#------------------------------------------------------------------------------
#$Date: 2018-04-19 14:26:25 +0300 (Thu, 19 Apr 2018) $
#$Revision: 207393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/15/7121531.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_7121531
loop_
_publ_author_name
'Mateus, Pedro'
'Wicher, Barbara'
'Ferrand, Yann'
'Huc, Ivan'
_publ_section_title
;
 Carbohydrate binding through first- and second-sphere coordination within
 aromatic oligoamide metallofoldamers
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC02360C
_journal_year                    2018
_chemical_formula_moiety
'C199 H197 N41 O34 Cu, C6 H12 O6, 3(H2 O), 2(C F3 O3 S), C H4 O, 5.5(C H Cl3)'
_chemical_formula_sum            'C213.5 H224.5 Cl16.5 Cu F6 N41 O50 S2'
_chemical_formula_weight         4991.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-03-23 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                115.13(3)
_cell_angle_beta                 109.03(3)
_cell_angle_gamma                92.21(3)
_cell_formula_units_Z            2
_cell_length_a                   22.943(5)
_cell_length_b                   25.222(5)
_cell_length_c                   27.356(6)
_cell_measurement_reflns_used    60570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      0.80
_cell_volume                     13255(7)
_computing_cell_refinement       'XDS (W. Kabsch, 2010)'
_computing_data_collection       'X-nemo ESRF FIP'
_computing_data_reduction        'XDS (W. Kabsch, 2010)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  BM30
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7222
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            164227
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.222
_diffrn_reflns_theta_max         25.222
_diffrn_reflns_theta_min         0.948
_diffrn_source                   'ESRF FIP, BM30'
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       plate
_exptl_crystal_F_000             5176
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2981
_refine_ls_number_reflns         42281
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0905
_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)+(0.1690P)²+38.3811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2660
_refine_ls_wR_factor_ref         0.2792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34417
_reflns_number_total             42281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc02360c2.cif
_cod_data_source_block           L2Cu_man_sq
_cod_original_cell_volume        13255(6)
_cod_original_formula_sum        'C213.50 H224.50 Cl16.50 Cu F6 N41 O50 S2'
_cod_database_code               7121531
_shelx_shelxl_version_number     2016/4
_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   0.966
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.11099(2) 0.32773(2) 0.49692(3) 0.02981(15) Uani 1 1 d . . . . .
C1A C 0.0701(2) -0.0177(2) 0.3865(3) 0.0423(12) Uani 1 1 d . . . . .
C2A C 0.0331(3) -0.0282(3) 0.3322(3) 0.0509(14) Uani 1 1 d . . . . .
H2A H 0.043658 -0.046936 0.304675 0.061 Uiso 1 1 calc R U . . .
C3A C -0.0232(3) -0.0072(3) 0.3225(3) 0.0543(15) Uani 1 1 d . . . . .
H3A H -0.048877 -0.014202 0.284372 0.065 Uiso 1 1 calc R U . . .
C4A C -0.0409(3) 0.0232(3) 0.3682(3) 0.0494(14) Uani 1 1 d . . . . .
H4A H -0.079879 0.035901 0.361275 0.059 Uiso 1 1 calc R U . . .
C5A C -0.0025(2) 0.0360(2) 0.4252(3) 0.0411(12) Uani 1 1 d . . . . .
C6A C -0.0184(2) 0.0704(2) 0.4738(3) 0.0427(13) Uani 1 1 d . . . . .
C7A C 0.0200(2) 0.0807(2) 0.5284(3) 0.0420(12) Uani 1 1 d . . . . .
H7A H 0.009226 0.101830 0.561268 0.050 Uiso 1 1 calc R U . . .
C8A C 0.0754(2) 0.0592(2) 0.5341(3) 0.0407(12) Uani 1 1 d . . . . .
C9A C 0.0551(2) 0.0154(2) 0.4361(3) 0.0397(12) Uani 1 1 d . . . . .
C10A C 0.1192(2) 0.0732(2) 0.5949(3) 0.0414(12) Uani 1 1 d . . . . .
C11A C 0.2244(2) 0.0586(2) 0.6432(3) 0.0413(12) Uani 1 1 d . . . . .
C12A C 0.2222(3) 0.0661(2) 0.6956(3) 0.0475(13) Uani 1 1 d . . . . .
H12A H 0.185454 0.074697 0.703760 0.057 Uiso 1 1 calc R U . . .
C13A C 0.2743(3) 0.0611(3) 0.7366(3) 0.0489(13) Uani 1 1 d . . . . .
H13A H 0.272254 0.066992 0.772640 0.059 Uiso 1 1 calc R U . . .
C14A C 0.3279(3) 0.0481(3) 0.7269(3) 0.0482(13) Uani 1 1 d . . . . .
H14A H 0.361874 0.043906 0.755302 0.058 Uiso 1 1 calc R U . . .
C15A C 0.3323(3) 0.0409(2) 0.6742(2) 0.0405(12) Uani 1 1 d . . . . .
C16A C 0.3847(3) 0.0260(2) 0.6591(3) 0.0429(12) Uani 1 1 d . . . . .
C17A C 0.3845(3) 0.0170(2) 0.6061(3) 0.0446(13) Uani 1 1 d . . . . .
H17A H 0.419058 0.005483 0.595101 0.054 Uiso 1 1 calc R U . . .
C18A C 0.3307(2) 0.0256(2) 0.5681(2) 0.0395(12) Uani 1 1 d . . . . .
C19A C 0.2811(2) 0.0470(2) 0.6323(2) 0.0406(12) Uani 1 1 d . . . . .
C20A C 0.3311(3) 0.0185(3) 0.5108(3) 0.0456(13) Uani 1 1 d . . . . .
C21A C 0.2786(2) 0.0497(2) 0.4350(2) 0.0421(12) Uani 1 1 d . . . . .
C22A C 0.3099(3) 0.0264(3) 0.3984(3) 0.0513(14) Uani 1 1 d . . . . .
H22A H 0.345255 0.009601 0.409322 0.062 Uiso 1 1 calc R U . . .
C23A C 0.2896(3) 0.0275(3) 0.3443(3) 0.0550(15) Uani 1 1 d . . . . .
H23A H 0.312307 0.011961 0.319610 0.066 Uiso 1 1 calc R U . . .
C24A C 0.2385(3) 0.0502(3) 0.3262(3) 0.0534(15) Uani 1 1 d . . . . .
H24A H 0.224921 0.048827 0.288839 0.064 Uiso 1 1 calc R U . . .
C25A C 0.2060(3) 0.0756(2) 0.3636(3) 0.0444(13) Uani 1 1 d . . . . .
C26A C 0.1520(3) 0.1002(3) 0.3487(2) 0.0469(14) Uani 1 1 d . . . . .
C27A C 0.1244(3) 0.1249(2) 0.3879(3) 0.0442(13) Uani 1 1 d . . . . .
H27A H 0.087431 0.140119 0.378130 0.053 Uiso 1 1 calc R U . . .
C28A C 0.1516(2) 0.1276(2) 0.4428(2) 0.0411(12) Uani 1 1 d . . . . .
C29A C 0.2275(2) 0.0776(2) 0.4192(2) 0.0405(12) Uani 1 1 d . . . . .
C30A C 0.1247(2) 0.1584(2) 0.4873(2) 0.0372(12) Uani 1 1 d . . . . .
C31A C 0.1524(2) 0.2047(2) 0.5938(2) 0.0348(11) Uani 1 1 d . . . . .
C32A C 0.0982(2) 0.2277(2) 0.5972(3) 0.0410(13) Uani 1 1 d . . . . .
H32A H 0.066450 0.226001 0.563625 0.049 Uiso 1 1 calc R U . . .
C33A C 0.0924(2) 0.2526(2) 0.6502(3) 0.0451(13) Uani 1 1 d . . . . .
H33A H 0.056488 0.268946 0.653525 0.054 Uiso 1 1 calc R U . . .
C34A C 0.1381(2) 0.2544(2) 0.6991(3) 0.0445(13) Uani 1 1 d . . . . .
H34A H 0.134155 0.270421 0.735898 0.053 Uiso 1 1 calc R U . . .
C35A C 0.1910(2) 0.2308(2) 0.6907(2) 0.0397(12) Uani 1 1 d . . . . .
C36A C 0.2395(3) 0.2286(2) 0.7849(3) 0.0450(13) Uani 1 1 d . . . . .
C37A C 0.5983(2) 0.1600(2) 0.8274(2) 0.0389(11) Uani 1 1 d . . . . .
C38A C 0.6510(2) 0.1449(3) 0.5354(2) 0.0427(12) Uani 1 1 d . . . . .
C39A C 0.3396(2) 0.1891(2) 0.4063(2) 0.0303(10) Uani 1 1 d . . . . .
C40A C 0.2066(2) 0.2350(2) 0.3347(2) 0.0332(11) Uani 1 1 d . . . . .
C41A C 0.1571(2) 0.4004(2) 0.7205(2) 0.0319(10) Uani 1 1 d . . . . .
C42A C 0.3132(2) 0.3783(2) 0.7718(2) 0.0327(10) Uani 1 1 d . . . . .
C43A C 0.6136(2) 0.3093(2) 0.8859(2) 0.0335(10) Uani 1 1 d . . . . .
C44A C 0.6817(2) 0.2969(2) 0.6037(2) 0.0372(11) Uani 1 1 d . . . . .
C45A C 0.3357(2) 0.3647(2) 0.4400(2) 0.0300(10) Uani 1 1 d . . . . .
C46A C 0.2046(2) 0.5085(2) 0.6553(2) 0.0293(10) Uani 1 1 d . . . . .
C47A C 0.2335(2) 0.5232(2) 0.7189(2) 0.0295(10) Uani 1 1 d . . . . .
C48A C 0.1977(2) 0.5429(2) 0.7536(2) 0.0326(10) Uani 1 1 d . . . . .
