#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:12:21 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128507.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_7128507
loop_
_publ_author_name
'Sugiura, Shinya'
'Maeda, Hiromitsu'
_publ_section_title
;
 Pyrrole-bridged quinones: π-electronic systems that modulate electronic
 structures by tautomerism and deprotonation.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6983
_journal_page_last               6986
_journal_paper_doi               10.1039/d1cc02691g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C51.37 H64.89 N O6.63'
_chemical_formula_weight         802.47
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   47.954(2)
_cell_length_b                   47.954(2)
_cell_length_c                   13.5821(10)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    90
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.25
_cell_volume                     27049(3)
_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.391
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator
'Incoatec Helios multilayered confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            89696
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.820
_diffrn_reflns_theta_max         24.820
_diffrn_reflns_theta_min         1.983
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_description       colorless
_exptl_crystal_F_000             7797
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10357
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1754P)²+69.3305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2897
_refine_ls_wR_factor_ref         0.3237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7019
_reflns_number_total             10357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02691g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7128507--7128511.cif.'
_cod_database_code               7128507
_shelx_shelxl_version_number     2018/3
_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   0.972
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
N1 N 0.74896(6) 0.66688(7) 0.29669(19) 0.0399(6) Uani 1 1 d . . . . .
H1 H 0.769512 0.681049 0.304393 0.048 Uiso 1 1 calc R U . . .
O1 O 0.76275(8) 0.80314(7) 0.3928(2) 0.0800(9) Uani 1 1 d . . . . .
O3 O 0.82277(6) 0.58781(7) 0.22494(19) 0.0562(7) Uani 1 1 d . . . . .
O4 O 0.85095(6) 0.61839(6) 0.09674(18) 0.0526(6) Uani 1 1 d . . . . .
C1 C 0.75185(11) 0.77001(9) 0.3766(3) 0.0584(10) Uani 1 1 d . . . . .
C2 C 0.72279(11) 0.75172(10) 0.3269(3) 0.0600(11) Uani 1 1 d . . . . .
C3 C 0.71386(9) 0.71976(9) 0.3056(2) 0.0507(9) Uani 1 1 d . . . . .
H3 H 0.694608 0.706887 0.269588 0.061 Uiso 1 1 calc R U . . .
C4 C 0.73225(8) 0.70623(8) 0.3354(2) 0.0416(8) Uani 1 1 d . . . . .
C5 C 0.75951(8) 0.72528(8) 0.3913(2) 0.0452(8) Uani 1 1 d . . . . .
H5 H 0.771595 0.715987 0.415742 0.054 Uiso 1 1 calc R U . . .
C6 C 0.76994(9) 0.75730(9) 0.4133(3) 0.0556(10) Uani 1 1 d . . . . .
C7A C 0.7054(2) 0.7685(2) 0.2929(6) 0.040(2) Uiso 0.468(16) 1 d . . P A 6
C8A C 0.7229(3) 0.7969(3) 0.2180(8) 0.073(3) Uiso 0.468(16) 1 d . . P A 6
H8A1 H 0.739791 0.815806 0.252140 0.109 Uiso 0.468(16) 1 calc R U P A 6
H8A2 H 0.707310 0.802086 0.189368 0.109 Uiso 0.468(16) 1 calc R U P A 6
H8A3 H 0.732597 0.790475 0.165477 0.109 Uiso 0.468(16) 1 calc R U P A 6
C9A C 0.6974(4) 0.7873(5) 0.3661(13) 0.107(5) Uiso 0.468(16) 1 d . . P A 6
H9A1 H 0.695766 0.804357 0.331653 0.160 Uiso 0.468(16) 1 calc R U P A 6
H9A2 H 0.714388 0.796847 0.415998 0.160 Uiso 0.468(16) 1 calc R U P A 6
H9A3 H 0.676793 0.772752 0.398127 0.160 Uiso 0.468(16) 1 calc R U P A 6
C10A C 0.6772(4) 0.7463(4) 0.2291(12) 0.097(5) Uiso 0.468(16) 1 d . . P A 6
H10A H 0.665921 0.757451 0.207208 0.145 Uiso 0.468(16) 1 calc R U P A 6
H10B H 0.684984 0.739782 0.171691 0.145 Uiso 0.468(16) 1 calc R U P A 6
H10C H 0.662413 0.727113 0.267064 0.145 Uiso 0.468(16) 1 calc R U P A 6
C7B C 0.6929(3) 0.7579(3) 0.3035(7) 0.061(3) Uiso 0.532(16) 1 d . . P A 7
C8B C 0.7057(4) 0.7810(4) 0.2164(10) 0.114(5) Uiso 0.532(16) 1 d . . P A 7
H8B1 H 0.695118 0.769462 0.155884 0.172 Uiso 0.532(16) 1 calc R U P A 7
H8B2 H 0.729025 0.789739 0.210628 0.172 Uiso 0.532(16) 1 calc R U P A 7
H8B3 H 0.701371 0.798703 0.226708 0.172 Uiso 0.532(16) 1 calc R U P A 7
C9B C 0.6903(2) 0.7752(2) 0.3924(7) 0.057(2) Uiso 0.532(16) 1 d . . P A 7
H9B1 H 0.711943 0.790907 0.415399 0.085 Uiso 0.532(16) 1 calc R U P A 7
H9B2 H 0.678779 0.759519 0.444848 0.085 Uiso 0.532(16) 1 calc R U P A 7
H9B3 H 0.678533 0.786281 0.375048 0.085 Uiso 0.532(16) 1 calc R U P A 7
C10B C 0.6649(3) 0.7334(3) 0.2718(8) 0.079(3) Uiso 0.532(16) 1 d . . P A 7
H10D H 0.650983 0.741569 0.248925 0.118 Uiso 0.532(16) 1 calc R U P A 7
H10E H 0.654336 0.718116 0.325773 0.118 Uiso 0.532(16) 1 calc R U P A 7
H10F H 0.669020 0.722487 0.217343 0.118 Uiso 0.532(16) 1 calc R U P A 7
C11 C 0.79976(11) 0.77634(11) 0.4808(4) 0.0763(13) Uani 1 1 d . . . . .
