
C72D C73D 1.431(9) . ?
C73D C83D 1.397(8) . ?
C73D C74D 1.432(9) . ?
C74D C75D 1.410(10) . ?
C74D H74D 0.9500 . ?
C75D C76D 1.436(9) . ?
C76D C84D 1.398(8) . ?
C76D C77D 1.424(9) . ?
C77D C78D 1.390(10) . ?
C77D H77D 0.9500 . ?
C78D C79D 1.441(9) . ?
C79D C85D 1.405(8) . ?
C79D C80D 1.429(9) . ?
C80D H80D 0.9500 . ?
C81D C82D 1.407(8) . ?
C81D C85D 1.410(8) . ?
C82D C83D 1.421(8) . ?
C83D C84D 1.397(8) . ?
C84D C85D 1.417(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A N1A C2A C3A 4.0(10) . . . . ?
Cu1 N1A C2A C3A -176.0(7) . . . . ?
C6A N1A C2A C1A -178.3(7) . . . . ?
Cu1 N1A C2A C1A 1.7(10) . . . . ?
N1A C2A C3A C4A -1.5(12) . . . . ?
C1A C2A C3A C4A -179.0(8) . . . . ?
C2A C3A C4A C5A -2.6(13) . . . . ?
C3A C4A C5A C6A 3.9(12) . . . . ?
C2A N1A C6A C5A -2.5(11) . . . . ?
Cu1 N1A C6A C5A 177.4(6) . . . . ?
C2A N1A C6A C7A 179.6(7) . . . . ?
Cu1 N1A C6A C7A -0.5(8) . . . . ?
C4A C5A C6A N1A -1.4(12) . . . . ?
C4A C5A C6A C7A 176.4(8) . . . . ?
C8A N2A C7A C6A 179.0(6) . . . . ?
Cu1 N2A C7A C6A -3.7(8) . . . . ?
N1A C6A C7A N2A 2.9(10) . . . . ?
C5A C6A C7A N2A -175.0(7) . . . . ?
C7A N2A C8A C13A -163.3(6) . . . . ?
Cu1 N2A C8A C13A 19.9(8) . . . . ?
C7A N2A C8A C9A 21.6(10) . . . . ?
Cu1 N2A C8A C9A -155.2(5) . . . . ?
C13A C8A C9A C10A 2.5(10) . . . . ?
N2A C8A C9A C10A 177.5(6) . . . . ?
C8A C9A C10A C11A -2.3(11) . . . . ?
C9A C10A C11A C12A 1.9(11) . . . . ?
C9A C10A C11A S1A -174.2(6) . . . . ?
C66A S1A C11A C12A 52.7(6) . . . . ?
C66A S1A C11A C10A -131.2(6) . . . . ?
C10A C11A C12A C13A -1.7(10) . . . . ?
S1A C11A C12A C13A 174.4(5) . . . . ?
C9A C8A C13A C12A -2.4(10) . . . . ?
N2A C8A C13A C12A -177.6(6) . . . . ?
C11A C12A C13A C8A 2.0(10) . . . . ?
C19A N3A C15A C16A 1.2(13) . . . . ?
Cu2 N3A C15A C16A -176.4(7) . . . . ?
C19A N3A C15A C14A -175.8(8) . . . . ?
Cu2 N3A C15A C14A 6.6(12) . . . . ?
N3A C15A C16A C17A -1.2(15) . . . . ?
C14A C15A C16A C17A 175.8(10) . . . . ?
C15A C16A C17A C18A 0.6(15) . . . . ?
C16A C17A C18A C19A -0.2(14) . . . . ?
C15A N3A C19A C18A -0.8(13) . . . . ?
Cu2 N3A C19A C18A 177.2(7) . . . . ?
C15A N3A C19A C20A -179.8(8) . . . . ?
Cu2 N3A C19A C20A -1.8(9) . . . . ?
C17A C18A C19A N3A 0.3(14) . . . . ?
C17A C18A C19A C20A 179.2(9) . . . . ?
C21A N4A C20A C19A -177.5(7) . . . . ?
Cu2 N4A C20A C19A -2.6(9) . . . . ?
N3A C19A C20A N4A 3.1(11) . . . . ?
C18A C19A C20A N4A -175.9(8) . . . . ?
C20A N4A C21A C22A -167.2(8) . . . . ?
Cu2 N4A C21A C22A 18.7(10) . . . . ?
C20A N4A C21A C26A 14.5(11) . . . . ?
Cu2 N4A C21A C26A -159.5(6) . . . . ?
C26A C21A C22A C23A 1.5(11) . . . . ?
N4A C21A C22A C23A -176.7(7) . . . . ?
C21A C22A C23A C24A -2.1(12) . . . . ?
C22A C23A C24A C25A 0.4(11) . . . . ?
C22A C23A C24A S2A 173.3(6) . . . . ?
C69A S2A C24A C25A -127.5(6) . . . . ?
C69A S2A C24A C23A 59.6(7) . . . . ?
C23A C24A C25A C26A 1.8(11) . . . . ?
S2A C24A C25A C26A -171.4(6) . . . . ?
C22A C21A C26A C25A 0.7(11) . . . . ?
N4A C21A C26A C25A 178.8(7) . . . . ?
C24A C25A C26A C21A -2.3(11) . . . . ?
C32A N5A C28A C29A 2.6(8) . . . . ?
Cu3 N5A C28A C29A -171.5(5) . . . . ?
C32A N5A C28A C27A -178.4(6) . . . . ?
Cu3 N5A C28A C27A 7.5(8) . . . . ?
N5A C28A C29A C30A -4.5(9) . . . . ?
C27A C28A C29A C30A 176.6(6) . . . . ?
C28A C29A C30A C31A 2.7(9) . . . . ?
C29A C30A C31A C32A 0.9(9) . . . . ?
C28A N5A C32A C31A 1.0(9) . . . . ?
Cu3 N5A C32A C31A 176.0(5) . . . . ?
C28A N5A C32A C33A -176.6(6) . . . . ?
Cu3 N5A C32A C33A -1.6(6) . . . . ?
C30A C31A C32A N5A -2.8(9) . . . . ?
C30A C31A C32A C33A 174.6(6) . . . . ?
C34A N6A C33A C32A 175.4(5) . . . . ?
Cu3 N6A C33A C32A -6.5(7) . . . . ?
N5A C32A C33A N6A 5.6(8) . . . . ?
C31A C32A C33A N6A -172.0(6) . . . . ?
C33A N6A C34A C35A -162.9(6) . . . . ?
Cu3 N6A C34A C35A 19.3(8) . . . . ?
C33A N6A C34A C39A 20.3(9) . . . . ?
Cu3 N6A C34A C39A -157.4(5) . . . . ?
C39A C34A C35A C36A -1.9(10) . . . . ?
N6A C34A C35A C36A -178.8(6) . . . . ?
C34A C35A C36A C37A 1.2(10) . . . . ?
C35A C36A C37A C38A -0.3(10) . . . . ?
C35A C36A C37A S3A 173.9(5) . . . . ?
C72A S3A C37A C38A -130.9(6) . . . . ?
C72A S3A C37A C36A 54.8(6) . . . . ?
C36A C37A C38A C39A 0.1(10) . . . . ?
S3A C37A C38A C39A -174.3(5) . . . . ?
C35A C34A C39A C38A 1.7(10) . . . . ?
N6A C34A C39A C38A 178.3(6) . . . . ?
C37A C38A C39A C34A -0.7(10) . . . . ?
C45A N7A C41A C42A 2.3(12) . . . . ?
Cu4 N7A C41A C42A -173.5(7) . . . . ?
C45A N7A C41A C40A -175.4(8) . . . . ?
Cu4 N7A C41A C40A 8.9(12) . . . . ?
N7A C41A C42A C43A -2.6(14) . . . . ?
C40A C41A C42A C43A 174.9(10) . . . . ?
C41A C42A C43A C44A 1.0(14) . . . . ?
C42A C43A C44A C45A 0.9(13) . . . . ?
C41A N7A C45A C44A -0.4(11) . . . . ?
Cu4 N7A C45A C44A 176.1(7) . . . . ?
C41A N7A C45A C46A -179.7(7) . . . . ?
Cu4 N7A C45A C46A -3.3(8) . . . . ?
C43A C44A C45A N7A -1.2(12) . . . . ?
C43A C44A C45A C46A 178.1(8) . . . . ?
C47A N8A C46A C45A 179.9(6) . . . . ?
Cu4 N8A C46A C45A -4.6(8) . . . . ?
N7A C45A C46A N8A 5.5(10) . . . . ?
C44A C45A C46A N8A -173.9(7) . . . . ?
C46A N8A C47A C52A -165.4(6) . . . . ?
Cu4 N8A C47A C52A 19.9(8) . . . . ?
C46A N8A C47A C48A 19.5(10) . . . . ?
Cu4 N8A C47A C48A -155.2(5) . . . . ?
C52A C47A C48A C49A 2.7(10) . . . . ?
N8A C47A C48A C49A 177.6(6) . . . . ?
C47A C48A C49A C50A -1.5(11) . . . . ?
C48A C49A C50A C51A -0.7(10) . . . . ?
C48A C49A C50A S4A -173.3(5) . . . . ?