H48A H 0.157131 0.550720 0.738947 0.039 Uiso 1 1 calc R U . . .
C49A C 0.2235(2) 0.5506(2) 0.8099(2) 0.0322(10) Uani 1 1 d . . . . .
C50A C 0.2845(2) 0.5405(2) 0.8306(2) 0.0344(10) Uani 1 1 d . . . . .
C51A C 0.3132(2) 0.5476(2) 0.8884(2) 0.0386(11) Uani 1 1 d . . . . .
H51A H 0.290799 0.557361 0.913705 0.046 Uiso 1 1 calc R U . . .
C52A C 0.3742(3) 0.5399(3) 0.9065(2) 0.0438(12) Uani 1 1 d . . . . .
H52A H 0.393326 0.543929 0.944701 0.053 Uiso 1 1 calc R U . . .
C53A C 0.4089(2) 0.5264(2) 0.8711(2) 0.0403(12) Uani 1 1 d . . . . .
H53A H 0.451120 0.522075 0.885607 0.048 Uiso 1 1 calc R U . . .
C54A C 0.3826(2) 0.5194(2) 0.8148(2) 0.0341(10) Uani 1 1 d . . . . .
C55A C 0.3182(2) 0.5247(2) 0.7932(2) 0.0297(10) Uani 1 1 d . . . . .
C56A C 0.4698(2) 0.4871(2) 0.7835(2) 0.0332(10) Uani 1 1 d . . . . .
C57A C 0.5006(2) 0.4857(2) 0.7420(2) 0.0308(10) Uani 1 1 d . . . . .
C58A C 0.5604(2) 0.4708(2) 0.7535(2) 0.0334(10) Uani 1 1 d . . . . .
H58A H 0.578694 0.462572 0.785387 0.040 Uiso 1 1 calc R U . . .
C59A C 0.5920(2) 0.4682(2) 0.7180(2) 0.0331(10) Uani 1 1 d . . . . .
C60A C 0.5623(2) 0.4778(2) 0.6688(2) 0.0313(10) Uani 1 1 d . . . . .
C61A C 0.5901(2) 0.4738(2) 0.6288(2) 0.0347(11) Uani 1 1 d . . . . .
H61A H 0.630421 0.463881 0.633818 0.042 Uiso 1 1 calc R U . . .
C62A C 0.5595(2) 0.4842(2) 0.5829(2) 0.0337(10) Uani 1 1 d . . . . .
H62A H 0.578316 0.480278 0.555615 0.040 Uiso 1 1 calc R U . . .
C63A C 0.5002(2) 0.5007(2) 0.5751(2) 0.0307(10) Uani 1 1 d . . . . .
H63A H 0.479634 0.508023 0.542996 0.037 Uiso 1 1 calc R U . . .
C64A C 0.4722(2) 0.5062(2) 0.6145(2) 0.0289(10) Uani 1 1 d . . . . .
C65A C 0.5019(2) 0.49349(19) 0.6619(2) 0.0283(9) Uani 1 1 d . . . . .
C66A C 0.3812(2) 0.5460(2) 0.5753(2) 0.0302(10) Uani 1 1 d . . . . .
C67A C 0.3327(2) 0.5786(2) 0.5952(2) 0.0305(10) Uani 1 1 d . . . . .
C68A C 0.2872(2) 0.5909(2) 0.5543(2) 0.0327(10) Uani 1 1 d . . . . .
H68A H 0.288248 0.581154 0.517014 0.039 Uiso 1 1 calc R U . . .
C69A C 0.2412(2) 0.6178(2) 0.5713(2) 0.0350(11) Uani 1 1 d . . . . .
C70A C 0.2439(2) 0.6367(2) 0.6291(2) 0.0354(11) Uani 1 1 d . . . . .
C71A C 0.1995(2) 0.6673(2) 0.6488(3) 0.0403(12) Uani 1 1 d . . . . .
H71A H 0.166038 0.674816 0.622776 0.048 Uiso 1 1 calc R U . . .
C72A C 0.2040(3) 0.6861(2) 0.7048(3) 0.0463(13) Uani 1 1 d . . . . .
H72A H 0.173475 0.705998 0.717533 0.056 Uiso 1 1 calc R U . . .
C73A C 0.2539(2) 0.6760(2) 0.7435(3) 0.0405(12) Uani 1 1 d . . . . .
H73A H 0.257201 0.689353 0.782633 0.049 Uiso 1 1 calc R U . . .
C74A C 0.2979(2) 0.6472(2) 0.7257(2) 0.0351(11) Uani 1 1 d . . . . .
C75A C 0.2947(2) 0.6253(2) 0.6678(2) 0.0319(10) Uani 1 1 d . . . . .
N1A N 0.1267(2) -0.0445(2) 0.3909(2) 0.0474(11) Uani 1 1 d . . . . .
N2A N 0.0948(2) 0.02863(18) 0.4912(2) 0.0397(10) Uani 1 1 d . . . . .
N3A N 0.1749(2) 0.05707(19) 0.5962(2) 0.0414(10) Uani 1 1 d . . . . .
H3AA H 0.180708 0.043838 0.563135 0.050 Uiso 1 1 calc R U . . .
N4A N 0.2807(2) 0.03994(19) 0.5799(2) 0.0400(10) Uani 1 1 d . . . . .
N5A N 0.2927(2) 0.0493(2) 0.4889(2) 0.0404(10) Uani 1 1 d . . . . .
H5A H 0.274136 0.071904 0.511351 0.049 Uiso 1 1 calc R U . . .
N6A N 0.20111(18) 0.10412(19) 0.45870(19) 0.0374(9) Uani 1 1 d . . . . .
N7A N 0.16326(18) 0.17555(19) 0.5425(2) 0.0376(10) Uani 1 1 d . . . . .
H7AA H 0.200958 0.167185 0.546975 0.045 Uiso 1 1 calc R U . . .
N8A N 0.19839(18) 0.20752(18) 0.6407(2) 0.0360(10) Uani 1 1 d . . . . .
N9A N 0.2415(2) 0.2296(2) 0.7365(2) 0.0409(10) Uani 1 1 d . . . . .
H9A H 0.278336 0.229478 0.733023 0.049 Uiso 1 1 calc R U . . .
N10A N 0.3438(2) 0.20867(19) 0.79757(19) 0.0384(10) Uani 1 1 d . . . . .
N11A N 0.4421(2) 0.18809(19) 0.80380(18) 0.0372(9) Uani 1 1 d . . . . .
N12A N 0.53880(19) 0.16937(19) 0.80537(19) 0.0380(10) Uani 1 1 d . . . . .
H12B H 0.529765 0.175731 0.774738 0.046 Uiso 1 1 calc R U . . .
N13A N 0.61409(18) 0.15671(18) 0.74279(18) 0.0355(9) Uani 1 1 d . . . . .
N14A N 0.62533(18) 0.15232(18) 0.66075(18) 0.0352(9) Uani 1 1 d . . . . .
N15A N 0.62886(19) 0.1491(2) 0.57786(19) 0.0398(10) Uani 1 1 d . . . . .
H15A H 0.591067 0.157342 0.572901 0.048 Uiso 1 1 calc R U . . .
N16A N 0.54830(19) 0.15988(19) 0.48812(19) 0.0368(9) Uani 1 1 d . . . . .
C17V C 0.4456(2) 0.1732(2) 0.4431(2) 0.0335(10) Uani 1 1 d . . . . .
N18A N 0.30080(18) 0.20901(18) 0.37110(18) 0.0332(9) Uani 1 1 d . . . . .
H18A H 0.310809 0.211305 0.343520 0.040 Uiso 1 1 calc R U . . .
N19A N 0.24625(17) 0.22564(18) 0.37776(18) 0.0328(9) Uani 1 1 d . . . . .
H19A H 0.237780 0.229918 0.408213 0.039 Uiso 1 1 calc R U . . .
N20A N 0.15428(18) 0.27564(17) 0.40145(17) 0.0306(9) Uani 1 1 d . . . . .
N21A N 0.11286(17) 0.30569(17) 0.41960(19) 0.0326(9) Uani 1 1 d . . . . .
N22A N 0.04985(17) 0.37010(17) 0.47095(18) 0.0320(9) Uani 1 1 d . . . . .
N23A N 0.10009(17) 0.37679(17) 0.57103(18) 0.0315(9) Uani 1 1 d . . . . .
N24A N 0.13318(17) 0.37576(17) 0.62008(18) 0.0313(9) Uani 1 1 d . . . . .
N25A N 0.21224(17) 0.38475(18) 0.71880(19) 0.0330(9) Uani 1 1 d . . . . .
H25A H 0.222224 0.377715 0.688468 0.040 Uiso 1 1 calc R U . . .
N26A N 0.25311(18) 0.38002(19) 0.76703(19) 0.0346(9) Uani 1 1 d . . . . .
H26A H 0.239915 0.378257 0.793220 0.041 Uiso 1 1 calc R U . . .
C27V C 0.4136(2) 0.3592(2) 0.8189(2) 0.0321(10) Uani 1 1 d . . . . .
N28A N 0.51323(17) 0.33592(17) 0.85489(18) 0.0313(9) Uani 1 1 d . . . . .
N29A N 0.61606(17) 0.31123(18) 0.83756(18) 0.0327(9) Uani 1 1 d . . . . .
H29A H 0.582021 0.318655 0.817051 0.039 Uiso 1 1 calc R U . . .
N30A N 0.64753(16) 0.30766(17) 0.76661(18) 0.0305(8) Uani 1 1 d . . . . .
N31A N 0.66864(17) 0.30299(18) 0.68930(19) 0.0337(9) Uani 1 1 d . . . . .
N32A N 0.62225(18) 0.30904(18) 0.58990(19) 0.0343(9) Uani 1 1 d . . . . .
H32B H 0.603557 0.312282 0.614186 0.041 Uiso 1 1 calc R U . . .