C12 C 0.81290(13) 0.75506(15) 0.5174(5) 0.107(2) Uani 1 1 d . . . . .
H12A H 0.795919 0.736506 0.552685 0.161 Uiso 1 1 calc R U . . .
H12B H 0.831083 0.767491 0.561809 0.161 Uiso 1 1 calc R U . . .
H12C H 0.820128 0.747523 0.461095 0.161 Uiso 1 1 calc R U . . .
C13 C 0.82732(14) 0.80548(15) 0.4277(5) 0.123(3) Uani 1 1 d . . . . .
H13A H 0.846995 0.814063 0.467262 0.185 Uiso 1 1 calc R U . . .
H13B H 0.821473 0.822195 0.418764 0.185 Uiso 1 1 calc R U . . .
H13C H 0.831021 0.798722 0.363227 0.185 Uiso 1 1 calc R U . . .
C14 C 0.78925(14) 0.78793(14) 0.5728(4) 0.0934(16) Uani 1 1 d . . . . .
H14A H 0.772745 0.769236 0.608813 0.140 Uiso 1 1 calc R U . . .
H14B H 0.780446 0.801559 0.552040 0.140 Uiso 1 1 calc R U . . .
H14C H 0.807915 0.800324 0.615562 0.140 Uiso 1 1 calc R U . . .
O2A O 0.7950(2) 0.81686(16) 0.2568(5) 0.072(2) Uiso 0.495(12) 1 d . . P B 8
C15A C 0.7863(3) 0.8245(2) 0.3296(7) 0.064(3) Uiso 0.495(12) 1 d . . P B 8
C16A C 0.7966(3) 0.8579(3) 0.3605(9) 0.088(4) Uiso 0.495(12) 1 d . . P B 8
H16A H 0.809058 0.862816 0.421529 0.133 Uiso 0.495(12) 1 calc R U P B 8
H16B H 0.777552 0.860052 0.371534 0.133 Uiso 0.495(12) 1 calc R U P B 8
H16C H 0.809935 0.872902 0.308766 0.133 Uiso 0.495(12) 1 calc R U P B 8
O2B O 0.7368(4) 0.8009(4) 0.5297(13) 0.076(6) Uiso 0.185(7) 1 d . . P B 9
C15B C 0.7535(7) 0.8186(7) 0.468(2) 0.079(8) Uiso 0.185(7) 1 d . . P B 9
C16B C 0.7698(11) 0.8529(10) 0.453(3) 0.137(15) Uiso 0.185(7) 1 d . . P B 9
H16D H 0.781500 0.858239 0.390033 0.206 Uiso 0.185(7) 1 calc R U P B 9
H16E H 0.753952 0.860143 0.451058 0.206 Uiso 0.185(7) 1 calc R U P B 9
H16F H 0.785005 0.863722 0.506630 0.206 Uiso 0.185(7) 1 calc R U P B 9
O2C O 0.7780(4) 0.8120(3) 0.2321(10) 0.095(5) Uiso 0.323(13) 1 d . . P B 10
C15C C 0.7719(5) 0.8201(5) 0.3029(16) 0.088(6) Uiso 0.323(13) 1 d . . P B 10
C16C C 0.7770(7) 0.8542(6) 0.3334(19) 0.130(9) Uiso 0.323(13) 1 d . . P B 10
H16G H 0.790463 0.870290 0.284123 0.195 Uiso 0.323(13) 1 calc R U P B 10
H16H H 0.787569 0.860404 0.397775 0.195 Uiso 0.323(13) 1 calc R U P B 10
H16I H 0.756040 0.853155 0.337076 0.195 Uiso 0.323(13) 1 calc R U P B 10
C17 C 0.72440(7) 0.67371(8) 0.3074(2) 0.0399(8) Uani 1 1 d . . . . .
C18 C 0.69584(7) 0.64494(8) 0.2910(2) 0.0390(7) Uani 1 1 d . . . . .
C19 C 0.70400(7) 0.62056(8) 0.2703(2) 0.0406(8) Uani 1 1 d . . . . .
C20 C 0.73721(7) 0.63513(8) 0.2725(2) 0.0392(7) Uani 1 1 d . . . . .
C21 C 0.66211(7) 0.63841(8) 0.2989(2) 0.0383(7) Uani 1 1 d . . . . .
C22 C 0.64284(7) 0.61985(7) 0.3763(2) 0.0381(7) Uani 1 1 d . . . . .
H22 H 0.651391 0.611621 0.423835 0.046 Uiso 1 1 calc R U . . .
C23 C 0.61136(7) 0.61320(8) 0.3851(2) 0.0409(8) Uani 1 1 d . . . . .
H23 H 0.598460 0.600482 0.438451 0.049 Uiso 1 1 calc R U . . .
C24 C 0.59871(7) 0.62496(8) 0.3167(2) 0.0431(8) Uani 1 1 d . . . . .
H24 H 0.577116 0.620463 0.322838 0.052 Uiso 1 1 calc R U . . .
C25 C 0.61743(8) 0.64323(10) 0.2395(3) 0.0544(10) Uani 1 1 d . . . . .