C75A S4A C50A C49A -133.6(6) . . . . ?
C75A S4A C50A C51A 54.0(6) . . . . ?
C49A C50A C51A C52A 1.8(10) . . . . ?
S4A C50A C51A C52A 174.1(5) . . . . ?
C48A C47A C52A C51A -1.6(10) . . . . ?
N8A C47A C52A C51A -176.9(6) . . . . ?
C50A C51A C52A C47A -0.6(10) . . . . ?
C58A N9A C54A C55A -0.5(11) . . . . ?
Cu5 N9A C54A C55A 179.9(6) . . . . ?
C58A N9A C54A C53A -179.2(7) . . . . ?
Cu5 N9A C54A C53A 1.2(10) . . . . ?
N9A C54A C55A C56A 0.0(12) . . . . ?
C53A C54A C55A C56A 178.6(8) . . . . ?
C54A C55A C56A C57A 0.1(13) . . . . ?
C55A C56A C57A C58A 0.4(13) . . . . ?
C54A N9A C58A C57A 1.0(11) . . . . ?
Cu5 N9A C58A C57A -179.3(6) . . . . ?
C54A N9A C58A C59A 177.6(7) . . . . ?
Cu5 N9A C58A C59A -2.6(8) . . . . ?
C56A C57A C58A N9A -0.9(12) . . . . ?
C56A C57A C58A C59A -177.3(8) . . . . ?
C60A N10A C59A C58A -176.6(6) . . . . ?
Cu5 N10A C59A C58A -3.2(8) . . . . ?
N9A C58A C59A N10A 4.1(10) . . . . ?
C57A C58A C59A N10A -179.4(7) . . . . ?
C59A N10A C60A C65A -171.8(6) . . . . ?
Cu5 N10A C60A C65A 15.9(8) . . . . ?
C59A N10A C60A C61A 10.3(10) . . . . ?
Cu5 N10A C60A C61A -162.0(5) . . . . ?
C65A C60A C61A C62A -3.7(10) . . . . ?
N10A C60A C61A C62A 174.2(6) . . . . ?
C60A C61A C62A C63A 2.8(11) . . . . ?
C61A C62A C63A C64A -0.7(10) . . . . ?
C61A C62A C63A S5A -174.4(5) . . . . ?
C78A S5A C63A C62A -127.0(6) . . . . ?
C78A S5A C63A C64A 59.4(6) . . . . ?
C62A C63A C64A C65A -0.4(10) . . . . ?
S5A C63A C64A C65A 173.4(5) . . . . ?
C61A C60A C65A C64A 2.6(10) . . . . ?
N10A C60A C65A C64A -175.5(6) . . . . ?
C63A C64A C65A C60A -0.6(10) . . . . ?
C11A S1A C66A C80A -108.4(5) . . . . ?
C11A S1A C66A C67A 85.8(5) . . . . ?
C80A C66A C67A C81A 9.6(8) . . . . ?
S1A C66A C67A C81A 175.1(4) . . . . ?
C80A C66A C67A C68A -154.8(6) . . . . ?
S1A C66A C67A C68A 10.6(9) . . . . ?
C81A C67A C68A C69A -9.6(8) . . . . ?
C66A C67A C68A C69A 154.7(6) . . . . ?
C67A C68A C69A C70A 0.3(9) . . . . ?
C67A C68A C69A S2A -166.8(5) . . . . ?
C24A S2A C69A C68A -105.4(5) . . . . ?
C24A S2A C69A C70A 87.4(5) . . . . ?
C68A C69A C70A C82A 9.7(8) . . . . ?
S2A C69A C70A C82A 176.5(4) . . . . ?
C68A C69A C70A C71A -154.1(6) . . . . ?
S2A C69A C70A C71A 12.7(8) . . . . ?
C82A C70A C71A C72A -9.3(7) . . . . ?
C69A C70A C71A C72A 154.4(6) . . . . ?
C70A C71A C72A C73A 0.4(8) . . . . ?
C70A C71A C72A S3A -166.0(4) . . . . ?
C37A S3A C72A C71A -104.0(5) . . . . ?
C37A S3A C72A C73A 89.3(5) . . . . ?
C71A C72A C73A C83A 8.3(8) . . . . ?
S3A C72A C73A C83A 174.3(4) . . . . ?
C71A C72A C73A C74A -154.4(6) . . . . ?
S3A C72A C73A C74A 11.6(8) . . . . ?
C83A C73A C74A C75A -7.4(8) . . . . ?
C72A C73A C74A C75A 155.2(6) . . . . ?
C73A C74A C75A C76A -1.9(9) . . . . ?
C73A C74A C75A S4A -166.9(4) . . . . ?
C50A S4A C75A C74A -106.7(5) . . . . ?
C50A S4A C75A C76A 88.4(6) . . . . ?
C74A C75A C76A C84A 10.9(8) . . . . ?
S4A C75A C76A C84A 175.7(4) . . . . ?
C74A C75A C76A C77A -153.7(6) . . . . ?
S4A C75A C76A C77A 11.2(9) . . . . ?
C84A C76A C77A C78A -8.9(9) . . . . ?
C75A C76A C77A C78A 155.7(6) . . . . ?
C76A C77A C78A C79A 0.1(10) . . . . ?
C76A C77A C78A S5A -168.9(5) . . . . ?
C63A S5A C78A C77A -107.8(6) . . . . ?
C63A S5A C78A C79A 83.1(6) . . . . ?
C77A C78A C79A C85A 9.0(9) . . . . ?
S5A C78A C79A C85A 177.6(4) . . . . ?
C77A C78A C79A C80A -153.6(6) . . . . ?
S5A C78A C79A C80A 15.0(9) . . . . ?
C67A C66A C80A C79A -0.4(9) . . . . ?
S1A C66A C80A C79A -166.3(4) . . . . ?
C85A C79A C80A C66A -8.6(8) . . . . ?
C78A C79A C80A C66A 153.9(6) . . . . ?
C68A C67A C81A C85A 156.0(5) . . . . ?
C66A C67A C81A C85A -10.6(8) . . . . ?
C68A C67A C81A C82A 8.6(7) . . . . ?
C66A C67A C81A C82A -158.0(5) . . . . ?
C69A C70A C82A C83A -156.8(5) . . . . ?
C71A C70A C82A C83A 9.2(7) . . . . ?
C69A C70A C82A C81A -10.8(8) . . . . ?
C71A C70A C82A C81A 155.1(5) . . . . ?
C67A C81A C82A C70A 1.7(8) . . . . ?
C85A C81A C82A C70A -150.6(5) . . . . ?
C67A C81A C82A C83A 151.6(5) . . . . ?
C85A C81A C82A C83A -0.7(6) . . . . ?
C72A C73A C83A C84A -157.6(5) . . . . ?
C74A C73A C83A C84A 7.4(7) . . . . ?
C72A C73A C83A C82A -8.7(7) . . . . ?
C74A C73A C83A C82A 156.3(5) . . . . ?
C70A C82A C83A C73A -0.2(8) . . . . ?
C81A C82A C83A C73A -151.2(5) . . . . ?
C70A C82A C83A C84A 151.9(5) . . . . ?
C81A C82A C83A C84A 0.9(6) . . . . ?
C77A C76A C84A C83A 155.5(5) . . . . ?
C75A C76A C84A C83A -11.1(8) . . . . ?
C77A C76A C84A C85A 8.4(8) . . . . ?
C75A C76A C84A C85A -158.2(5) . . . . ?
C73A C83A C84A C76A 1.9(8) . . . . ?
C82A C83A C84A C76A -151.5(5) . . . . ?
C73A C83A C84A C85A 152.6(5) . . . . ?
C82A C83A C84A C85A -0.8(6) . . . . ?
C78A C79A C85A C81A -157.2(5) . . . . ?
C80A C79A C85A C81A 7.9(7) . . . . ?
C78A C79A C85A C84A -9.6(8) . . . . ?
C80A C79A C85A C84A 155.5(5) . . . . ?
C67A C81A C85A C79A 1.7(8) . . . . ?
C82A C81A C85A C79A 152.4(5) . . . . ?
C67A C81A C85A C84A -150.4(5) . . . . ?
C82A C81A C85A C84A 0.3(6) . . . . ?
C76A C84A C85A C79A 0.8(8) . . . . ?
C83A C84A C85A C79A -150.8(5) . . . . ?
C76A C84A C85A C81A 151.9(5) . . . . ?
C83A C84A C85A C81A 0.3(6) . . . . ?
C6B N1B C2B C3B 1.4(11) . . . . ?
Cu1 N1B C2B C3B -173.0(7) . . . . ?
C6B N1B C2B C1B -178.7(8) . . . . ?
Cu1 N1B C2B C1B 6.9(11) . . . . ?
N1B C2B C3B C4B -0.7(12) . . . . ?
C1B C2B C3B C4B 179.4(9) . . . . ?
C2B C3B C4B C5B -0.5(12) . . . . ?
C3B C4B C5B C6B 0.9(11) . . . . ?
C2B N1B C6B C5B -1.0(11) . . . . ?
Cu1 N1B C6B C5B 174.2(6) . . . . ?
C2B N1B C6B C7B 178.7(7) . . . . ?
Cu1 N1B C6B C7B -6.1(7) . . . . ?