N33A N 0.53068(17) 0.32516(17) 0.53784(18) 0.0300(8) Uani 1 1 d . . . . .
N34A N 0.43616(17) 0.34408(17) 0.48970(17) 0.0292(8) Uani 1 1 d . . . . .
N35A N 0.32673(17) 0.39231(17) 0.49122(17) 0.0294(8) Uani 1 1 d . . . . .
H35A H 0.356691 0.395022 0.522566 0.035 Uiso 1 1 calc R U . . .
N36A N 0.27625(17) 0.43462(17) 0.55289(17) 0.0277(8) Uani 1 1 d . . . . .
N37A N 0.23919(16) 0.47951(18) 0.62476(17) 0.0295(8) Uani 1 1 d . . . . .
H37A H 0.272506 0.470819 0.644789 0.035 Uiso 1 1 calc R U . . .
N38A N 0.29216(17) 0.51504(17) 0.73697(17) 0.0277(8) Uani 1 1 d . . . . .
N39A N 0.41552(18) 0.50844(19) 0.77774(18) 0.0344(9) Uani 1 1 d . . . . .
H39A H 0.399776 0.515983 0.747982 0.041 Uiso 1 1 calc R U . . .
N40A N 0.47156(17) 0.49771(17) 0.69878(17) 0.0285(8) Uani 1 1 d . . . . .
N41A N 0.41662(17) 0.52748(17) 0.61350(18) 0.0306(8) Uani 1 1 d . . . . .
H41A H 0.402955 0.529043 0.640533 0.037 Uiso 1 1 calc R U . . .
N42A N 0.33732(17) 0.59387(17) 0.64873(18) 0.0304(9) Uani 1 1 d . . . . .
N43A N 0.3499(2) 0.64155(18) 0.77142(19) 0.0354(9) Uani 1 1 d . . . . .
O1A O 0.1478(2) -0.0540(2) 0.3530(2) 0.0643(12) Uani 1 1 d . . . . .
O2A O 0.1502(2) -0.0552(2) 0.4313(2) 0.0676(13) Uani 1 1 d . . . . .
O3A O 0.10342(18) 0.09590(17) 0.63650(19) 0.0485(9) Uani 1 1 d . . . . .
O4A O 0.3635(2) -0.0119(2) 0.4877(2) 0.0656(13) Uani 1 1 d . . . . .
O5A O 0.07028(16) 0.16718(16) 0.47322(18) 0.0472(9) Uani 1 1 d . . . . .
O6A O 0.19672(19) 0.2389(2) 0.80247(19) 0.0546(10) Uani 1 1 d . . . . .
O7A O 0.61877(17) 0.15586(18) 0.87264(17) 0.0471(9) Uani 1 1 d . . . . .
O8A O 0.70261(18) 0.1364(2) 0.5360(2) 0.0573(11) Uani 1 1 d . . . . .
O9A O 0.32734(15) 0.18281(15) 0.44419(15) 0.0355(8) Uani 1 1 d . . . . .
O10A O 0.21171(16) 0.22170(16) 0.28817(16) 0.0394(8) Uani 1 1 d . . . . .
O11A O 0.14176(15) 0.41326(17) 0.76216(16) 0.0419(9) Uani 1 1 d . . . . .
O12A O 0.33302(17) 0.3829(2) 0.73691(18) 0.0499(10) Uani 1 1 d . . . . .
O13A O 0.65438(15) 0.29781(16) 0.91953(16) 0.0400(8) Uani 1 1 d . . . . .
O14A O 0.71397(17) 0.2896(2) 0.57452(18) 0.0509(10) Uani 1 1 d . . . . .
O15A O 0.29545(16) 0.35259(15) 0.39248(15) 0.0373(8) Uani 1 1 d . . . . .
O16A O 0.15400(14) 0.52099(15) 0.63488(15) 0.0338(7) Uani 1 1 d . . . . .
O17A O 0.49401(16) 0.47063(17) 0.82027(16) 0.0404(8) Uani 1 1 d . . . . .
O18A O 0.38636(15) 0.53900(15) 0.53023(15) 0.0353(8) Uani 1 1 d . . . . .
O19A O 0.39774(16) 0.62896(18) 0.76308(16) 0.0438(9) Uani 1 1 d . . . . .
O20A O 0.34251(17) 0.65078(16) 0.81661(16) 0.0434(8) Uani 1 1 d . . . . .
C1B C 0.2971(3) 0.2118(2) 0.8167(2) 0.0419(12) Uani 1 1 d . . . . .
C2B C 0.2947(3) 0.1975(3) 0.8601(3) 0.0464(13) Uani 1 1 d . . . . .
H2B H 0.259827 0.202043 0.871902 0.056 Uiso 1 1 calc R U . . .
C3B C 0.3441(3) 0.1769(3) 0.8849(3) 0.0449(13) Uani 1 1 d . . . . .
C4B C 0.3958(3) 0.1733(2) 0.8670(2) 0.0406(12) Uani 1 1 d . . . . .
C5B C 0.4493(3) 0.1518(3) 0.8887(3) 0.0462(13) Uani 1 1 d . . . . .
H5B H 0.451542 0.138524 0.916853 0.055 Uiso 1 1 calc R U . . .
C6B C 0.4969(3) 0.1500(3) 0.8701(2) 0.0447(13) Uani 1 1 d . . . . .
H6B H 0.533122 0.136127 0.885120 0.054 Uiso 1 1 calc R U . . .
C7B C 0.4916(2) 0.1697(2) 0.8268(2) 0.0373(11) Uani 1 1 d . . . . .
C8B C 0.3936(2) 0.1901(2) 0.8234(2) 0.0379(11) Uani 1 1 d . . . . .
C9B C 0.6375(2) 0.1529(2) 0.7919(2) 0.0377(11) Uani 1 1 d . . . . .
C10B C 0.6974(2) 0.1401(2) 0.8131(2) 0.0417(12) Uani 1 1 d . . . . .
H10B H 0.711728 0.138388 0.848992 0.050 Uiso 1 1 calc R U . . .
C11B C 0.7338(3) 0.1304(3) 0.7815(3) 0.0471(13) Uani 1 1 d . . . . .
C12B C 0.7109(2) 0.1329(2) 0.7271(2) 0.0407(12) Uani 1 1 d . . . . .
C13B C 0.7428(2) 0.1214(2) 0.6895(2) 0.0433(13) Uani 1 1 d . . . . .
H13B H 0.782793 0.110829 0.699078 0.052 Uiso 1 1 calc R U . . .
C14B C 0.7173(2) 0.1253(3) 0.6392(3) 0.0432(12) Uani 1 1 d . . . . .
H14B H 0.738551 0.117080 0.612984 0.052 Uiso 1 1 calc R U . . .
C15B C 0.6575(2) 0.1423(2) 0.6268(2) 0.0368(11) Uani 1 1 d . . . . .
C16B C 0.6504(2) 0.1472(2) 0.7105(2) 0.0370(11) Uani 1 1 d . . . . .
C17B C 0.6040(2) 0.1530(2) 0.4867(2) 0.0398(12) Uani 1 1 d . . . . .
C18B C 0.6251(2) 0.1544(3) 0.4443(2) 0.0431(12) Uani 1 1 d . . . . .
H18B H 0.666233 0.148789 0.445905 0.052 Uiso 1 1 calc R U . . .
C19B C 0.5852(2) 0.1638(3) 0.4011(3) 0.0437(12) Uani 1 1 d . . . . .
C20B C 0.5223(2) 0.1690(2) 0.3981(2) 0.0347(11) Uani 1 1 d . . . . .
C21B C 0.4767(2) 0.1755(2) 0.3533(2) 0.0367(11) Uani 1 1 d . . . . .
H21B H 0.487208 0.177527 0.323228 0.044 Uiso 1 1 calc R U . . .
C22B C 0.4172(2) 0.1791(2) 0.3530(2) 0.0329(10) Uani 1 1 d . . . . .
C23B C 0.4012(2) 0.1798(2) 0.3989(2) 0.0299(10) Uani 1 1 d . . . . .
C24B C 0.5066(2) 0.1668(2) 0.4437(2) 0.0333(10) Uani 1 1 d . . . . .
C25B C 0.1552(2) 0.2653(2) 0.3505(2) 0.0307(10) Uani 1 1 d . . . . .
C26B C 0.1125(2) 0.2824(2) 0.3125(2) 0.0339(10) Uani 1 1 d . . . . .
H26B H 0.113302 0.273127 0.275309 0.041 Uiso 1 1 calc R U . . .
C27B C 0.0696(2) 0.3131(2) 0.3312(2) 0.0354(11) Uani 1 1 d . . . . .
H27B H 0.039378 0.325353 0.307156 0.042 Uiso 1 1 calc R U . . .
C28B C 0.0715(2) 0.3254(2) 0.3856(2) 0.0319(10) Uani 1 1 d . . . . .
C29B C 0.0322(2) 0.3618(2) 0.4162(2) 0.0319(10) Uani 1 1 d . . . . .
C30B C -0.0160(2) 0.3862(2) 0.3947(2) 0.0364(11) Uani 1 1 d . . . . .
H30B H -0.028381 0.381047 0.356007 0.044 Uiso 1 1 calc R U . . .
C31B C -0.0463(2) 0.4186(2) 0.4306(2) 0.0372(11) Uani 1 1 d . . . . .
H31B H -0.080349 0.435022 0.416113 0.045 Uiso 1 1 calc R U . . .
C32B C -0.0274(2) 0.4272(2) 0.4879(2) 0.0346(11) Uani 1 1 d . . . . .
H32C H -0.047722 0.449754 0.512796 0.042 Uiso 1 1 calc R U . . .
C33B C 0.0219(2) 0.4018(2) 0.5073(2) 0.0311(10) Uani 1 1 d . . . . .
C34B C 0.0509(2) 0.4045(2) 0.5661(2) 0.0308(10) Uani 1 1 d . . . . .