H25 H 0.608680 0.651296 0.192040 0.065 Uiso 1 1 calc R U . . .
C26 C 0.64893(8) 0.64996(10) 0.2303(2) 0.0510(9) Uani 1 1 d . . . . .
H26 H 0.661639 0.662598 0.176502 0.061 Uiso 1 1 calc R U . . .
C27 C 0.68136(8) 0.58628(9) 0.2510(3) 0.0470(9) Uani 1 1 d . . . . .
C28 C 0.65799(8) 0.57705(10) 0.1778(3) 0.0590(10) Uani 1 1 d . . . . .
H28 H 0.656214 0.593074 0.141790 0.071 Uiso 1 1 calc R U . . .
C29 C 0.63755(10) 0.54520(13) 0.1573(4) 0.0819(15) Uani 1 1 d . . . . .
H29 H 0.621838 0.539282 0.106919 0.098 Uiso 1 1 calc R U . . .
C30 C 0.63968(12) 0.52174(13) 0.2094(5) 0.0911(18) Uani 1 1 d . . . . .
H30 H 0.625425 0.499687 0.194618 0.109 Uiso 1 1 calc R U . . .
C31 C 0.66247(12) 0.53000(11) 0.2832(4) 0.0816(15) Uani 1 1 d . . . . .
H31 H 0.664004 0.513783 0.318916 0.098 Uiso 1 1 calc R U . . .
C32 C 0.68306(9) 0.56243(10) 0.3042(3) 0.0631(11) Uani 1 1 d . . . . .
H32 H 0.698449 0.568314 0.355586 0.076 Uiso 1 1 calc R U . . .
C33 C 0.75944(7) 0.62294(8) 0.2554(2) 0.0397(7) Uani 1 1 d . . . . .
C34 C 0.75272(8) 0.59822(8) 0.1899(2) 0.0451(8) Uani 1 1 d . . . . .
H34 H 0.733319 0.589353 0.152998 0.054 Uiso 1 1 calc R U . . .
C35 C 0.77307(8) 0.58588(9) 0.1761(3) 0.0480(8) Uani 1 1 d . . . . .
C36 C 0.80204(8) 0.60078(9) 0.2302(3) 0.0458(8) Uani 1 1 d . . . . .
C37 C 0.81026(7) 0.62591(8) 0.2975(2) 0.0419(8) Uani 1 1 d . . . . .
C38 C 0.78812(7) 0.63644(8) 0.3082(2) 0.0405(8) Uani 1 1 d . . . . .
H38 H 0.792767 0.653423 0.353078 0.049 Uiso 1 1 calc R U . . .
C39 C 0.76234(10) 0.55738(11) 0.1042(4) 0.0674(11) Uani 1 1 d . . . . .
C40A C 0.7276(2) 0.5360(2) 0.1073(8) 0.057(2) Uiso 0.484(10) 1 d . . P C 1
H40A H 0.721445 0.518645 0.059126 0.085 Uiso 0.484(10) 1 calc R U P C 1
H40B H 0.716798 0.548149 0.091590 0.085 Uiso 0.484(10) 1 calc R U P C 1
H40C H 0.721272 0.526686 0.173404 0.085 Uiso 0.484(10) 1 calc R U P C 1
C41A C 0.7801(3) 0.5399(3) 0.1076(8) 0.086(4) Uiso 0.484(10) 1 d . . P C 1
H41A H 0.781894 0.534488 0.176078 0.128 Uiso 0.484(10) 1 calc R U P C 1
H41B H 0.801710 0.553422 0.080181 0.128 Uiso 0.484(10) 1 calc R U P C 1
H41C H 0.768641 0.520054 0.068929 0.128 Uiso 0.484(10) 1 calc R U P C 1
C42A C 0.7713(3) 0.5738(3) -0.0060(7) 0.078(3) Uiso 0.484(10) 1 d . . P C 1
H42A H 0.794504 0.588962 -0.009991 0.117 Uiso 0.484(10) 1 calc R U P C 1
H42B H 0.759539 0.585333 -0.017833 0.117 Uiso 0.484(10) 1 calc R U P C 1
H42C H 0.765195 0.556946 -0.055757 0.117 Uiso 0.484(10) 1 calc R U P C 1
C40B C 0.7276(2) 0.5444(3) 0.0644(9) 0.073(3) Uiso 0.516(10) 1 d . . P C 2
H40D H 0.727095 0.560864 0.022862 0.110 Uiso 0.516(10) 1 calc R U P C 2
H40E H 0.712762 0.539344 0.119785 0.110 Uiso 0.516(10) 1 calc R U P C 2
H40F H 0.721191 0.524942 0.025453 0.110 Uiso 0.516(10) 1 calc R U P C 2
C41B C 0.7595(4) 0.5270(4) 0.1721(12) 0.134(6) Uiso 0.516(10) 1 d . . P C 2
H41D H 0.747819 0.506876 0.135072 0.202 Uiso 0.516(10) 1 calc R U P C 2
H41E H 0.747929 0.525396 0.233219 0.202 Uiso 0.516(10) 1 calc R U P C 2
H41F H 0.781164 0.531049 0.187859 0.202 Uiso 0.516(10) 1 calc R U P C 2
C42B C 0.7844(3) 0.5617(3) 0.0254(9) 0.098(4) Uiso 0.516(10) 1 d . . P C 2
H42D H 0.790153 0.581602 -0.010271 0.148 Uiso 0.516(10) 1 calc R U P C 2
H42E H 0.774134 0.543366 -0.019987 0.148 Uiso 0.516(10) 1 calc R U P C 2
H42F H 0.803913 0.562962 0.052927 0.148 Uiso 0.516(10) 1 calc R U P C 2
C43 C 0.84105(9) 0.64234(10) 0.3610(3) 0.0541(10) Uani 1 1 d . . . . .