C4B C5B C6B N1B -0.2(10) . . . . ?
C4B C5B C6B C7B -179.9(6) . . . . ?
C8B N2B C7B C6B 176.5(5) . . . . ?
Cu1 N2B C7B C6B 3.8(7) . . . . ?
N1B C6B C7B N2B 1.6(8) . . . . ?
C5B C6B C7B N2B -178.7(6) . . . . ?
C7B N2B C8B C13B 125.2(6) . . . . ?
Cu1 N2B C8B C13B -63.1(7) . . . . ?
C7B N2B C8B C9B -57.4(8) . . . . ?
Cu1 N2B C8B C9B 114.3(6) . . . . ?
C13B C8B C9B C10B 2.0(10) . . . . ?
N2B C8B C9B C10B -175.4(6) . . . . ?
C8B C9B C10B C11B 1.7(10) . . . . ?
C9B C10B C11B C12B -4.4(10) . . . . ?
C9B C10B C11B S1B 178.4(5) . . . . ?
C66B S1B C11B C12B 153.7(5) . . . . ?
C66B S1B C11B C10B -29.0(6) . . . . ?
C10B C11B C12B C13B 3.5(10) . . . . ?
S1B C11B C12B C13B -179.1(5) . . . . ?
C11B C12B C13B C8B 0.2(10) . . . . ?
C9B C8B C13B C12B -3.0(10) . . . . ?
N2B C8B C13B C12B 174.4(6) . . . . ?
C19B N3B C15B C16B 0.2(12) . . . . ?
Cu5 N3B C15B C16B 177.8(6) . . . . ?
C19B N3B C15B C14B -179.4(8) . . . . ?
Cu5 N3B C15B C14B -1.8(11) . . . . ?
N3B C15B C16B C17B 0.8(14) . . . . ?
C14B C15B C16B C17B -179.6(9) . . . . ?
C15B C16B C17B C18B 0.7(14) . . . . ?
C16B C17B C18B C19B -2.9(13) . . . . ?
C15B N3B C19B C18B -2.6(11) . . . . ?
Cu5 N3B C19B C18B 179.4(6) . . . . ?
C15B N3B C19B C20B 178.2(7) . . . . ?
Cu5 N3B C19B C20B 0.2(8) . . . . ?
C17B C18B C19B N3B 4.0(12) . . . . ?
C17B C18B C19B C20B -176.9(8) . . . . ?
C21B N4B C20B C19B 177.9(6) . . . . ?
Cu5 N4B C20B C19B 3.8(8) . . . . ?
N3B C19B C20B N4B -2.7(10) . . . . ?
C18B C19B C20B N4B 178.2(7) . . . . ?
C20B N4B C21B C22B -61.8(9) . . . . ?
Cu5 N4B C21B C22B 111.6(6) . . . . ?
C20B N4B C21B C26B 120.5(7) . . . . ?
Cu5 N4B C21B C26B -66.1(8) . . . . ?
C26B C21B C22B C23B 0.4(11) . . . . ?
N4B C21B C22B C23B -177.2(6) . . . . ?
C21B C22B C23B C24B 1.7(10) . . . . ?
C22B C23B C24B C25B -3.6(10) . . . . ?
C22B C23B C24B S2B 177.7(5) . . . . ?
C69B S2B C24B C25B 151.9(5) . . . . ?
C69B S2B C24B C23B -29.4(7) . . . . ?
C23B C24B C25B C26B 3.4(10) . . . . ?
S2B C24B C25B C26B -177.8(5) . . . . ?
C24B C25B C26B C21B -1.3(10) . . . . ?
C22B C21B C26B C25B -0.6(11) . . . . ?
N4B C21B C26B C25B 177.1(6) . . . . ?
C32B N5B C28B C29B 4.7(12) . . . . ?
Cu4 N5B C28B C29B -171.9(8) . . . . ?
C32B N5B C28B C27B -178.6(9) . . . . ?
Cu4 N5B C28B C27B 4.8(12) . . . . ?
N5B C28B C29B C30B -7.3(15) . . . . ?
C27B C28B C29B C30B 176.2(10) . . . . ?
C28B C29B C30B C31B 8.1(14) . . . . ?
C29B C30B C31B C32B -6.4(12) . . . . ?
C28B N5B C32B C31B -3.3(11) . . . . ?
Cu4 N5B C32B C31B 173.8(6) . . . . ?
C28B N5B C32B C33B 179.9(7) . . . . ?
Cu4 N5B C32B C33B -3.0(8) . . . . ?
C30B C31B C32B N5B 4.1(12) . . . . ?
C30B C31B C32B C33B -179.3(7) . . . . ?
C34B N6B C33B C32B 176.8(6) . . . . ?
Cu4 N6B C33B C32B 4.4(8) . . . . ?
N5B C32B C33B N6B -1.0(10) . . . . ?
C31B C32B C33B N6B -177.9(7) . . . . ?
C33B N6B C34B C35B -57.6(9) . . . . ?
Cu4 N6B C34B C35B 113.6(6) . . . . ?
C33B N6B C34B C39B 128.6(7) . . . . ?
Cu4 N6B C34B C39B -60.2(8) . . . . ?
C39B C34B C35B C36B -3.2(10) . . . . ?
N6B C34B C35B C36B -176.9(6) . . . . ?
C34B C35B C36B C37B 0.0(10) . . . . ?
C35B C36B C37B C38B 0.6(10) . . . . ?
C35B C36B C37B S3B -179.6(5) . . . . ?
C72B S3B C37B C38B 150.9(5) . . . . ?
C72B S3B C37B C36B -28.9(6) . . . . ?
C36B C37B C38B C39B 2.1(10) . . . . ?
S3B C37B C38B C39B -177.7(5) . . . . ?
C35B C34B C39B C38B 5.8(10) . . . . ?
N6B C34B C39B C38B 179.5(6) . . . . ?
C37B C38B C39B C34B -5.2(10) . . . . ?
C45B N7B C41B C42B -2.7(11) . . . . ?
Cu3 N7B C41B C42B 180.0(6) . . . . ?
C45B N7B C41B C40B 175.2(8) . . . . ?
Cu3 N7B C41B C40B -2.2(11) . . . . ?
N7B C41B C42B C43B 5.8(14) . . . . ?
C40B C41B C42B C43B -171.9(10) . . . . ?
C41B C42B C43B C44B -5.6(14) . . . . ?
C42B C43B C44B C45B 2.7(13) . . . . ?
C41B N7B C45B C44B -0.3(11) . . . . ?
Cu3 N7B C45B C44B 177.5(6) . . . . ?
C41B N7B C45B C46B 177.4(6) . . . . ?
Cu3 N7B C45B C46B -4.9(7) . . . . ?
C43B C44B C45B N7B 0.3(12) . . . . ?
C43B C44B C45B C46B -177.2(7) . . . . ?
C47B N8B C46B C45B 179.7(5) . . . . ?
Cu3 N8B C46B C45B 3.0(7) . . . . ?
N7B C45B C46B N8B 1.2(9) . . . . ?
C44B C45B C46B N8B 178.9(6) . . . . ?
C46B N8B C47B C52B -62.4(8) . . . . ?
Cu3 N8B C47B C52B 113.8(6) . . . . ?
C46B N8B C47B C48B 119.8(7) . . . . ?
Cu3 N8B C47B C48B -64.0(7) . . . . ?
C52B C47B C48B C49B -0.4(10) . . . . ?
N8B C47B C48B C49B 177.5(6) . . . . ?
C47B C48B C49B C50B -1.1(10) . . . . ?
C48B C49B C50B C51B 3.1(9) . . . . ?
C48B C49B C50B S4B 179.4(5) . . . . ?
C75B S4B C50B C49B 152.2(5) . . . . ?
C75B S4B C50B C51B -31.8(6) . . . . ?
C49B C50B C51B C52B -3.6(10) . . . . ?
S4B C50B C51B C52B -179.5(5) . . . . ?
C48B C47B C52B C51B -0.2(10) . . . . ?
N8B C47B C52B C51B -178.0(6) . . . . ?
C50B C51B C52B C47B 2.2(10) . . . . ?
C58B N9B C54B C55B 2.1(15) . . . . ?
Cu2 N9B C54B C55B -174.1(8) . . . . ?
C58B N9B C54B C53B 174.1(10) . . . . ?
Cu2 N9B C54B C53B -2.0(15) . . . . ?
N9B C54B C55B C56B -4.6(18) . . . . ?
C53B C54B C55B C56B -176.0(12) . . . . ?
C54B C55B C56B C57B 3.9(18) . . . . ?
C55B C56B C57B C58B -0.9(16) . . . . ?
C54B N9B C58B C57B 1.0(14) . . . . ?
Cu2 N9B C58B C57B 177.7(8) . . . . ?
C54B N9B C58B C59B 179.8(9) . . . . ?
Cu2 N9B C58B C59B -3.5(9) . . . . ?
C56B C57B C58B N9B -1.6(15) . . . . ?
C56B C57B C58B C59B 179.7(9) . . . . ?
C60B N10B C59B C58B 172.4(6) . . . . ?
Cu2 N10B C59B C58B 2.5(8) . . . . ?
N9B C58B C59B N10B 0.7(11) . . . . ?