C35B C 0.0321(2) 0.4323(2) 0.6127(2) 0.0338(11) Uani 1 1 d . . . . .
H35B H -0.002235 0.452214 0.609608 0.041 Uiso 1 1 calc R U . . .
C36B C 0.0648(2) 0.4299(2) 0.6636(2) 0.0343(11) Uani 1 1 d . . . . .
H36B H 0.052755 0.446724 0.696267 0.041 Uiso 1 1 calc R U . . .
C37B C 0.1165(2) 0.4019(2) 0.6656(2) 0.0319(10) Uani 1 1 d . . . . .
C38B C 0.3554(2) 0.3687(2) 0.8212(2) 0.0304(10) Uani 1 1 d . . . . .
C39B C 0.3395(2) 0.3674(2) 0.8670(2) 0.0316(10) Uani 1 1 d . . . . .
C40B C 0.3813(2) 0.3549(2) 0.9083(2) 0.0344(10) Uani 1 1 d . . . . .
H40B H 0.370440 0.353856 0.938572 0.041 Uiso 1 1 calc R U . . .
C41B C 0.4403(2) 0.3438(2) 0.9053(2) 0.0326(10) Uani 1 1 d . . . . .
C42B C 0.4853(2) 0.3289(2) 0.9455(2) 0.0365(11) Uani 1 1 d . . . . .
C43B C 0.5410(2) 0.3187(2) 0.9397(2) 0.0347(11) Uani 1 1 d . . . . .
H43B H 0.571467 0.309073 0.966135 0.042 Uiso 1 1 calc R U . . .
C44B C 0.5527(2) 0.3227(2) 0.8940(2) 0.0326(10) Uani 1 1 d . . . . .
C45B C 0.4569(2) 0.3464(2) 0.8611(2) 0.0288(10) Uani 1 1 d . . . . .
C46B C 0.6631(2) 0.3035(2) 0.8152(2) 0.0318(10) Uani 1 1 d . . . . .
C47B C 0.7227(2) 0.2920(2) 0.8427(2) 0.0372(11) Uani 1 1 d . . . . .
H47B H 0.733206 0.291703 0.879163 0.045 Uiso 1 1 calc R U . . .
C48B C 0.7630(2) 0.2817(2) 0.8150(2) 0.0401(12) Uani 1 1 d . . . . .
H48B H 0.802473 0.273438 0.831898 0.048 Uiso 1 1 calc R U . . .
C49B C 0.7474(2) 0.2830(2) 0.7606(2) 0.0374(11) Uani 1 1 d . . . . .
C50B C 0.7844(2) 0.2701(2) 0.7264(2) 0.0395(12) Uani 1 1 d . . . . .
C51B C 0.7634(2) 0.2738(2) 0.6747(3) 0.0416(12) Uani 1 1 d . . . . .
H51B H 0.787105 0.264765 0.650531 0.050 Uiso 1 1 calc R U . . .
C52B C 0.7050(2) 0.2918(2) 0.6593(2) 0.0374(11) Uani 1 1 d . . . . .
C53B C 0.6885(2) 0.2983(2) 0.7391(2) 0.0331(10) Uani 1 1 d . . . . .
C54B C 0.5882(2) 0.3168(2) 0.5415(2) 0.0325(10) Uani 1 1 d . . . . .
C55B C 0.6147(2) 0.3170(2) 0.5015(2) 0.0371(11) Uani 1 1 d . . . . .
H55B H 0.656970 0.312585 0.507105 0.045 Uiso 1 1 calc R U . . .
C56B C 0.5789(2) 0.3235(2) 0.4557(2) 0.0388(11) Uani 1 1 d . . . . .
H56B H 0.595350 0.322742 0.427768 0.047 Uiso 1 1 calc R U . . .
C57B C 0.5166(2) 0.3316(2) 0.4488(2) 0.0322(10) Uani 1 1 d . . . . .
C58B C 0.4759(2) 0.3375(2) 0.4002(2) 0.0334(10) Uani 1 1 d . . . . .
C59B C 0.4164(2) 0.3468(2) 0.3984(2) 0.0348(11) Uani 1 1 d . . . . .
H59B H 0.387454 0.350337 0.366582 0.042 Uiso 1 1 calc R U . . .
C60B C 0.3999(2) 0.3509(2) 0.4444(2) 0.0308(10) Uani 1 1 d . . . . .
C61B C 0.4949(2) 0.3335(2) 0.4911(2) 0.0288(10) Uani 1 1 d . . . . .
C62B C 0.2747(2) 0.4167(2) 0.4990(2) 0.0284(10) Uani 1 1 d . . . . .
C63B C 0.2273(2) 0.4243(2) 0.4560(2) 0.0321(10) Uani 1 1 d . . . . .
H63B H 0.227222 0.411283 0.417907 0.038 Uiso 1 1 calc R U . . .
C64B C 0.1810(2) 0.4517(2) 0.4720(2) 0.0321(10) Uani 1 1 d . . . . .
H64B H 0.148459 0.458088 0.444270 0.038 Uiso 1 1 calc R U . . .
C65B C 0.1806(2) 0.4698(2) 0.5267(2) 0.0302(10) Uani 1 1 d . . . . .
H65B H 0.147839 0.487477 0.537054 0.036 Uiso 1 1 calc R U . . .
C66B C 0.2308(2) 0.4611(2) 0.5669(2) 0.0277(9) Uani 1 1 d . . . . .
O1W O 0.02470(15) 0.26249(16) 0.47354(16) 0.0402(8) Uani 1 1 d . . . . .
H1WA H 0.042812 0.234795 0.475711 0.060 Uiso 1 1 d R U . . .
H1WB H -0.006038 0.254035 0.442581 0.060 Uiso 1 1 d R U . . .
O2W O 0.17709(15) 0.29386(15) 0.52699(16) 0.0350(7) Uani 1 1 d . . . . .
H2WA H 0.202882 0.315182 0.561325 0.052 Uiso 1 1 d R U . . .
H2WB H 0.200642 0.281782 0.508335 0.052 Uiso 1 1 d R U . . .
C1C C -0.1217(3) 0.5544(3) 0.6992(2) 0.0408(12) Uani 1 1 d . . . . .
F1C F -0.14578(15) 0.59549(15) 0.68378(16) 0.0529(8) Uani 1 1 d . . . . .
F2C F -0.16491(16) 0.50484(16) 0.66974(19) 0.0611(10) Uani 1 1 d . . . . .
F3C F -0.11170(18) 0.57524(17) 0.75524(17) 0.0609(9) Uani 1 1 d . . . . .
O1C O -0.06828(16) 0.52034(17) 0.62494(16) 0.0426(9) Uani 1 1 d . . . . .
O2C O -0.00826(16) 0.60089(17) 0.71987(17) 0.0448(9) Uani 1 1 d . . . . .
O3C O -0.02901(17) 0.50033(16) 0.70822(16) 0.0415(8) Uani 1 1 d . . . . .
S1C S -0.04854(6) 0.54333(6) 0.68670(6) 0.0356(3) Uani 1 1 d . . . . .
C2C C -0.0828(3) 0.1359(3) 0.3219(3) 0.0622(18) Uani 1 1 d . . . . .
F4C F -0.0851(2) 0.09123(19) 0.2723(2) 0.0903(14) Uani 1 1 d . . . . .
F5C F -0.1319(2) 0.1224(2) 0.3316(2) 0.0848(13) Uani 1 1 d . . . . .
F6C F -0.0320(2) 0.14076(18) 0.3642(2) 0.0827(13) Uani 1 1 d . . . . .
O4C O -0.07888(19) 0.24959(18) 0.37353(18) 0.0527(10) Uani 1 1 d . . . . .
O5C O -0.0275(3) 0.2135(2) 0.3056(3) 0.0856(16) Uani 1 1 d . . . . .
O6C O -0.1411(2) 0.1932(2) 0.26940(19) 0.0620(12) Uani 1 1 d . . . . .
S2C S -0.08192(7) 0.20633(7) 0.31706(7) 0.0487(3) Uani 1 1 d . . . . .
C1M C 0.42694(19) 0.2791(2) 0.6176(2) 0.0282(9) Uani 1 1 d . . . . .
H1M H 0.435011 0.253719 0.581802 0.034 Uiso 1 1 calc R U . . .
C2M C 0.47735(19) 0.2791(2) 0.6708(2) 0.0306(10) Uani 1 1 d . . . . .
H2M H 0.472789 0.307818 0.707447 0.037 Uiso 1 1 calc R U . . .
C3M C 0.4708(2) 0.2159(2) 0.6650(2) 0.0319(10) Uani 1 1 d . . . . .
H3M H 0.481092 0.189052 0.631003 0.038 Uiso 1 1 calc R U . . .
C4M C 0.4033(2) 0.1916(2) 0.6548(2) 0.0330(10) Uani 1 1 d . . . . .
H4M H 0.399067 0.148635 0.646236 0.040 Uiso 1 1 calc R U . . .
C5M C 0.3584(2) 0.1957(2) 0.6018(2) 0.0332(10) Uani 1 1 d . . . . .
H5M H 0.367034 0.169771 0.566479 0.040 Uiso 1 1 calc R U . . .
C6M C 0.4283(2) 0.3422(2) 0.6246(2) 0.0324(10) Uani 1 1 d . . . . .
H6MA H 0.413930 0.365643 0.656394 0.039 Uiso 1 1 calc R U . . .
H6MB H 0.472280 0.361626 0.636052 0.039 Uiso 1 1 calc R U . . .
O1M O 0.36577(14) 0.25590(14) 0.61096(15) 0.0312(7) Uani 1 1 d . . . . .
O2M O 0.53623(15) 0.29815(18) 0.66998(17) 0.0438(9) Uani 1 1 d . . . . .
H2MA H 0.565696 0.301141 0.699579 0.066 Uiso 1 1 calc R U . . .
O3M O 0.51336(15) 0.21601(16) 0.71638(15) 0.0386(8) Uani 1 1 d . . . . .