C44A C 0.8502(4) 0.6219(3) 0.4119(11) 0.058(4) Uiso 0.399(19) 1 d . . P D 3
H44A H 0.871162 0.635207 0.443783 0.087 Uiso 0.399(19) 1 calc R U P D 3
H44B H 0.851794 0.607280 0.364868 0.087 Uiso 0.399(19) 1 calc R U P D 3
H44C H 0.834024 0.609374 0.461966 0.087 Uiso 0.399(19) 1 calc R U P D 3
C45A C 0.8702(2) 0.6684(3) 0.2885(8) 0.044(3) Uiso 0.399(19) 1 d . . P D 3
H45A H 0.889155 0.682422 0.328363 0.066 Uiso 0.399(19) 1 calc R U P D 3
H45B H 0.862869 0.681566 0.253927 0.066 Uiso 0.399(19) 1 calc R U P D 3
H45C H 0.875753 0.656791 0.240403 0.066 Uiso 0.399(19) 1 calc R U P D 3
C46A C 0.8374(3) 0.6613(4) 0.4443(9) 0.051(4) Uiso 0.399(19) 1 d . . P D 3
H46A H 0.817736 0.647275 0.481546 0.077 Uiso 0.399(19) 1 calc R U P D 3
H46B H 0.835883 0.679457 0.417144 0.077 Uiso 0.399(19) 1 calc R U P D 3
H46C H 0.856055 0.669429 0.488102 0.077 Uiso 0.399(19) 1 calc R U P D 3
C44B C 0.8625(4) 0.6240(4) 0.3607(13) 0.061(5) Uiso 0.266(10) 1 d . . P D 4
H44D H 0.870618 0.624510 0.294047 0.092 Uiso 0.266(10) 1 calc R U P D 4
H44E H 0.848950 0.601596 0.381650 0.092 Uiso 0.266(10) 1 calc R U P D 4
H44F H 0.880716 0.635056 0.406087 0.092 Uiso 0.266(10) 1 calc R U P D 4
C45B C 0.8620(5) 0.6740(5) 0.3285(16) 0.078(6) Uiso 0.266(10) 1 d . . P D 4
H45D H 0.851712 0.687102 0.338062 0.117 Uiso 0.266(10) 1 calc R U P D 4
H45E H 0.866757 0.673740 0.258500 0.117 Uiso 0.266(10) 1 calc R U P D 4
H45F H 0.882040 0.683312 0.366449 0.117 Uiso 0.266(10) 1 calc R U P D 4
C46B C 0.8292(5) 0.6349(6) 0.4667(15) 0.091(7) Uiso 0.266(10) 1 d . . P D 4
H46D H 0.847483 0.646250 0.511648 0.137 Uiso 0.266(10) 1 calc R U P D 4
H46E H 0.818917 0.611678 0.478147 0.137 Uiso 0.266(10) 1 calc R U P D 4
H46F H 0.813578 0.642059 0.478391 0.137 Uiso 0.266(10) 1 calc R U P D 4
C44C C 0.8373(6) 0.6153(5) 0.4373(15) 0.085(5) Uiso 0.350(19) 1 d . . P D 5
H44G H 0.835660 0.596848 0.401124 0.128 Uiso 0.350(19) 1 calc R U P D 5
H44H H 0.817791 0.608299 0.476733 0.128 Uiso 0.350(19) 1 calc R U P D 5
H44I H 0.856112 0.624146 0.480744 0.128 Uiso 0.350(19) 1 calc R U P D 5
C45C C 0.8702(3) 0.6569(5) 0.3093(12) 0.066(4) Uiso 0.350(19) 1 d . . P D 5
H45G H 0.872946 0.640264 0.276090 0.100 Uiso 0.350(19) 1 calc R U P D 5
H45H H 0.888021 0.668759 0.355357 0.100 Uiso 0.350(19) 1 calc R U P D 5
H45I H 0.870001 0.671762 0.260235 0.100 Uiso 0.350(19) 1 calc R U P D 5
C46C C 0.8432(3) 0.6726(4) 0.4295(8) 0.036(3) Uiso 0.350(19) 1 d . . P D 5
H46G H 0.863341 0.682607 0.467259 0.054 Uiso 0.350(19) 1 calc R U P D 5
H46H H 0.824895 0.664113 0.474858 0.054 Uiso 0.350(19) 1 calc R U P D 5
H46I H 0.842732 0.688718 0.386308 0.054 Uiso 0.350(19) 1 calc R U P D 5
C47 C 0.84683(8) 0.59880(9) 0.1579(3) 0.0483(9) Uani 1 1 d . . . . .
C48 C 0.86674(11) 0.58337(13) 0.1728(3) 0.0737(13) Uani 1 1 d . . . . .
H48A H 0.885843 0.593864 0.130547 0.110 Uiso 1 1 calc R U . . .
H48B H 0.854082 0.560484 0.155732 0.110 Uiso 1 1 calc R U . . .
H48C H 0.873425 0.585588 0.241849 0.110 Uiso 1 1 calc R U . . .
C61 C 0.7890(3) 0.8721(3) 0.0864(11) 0.131(5) Uiso 0.553(9) 1 d D . P . .
H61A H 0.801182 0.861544 0.105253 0.197 Uiso 0.553(9) 1 calc R U P . .
H61B H 0.778507 0.863715 0.022783 0.197 Uiso 0.553(9) 1 calc R U P . .
H61C H 0.772632 0.867858 0.136517 0.197 Uiso 0.553(9) 1 calc R U P . .