C57B C58B C59B N10B 179.5(8) . . . . ?
C59B N10B C60B C65B 126.0(7) . . . . ?
Cu2 N10B C60B C65B -65.7(8) . . . . ?
C59B N10B C60B C61B -56.5(9) . . . . ?
Cu2 N10B C60B C61B 111.8(6) . . . . ?
C65B C60B C61B C62B 0.2(10) . . . . ?
N10B C60B C61B C62B -177.2(6) . . . . ?
C60B C61B C62B C63B 0.4(10) . . . . ?
C61B C62B C63B C64B -1.8(9) . . . . ?
C61B C62B C63B S5B 179.4(5) . . . . ?
C78B S5B C63B C62B -29.0(6) . . . . ?
C78B S5B C63B C64B 152.2(5) . . . . ?
C62B C63B C64B C65B 2.7(10) . . . . ?
S5B C63B C64B C65B -178.5(5) . . . . ?
C61B C60B C65B C64B 0.7(10) . . . . ?
N10B C60B C65B C64B 178.2(6) . . . . ?
C63B C64B C65B C60B -2.1(10) . . . . ?
C11B S1B C66B C80B -110.7(5) . . . . ?
C11B S1B C66B C67B 81.2(5) . . . . ?
C80B C66B C67B C81B 9.5(7) . . . . ?
S1B C66B C67B C81B 177.1(4) . . . . ?
C80B C66B C67B C68B -155.5(5) . . . . ?
S1B C66B C67B C68B 12.1(7) . . . . ?
C81B C67B C68B C69B -10.0(7) . . . . ?
C66B C67B C68B C69B 154.8(5) . . . . ?
C67B C68B C69B C70B 0.9(8) . . . . ?
C67B C68B C69B S2B -167.3(4) . . . . ?
C24B S2B C69B C68B -111.9(4) . . . . ?
C24B S2B C69B C70B 79.7(5) . . . . ?
C68B C69B C70B C82B 9.5(7) . . . . ?
S2B C69B C70B C82B 177.4(4) . . . . ?
C68B C69B C70B C71B -156.2(5) . . . . ?
S2B C69B C70B C71B 11.8(8) . . . . ?
C82B C70B C71B C72B -9.6(7) . . . . ?
C69B C70B C71B C72B 155.9(6) . . . . ?
C70B C71B C72B C73B -0.7(8) . . . . ?
C70B C71B C72B S3B -166.9(4) . . . . ?
C37B S3B C72B C71B -110.1(5) . . . . ?
C37B S3B C72B C73B 83.4(5) . . . . ?
C71B C72B C73B C83B 10.6(8) . . . . ?
S3B C72B C73B C83B 176.5(4) . . . . ?
C71B C72B C73B C74B -155.8(6) . . . . ?
S3B C72B C73B C74B 10.0(8) . . . . ?
C83B C73B C74B C75B -11.1(7) . . . . ?
C72B C73B C74B C75B 155.4(6) . . . . ?
C73B C74B C75B C76B 1.3(8) . . . . ?
C73B C74B C75B S4B -167.6(4) . . . . ?
C50B S4B C75B C74B -109.5(5) . . . . ?
C50B S4B C75B C76B 81.3(5) . . . . ?
C74B C75B C76B C84B 9.2(7) . . . . ?
S4B C75B C76B C84B 177.9(4) . . . . ?
C74B C75B C76B C77B -156.4(6) . . . . ?
S4B C75B C76B C77B 12.3(8) . . . . ?
C84B C76B C77B C78B -10.5(8) . . . . ?
C75B C76B C77B C78B 155.1(6) . . . . ?
C76B C77B C78B C79B 0.2(8) . . . . ?
C76B C77B C78B S5B -166.9(4) . . . . ?
C63B S5B C78B C77B -110.9(5) . . . . ?
C63B S5B C78B C79B 81.7(5) . . . . ?
C77B C78B C79B C85B 10.3(8) . . . . ?
S5B C78B C79B C85B 177.4(4) . . . . ?
C77B C78B C79B C80B -156.4(6) . . . . ?
S5B C78B C79B C80B 10.7(8) . . . . ?
C67B C66B C80B C79B 0.5(8) . . . . ?
S1B C66B C80B C79B -167.1(4) . . . . ?
C85B C79B C80B C66B -11.0(7) . . . . ?
C78B C79B C80B C66B 155.8(6) . . . . ?
C68B C67B C81B C82B 9.0(7) . . . . ?
C66B C67B C81B C82B -158.2(5) . . . . ?
C68B C67B C81B C85B 158.2(5) . . . . ?
C66B C67B C81B C85B -9.1(7) . . . . ?
C69B C70B C82B C81B -10.8(7) . . . . ?
C71B C70B C82B C81B 156.9(5) . . . . ?
C69B C70B C82B C83B -157.5(5) . . . . ?
C71B C70B C82B C83B 10.2(7) . . . . ?
C67B C81B C82B C70B 1.5(8) . . . . ?
C85B C81B C82B C70B -151.5(5) . . . . ?
C67B C81B C82B C83B 152.5(5) . . . . ?
C85B C81B C82B C83B -0.5(5) . . . . ?
C72B C73B C83B C84B -157.5(5) . . . . ?
C74B C73B C83B C84B 10.8(7) . . . . ?
C72B C73B C83B C82B -10.1(7) . . . . ?
C74B C73B C83B C82B 158.1(5) . . . . ?
C70B C82B C83B C73B -0.3(8) . . . . ?
C81B C82B C83B C73B -151.5(5) . . . . ?
C70B C82B C83B C84B 151.2(5) . . . . ?
C81B C82B C83B C84B 0.0(5) . . . . ?
C77B C76B C84B C83B 157.9(5) . . . . ?
C75B C76B C84B C83B -9.9(7) . . . . ?
C77B C76B C84B C85B 10.1(7) . . . . ?
C75B C76B C84B C85B -157.7(5) . . . . ?
C73B C83B C84B C76B -0.1(8) . . . . ?
C82B C83B C84B C76B -151.2(5) . . . . ?
C73B C83B C84B C85B 151.6(5) . . . . ?
C82B C83B C84B C85B 0.5(5) . . . . ?
C80B C79B C85B C81B 11.5(7) . . . . ?
C78B C79B C85B C81B -157.3(5) . . . . ?
C80B C79B C85B C84B 158.0(5) . . . . ?
C78B C79B C85B C84B -10.8(7) . . . . ?
C67B C81B C85B C79B -1.5(8) . . . . ?
C82B C81B C85B C79B 151.5(5) . . . . ?
C67B C81B C85B C84B -152.2(5) . . . . ?
C82B C81B C85B C84B 0.8(6) . . . . ?
C76B C84B C85B C79B 0.6(8) . . . . ?
C83B C84B C85B C79B -151.5(5) . . . . ?
C76B C84B C85B C81B 151.2(5) . . . . ?
C83B C84B C85B C81B -0.8(6) . . . . ?
C315 C301 C302 C303 -0.6(14) . . . . ?
C301 C302 C303 C317 11.6(12) . . . . ?
C301 C302 C303 C304 -153.3(9) . . . . ?
C317 C303 C304 C305 -7.3(12) . . . . ?
C302 C303 C304 C305 157.9(9) . . . . ?
C303 C304 C305 C306 -3.0(14) . . . . ?
C304 C305 C306 C307 -155.2(10) . . . . ?
C304 C305 C306 C318 9.8(11) . . . . ?
C318 C306 C307 C308 -8.7(11) . . . . ?
C305 C306 C307 C308 155.8(8) . . . . ?
C306 C307 C308 C309 -3.0(12) . . . . ?
C307 C308 C309 C319 11.8(10) . . . . ?
C307 C308 C309 C310 -152.1(9) . . . . ?
C319 C309 C310 C311 -9.9(10) . . . . ?
C308 C309 C310 C311 154.3(9) . . . . ?
C309 C310 C311 C312 0.9(12) . . . . ?
C310 C311 C312 C320 9.3(9) . . . . ?
C310 C311 C312 C313 -154.4(9) . . . . ?
C320 C312 C313 C314 -7.9(10) . . . . ?
C311 C312 C313 C314 156.0(8) . . . . ?
C312 C313 C314 C315 -2.0(12) . . . . ?
C302 C301 C315 C316 -9.9(12) . . . . ?
C302 C301 C315 C314 154.5(10) . . . . ?
C313 C314 C315 C301 -154.0(9) . . . . ?
C313 C314 C315 C316 9.8(10) . . . . ?
C301 C315 C316 C317 10.4(10) . . . . ?
C314 C315 C316 C317 -156.5(7) . . . . ?
C301 C315 C316 C320 159.7(6) . . . . ?
C314 C315 C316 C320 -7.2(9) . . . . ?
C304 C303 C317 C318 11.1(10) . . . . ?
C302 C303 C317 C318 -156.1(7) . . . . ?
C304 C303 C317 C316 156.2(7) . . . . ?
C302 C303 C317 C316 -10.9(9) . . . . ?
C315 C316 C317 C318 151.2(6) . . . . ?
C320 C316 C317 C318 -0.8(6) . . . . ?
C315 C316 C317 C303 -0.1(10) . . . . ?
C320 C316 C317 C303 -152.1(6) . . . . ?