H3MA H 0.542173 0.198592 0.708945 0.058 Uiso 1 1 calc R U . . .
O4M O 0.38517(15) 0.22316(16) 0.70200(15) 0.0381(8) Uani 1 1 d . . . . .
H4MA H 0.415876 0.233409 0.733472 0.057 Uiso 1 1 calc R U . . .
O5M O 0.29562(15) 0.17723(16) 0.59268(16) 0.0401(8) Uani 1 1 d . . . . .
H5MA H 0.293013 0.184017 0.624658 0.060 Uiso 1 1 calc R U . . .
O6M O 0.38980(14) 0.34330(15) 0.57286(15) 0.0335(7) Uani 1 1 d . . . . .
H6M H 0.410684 0.340232 0.551980 0.050 Uiso 1 1 calc R U . . .
O3W O 0.2678(2) 0.3222(2) 0.6253(2) 0.0628(11) Uani 1 1 d . . . . .
H3W H 0.284465 0.320716 0.656868 0.094 Uiso 1 1 calc R U . . .
C3W C 0.2880(7) 0.3772(7) 0.6328(6) 0.136(4) Uiso 1 1 d . . . . .
O4W O 0.27421(15) 0.26900(16) 0.49938(15) 0.0389(8) Uani 1 1 d . . . . .
H4WA H 0.306095 0.296606 0.522652 0.058 Uiso 1 1 d R U . . .
H4WB H 0.290375 0.241016 0.482372 0.058 Uiso 1 1 d R U . . .
C1_15 C 0.6656(6) 0.1744(6) 0.3640(5) 0.039(3) Uiso 0.455(14) 1 d D . P A 2
C2_15 C 0.6721(4) 0.1870(6) 0.3169(4) 0.047(4) Uiso 0.455(14) 1 d D . P A 2
C4_15 C 0.7381(5) 0.1825(8) 0.3186(7) 0.057(4) Uiso 0.455(14) 1 d D . P A 2
C3_15 C 0.6226(6) 0.1497(6) 0.2565(5) 0.064(5) Uiso 0.455(14) 1 d D . P A 2
CL1R_16 Cl 0.63792(9) 0.53871(8) 0.92073(7) 0.0697(5) Uani 1 1 d D . . . .
CL2R_16 Cl 0.66344(7) 0.45024(7) 0.96055(7) 0.0610(4) Uani 1 1 d D . . . .
CL3R_16 Cl 0.55571(7) 0.50282(8) 0.96739(6) 0.0567(4) Uani 1 1 d D . . . .
C1R_16 C 0.60440(10) 0.48007(11) 0.92773(12) 0.0480(13) Uani 1 1 d D . . . .
H1R_16 H 0.578025 0.447793 0.887724 0.058 Uiso 1 1 calc R U . . .
CL1R_17 Cl 0.74807(8) 0.21254(8) 0.99883(8) 0.0652(4) Uani 1 1 d D . . . .
CL2R_17 Cl 0.63287(9) 0.17524(9) 1.00710(8) 0.0725(5) Uani 1 1 d D . . . .
CL3R_17 Cl 0.68772(8) 0.30114(8) 1.06196(7) 0.0671(4) Uani 1 1 d D . . . .
C1R_17 C 0.67651(10) 0.23085(8) 1.00327(12) 0.0559(15) Uani 1 1 d D . . . .
H1_17 H 0.651581 0.232619 0.966624 0.067 Uiso 1 1 calc R U . . .
CL1R_18 Cl 0.67275(19) 0.01524(16) 0.98295(18) 0.1430(13) Uani 1 1 d D . . . .
CL2R_18 Cl 0.78892(14) 0.02211(11) 0.96667(12) 0.1095(8) Uani 1 1 d D . . . .
CL3R_18 Cl 0.68220(16) 0.04911(12) 0.89725(11) 0.1151(10) Uani 1 1 d D . . . .
C1R_18 C 0.72195(14) 0.0532(2) 0.96570(14) 0.104(3) Uani 1 1 d D . . . .
H2_18 H 0.735363 0.096239 0.995830 0.125 Uiso 1 1 calc R U . . .
CL1R_20 Cl 0.01844(7) 0.41657(10) 0.77791(10) 0.0769(6) Uani 1 1 d D . . . .
CL2R_20 Cl -0.11682(7) 0.39160(8) 0.74797(8) 0.0610(4) Uani 1 1 d D . . . .
CL3R_20 Cl -0.03433(10) 0.48133(14) 0.86187(9) 0.1052(9) Uani 1 1 d D . . . .
C1R_20 C -0.04704(8) 0.44614(11) 0.78761(10) 0.0595(17) Uani 1 1 d D . . . .
H3_20 H -0.051735 0.477041 0.773572 0.071 Uiso 1 1 calc R U . . .
CL1R_22 Cl 0.47017(14) 0.08486(13) 0.53918(15) 0.0556(7) Uani 0.5 1 d D . P . .
CL2R_22 Cl 0.46849(18) -0.0151(3) 0.43488(17) 0.097(2) Uani 0.5 1 d D . P . .
CL3R_22 Cl 0.5085(2) -0.0214(3) 0.5431(3) 0.103(2) Uani 0.5 1 d D . P . .
C1R_22 C 0.5064(3) 0.02559(16) 0.51075(15) 0.046(3) Uani 0.5 1 d D . P . .
H1X_22 H 0.551009 0.038161 0.516414 0.055 Uiso 0.5 1 d R U P . .
O1_1 O -0.07207(16) 0.09083(16) 0.46248(16) 0.0473(9) Uani 1 1 d D . . . .
C1_1 C -0.0892(2) 0.1255(2) 0.50962(18) 0.0512(14) Uani 1 1 d D . . . .
C2_1 C -0.14746(18) 0.14831(19) 0.4900(2) 0.0508(14) Uani 1 1 d D . . . .
C3_1 C -0.2020(2) 0.0972(2) 0.4441(3) 0.0603(17) Uani 1 1 d D . . . .
C4_1 C -0.1625(3) 0.1871(3) 0.5423(2) 0.0561(15) Uani 1 1 d D . . . .
O1_2 O 0.43422(16) 0.02255(18) 0.70139(17) 0.0484(9) Uani 1 1 d D . . . .
C1_2 C 0.48882(18) 0.0079(3) 0.6905(2) 0.0486(14) Uani 1 1 d D . . . .
C2_2 C 0.53652(19) 0.0068(2) 0.7428(2) 0.0532(14) Uani 1 1 d D . . . .
C3_2 C 0.5946(2) -0.0094(3) 0.7303(3) 0.0562(15) Uani 1 1 d D . . . .
C4_2 C 0.5094(3) -0.0342(3) 0.7607(3) 0.0548(15) Uani 1 1 d D . . . .
O1_3 O 0.13295(18) 0.0957(2) 0.29394(18) 0.0583(11) Uani 1 1 d D . . . .
C1_3 C 0.0734(2) 0.1065(3) 0.2692(2) 0.0631(18) Uani 1 1 d D . . . .
C2_3 C 0.0651(4) 0.1004(4) 0.2101(2) 0.090(3) Uani 1 1 d D . . . .
C3_3 C 0.0022(4) 0.1140(5) 0.1844(4) 0.114(4) Uani 1 1 d D . . . .
C4_3 C 0.0745(6) 0.0401(4) 0.1715(4) 0.125(4) Uani 1 1 d D . . . .
O1_4 O 0.34750(19) 0.1561(2) 0.92415(19) 0.0585(11) Uani 1 1 d D . . . .
C1_4 C 0.2952(2) 0.1520(3) 0.9395(3) 0.0690(19) Uani 1 1 d D . . . .
C2_4 C 0.3033(2) 0.1180(3) 0.9742(3) 0.0692(19) Uani 1 1 d D . . . .
C3_4 C 0.3627(3) 0.1465(4) 1.0286(3) 0.086(2) Uani 1 1 d D . . . .
C4_4 C 0.2466(3) 0.1139(4) 0.9899(3) 0.078(2) Uani 1 1 d D . . . .
O1_5 O 0.79278(18) 0.1180(2) 0.79591(17) 0.0585(11) Uani 1 1 d D . . . .
C1_5 C 0.8195(3) 0.1147(3) 0.8485(2) 0.071(2) Uani 1 1 d D . . . .
C2_5 C 0.8489(4) 0.1752(3) 0.9005(3) 0.099(3) Uani 1 1 d D . . . .
C3_5 C 0.8970(4) 0.2102(6) 0.8925(6) 0.136(5) Uani 1 1 d D . . . .
C4_5 C 0.8782(6) 0.1684(7) 0.9550(4) 0.137(5) Uani 1 1 d D . . . .
O1_6 O 0.59894(17) 0.1679(2) 0.35781(19) 0.0575(11) Uani 1 1 d D . . . .
C1_6 C 0.6543(3) 0.1491(5) 0.3516(4) 0.041(3) Uiso 0.545(14) 1 d D . P A 1
C2_6 C 0.6651(5) 0.1602(5) 0.3052(4) 0.062(4) Uiso 0.545(14) 1 d D . P A 1
C3_6 C 0.7275(5) 0.1460(8) 0.3017(7) 0.083(5) Uiso 0.545(14) 1 d D . P A 1
C4_6 C 0.6646(6) 0.2250(5) 0.3200(6) 0.069(4) Uiso 0.545(14) 1 d D . P A 1
O1_7 O 0.36993(15) 0.18200(16) 0.30812(12) 0.0369(8) Uani 1 1 d D . . . .
C1_7 C 0.37537(18) 0.1652(2) 0.25396(13) 0.0401(12) Uani 1 1 d D . . . .
C2_7 C 0.31127(18) 0.1551(3) 0.20916(18) 0.0526(15) Uani 1 1 d D . . . .
C3_7 C 0.3170(4) 0.1455(4) 0.1527(2) 0.081(2) Uani 1 1 d D . . . .