C62 C 0.8097(5) 0.9049(4) 0.0790(16) 0.194(8) Uiso 0.553(9) 1 d D . P . .
H62A H 0.796256 0.914964 0.089718 0.233 Uiso 0.553(9) 1 calc R U P . .
H62B H 0.816521 0.908935 0.009189 0.233 Uiso 0.553(9) 1 calc R U P . .
C63 C 0.8400(7) 0.9247(7) 0.138(2) 0.291(15) Uiso 0.553(9) 1 d D . P . .
H63A H 0.854942 0.916917 0.121348 0.350 Uiso 0.553(9) 1 calc R U P . .
H63B H 0.834030 0.919103 0.208411 0.350 Uiso 0.553(9) 1 calc R U P . .
C64 C 0.8594(7) 0.9615(7) 0.133(2) 0.267(13) Uiso 0.553(9) 1 d D . P . .
H64A H 0.847040 0.968869 0.092684 0.320 Uiso 0.553(9) 1 calc R U P . .
H64B H 0.879676 0.967734 0.097459 0.320 Uiso 0.553(9) 1 calc R U P . .
C65 C 0.8680(11) 0.9802(10) 0.232(3) 0.39(2) Uiso 0.553(9) 1 d D . P . .
H65A H 0.853430 0.988239 0.251769 0.471 Uiso 0.553(9) 1 calc R U P . .
H65B H 0.872441 0.969474 0.287217 0.471 Uiso 0.553(9) 1 calc R U P . .
C66 C 0.8982(11) 1.0046(10) 0.173(4) 0.43(3) Uiso 0.553(9) 1 d D . P . .
H66A H 0.912111 1.022842 0.215769 0.640 Uiso 0.553(9) 1 calc R U P . .
H66B H 0.910008 0.994001 0.150846 0.640 Uiso 0.553(9) 1 calc R U P . .
H66C H 0.891469 1.012300 0.116276 0.640 Uiso 0.553(9) 1 calc R U P . .
O70 O 0.7172(3) 0.8692(3) 0.3662(11) 0.226(9) Uiso 0.63(2) 1 d . . . . .
O71 O 0.8807(6) 0.8717(6) 0.1804(19) 0.542(14) Uiso 1 1 d . . . . .
O72 O 0.8689(7) 0.9276(7) 0.497(3) 0.641(18) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C20 N1 C17 111.3(3) . . ?
C20 N1 H1 124.4 . . ?
C17 N1 H1 124.4 . . ?
C15A O1 C1 116.1(5) . . ?
C15C O1 C1 110.3(8) . . ?
C1 O1 C15B 130.2(12) . . ?
C47 O3 C36 120.9(3) . . ?
C6 C1 C2 123.3(4) . . ?
C6 C1 O1 118.5(4) . . ?
C2 C1 O1 118.2(4) . . ?
C1 C2 C3 116.8(3) . . ?
C1 C2 C7A 117.6(5) . . ?
C3 C2 C7A 125.3(5) . . ?
C1 C2 C7B 132.1(5) . . ?
C3 C2 C7B 110.1(5) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C17 120.1(3) . . ?
C3 C4 C17 122.5(3) . . ?
C4 C5 C6 123.0(3) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C5 116.9(4) . . ?
C1 C6 C11 123.4(4) . . ?
C5 C6 C11 119.6(4) . . ?
C2 C7A C10A 110.0(7) . . ?
C2 C7A C9A 119.6(9) . . ?
C10A C7A C9A 113.2(10) . . ?
C2 C7A C8A 117.9(7) . . ?
C10A C7A C8A 98.2(9) . . ?
C9A C7A C8A 95.4(10) . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C10B C7B C9B 114.9(9) . . ?
C10B C7B C8B 104.6(9) . . ?
C9B C7B C8B 109.9(9) . . ?
C10B C7B C2 119.0(8) . . ?
C9B C7B C2 105.4(6) . . ?
C8B C7B C2 102.1(8) . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12 C11 C13 107.8(5) . . ?
C12 C11 C14 107.1(5) . . ?
C13 C11 C14 109.7(4) . . ?
C12 C11 C6 111.5(4) . . ?
C13 C11 C6 112.2(5) . . ?
C14 C11 C6 108.5(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2A C15A O1 124.6(8) . . ?
O2A C15A C16A 125.8(9) . . ?
O1 C15A C16A 109.4(8) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O2B C15B C16B 135(3) . . ?
O2B C15B O1 114(2) . . ?
C16B C15B O1 111(3) . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O2C C15C O1 126.7(17) . . ?
O2C C15C C16C 130.2(19) . . ?
O1 C15C C16C 102.3(15) . . ?
C15C C16C H16G 109.5 . . ?
C15C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C15C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
N1 C17 C18 106.4(3) . . ?
N1 C17 C4 119.1(3) . . ?
C18 C17 C4 134.5(3) . . ?
C17 C18 C19 107.8(3) . . ?
C17 C18 C21 128.6(3) . . ?
C19 C18 C21 123.5(3) . . ?
C20 C19 C18 107.4(3) . . ?
C20 C19 C27 126.0(3) . . ?
C18 C19 C27 126.6(3) . . ?
N1 C20 C19 107.2(3) . . ?
N1 C20 C33 120.1(3) . . ?
C19 C20 C33 132.6(3) . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 C18 122.1(3) . . ?
C22 C21 C18 119.6(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C27 C28 118.6(4) . . ?
C32 C27 C19 120.8(3) . . ?
C28 C27 C19 120.6(3) . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.0(5) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C27 C32 C31 120.8(5) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C38 118.8(3) . . ?
C34 C33 C20 122.5(3) . . ?