C303 C317 C318 C319 149.4(7) . . . . ?
C316 C317 C318 C319 1.1(6) . . . . ?
C303 C317 C318 C306 -4.0(10) . . . . ?
C316 C317 C318 C306 -152.3(5) . . . . ?
C307 C306 C318 C317 161.2(7) . . . . ?
C305 C306 C318 C317 -6.3(8) . . . . ?
C307 C306 C318 C319 11.7(10) . . . . ?
C305 C306 C318 C319 -155.9(6) . . . . ?
C317 C318 C319 C320 -1.0(6) . . . . ?
C306 C318 C319 C320 151.7(6) . . . . ?
C317 C318 C319 C309 -155.3(5) . . . . ?
C306 C318 C319 C309 -2.7(9) . . . . ?
C310 C309 C319 C320 9.2(9) . . . . ?
C308 C309 C319 C320 -158.2(6) . . . . ?
C310 C309 C319 C318 158.9(6) . . . . ?
C308 C309 C319 C318 -8.6(8) . . . . ?
C318 C319 C320 C312 -152.0(5) . . . . ?
C309 C319 C320 C312 0.5(9) . . . . ?
C318 C319 C320 C316 0.5(6) . . . . ?
C309 C319 C320 C316 153.0(6) . . . . ?
C313 C312 C320 C319 157.6(6) . . . . ?
C311 C312 C320 C319 -9.7(8) . . . . ?
C313 C312 C320 C316 10.8(9) . . . . ?
C311 C312 C320 C316 -156.4(6) . . . . ?
C317 C316 C320 C319 0.2(6) . . . . ?
C315 C316 C320 C319 -153.9(6) . . . . ?
C317 C316 C320 C312 150.6(6) . . . . ?
C315 C316 C320 C312 -3.5(9) . . . . ?
C52S O1S C51S C50S 178.7(17) . . . . ?
C51S O1S C52S C53S 171.0(18) . . . . ?
C50T C51T O1T C52T -176(5) . . . . ?
C53T C52T O1T C51T -144(5) . . . . ?
C60S O3S C59S C58S -164.7(15) . . . . ?
C59S O3S C60S C61S -161.4(18) . . . . ?
C64S O4S C62S C63S -169(2) . . . . ?
C62S O4S C64S C65S -119(3) . . . . ?
C63T C62T O4T C64T 178(2) . . . . ?
C65T C64T O4T C62T 180(2) . . . . ?
N3C Cu2' N4C C20C -5(2) . . . . ?
N10D Cu2' N4C C20C 119.5(18) . . . . ?
N9D Cu2' N4C C20C -138.4(18) . . . . ?
N3C Cu2' N4C C21C -175(2) . . . . ?
N10D Cu2' N4C C21C -51(3) . . . . ?
N9D Cu2' N4C C21C 52(3) . . . . ?
N7D Cu3' N6C C33C -132.7(16) . . . . ?
N8D Cu3' N6C C33C 109.7(16) . . . . ?
N5C Cu3' N6C C33C 0.1(18) . . . . ?
N7D Cu3' N6C C34C 53(2) . . . . ?
N8D Cu3' N6C C34C -64.5(18) . . . . ?
N5C Cu3' N6C C34C -174.1(16) . . . . ?
N6D Cu4' N8C C46C 122.8(18) . . . . ?
N5D Cu4' N8C C46C -120.9(19) . . . . ?
N7C Cu4' N8C C46C 0(2) . . . . ?
N6D Cu4' N8C C47C -53(2) . . . . ?
N5D Cu4' N8C C47C 63(2) . . . . ?
N7C Cu4' N8C C47C -176.3(19) . . . . ?
C6C N1C C2C C3C 0.5(18) . . . . ?
Cu1' N1C C2C C3C -178(3) . . . . ?
C6C N1C C2C C1C -179.8(13) . . . . ?
Cu1' N1C C2C C1C 2(3) . . . . ?
N1C C2C C3C C4C -1.0(17) . . . . ?
C1C C2C C3C C4C 179.4(14) . . . . ?
C2C C3C C4C C5C -0.2(19) . . . . ?
C3C C4C C5C C6C 1.8(19) . . . . ?
C2C N1C C6C C5C 1.2(18) . . . . ?
Cu1' N1C C6C C5C -179.9(18) . . . . ?
C2C N1C C6C C7C -178(2) . . . . ?
Cu1' N1C C6C C7C 1.2(17) . . . . ?
C4C C5C C6C N1C -2.4(18) . . . . ?
C4C C5C C6C C7C 176(2) . . . . ?
C8C N2C C7C C6C 176.3(17) . . . . ?
Cu1' N2C C7C C6C 2(3) . . . . ?
N1C C6C C7C N2C -2(2) . . . . ?
C5C C6C C7C N2C 178.7(19) . . . . ?
C7C N2C C8C C13C -151(2) . . . . ?
Cu1' N2C C8C C13C 22(2) . . . . ?
C7C N2C C8C C9C 27(3) . . . . ?
Cu1' N2C C8C C9C -159.4(17) . . . . ?
C13C C8C C9C C10C 0.3(17) . . . . ?
N2C C8C C9C C10C -178.0(18) . . . . ?
C8C C9C C10C C11C 1.0(19) . . . . ?
C9C C10C C11C C12C -1.0(16) . . . . ?
C9C C10C C11C S1C -179.4(16) . . . . ?
C66C S1C C11C C12C 24.3(15) . . . . ?
C66C S1C C11C C10C -157.4(12) . . . . ?
C10C C11C C12C C13C -0.3(16) . . . . ?
S1C C11C C12C C13C 178.1(16) . . . . ?
C9C C8C C13C C12C -1.6(17) . . . . ?
N2C C8C C13C C12C 176.8(18) . . . . ?
C11C C12C C13C C8C 1.6(19) . . . . ?
C19C N3C C15C C16C 0.1(19) . . . . ?
Cu2' N3C C15C C16C -168(3) . . . . ?
C19C N3C C15C C14C -179(2) . . . . ?
Cu2' N3C C15C C14C 12(3) . . . . ?
N3C C15C C16C C17C -1.0(19) . . . . ?
C14C C15C C16C C17C 179(3) . . . . ?
C15C C16C C17C C18C 0(2) . . . . ?
C16C C17C C18C C19C 1.1(19) . . . . ?
C15C N3C C19C C18C 1.4(19) . . . . ?
Cu2' N3C C19C C18C 172.6(18) . . . . ?
C15C N3C C19C C20C -176(2) . . . . ?
Cu2' N3C C19C C20C -4.9(17) . . . . ?
C17C C18C C19C N3C -2.0(18) . . . . ?
C17C C18C C19C C20C 175(2) . . . . ?
C21C N4C C20C C19C 174.5(19) . . . . ?
Cu2' N4C C20C C19C 3(3) . . . . ?
N3C C19C C20C N4C 2(2) . . . . ?
C18C C19C C20C N4C -176.0(19) . . . . ?
C20C N4C C21C C22C -165(2) . . . . ?
Cu2' N4C C21C C22C 5(3) . . . . ?
C20C N4C C21C C26C 12(3) . . . . ?
Cu2' N4C C21C C26C -179(2) . . . . ?
C26C C21C C22C C23C -0.1(17) . . . . ?
N4C C21C C22C C23C 176(2) . . . . ?
C21C C22C C23C C24C 0.8(19) . . . . ?
C22C C23C C24C C25C -1.8(17) . . . . ?
C22C C23C C24C S2C 174.1(17) . . . . ?
C69C S2C C24C C23C 44.6(15) . . . . ?
C69C S2C C24C C25C -139.5(13) . . . . ?
C23C C24C C25C C26C 1.9(17) . . . . ?
S2C C24C C25C C26C -174.1(16) . . . . ?
C24C C25C C26C C21C -1.2(19) . . . . ?
C22C C21C C26C C25C 0.2(17) . . . . ?
N4C C21C C26C C25C -176(2) . . . . ?
C32C N5C C28C C29C 1.7(18) . . . . ?
Cu3' N5C C28C C29C -174.2(19) . . . . ?
C32C N5C C28C C27C -176(2) . . . . ?
Cu3' N5C C28C C27C 8(3) . . . . ?
N5C C28C C29C C30C -2.4(18) . . . . ?
C27C C28C C29C C30C 175(2) . . . . ?
C28C C29C C30C C31C 0.6(19) . . . . ?
C29C C30C C31C C32C 1.7(18) . . . . ?
C28C N5C C32C C31C 0.8(18) . . . . ?
Cu3' N5C C32C C31C 177.6(14) . . . . ?
C28C N5C C32C C33C -175.7(17) . . . . ?
Cu3' N5C C32C C33C 1.1(15) . . . . ?
C30C C31C C32C N5C -2.5(17) . . . . ?
C30C C31C C32C C33C 173.8(18) . . . . ?
C34C N6C C33C C32C 174.9(16) . . . . ?
Cu3' N6C C33C C32C 0(2) . . . . ?
N5C C32C C33C N6C -1(2) . . . . ?
C31C C32C C33C N6C -177.7(17) . . . . ?
C33C N6C C34C C35C -152.7(19) . . . . ?
Cu3' N6C C34C C35C 21(2) . . . . ?
C33C N6C C34C C39C 23(2) . . . . ?