C4_7 C 0.2652(3) 0.1048(3) 0.2011(3) 0.0695(19) Uani 1 1 d D . . . .
O1_8 O 0.28155(15) 0.37817(16) 0.86700(14) 0.0377(8) Uani 1 1 d D . . . .
C1_8 C 0.25987(18) 0.3747(3) 0.9084(2) 0.0441(13) Uani 1 1 d D . . . .
C2_8 C 0.19319(19) 0.3839(2) 0.8947(2) 0.0511(14) Uani 1 1 d D . . . .
C3_8 C 0.1643(4) 0.3674(4) 0.9301(4) 0.086(3) Uani 1 1 d D . . . .
C4_8 C 0.1883(3) 0.4465(2) 0.9033(3) 0.0579(16) Uani 1 1 d D . . . .
O1_9 O 0.46680(16) 0.32390(18) 0.98588(15) 0.0437(9) Uani 1 1 d D . . . .
C1_9 C 0.5056(2) 0.3026(3) 1.0223(2) 0.0476(14) Uani 1 1 d D . . . .
C2_9 C 0.4694(2) 0.2892(3) 1.0540(2) 0.0613(18) Uani 1 1 d D . . . .
C3_9 C 0.4536(5) 0.3457(3) 1.0923(3) 0.096(3) Uani 1 1 d D . . . .
C4_9 C 0.5064(3) 0.2595(3) 1.0882(3) 0.0583(16) Uani 1 1 d D . . . .
O1_10 O 0.83877(15) 0.25310(18) 0.74689(17) 0.0468(9) Uani 1 1 d D . . . .
C1_10 C 0.8749(2) 0.2344(3) 0.7121(2) 0.0536(15) Uani 1 1 d D . . . .
C2_10 C 0.9325(2) 0.2161(2) 0.7411(2) 0.0555(16) Uani 1 1 d D . . . .
C3_10 C 0.9713(3) 0.2671(3) 0.8006(3) 0.074(2) Uani 1 1 d D . . . .
C4_10 C 0.9700(3) 0.1961(4) 0.7026(3) 0.074(2) Uani 1 1 d D . . . .
O1_11 O 0.49833(16) 0.33302(17) 0.35917(14) 0.0415(8) Uani 1 1 d D . . . .
C1_11 C 0.45838(19) 0.3375(2) 0.31024(16) 0.0424(12) Uani 1 1 d D . . . .
C2_11 C 0.4922(2) 0.3309(2) 0.26989(18) 0.0473(13) Uani 1 1 d D . . . .
C3_11 C 0.5093(4) 0.2703(2) 0.2471(3) 0.0687(19) Uani 1 1 d D . . . .
C4_11 C 0.4531(3) 0.3430(3) 0.2208(3) 0.0649(18) Uani 1 1 d D . . . .
O1_12 O 0.19362(14) 0.56732(16) 0.84784(16) 0.0405(8) Uani 1 1 d D . . . .
C1_12 C 0.13252(17) 0.5787(3) 0.8307(2) 0.0463(13) Uani 1 1 d D . . . .
C2_12 C 0.1092(3) 0.5953(4) 0.8796(2) 0.076(2) Uani 1 1 d D . . . .
C3_12 C 0.1539(4) 0.6485(6) 0.9343(4) 0.157(7) Uani 1 1 d D . . . .
C4_12 C 0.0462(3) 0.6129(5) 0.8636(4) 0.096(3) Uani 1 1 d D . . . .
O1_13 O 0.65074(14) 0.45786(16) 0.72694(14) 0.0376(8) Uani 1 1 d D . . . .
C1_13 C 0.68390(16) 0.4562(2) 0.77941(17) 0.0400(12) Uani 1 1 d D . . . .
C2_13 C 0.75169(16) 0.4541(2) 0.7876(2) 0.0425(12) Uani 1 1 d D . . . .
C3_13 C 0.7842(3) 0.5076(3) 0.7881(3) 0.0601(17) Uani 1 1 d D . . . .
C4_13 C 0.7851(2) 0.4509(3) 0.8436(2) 0.0499(14) Uani 1 1 d D . . . .
O1_14 O 0.19115(16) 0.62811(17) 0.53581(14) 0.0429(9) Uani 1 1 d D . . . .
C1_14 C 0.1902(2) 0.6226(2) 0.48214(16) 0.0411(12) Uani 1 1 d D . . . .
C2_14 C 0.1314(2) 0.6400(2) 0.45401(18) 0.0485(14) Uani 1 1 d D . . . .
C3_14 C 0.1305(3) 0.6385(3) 0.3980(2) 0.0498(14) Uani 1 1 d D . . . .
C4_14 C 0.1239(4) 0.6999(2) 0.4952(3) 0.069(2) Uani 1 1 d D . . . .
C1R_25 C 0.13392(9) 0.79265(10) 0.83995(10) 0.0590(16) Uani 1 1 d D . . . .
H4_25 H 0.121676 0.813547 0.815330 0.071 Uiso 1 1 calc R U . . .
CL2R_25 Cl 0.09023(10) 0.71903(7) 0.79828(8) 0.0734(5) Uani 1 1 d D . . . .
CL3R_25 Cl 0.21495(8) 0.79495(10) 0.85925(8) 0.0765(5) Uani 1 1 d D . . . .
CL1R_25 Cl 0.11682(9) 0.83164(9) 0.90220(8) 0.0715(5) Uani 1 1 d 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O2W CU1 N22A 174.04(16) . .
O2W CU1 N21A 100.93(15) . .
N22A CU1 N21A 80.10(16) . .
O2W CU1 N23A 97.37(15) . .
N22A CU1 N23A 80.47(16) . .
N21A CU1 N23A 158.03(15) . .
O2W CU1 O1W 102.20(13) . .
N22A CU1 O1W 83.29(14) . .
N21A CU1 O1W 101.01(15) . .
N23A CU1 O1W 86.78(15) . .
C2A C1A C9A 122.6(5) . .
C2A C1A N1A 115.5(5) . .
C9A C1A N1A 121.9(5) . .
C1A C2A C3A 120.3(6) . .
C1A C2A H2A 119.9 . .
C3A C2A H2A 119.9 . .
C4A C3A C2A 119.6(6) . .
C4A C3A H3A 120.2 . .
C2A C3A H3A 120.2 . .
C3A C4A C5A 121.1(5) . .
C3A C4A H4A 119.5 . .
C5A C4A H4A 119.5 . .
C4A C5A C6A 122.0(5) . .
C4A C5A C9A 120.2(5) . .
C6A C5A C9A 117.8(5) . .
O1_1 C6A C7A 123.8(5) . .
O1_1 C6A C5A 116.5(5) . .
C7A C6A C5A 119.7(5) . .
C6A C7A C8A 117.7(5) . .
C6A C7A H7A 121.1 . .
C8A C7A H7A 121.1 . .
N2A C8A C7A 126.2(5) . .
N2A C8A C10A 116.2(5) . .
C7A C8A C10A 117.5(5) . .
N2A C9A C1A 121.9(5) . .
N2A C9A C5A 122.0(5) . .
C1A C9A C5A 116.1(5) . .
O3A C10A N3A 126.1(5) . .
O3A C10A C8A 121.5(5) . .
N3A C10A C8A 112.4(5) . .
C12A C11A N3A 126.5(5) . .
C12A C11A C19A 119.1(5) . .
N3A C11A C19A 114.3(5) . .
C11A C12A C13A 119.8(5) . .
C11A C12A H12A 120.1 . .
C13A C12A H12A 120.1 . .
C14A C13A C12A 122.7(6) . .
C14A C13A H13A 118.7 . .
C12A C13A H13A 118.7 . .
C13A C14A C15A 119.2(5) . .
C13A C14A H14A 120.4 . .
C15A C14A H14A 120.4 . .
C16A C15A C14A 124.0(5) . .
C16A C15A C19A 116.3(5) . .
C14A C15A C19A 119.7(5) . .
C17A C16A O1_2 124.3(5) . .
C17A C16A C15A 120.9(5) . .
O1_2 C16A C15A 114.8(5) . .
C16A C17A C18A 117.5(5) . .
C16A C17A H17A 121.2 . .
C18A C17A H17A 121.2 . .
N4A C18A C17A 124.4(5) . .
N4A C18A C20A 117.5(5) . .
C17A C18A C20A 118.1(5) . .
N4A C19A C15A 123.7(5) . .
N4A C19A C11A 116.7(5) . .
C15A C19A C11A 119.5(5) . .
O4A C20A N5A 125.0(6) . .
O4A C20A C18A 121.8(5) . .
N5A C20A C18A 113.3(5) . .
C22A C21A N5A 125.1(5) . .
C22A C21A C29A 119.4(5) . .
N5A C21A C29A 115.5(5) . .
C21A C22A C23A 119.6(5) . .
C21A C22A H22A 120.2 . .
C23A C22A H22A 120.2 . .
C24A C23A C22A 122.4(6) . .
C24A C23A H23A 118.8 . .
C22A C23A H23A 118.8 . .
C23A C24A C25A 119.1(6) . .
C23A C24A H24A 120.4 . .
C25A C24A H24A 120.4 . .
C24A C25A C29A 119.3(5) . .
C24A C25A C26A 123.5(5) . .
C29A C25A C26A 117.1(5) . .
C27A C26A O1_3 126.3(5) . .
C27A C26A C25A 119.6(5) . .
O1_3 C26A C25A 114.1(5) . .
C26A C27A C28A 118.6(5) . .
C26A C27A H27A 120.7 . .
C28A C27A H27A 120.7 . .
N6A C28A C27A 124.3(5) . .
N6A C28A C30A 116.6(5) . .
C27A C28A C30A 119.1(5) . .
N6A C29A C25A 122.9(5) . .
N6A C29A C21A 117.3(5) . .
C25A C29A C21A 119.8(5) . .
O5A C30A N7A 123.8(5) . .