C38 C33 C20 118.6(3) . . ?
C35 C34 C33 122.8(3) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C36 116.0(3) . . ?
C34 C35 C39 118.1(3) . . ?
C36 C35 C39 125.9(3) . . ?
C37 C36 C35 123.9(3) . . ?
C37 C36 O3 117.0(3) . . ?
C35 C36 O3 118.8(3) . . ?
C38 C37 C36 116.2(3) . . ?
C38 C37 C43 117.7(3) . . ?
C36 C37 C43 126.1(3) . . ?
C33 C38 C37 122.2(3) . . ?
C33 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C40A C39 C41A 112.5(7) . . ?
C42B C39 C35 116.5(6) . . ?
C40A C39 C35 111.3(4) . . ?
C41A C39 C35 117.1(5) . . ?
C42B C39 C40B 111.1(7) . . ?
C35 C39 C40B 113.0(5) . . ?
C40A C39 C42A 107.3(6) . . ?
C41A C39 C42A 102.4(6) . . ?
C35 C39 C42A 105.0(5) . . ?
C42B C39 C41B 105.5(8) . . ?
C35 C39 C41B 105.6(6) . . ?
C40B C39 C41B 103.9(7) . . ?
C39 C40A H40A 109.5 . . ?
C39 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39 C41A H41A 109.5 . . ?
C39 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C39 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C39 C42A H42A 109.5 . . ?
C39 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C39 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C39 C40B H40D 109.5 . . ?
C39 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39 C41B H41D 109.5 . . ?
C39 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C39 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C39 C42B H42D 109.5 . . ?
C39 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C39 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C44A C43 C46A 102.5(8) . . ?
C45B C43 C46B 122.0(13) . . ?
C45C C43 C37 115.9(7) . . ?
C45B C43 C37 111.1(8) . . ?
C44A C43 C37 117.6(6) . . ?
C46A C43 C37 110.7(5) . . ?
C46B C43 C37 105.0(9) . . ?
C45C C43 C44C 114.1(10) . . ?
C37 C43 C44C 104.9(8) . . ?
C44A C43 C45A 111.8(8) . . ?
C46A C43 C45A 107.3(8) . . ?
C37 C43 C45A 106.5(4) . . ?
C45B C43 C44B 106.0(11) . . ?
C46B C43 C44B 97.9(11) . . ?
C37 C43 C44B 114.7(6) . . ?
C45C C43 C46C 103.4(8) . . ?
C37 C43 C46C 112.4(4) . . ?
C44C C43 C46C 105.9(8) . . ?
C43 C44A H44A 109.5 . . ?
C43 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43 C45A H45A 109.5 . . ?
C43 C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C43 C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C43 C46A H46A 109.5 . . ?
C43 C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C43 C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C43 C44B H44D 109.5 . . ?
C43 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43 C45B H45D 109.5 . . ?
C43 C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C43 C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C43 C46B H46D 109.5 . . ?
C43 C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C43 C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C43 C44C H44G 109.5 . . ?
C43 C44C H44H 109.5 . . ?
H44G C44C H44H 109.5 . . ?
C43 C44C H44I 109.5 . . ?
H44G C44C H44I 109.5 . . ?
H44H C44C H44I 109.5 . . ?
C43 C45C H45G 109.5 . . ?
C43 C45C H45H 109.5 . . ?
H45G C45C H45H 109.5 . . ?
C43 C45C H45I 109.5 . . ?
H45G C45C H45I 109.5 . . ?
H45H C45C H45I 109.5 . . ?
C43 C46C H46G 109.5 . . ?
C43 C46C H46H 109.5 . . ?
H46G C46C H46H 109.5 . . ?
C43 C46C H46I 109.5 . . ?
H46G C46C H46I 109.5 . . ?
H46H C46C H46I 109.5 . . ?
O4 C47 O3 123.2(3) . . ?
O4 C47 C48 126.3(3) . . ?
O3 C47 C48 110.5(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 C62 C63 127(2) . . ?
C61 C62 H62A 105.7 . . ?
C63 C62 H62A 105.7 . . ?
C61 C62 H62B 105.7 . . ?
C63 C62 H62B 105.7 . . ?
H62A C62 H62B 106.1 . . ?
C62 C63 C64 123(3) . . ?
C62 C63 H63A 106.7 . . ?
C64 C63 H63A 106.7 . . ?
C62 C63 H63B 106.7 . . ?
C64 C63 H63B 106.7 . . ?
H63A C63 H63B 106.6 . . ?
C63 C64 C65 117(3) . . ?
C63 C64 H64A 108.0 . . ?
C65 C64 H64A 108.0 . . ?
C63 C64 H64B 108.0 . . ?
C65 C64 H64B 108.0 . . ?
H64A C64 H64B 107.3 . . ?
C66 C65 C64 82(3) . . ?
C66 C65 H65A 114.9 . . ?
C64 C65 H65A 114.9 . . ?
C66 C65 H65B 114.9 . . ?
C64 C65 H65B 114.9 . . ?
H65A C65 H65B 112.0 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
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
N1 C20 1.373(4) . ?
N1 C17 1.379(4) . ?
N1 H1 0.8800 . ?
O1 C15A 1.380(10) . ?
O1 C15C 1.41(2) . ?
O1 C1 1.420(5) . ?
O1 C15B 1.45(3) . ?
O3 C47 1.353(4) . ?
O3 C36 1.414(4) . ?
O4 C47 1.194(4) . ?
C1 C6 1.379(6) . ?
C1 C2 1.395(6) . ?
C2 C3 1.400(5) . ?
C2 C7A 1.492(9) . ?
C2 C7B 1.636(10) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 C17 1.460(5) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.553(6) . ?