Cu3' N6C C34C C39C -163.2(15) . . . . ?
C39C C34C C35C C36C -2.7(17) . . . . ?
N6C C34C C35C C36C 172.7(18) . . . . ?
C34C C35C C36C C37C 0.9(19) . . . . ?
C35C C36C C37C C38C 0.7(16) . . . . ?
C35C C36C C37C S3C -177.8(16) . . . . ?
C72C S3C C37C C36C 26.2(15) . . . . ?
C72C S3C C37C C38C -152.4(12) . . . . ?
C36C C37C C38C C39C -0.6(16) . . . . ?
S3C C37C C38C C39C 178.1(16) . . . . ?
C37C C38C C39C C34C -1.2(19) . . . . ?
C35C C34C C39C C38C 2.8(17) . . . . ?
N6C C34C C39C C38C -172.5(18) . . . . ?
C45C N7C C41C C42C 0.8(19) . . . . ?
Cu4' N7C C41C C42C 179(3) . . . . ?
C45C N7C C41C C40C -179(3) . . . . ?
Cu4' N7C C41C C40C -1(3) . . . . ?
N7C C41C C42C C43C -0.3(19) . . . . ?
C40C C41C C42C C43C 179(3) . . . . ?
C41C C42C C43C C44C -1(2) . . . . ?
C42C C43C C44C C45C 1.2(19) . . . . ?
C41C N7C C45C C44C -0.4(19) . . . . ?
Cu4' N7C C45C C44C -179.2(18) . . . . ?
C41C N7C C45C C46C 179(2) . . . . ?
Cu4' N7C C45C C46C 0.3(17) . . . . ?
C43C C44C C45C N7C -0.7(18) . . . . ?
C43C C44C C45C C46C 180(2) . . . . ?
C47C N8C C46C C45C 176.8(18) . . . . ?
Cu4' N8C C46C C45C 1(3) . . . . ?
N7C C45C C46C N8C -1(2) . . . . ?
C44C C45C C46C N8C 178.8(19) . . . . ?
C46C N8C C47C C52C -161(2) . . . . ?
Cu4' N8C C47C C52C 14(2) . . . . ?
C46C N8C C47C C48C 15(3) . . . . ?
Cu4' N8C C47C C48C -169.6(17) . . . . ?
C52C C47C C48C C49C 1.7(17) . . . . ?
N8C C47C C48C C49C -174.3(19) . . . . ?
C47C C48C C49C C50C -1.3(19) . . . . ?
C48C C49C C50C C51C 0.3(16) . . . . ?
C48C C49C C50C S4C -178.3(16) . . . . ?
C75C S4C C50C C51C 24.4(15) . . . . ?
C75C S4C C50C C49C -157.1(12) . . . . ?
C49C C50C C51C C52C 0.4(16) . . . . ?
S4C C50C C51C C52C 178.8(17) . . . . ?
C48C C47C C52C C51C -1.1(17) . . . . ?
N8C C47C C52C C51C 175.1(19) . . . . ?
C50C C51C C52C C47C 0.0(19) . . . . ?
C58C N9C C54C C55C 0.7(18) . . . . ?
Cu5' N9C C54C C55C -174(2) . . . . ?
C58C N9C C54C C53C -178(2) . . . . ?
Cu5' N9C C54C C53C 7(3) . . . . ?
N9C C54C C55C C56C -0.7(19) . . . . ?
C53C C54C C55C C56C 178(2) . . . . ?
C54C C55C C56C C57C 0(2) . . . . ?
C55C C56C C57C C58C 1.3(19) . . . . ?
C54C N9C C58C C57C 0.3(18) . . . . ?
Cu5' N9C C58C C57C 176.0(16) . . . . ?
C54C N9C C58C C59C -178.7(19) . . . . ?
Cu5' N9C C58C C59C -3.0(16) . . . . ?
C56C C57C C58C N9C -1.3(18) . . . . ?
C56C C57C C58C C59C 178(2) . . . . ?
C60C N10C C59C C58C 176.3(16) . . . . ?
Cu5' N10C C59C C58C 4(2) . . . . ?
N9C C58C C59C N10C 0(2) . . . . ?
C57C C58C C59C N10C -179.4(18) . . . . ?
C59C N10C C60C C65C -154.1(19) . . . . ?
Cu5' N10C C60C C65C 17(2) . . . . ?
C59C N10C C60C C61C 23(2) . . . . ?
Cu5' N10C C60C C61C -165.9(16) . . . . ?
C65C C60C C61C C62C -0.8(17) . . . . ?
N10C C60C C61C C62C -177.6(18) . . . . ?
C60C C61C C62C C63C 0.6(18) . . . . ?
C61C C62C C63C C64C 0.4(16) . . . . ?
C61C C62C C63C S5C -175.8(16) . . . . ?
C78C S5C C63C C64C 25.2(14) . . . . ?
C78C S5C C63C C62C -158.5(12) . . . . ?
C62C C63C C64C C65C -1.3(16) . . . . ?
S5C C63C C64C C65C 175.0(16) . . . . ?
C61C C60C C65C C64C -0.1(17) . . . . ?
N10C C60C C65C C64C 177.0(18) . . . . ?
C63C C64C C65C C60C 1.1(19) . . . . ?
C11C S1C C66C C80C -76.6(13) . . . . ?
C11C S1C C66C C67C 110.2(12) . . . . ?
C80C C66C C67C C81C 4.7(12) . . . . ?
S1C C66C C67C C81C 177.8(11) . . . . ?
C80C C66C C67C C68C -155.1(15) . . . . ?
S1C C66C C67C C68C 18.0(16) . . . . ?
C81C C67C C68C C69C -9.0(16) . . . . ?
C66C C67C C68C C69C 150.8(15) . . . . ?
C67C C68C C69C C70C 2.3(16) . . . . ?
C67C C68C C69C S2C -171.8(14) . . . . ?
C24C S2C C69C C68C -75.2(12) . . . . ?
C24C S2C C69C C70C 110.5(12) . . . . ?
C68C C69C C70C C82C 5.6(13) . . . . ?
S2C C69C C70C C82C 179.8(11) . . . . ?
C68C C69C C70C C71C -153.9(14) . . . . ?
S2C C69C C70C C71C 20.3(16) . . . . ?
C82C C70C C71C C72C -8.3(15) . . . . ?
C69C C70C C71C C72C 151.0(14) . . . . ?
C70C C71C C72C C73C 3.2(16) . . . . ?
C70C C71C C72C S3C -170.4(13) . . . . ?
C37C S3C C72C C71C -70.0(12) . . . . ?
C37C S3C C72C C73C 116.0(11) . . . . ?
C71C C72C C73C C83C 4.2(13) . . . . ?
S3C C72C C73C C83C 178.0(11) . . . . ?
C71C C72C C73C C74C -154.7(15) . . . . ?
S3C C72C C73C C74C 19.0(16) . . . . ?
C83C C73C C74C C75C -7.5(16) . . . . ?
C72C C73C C74C C75C 151.5(15) . . . . ?
C73C C74C C75C C76C 0.5(16) . . . . ?
C73C C74C C75C S4C -173.3(14) . . . . ?
C50C S4C C75C C74C -72.2(13) . . . . ?
C50C S4C C75C C76C 113.8(12) . . . . ?
C74C C75C C76C C84C 6.8(13) . . . . ?
S4C C75C C76C C84C -179.2(11) . . . . ?
C74C C75C C76C C77C -154.3(15) . . . . ?
S4C C75C C76C C77C 19.7(16) . . . . ?
C84C C76C C77C C78C -8.7(16) . . . . ?
C75C C76C C77C C78C 152.3(15) . . . . ?
C76C C77C C78C C79C 2.0(17) . . . . ?
C76C C77C C78C S5C -170.3(14) . . . . ?
C63C S5C C78C C77C -76.6(13) . . . . ?
C63C S5C C78C C79C 110.5(11) . . . . ?
C77C C78C C79C C85C 5.9(13) . . . . ?
S5C C78C C79C C85C 178.6(11) . . . . ?
C77C C78C C79C C80C -153.5(15) . . . . ?
S5C C78C C79C C80C 19.3(16) . . . . ?
C67C C66C C80C C79C 2.1(16) . . . . ?
S1C C66C C80C C79C -170.9(14) . . . . ?
C85C C79C C80C C66C -7.5(16) . . . . ?
C78C C79C C80C C66C 152.0(15) . . . . ?
C68C C67C C81C C85C 156.7(13) . . . . ?
C66C C67C C81C C85C -6.1(13) . . . . ?
C68C C67C C81C C82C 7.9(13) . . . . ?
C66C C67C C81C C82C -154.9(12) . . . . ?
C69C C70C C82C C83C -155.9(12) . . . . ?
C71C C70C C82C C83C 6.2(13) . . . . ?
C69C C70C C82C C81C -6.7(13) . . . . ?
C71C C70C C82C C81C 155.4(13) . . . . ?
C67C C81C C82C C70C -0.1(14) . . . . ?
C85C C81C C82C C70C -153.5(12) . . . . ?
C67C C81C C82C C83C 152.7(12) . . . . ?
C85C C81C C82C C83C -0.6(11) . . . . ?
C72C C73C C83C C84C -154.8(12) . . . . ?