O5A C30A C28A 121.1(5) . .
N7A C30A C28A 115.1(4) . .
N8A C31A N7A 113.3(4) . .
N8A C31A C32A 122.1(5) . .
N7A C31A C32A 124.5(5) . .
C33A C32A C31A 118.1(5) . .
C33A C32A H32A 121.0 . .
C31A C32A H32A 121.0 . .
C32A C33A C34A 121.2(5) . .
C32A C33A H33A 119.4 . .
C34A C33A H33A 119.4 . .
C33A C34A C35A 115.7(6) . .
C33A C34A H34A 122.1 . .
C35A C34A H34A 122.1 . .
N8A C35A C34A 124.5(5) . .
N8A C35A N9A 113.1(4) . .
C34A C35A N9A 122.3(5) . .
O6A C36A N9A 125.9(5) . .
O6A C36A C1B 121.2(5) . .
N9A C36A C1B 112.9(5) . .
O7A C37A N12A 123.4(5) . .
O7A C37A C9B 120.1(5) . .
N12A C37A C9B 116.4(4) . .
O8A C38A N15A 124.9(5) . .
O8A C38A C17B 121.9(5) . .
N15A C38A C17B 113.2(4) . .
O9A C39A N18A 122.6(4) . .
O9A C39A C23B 121.7(4) . .
N18A C39A C23B 115.5(4) . .
O10A C40A N19A 124.3(4) . .
O10A C40A C25B 122.7(4) . .
N19A C40A C25B 112.9(4) . .
O11A C41A N25A 124.3(4) . .
O11A C41A C37B 122.9(4) . .
N25A C41A C37B 112.7(4) . .
O12A C42A N26A 122.1(4) . .
O12A C42A C38B 120.7(4) . .
N26A C42A C38B 117.2(4) . .
O13A C43A N29A 125.7(5) . .
O13A C43A C44B 122.2(5) . .
N29A C43A C44B 112.1(4) . .
O14A C44A N32A 125.4(5) . .
O14A C44A C52B 120.8(4) . .
N32A C44A C52B 113.8(4) . .
O15A C45A N35A 123.6(4) . .
O15A C45A C60B 120.1(4) . .
N35A C45A C60B 116.3(4) . .
O16A C46A N37A 125.4(4) . .
O16A C46A C47A 121.8(4) . .
N37A C46A C47A 112.8(4) . .
N38A C47A C48A 125.2(4) . .
N38A C47A C46A 115.5(4) . .
C48A C47A C46A 119.3(4) . .
C49A C48A C47A 117.5(4) . .
C49A C48A H48A 121.3 . .
C47A C48A H48A 121.3 . .
O1_12 C49A C48A 124.2(4) . .
O1_12 C49A C50A 116.2(4) . .
C48A C49A C50A 119.6(4) . .
C49A C50A C55A 118.2(4) . .
C49A C50A C51A 121.7(4) . .
C55A C50A C51A 120.0(4) . .
C52A C51A C50A 118.3(5) . .
C52A C51A H51A 120.8 . .
C50A C51A H51A 120.8 . .
C51A C52A C53A 122.6(5) . .
C51A C52A H52A 118.7 . .
C53A C52A H52A 118.7 . .
C54A C53A C52A 120.7(5) . .
C54A C53A H53A 119.7 . .
C52A C53A H53A 119.7 . .
C53A C54A N39A 123.8(4) . .
C53A C54A C55A 118.7(4) . .
N39A C54A C55A 117.5(4) . .
N38A C55A C50A 122.4(4) . .
N38A C55A C54A 118.0(4) . .
C50A C55A C54A 119.6(4) . .
O17A C56A N39A 123.6(4) . .
O17A C56A C57A 120.4(4) . .
N39A C56A C57A 116.1(4) . .
N40A C57A C58A 124.7(4) . .
N40A C57A C56A 120.3(4) . .
C58A C57A C56A 115.0(4) . .
C59A C58A C57A 119.2(4) . .
C59A C58A H58A 120.4 . .
C57A C58A H58A 120.4 . .
O1_13 C59A C58A 124.1(4) . .
O1_13 C59A C60A 116.6(4) . .
C58A C59A C60A 119.3(4) . .
C61A C60A C59A 123.3(4) . .
C61A C60A C65A 120.1(4) . .
C59A C60A C65A 116.5(4) . .
C62A C61A C60A 120.4(4) . .
C62A C61A H61A 119.8 . .
C60A C61A H61A 119.8 . .
C61A C62A C63A 121.1(4) . .
C61A C62A H62A 119.4 . .
C63A C62A H62A 119.4 . .
C64A C63A C62A 119.9(4) . .
C64A C63A H63A 120.1 . .
C62A C63A H63A 120.1 . .
C63A C64A N41A 124.0(4) . .
C63A C64A C65A 120.6(4) . .
N41A C64A C65A 115.3(4) . .
N40A C65A C64A 118.6(4) . .
N40A C65A C60A 123.5(4) . .
C64A C65A C60A 117.9(4) . .
O18A C66A N41A 126.3(4) . .
O18A C66A C67A 121.3(4) . .
N41A C66A C67A 112.4(4) . .
N42A C67A C68A 126.0(4) . .
N42A C67A C66A 117.6(4) . .
C68A C67A C66A 116.4(4) . .
C69A C68A C67A 116.4(5) . .
C69A C68A H68A 121.8 . .
C67A C68A H68A 121.8 . .
O1_14 C69A C68A 124.0(5) . .
O1_14 C69A C70A 115.3(4) . .
C68A C69A C70A 120.7(4) . .
C71A C70A C69A 122.0(4) . .
C71A C70A C75A 120.3(5) . .
C69A C70A C75A 117.6(4) . .
C72A C71A C70A 120.7(5) . .
C72A C71A H71A 119.6 . .
C70A C71A H71A 119.6 . .
C71A C72A C73A 119.7(5) . .
C71A C72A H72A 120.1 . .
C73A C72A H72A 120.1 . .
C74A C73A C72A 120.7(5) . .
C74A C73A H73A 119.6 . .
C72A C73A H73A 119.6 . .
C73A C74A C75A 122.1(5) . .
C73A C74A N43A 115.6(5) . .
C75A C74A N43A 122.3(4) . .
N42A C75A C74A 122.6(4) . .
N42A C75A C70A 121.0(5) . .
C74A C75A C70A 116.4(4) . .
O2A N1A O1A 123.2(5) . .
O2A N1A C1A 119.7(5) . .
O1A N1A C1A 117.1(5) . .
C8A N2A C9A 116.4(4) . .
C10A N3A C11A 128.5(5) . .
C10A N3A H3AA 115.7 . .
C11A N3A H3AA 115.7 . .
C18A N4A C19A 117.1(4) . .
C20A N5A C21A 128.4(5) . .
C20A N5A H5A 115.8 . .
C21A N5A H5A 115.8 . .
C28A N6A C29A 117.2(4) . .
C30A N7A C31A 129.4(4) . .
C30A N7A H7AA 115.3 . .
C31A N7A H7AA 115.3 . .
C35A N8A C31A 118.3(4) . .
C36A N9A C35A 127.2(5) . .
C36A N9A H9A 116.4 . .
C35A N9A H9A 116.4 . .
C1B N10A C8B 115.8(4) . .
C7B N11A C8B 118.1(4) . .
C37A N12A C7B 126.3(4) . .
C37A N12A H12B 116.8 . .
C7B N12A H12B 116.8 . .
C9B N13A C16B 117.1(4) . .
C15B N14A C16B 118.6(4) . .
C15B N15A C38A 129.1(4) . .
C15B N15A H15A 115.4 . .
C38A N15A H15A 115.4 . .
C17B N16A C24B 117.2(5) . .
C23B C17V C24B 121.4(5) . .
C39A N18A N19A 121.5(4) . .
C39A N18A H18A 119.3 . .
N19A N18A H18A 119.3 . .
C40A N19A N18A 115.9(4) . .
C40A N19A H19A 122.0 . .
N18A N19A H19A 122.0 . .
C25B N20A N21A 119.2(4) . .
N20A N21A C28B 120.5(4) . .
N20A N21A CU1 122.4(3) . .
C28B N21A CU1 117.0(3) . .
C29B N22A C33B 122.7(4) . .
C29B N22A CU1 119.1(3) . .
C33B N22A CU1 117.8(3) . .
N24A N23A C34B 122.2(4) . .
N24A N23A CU1 122.0(3) . .
C34B N23A CU1 115.2(3) . .
N23A N24A C37B 118.6(4) . .
C41A N25A N26A 117.7(4) . .
C41A N25A H25A 121.2 . .
N26A N25A H25A 121.2 . .
C42A N26A N25A 117.6(4) . .
C42A N26A H26A 121.2 . .
N25A N26A H26A 121.2 . .
C38B C27V C45B 120.1(4) . .
C44B N28A C45B 115.8(4) . .
C43A N29A C46B 131.0(4) . .
C43A N29A H29A 114.5 . .
C46B N29A H29A 114.5 . .
C46B N30A C53B 118.8(4) . .
C52B N31A C53B 117.8(4) . .
C44A N32A C54B 127.2(4) . .
C44A N32A H32B 116.4 . .
C54B N32A H32B 116.4 . .
C54B N33A C61B 116.7(4) . .
C60B N34A C61B 116.6(4) . .
C45A N35A C62B 126.5(4) . .
C45A N35A H35A 116.7 . .
C62B N35A H35A 116.7 . .
C66B N36A C62B 118.5(4) . .
C46A N37A C66B 130.5(4) . .
C46A N37A H37A 114.7 . .
C66B N37A H37A 114.7 . .
C47A N38A C55A 116.8(4) . .
C56A N39A C54A 125.9(4) . .
C56A N39A H39A 117.0 . .
C54A N39A H39A 117.0 . .
C57A N40A C65A 116.6(4) . .
C66A N41A C64A 127.2(4) . .