C7A C10A 1.507(16) . ?
C7A C9A 1.515(17) . ?
C7A C8A 1.566(14) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C7B C10B 1.338(14) . ?
C7B C9B 1.502(12) . ?
C7B C8B 1.524(17) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 C12 1.526(8) . ?
C11 C13 1.540(7) . ?
C11 C14 1.550(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O2A C15A 1.199(10) . ?
C15A C16A 1.482(14) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
O2B C15B 1.18(3) . ?
C15B C16B 1.44(5) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
O2C C15C 1.13(2) . ?
C15C C16C 1.58(3) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17 C18 1.392(5) . ?
C18 C19 1.434(5) . ?
C18 C21 1.490(4) . ?
C19 C20 1.383(4) . ?
C19 C27 1.471(5) . ?
C20 C33 1.468(4) . ?
C21 C26 1.387(5) . ?
C21 C22 1.389(4) . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.390(6) . ?
C27 C28 1.394(5) . ?
C28 C29 1.369(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.385(5) . ?
C33 C38 1.391(5) . ?
C34 C35 1.384(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.410(5) . ?
C35 C39 1.543(5) . ?
C36 C37 1.403(5) . ?
C37 C38 1.392(5) . ?
C37 C43 1.543(5) . ?
C38 H38 0.9500 . ?
C39 C42B 1.447(12) . ?
C39 C40A 1.455(9) . ?
C39 C41A 1.465(11) . ?
C39 C40B 1.553(10) . ?
C39 C42A 1.646(11) . ?
C39 C41B 1.670(16) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43 C45C 1.399(14) . ?
C43 C45B 1.409(19) . ?
C43 C44A 1.436(12) . ?
C43 C46A 1.517(11) . ?
C43 C46B 1.52(2) . ?
C43 C44C 1.599(19) . ?
C43 C45A 1.654(12) . ?
C43 C44B 1.655(17) . ?
C43 C46C 1.683(12) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C44C H44G 0.9800 . ?
C44C H44H 0.9800 . ?
C44C H44I 0.9800 . ?
C45C H45G 0.9800 . ?
C45C H45H 0.9800 . ?
C45C H45I 0.9800 . ?
C46C H46G 0.9800 . ?
C46C H46H 0.9800 . ?
C46C H46I 0.9800 . ?
C47 C48 1.485(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C61 C62 1.381(15) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.510(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.531(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.554(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.549(19) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
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
C15A O1 C1 C6 81.3(7) . . . . ?
C15C O1 C1 C6 112.9(11) . . . . ?
C15B O1 C1 C6 -97.3(15) . . . . ?
C15A O1 C1 C2 -100.7(7) . . . . ?
C15C O1 C1 C2 -69.0(11) . . . . ?
C15B O1 C1 C2 80.7(15) . . . . ?
C6 C1 C2 C3 -6.6(6) . . . . ?
O1 C1 C2 C3 175.4(3) . . . . ?
C6 C1 C2 C7A 178.8(5) . . . . ?
O1 C1 C2 C7A 0.8(6) . . . . ?
C6 C1 C2 C7B 160.8(6) . . . . ?
O1 C1 C2 C7B -17.1(8) . . . . ?
C1 C2 C3 C4 2.3(5) . . . . ?
C7A C2 C3 C4 176.5(5) . . . . ?
C7B C2 C3 C4 -167.8(5) . . . . ?
C2 C3 C4 C5 2.6(5) . . . . ?
C2 C3 C4 C17 -175.4(3) . . . . ?
C3 C4 C5 C6 -3.9(5) . . . . ?
C17 C4 C5 C6 174.2(3) . . . . ?
C2 C1 C6 C5 5.5(5) . . . . ?
O1 C1 C6 C5 -176.5(3) . . . . ?
C2 C1 C6 C11 -171.4(4) . . . . ?
O1 C1 C6 C11 6.6(5) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C4 C5 C6 C11 177.0(3) . . . . ?
C1 C2 C7A C10A 172.2(8) . . . . ?
C3 C2 C7A C10A -1.9(10) . . . . ?
C1 C2 C7A C9A -54.2(11) . . . . ?
C3 C2 C7A C9A 131.7(9) . . . . ?
C1 C2 C7A C8A 60.9(8) . . . . ?
C3 C2 C7A C8A -113.2(8) . . . . ?
C1 C2 C7B C10B -166.3(7) . . . . ?
C3 C2 C7B C10B 1.8(10) . . . . ?
C1 C2 C7B C9B -35.5(10) . . . . ?
C3 C2 C7B C9B 132.6(6) . . . . ?
C1 C2 C7B C8B 79.2(9) . . . . ?
C3 C2 C7B C8B -112.7(8) . . . . ?
C1 C6 C11 C12 174.7(4) . . . . ?
C5 C6 C11 C12 -2.2(6) . . . . ?
C1 C6 C11 C13 -64.4(5) . . . . ?
C5 C6 C11 C13 118.8(5) . . . . ?
C1 C6 C11 C14 57.0(6) . . . . ?
C5 C6 C11 C14 -119.9(4) . . . . ?
C1 O1 C15A O2A 9.3(13) . . . . ?
C1 O1 C15A C16A -176.1(7) . . . . ?
C1 O1 C15B O2B 9(3) . . . . ?
C1 O1 C15B C16B -177(2) . . . . ?
C1 O1 C15C O2C -19(3) . . . . ?
C1 O1 C15C C16C 170.2(12) . . . . ?
C20 N1 C17 C18 1.1(3) . . . . ?
C20 N1 C17 C4 178.6(3) . . . . ?
C5 C4 C17 N1 -28.4(4) . . . . ?