C74C C73C C83C C84C 7.3(13) . . . . ?
C72C C73C C83C C82C -6.5(13) . . . . ?
C74C C73C C83C C82C 155.6(13) . . . . ?
C70C C82C C83C C73C 1.3(14) . . . . ?
C81C C82C C83C C73C -151.9(12) . . . . ?
C70C C82C C83C C84C 153.6(12) . . . . ?
C81C C82C C83C C84C 0.4(11) . . . . ?
C77C C76C C84C C83C 156.5(13) . . . . ?
C75C C76C C84C C83C -7.2(13) . . . . ?
C77C C76C C84C C85C 7.7(13) . . . . ?
C75C C76C C84C C85C -156.0(12) . . . . ?
C73C C83C C84C C76C 0.1(14) . . . . ?
C82C C83C C84C C76C -152.6(12) . . . . ?
C73C C83C C84C C85C 152.5(12) . . . . ?
C82C C83C C84C C85C -0.1(11) . . . . ?
C78C C79C C85C C81C -156.0(12) . . . . ?
C80C C79C C85C C81C 6.1(13) . . . . ?
C78C C79C C85C C84C -6.9(13) . . . . ?
C80C C79C C85C C84C 155.2(13) . . . . ?
C67C C81C C85C C79C 0.6(14) . . . . ?
C82C C81C C85C C79C 153.4(11) . . . . ?
C67C C81C C85C C84C -152.2(12) . . . . ?
C82C C81C C85C C84C 0.6(11) . . . . ?
C76C C84C C85C C79C 0.1(14) . . . . ?
C83C C84C C85C C79C -153.0(11) . . . . ?
C76C C84C C85C C81C 152.7(12) . . . . ?
C83C C84C C85C C81C -0.3(11) . . . . ?
C6D N1D C2D C3D -0.8(19) . . . . ?
Cu1' N1D C2D C3D -168(3) . . . . ?
C6D N1D C2D C1D 177(3) . . . . ?
Cu1' N1D C2D C1D 10(3) . . . . ?
N1D C2D C3D C4D 0.6(19) . . . . ?
C1D C2D C3D C4D -177(3) . . . . ?
C2D C3D C4D C5D -0.3(19) . . . . ?
C3D C4D C5D C6D 0.3(19) . . . . ?
C2D N1D C6D C5D 0.7(19) . . . . ?
Cu1' N1D C6D C5D 170.4(18) . . . . ?
C2D N1D C6D C7D -177(2) . . . . ?
Cu1' N1D C6D C7D -7.7(18) . . . . ?
C4D C5D C6D N1D -0.5(18) . . . . ?
C4D C5D C6D C7D 177(2) . . . . ?
C8D N2D C7D C6D 176.8(14) . . . . ?
Cu1' N2D C7D C6D 4(2) . . . . ?
N1D C6D C7D N2D 2(2) . . . . ?
C5D C6D C7D N2D -175.7(17) . . . . ?
C7D N2D C8D C13D 85(2) . . . . ?
Cu1' N2D C8D C13D -103.5(16) . . . . ?
C7D N2D C8D C9D -95(2) . . . . ?
Cu1' N2D C8D C9D 76.2(18) . . . . ?
C13D C8D C9D C10D -1.5(16) . . . . ?
N2D C8D C9D C10D 178.7(16) . . . . ?
C8D C9D C10D C11D 0.3(18) . . . . ?
C9D C10D C11D C12D 0.3(16) . . . . ?
C9D C10D C11D S1D 176.4(14) . . . . ?
C66D S1D C11D C12D -157.2(12) . . . . ?
C66D S1D C11D C10D 26.8(14) . . . . ?
C10D C11D C12D C13D 0.3(16) . . . . ?
S1D C11D C12D C13D -175.8(15) . . . . ?
C11D C12D C13D C8D -1.5(19) . . . . ?
C9D C8D C13D C12D 2.2(17) . . . . ?
N2D C8D C13D C12D -178.1(16) . . . . ?
C19D N3D C15D C16D -1.8(17) . . . . ?
Cu5' N3D C15D C16D -177.0(19) . . . . ?
C19D N3D C15D C14D 178.2(12) . . . . ?
Cu5' N3D C15D C14D 3(2) . . . . ?
N3D C15D C16D C17D 1.5(16) . . . . ?
C14D C15D C16D C17D -178.5(13) . . . . ?
C15D C16D C17D C18D -1.3(18) . . . . ?
C16D C17D C18D C19D 1.5(18) . . . . ?
C15D N3D C19D C18D 2.0(17) . . . . ?
Cu5' N3D C19D C18D 177.9(15) . . . . ?
C15D N3D C19D C20D -175.2(18) . . . . ?
Cu5' N3D C19D C20D 0.7(15) . . . . ?
C17D C18D C19D N3D -1.9(17) . . . . ?
C17D C18D C19D C20D 175.0(19) . . . . ?
C21D N4D C20D C19D 177.3(14) . . . . ?
Cu5' N4D C20D C19D -1(2) . . . . ?
N3D C19D C20D N4D 0(2) . . . . ?
C18D C19D C20D N4D -176.9(17) . . . . ?
C20D N4D C21D C22D -101(2) . . . . ?
Cu5' N4D C21D C22D 77.5(17) . . . . ?
C20D N4D C21D C26D 82(2) . . . . ?
Cu5' N4D C21D C26D -100.1(16) . . . . ?
C26D C21D C22D C23D -1.0(17) . . . . ?
N4D C21D C22D C23D -178.5(16) . . . . ?
C21D C22D C23D C24D 1.1(18) . . . . ?
C22D C23D C24D C25D -0.5(16) . . . . ?
C22D C23D C24D S2D 179.7(15) . . . . ?
C69D S2D C24D C25D -159.0(12) . . . . ?
C69D S2D C24D C23D 20.8(14) . . . . ?
C23D C24D C25D C26D -0.2(16) . . . . ?
S2D C24D C25D C26D 179.6(15) . . . . ?
C24D C25D C26D C21D 0.3(19) . . . . ?
C22D C21D C26D C25D 0.2(17) . . . . ?
N4D C21D C26D C25D 177.8(17) . . . . ?
C32D N5D C28D C29D -4.4(19) . . . . ?
Cu4' N5D C28D C29D -177(2) . . . . ?
C32D N5D C28D C27D 170(3) . . . . ?
Cu4' N5D C28D C27D -3(3) . . . . ?
N5D C28D C29D C30D 4.3(19) . . . . ?
C27D C28D C29D C30D -169(3) . . . . ?
C28D C29D C30D C31D -1(2) . . . . ?
C29D C30D C31D C32D -2.0(19) . . . . ?
C28D N5D C32D C31D 1.2(19) . . . . ?
Cu4' N5D C32D C31D 174.6(18) . . . . ?
C28D N5D C32D C33D -179(2) . . . . ?
Cu4' N5D C32D C33D -6.1(18) . . . . ?
C30D C31D C32D N5D 2.0(18) . . . . ?
C30D C31D C32D C33D -177(2) . . . . ?
C34D N6D C33D C32D -178.9(15) . . . . ?
Cu4' N6D C33D C32D 6(2) . . . . ?
N5D C32D C33D N6D 0(2) . . . . ?
C31D C32D C33D N6D 179.3(18) . . . . ?
C33D N6D C34D C35D -112(2) . . . . ?
Cu4' N6D C34D C35D 62.5(19) . . . . ?
C33D N6D C34D C39D 68(2) . . . . ?
Cu4' N6D C34D C39D -117.4(16) . . . . ?
C39D C34D C35D C36D 3.1(17) . . . . ?
N6D C34D C35D C36D -176.8(16) . . . . ?
C34D C35D C36D C37D -1.0(18) . . . . ?
C35D C36D C37D C38D -2.6(16) . . . . ?
C35D C36D C37D S3D 175.3(15) . . . . ?
C72D S3D C37D C38D -146.1(12) . . . . ?
C72D S3D C37D C36D 36.0(14) . . . . ?
C36D C37D C38D C39D 4.2(17) . . . . ?
S3D C37D C38D C39D -173.8(15) . . . . ?
C37D C38D C39D C34D -2.1(19) . . . . ?
C35D C34D C39D C38D -1.5(17) . . . . ?
N6D C34D C39D C38D 178.4(17) . . . . ?
C45D N7D C41D C42D -0.2(18) . . . . ?
Cu3' N7D C41D C42D -174.1(19) . . . . ?
C45D N7D C41D C40D 178(2) . . . . ?
Cu3' N7D C41D C40D 4(2) . . . . ?
N7D C41D C42D C43D -0.9(18) . . . . ?
C40D C41D C42D C43D -179(2) . . . . ?
C41D C42D C43D C44D 0.7(19) . . . . ?
C42D C43D C44D C45D 0.6(19) . . . . ?
C41D N7D C45D C44D 1.6(18) . . . . ?
Cu3' N7D C45D C44D 176.3(16) . . . . ?
C41D N7D C45D C46D -176.3(18) . . . . ?
Cu3' N7D C45D C46D -1.6(16) . . . . ?
C43D C44D C45D N7D -1.8(17) . . . . ?
C43D C44D C45D C46D 176.0(19) . . . . ?