C3 C4 C17 N1 149.5(3) . . . . ?
C5 C4 C17 C18 148.1(4) . . . . ?
C3 C4 C17 C18 -33.9(5) . . . . ?
N1 C17 C18 C19 0.1(3) . . . . ?
C4 C17 C18 C19 -176.8(3) . . . . ?
N1 C17 C18 C21 176.3(3) . . . . ?
C4 C17 C18 C21 -0.5(6) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C21 C18 C19 C20 -177.7(3) . . . . ?
C17 C18 C19 C27 178.4(3) . . . . ?
C21 C18 C19 C27 1.9(5) . . . . ?
C17 N1 C20 C19 -1.9(3) . . . . ?
C17 N1 C20 C33 178.6(3) . . . . ?
C18 C19 C20 N1 1.9(3) . . . . ?
C27 C19 C20 N1 -177.7(3) . . . . ?
C18 C19 C20 C33 -178.7(3) . . . . ?
C27 C19 C20 C33 1.7(6) . . . . ?
C17 C18 C21 C26 72.3(5) . . . . ?
C19 C18 C21 C26 -112.0(4) . . . . ?
C17 C18 C21 C22 -108.6(4) . . . . ?
C19 C18 C21 C22 67.2(4) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
C18 C21 C22 C23 -179.5(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C22 C21 C26 C25 0.4(5) . . . . ?
C18 C21 C26 C25 179.5(3) . . . . ?
C20 C19 C27 C32 52.4(5) . . . . ?
C18 C19 C27 C32 -127.1(4) . . . . ?
C20 C19 C27 C28 -126.8(4) . . . . ?
C18 C19 C27 C28 53.7(5) . . . . ?
C32 C27 C28 C29 -1.4(5) . . . . ?
C19 C27 C28 C29 177.8(3) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C28 C27 C32 C31 1.8(5) . . . . ?
C19 C27 C32 C31 -177.4(3) . . . . ?
C30 C31 C32 C27 -1.3(6) . . . . ?
N1 C20 C33 C34 -148.8(3) . . . . ?
C19 C20 C33 C34 31.8(5) . . . . ?
N1 C20 C33 C38 32.2(4) . . . . ?
C19 C20 C33 C38 -147.2(3) . . . . ?
C38 C33 C34 C35 1.3(5) . . . . ?
C20 C33 C34 C35 -177.7(3) . . . . ?
C33 C34 C35 C36 -2.3(5) . . . . ?
C33 C34 C35 C39 177.5(3) . . . . ?
C34 C35 C36 C37 2.2(5) . . . . ?
C39 C35 C36 C37 -177.5(3) . . . . ?
C34 C35 C36 O3 175.4(3) . . . . ?
C39 C35 C36 O3 -4.4(5) . . . . ?
C47 O3 C36 C37 -94.0(4) . . . . ?
C47 O3 C36 C35 92.4(4) . . . . ?
C35 C36 C37 C38 -1.1(5) . . . . ?
O3 C36 C37 C38 -174.4(3) . . . . ?
C35 C36 C37 C43 178.0(3) . . . . ?
O3 C36 C37 C43 4.7(5) . . . . ?
C34 C33 C38 C37 -0.1(5) . . . . ?
C20 C33 C38 C37 179.0(3) . . . . ?
C36 C37 C38 C33 0.0(4) . . . . ?
C43 C37 C38 C33 -179.1(3) . . . . ?
C34 C35 C39 C42B 125.0(7) . . . . ?
C36 C35 C39 C42B -55.3(8) . . . . ?
C34 C35 C39 C40A -34.7(7) . . . . ?
C36 C35 C39 C40A 145.1(6) . . . . ?
C34 C35 C39 C41A -166.1(6) . . . . ?
C36 C35 C39 C41A 13.7(8) . . . . ?
C34 C35 C39 C40B -5.4(7) . . . . ?
C36 C35 C39 C40B 174.3(6) . . . . ?
C34 C35 C39 C42A 81.1(5) . . . . ?
C36 C35 C39 C42A -99.2(6) . . . . ?
C34 C35 C39 C41B -118.3(7) . . . . ?
C36 C35 C39 C41B 61.4(7) . . . . ?
C38 C37 C43 C45C -121.9(10) . . . . ?
C36 C37 C43 C45C 59.0(11) . . . . ?
C38 C37 C43 C45B -71.3(11) . . . . ?
C36 C37 C43 C45B 109.6(11) . . . . ?
C38 C37 C43 C44A 132.6(8) . . . . ?
C36 C37 C43 C44A -46.5(9) . . . . ?
C38 C37 C43 C46A 15.3(8) . . . . ?
C36 C37 C43 C46A -163.8(8) . . . . ?
C38 C37 C43 C46B 62.3(10) . . . . ?
C36 C37 C43 C46B -116.7(10) . . . . ?
C38 C37 C43 C44C 111.2(9) . . . . ?
C36 C37 C43 C44C -67.8(9) . . . . ?
C38 C37 C43 C45A -101.1(6) . . . . ?
C36 C37 C43 C45A 79.8(6) . . . . ?
C38 C37 C43 C44B 168.5(8) . . . . ?
C36 C37 C43 C44B -10.5(8) . . . . ?
C38 C37 C43 C46C -3.4(7) . . . . ?
C36 C37 C43 C46C 177.6(6) . . . . ?
C36 O3 C47 O4 -4.2(6) . . . . ?
C36 O3 C47 C48 175.2(4) . . . . ?
C61 C62 C63 C64 -173(2) . . . . ?
C62 C63 C64 C65 129(3) . . . . ?
C63 C64 C65 C66 149(3) . . . . ?