C47D N8D C46D C45D -179.3(14) . . . . ?
Cu3' N8D C46D C45D -4(2) . . . . ?
N7D C45D C46D N8D 4(2) . . . . ?
C44D C45D C46D N8D -174.2(18) . . . . ?
C46D N8D C47D C52D -115(2) . . . . ?
Cu3' N8D C47D C52D 69.8(18) . . . . ?
C46D N8D C47D C48D 67(2) . . . . ?
Cu3' N8D C47D C48D -108.0(16) . . . . ?
C52D C47D C48D C49D 1.3(17) . . . . ?
N8D C47D C48D C49D 179.1(17) . . . . ?
C47D C48D C49D C50D -1.3(19) . . . . ?
C48D C49D C50D C51D 0.6(16) . . . . ?
C48D C49D C50D S4D -176.5(15) . . . . ?
C75D S4D C50D C51D 28.5(14) . . . . ?
C75D S4D C50D C49D -154.6(12) . . . . ?
C49D C50D C51D C52D 0.1(16) . . . . ?
S4D C50D C51D C52D 177.0(15) . . . . ?
C48D C47D C52D C51D -0.6(16) . . . . ?
N8D C47D C52D C51D -178.4(16) . . . . ?
C50D C51D C52D C47D -0.1(18) . . . . ?
C58D N9D C54D C55D 1.3(18) . . . . ?
Cu2' N9D C54D C55D -176(2) . . . . ?
C58D N9D C54D C53D -179.0(13) . . . . ?
Cu2' N9D C54D C53D 3(3) . . . . ?
N9D C54D C55D C56D -0.4(17) . . . . ?
C53D C54D C55D C56D 179.8(13) . . . . ?
C54D C55D C56D C57D 0.3(18) . . . . ?
C55D C56D C57D C58D -1.0(19) . . . . ?
C54D N9D C58D C57D -2.0(18) . . . . ?
Cu2' N9D C58D C57D 176.2(17) . . . . ?
C54D N9D C58D C59D 174(2) . . . . ?
Cu2' N9D C58D C59D -7.6(16) . . . . ?
C56D C57D C58D N9D 1.9(17) . . . . ?
C56D C57D C58D C59D -174(2) . . . . ?
C60D N10D C59D C58D -180.0(15) . . . . ?
Cu2' N10D C59D C58D 5(2) . . . . ?
N9D C58D C59D N10D 2(2) . . . . ?
C57D C58D C59D N10D 178.4(18) . . . . ?
C59D N10D C60D C65D 73(2) . . . . ?
Cu2' N10D C60D C65D -112.4(17) . . . . ?
C59D N10D C60D C61D -107(2) . . . . ?
Cu2' N10D C60D C61D 67.1(19) . . . . ?
C65D C60D C61D C62D 1.0(17) . . . . ?
N10D C60D C61D C62D -178.4(17) . . . . ?
C60D C61D C62D C63D 0.0(18) . . . . ?
C61D C62D C63D C64D -1.6(16) . . . . ?
C61D C62D C63D S5D 175.2(15) . . . . ?
C78D S5D C63D C62D 35.2(14) . . . . ?
C78D S5D C63D C64D -148.0(13) . . . . ?
C62D C63D C64D C65D 2.2(17) . . . . ?
S5D C63D C64D C65D -174.8(16) . . . . ?
C63D C64D C65D C60D -1.1(19) . . . . ?
C61D C60D C65D C64D -0.5(17) . . . . ?
N10D C60D C65D C64D 179.0(17) . . . . ?
C11D S1D C66D C80D -122.3(11) . . . . ?
C11D S1D C66D C67D 62.5(12) . . . . ?
C80D C66D C67D C81D 5.0(12) . . . . ?
S1D C66D C67D C81D -179.9(11) . . . . ?
C80D C66D C67D C68D -155.2(14) . . . . ?
S1D C66D C67D C68D 19.8(16) . . . . ?
C81D C67D C68D C69D -8.1(14) . . . . ?
C66D C67D C68D C69D 152.0(13) . . . . ?
C67D C68D C69D C70D 2.0(15) . . . . ?
C67D C68D C69D S2D -174.4(12) . . . . ?
C24D S2D C69D C68D -121.8(11) . . . . ?
C24D S2D C69D C70D 61.8(12) . . . . ?
C68D C69D C70D C82D 5.3(12) . . . . ?
S2D C69D C70D C82D -178.3(11) . . . . ?
C68D C69D C70D C71D -155.9(14) . . . . ?
S2D C69D C70D C71D 20.5(16) . . . . ?
C82D C70D C71D C72D -8.5(15) . . . . ?
C69D C70D C71D C72D 152.8(13) . . . . ?
C70D C71D C72D C73D 2.6(15) . . . . ?
C70D C71D C72D S3D -173.3(13) . . . . ?
C37D S3D C72D C71D -125.4(11) . . . . ?
C37D S3D C72D C73D 58.5(12) . . . . ?
C71D C72D C73D C83D 4.8(12) . . . . ?
S3D C72D C73D C83D -179.3(11) . . . . ?
C71D C72D C73D C74D -155.6(14) . . . . ?
S3D C72D C73D C74D 20.3(16) . . . . ?
C83D C73D C74D C75D -9.1(14) . . . . ?
C72D C73D C74D C75D 151.3(13) . . . . ?
C73D C74D C75D C76D 2.5(15) . . . . ?
C73D C74D C75D S4D -173.2(13) . . . . ?
C50D S4D C75D C74D -122.9(11) . . . . ?
C50D S4D C75D C76D 61.4(12) . . . . ?
C74D C75D C76D C84D 5.7(12) . . . . ?
S4D C75D C76D C84D -178.7(11) . . . . ?
C74D C75D C76D C77D -156.5(14) . . . . ?
S4D C75D C76D C77D 19.0(16) . . . . ?
C84D C76D C77D C78D -9.6(15) . . . . ?
C75D C76D C77D C78D 152.6(13) . . . . ?
C76D C77D C78D C79D 3.8(15) . . . . ?
C76D C77D C78D S5D -170.6(13) . . . . ?
C63D S5D C78D C77D -124.8(11) . . . . ?
C63D S5D C78D C79D 60.7(12) . . . . ?
C77D C78D C79D C85D 4.6(12) . . . . ?
S5D C78D C79D C85D 179.0(11) . . . . ?
C77D C78D C79D C80D -155.4(14) . . . . ?
S5D C78D C79D C80D 18.9(16) . . . . ?
C67D C66D C80D C79D 2.9(15) . . . . ?
S1D C66D C80D C79D -172.1(13) . . . . ?
C85D C79D C80D C66D -9.0(14) . . . . ?
C78D C79D C80D C66D 151.1(13) . . . . ?
C68D C67D C81D C82D 7.0(13) . . . . ?
C66D C67D C81D C82D -156.4(12) . . . . ?
C68D C67D C81D C85D 156.6(13) . . . . ?
C66D C67D C81D C85D -6.7(13) . . . . ?
C71D C70D C82D C81D 157.4(13) . . . . ?
C69D C70D C82D C81D -6.5(13) . . . . ?
C71D C70D C82D C83D 7.0(13) . . . . ?
C69D C70D C82D C83D -156.8(12) . . . . ?
C67D C81D C82D C70D 0.3(14) . . . . ?
C85D C81D C82D C70D -153.7(12) . . . . ?
C67D C81D C82D C83D 154.0(12) . . . . ?
C85D C81D C82D C83D 0.1(11) . . . . ?
C72D C73D C83D C84D -155.7(12) . . . . ?
C74D C73D C83D C84D 7.8(13) . . . . ?
C72D C73D C83D C82D -6.3(13) . . . . ?
C74D C73D C83D C82D 157.3(13) . . . . ?
C70D C82D C83D C84D 153.8(11) . . . . ?
C81D C82D C83D C84D -0.4(11) . . . . ?
C70D C82D C83D C73D 0.3(14) . . . . ?
C81D C82D C83D C73D -154.0(12) . . . . ?
C73D C83D C84D C76D 0.3(14) . . . . ?
C82D C83D C84D C76D -153.4(12) . . . . ?
C73D C83D C84D C85D 154.3(12) . . . . ?
C82D C83D C84D C85D 0.6(11) . . . . ?
C77D C76D C84D C83D 157.9(13) . . . . ?
C75D C76D C84D C83D -7.2(13) . . . . ?
C77D C76D C84D C85D 7.2(13) . . . . ?
C75D C76D C84D C85D -158.0(12) . . . . ?
C80D C79D C85D C81D 7.4(13) . . . . ?
C78D C79D C85D C81D -156.1(12) . . . . ?
C80D C79D C85D C84D 156.4(13) . . . . ?
C78D C79D C85D C84D -7.1(13) . . . . ?
C67D C81D C85D C79D 0.5(14) . . . . ?
C82D C81D C85D C79D 153.8(12) . . . . ?
C67D C81D C85D C84D -153.0(12) . . . . ?
C82D C81D C85D C84D 0.3(11) . . . . ?
C83D C84D C85D C79D -153.5(12) . . . . ?
C76D C84D C85D C79D 1.1(14) . . . . ?
C83D C84D C85D C81D -0.6(11) . . . . ?
C76D C84D C85D C81D 154.0(12) . . . . ?