C66A N41A H41A 116.4 . .
C64A N41A H41A 116.4 . .
C67A N42A C75A 118.0(4) . .
O19A N43A O20A 123.2(4) . .
O19A N43A C74A 119.4(4) . .
O20A N43A C74A 117.4(4) . .
N10A C1B C2B 126.5(5) . .
N10A C1B C36A 115.7(5) . .
C2B C1B C36A 117.7(5) . .
C3B C2B C1B 117.8(5) . .
C3B C2B H2B 121.1 . .
C1B C2B H2B 121.1 . .
O1_4 C3B C2B 125.9(5) . .
O1_4 C3B C4B 115.5(5) . .
C2B C3B C4B 118.5(5) . .
C8B C4B C5B 117.2(5) . .
C8B C4B C3B 118.7(5) . .
C5B C4B C3B 124.1(5) . .
C6B C5B C4B 121.0(5) . .
C6B C5B H5B 119.5 . .
C4B C5B H5B 119.5 . .
C5B C6B C7B 118.1(5) . .
C5B C6B H6B 120.9 . .
C7B C6B H6B 120.9 . .
N11A C7B N12A 114.9(4) . .
N11A C7B C6B 123.3(5) . .
N12A C7B C6B 121.7(4) . .
N10A C8B N11A 115.1(4) . .
N10A C8B C4B 122.7(5) . .
N11A C8B C4B 122.2(5) . .
N13A C9B C10B 124.6(5) . .
N13A C9B C37A 119.1(4) . .
C10B C9B C37A 116.3(4) . .
C11B C10B C9B 119.0(5) . .
C11B C10B H10B 120.5 . .
C9B C10B H10B 120.5 . .
C10B C11B O1_5 126.3(5) . .
C10B C11B C12B 119.4(5) . .
O1_5 C11B C12B 114.2(5) . .
C13B C12B C16B 118.3(5) . .
C13B C12B C11B 124.9(5) . .
C16B C12B C11B 116.8(5) . .
C14B C13B C12B 120.4(4) . .
C14B C13B H13B 119.8 . .
C12B C13B H13B 119.8 . .
C13B C14B C15B 118.0(5) . .
C13B C14B H14B 121.0 . .
C15B C14B H14B 121.0 . .
N14A C15B N15A 114.5(4) . .
N14A C15B C14B 123.4(5) . .
N15A C15B C14B 122.2(5) . .
N13A C16B N14A 115.6(4) . .
N13A C16B C12B 123.1(4) . .
N14A C16B C12B 121.3(5) . .
N16A C17B C18B 125.3(5) . .
N16A C17B C38A 118.2(5) . .
C18B C17B C38A 116.5(4) . .
C19B C18B C17B 118.4(5) . .
C19B C18B H18B 120.8 . .
C17B C18B H18B 120.8 . .
C18B C19B O1_6 125.6(5) . .
C18B C19B C20B 119.5(5) . .
O1_6 C19B C20B 115.0(5) . .
C21B C20B C24B 119.8(4) . .
C21B C20B C19B 123.5(5) . .
C24B C20B C19B 116.7(5) . .
C22B C21B C20B 120.1(5) . .
C22B C21B H21B 119.9 . .
C20B C21B H21B 119.9 . .
C21B C22B O1_7 122.1(5) . .
C21B C22B C23B 121.3(4) . .
O1_7 C22B C23B 116.6(4) . .
C17V C23B C22B 118.9(4) . .
C17V C23B C39A 114.8(4) . .
C22B C23B C39A 126.3(4) . .
N16A C24B C17V 118.8(5) . .
N16A C24B C20B 122.8(4) . .
C17V C24B C20B 118.4(4) . .
N20A C25B C26B 123.0(4) . .
N20A C25B C40A 116.3(4) . .
C26B C25B C40A 120.7(5) . .
C27B C26B C25B 117.5(5) . .
C27B C26B H26B 121.2 . .
C25B C26B H26B 121.2 . .
C28B C27B C26B 118.1(4) . .
C28B C27B H27B 121.0 . .
C26B C27B H27B 121.0 . .
N21A C28B C27B 121.5(4) . .
N21A C28B C29B 111.6(4) . .
C27B C28B C29B 126.9(4) . .
N22A C29B C30B 120.2(5) . .
N22A C29B C28B 111.7(4) . .
C30B C29B C28B 128.0(5) . .
C29B C30B C31B 118.6(5) . .
C29B C30B H30B 120.7 . .
C31B C30B H30B 120.7 . .
C30B C31B C32B 120.8(4) . .
C30B C31B H31B 119.6 . .
C32B C31B H31B 119.6 . .
C33B C32B C31B 117.9(5) . .
C33B C32B H32C 121.0 . .
C31B C32B H32C 121.0 . .
N22A C33B C32B 119.7(4) . .
N22A C33B C34B 111.9(4) . .
C32B C33B C34B 128.4(4) . .
N23A C34B C35B 120.8(4) . .
N23A C34B C33B 112.9(4) . .
C35B C34B C33B 126.3(4) . .
C36B C35B C34B 117.8(4) . .
C36B C35B H35B 121.1 . .
C34B C35B H35B 121.1 . .
C35B C36B C37B 117.7(5) . .
C35B C36B H36B 121.1 . .
C37B C36B H36B 121.1 . .
N24A C37B C36B 122.9(4) . .
N24A C37B C41A 115.8(4) . .
C36B C37B C41A 121.3(4) . .
C27V C38B C39B 119.9(4) . .
C27V C38B C42A 114.1(4) . .
C39B C38B C42A 126.0(4) . .
O1_8 C39B C40B 122.8(4) . .
O1_8 C39B C38B 116.7(4) . .
C40B C39B C38B 120.5(4) . .
C39B C40B C41B 119.8(5) . .
C39B C40B H40B 120.1 . .
C41B C40B H40B 120.1 . .
C45B C41B C40B 120.1(4) . .
C45B C41B C42B 116.8(4) . .
C40B C41B C42B 123.1(5) . .
O1_9 C42B C43B 124.8(4) . .
O1_9 C42B C41B 115.4(4) . .
C43B C42B C41B 119.7(5) . .
C42B C43B C44B 118.7(4) . .
C42B C43B H43B 120.6 . .
C44B C43B H43B 120.6 . .
N28A C44B C43B 125.1(4) . .
N28A C44B C43A 115.7(4) . .
C43B C44B C43A 119.2(4) . .
N28A C45B C41B 123.8(4) . .
N28A C45B C27V 116.5(4) . .
C41B C45B C27V 119.6(4) . .
N30A C46B N29A 113.1(4) . .
N30A C46B C47B 123.8(4) . .
N29A C46B C47B 123.1(4) . .
C48B C47B C46B 117.5(5) . .
C48B C47B H47B 121.2 . .
C46B C47B H47B 121.2 . .
C47B C48B C49B 121.1(4) . .
C47B C48B H48B 119.4 . .
C49B C48B H48B 119.4 . .
C50B C49B C53B 117.5(5) . .
C50B C49B C48B 126.1(4) . .
C53B C49B C48B 116.4(4) . .
O1_10 C50B C51B 124.5(5) . .
O1_10 C50B C49B 115.9(4) . .
C51B C50B C49B 119.6(4) . .
C50B C51B C52B 117.4(5) . .
C50B C51B H51B 121.3 . .
C52B C51B H51B 121.3 . .
N31A C52B C51B 124.8(5) . .
N31A C52B C44A 116.9(4) . .
C51B C52B C44A 118.3(4) . .
N31A C53B N30A 115.0(4) . .
N31A C53B C49B 122.8(4) . .
N30A C53B C49B 122.2(4) . .
N33A C54B N32A 114.1(4) . .
N33A C54B C55B 124.0(4) . .
N32A C54B C55B 121.9(4) . .
C56B C55B C54B 118.5(4) . .
C56B C55B H55B 120.7 . .
C54B C55B H55B 120.7 . .
C55B C56B C57B 120.1(5) . .
C55B C56B H56B 120.0 . .
C57B C56B H56B 120.0 . .
C61B C57B C56B 118.1(4) . .
C61B C57B C58B 119.4(4) . .
C56B C57B C58B 122.5(5) . .
O1_11 C58B C59B 125.1(4) . .
O1_11 C58B C57B 117.1(4) . .
C59B C58B C57B 117.8(4) . .
C58B C59B C60B 118.6(4) . .
C58B C59B H59B 120.7 . .
C60B C59B H59B 120.7 . .
N34A C60B C59B 125.2(4) . .
N34A C60B C45A 120.6(4) . .
C59B C60B C45A 114.2(4) . .
N34A C61B N33A 115.1(4) . .
N34A C61B C57B 122.4(4) . .
N33A C61B C57B 122.6(4) . .
N36A C62B N35A 112.4(4) . .
N36A C62B C63B 123.2(4) . .
N35A C62B C63B 124.3(4) . .
C64B C63B C62B 116.6(5) . .
C64B C63B H63B 121.7 . .
C62B C63B H63B 121.7 . .
C65B C64B C63B 121.8(4) . .
C65B C64B H64B 119.1 . .
C63B C64B H64B 119.1 . .
C64B C65B C66B 117.2(4) . .
C64B C65B H65B 121.4 . .
C66B C65B H65B 121.4 . .
N36A C66B N37A 112.8(4) . .
N36A C66B C65B 122.6(4) . .
N37A C66B C65B 124.6(4) . .
CU1 O1W H1WA 97.2 . .
CU1 O1W H1WB 117.9 . .
H1WA O1W H1WB 117.7 . .
CU1 O2W H2WA 117.2 . .
CU1 O2W H2WB 117.1 . .
H2WA O2W H2WB 102.8 . .
F2C C1C F3C 108.1(4) . .
F2C C1C F1C 108.0(4) . .
F3C C1C F1C 106.3(4) . .
F2C C1C S1C 112.4(4) . .
F3C C1C S1C 111.1(4) . .
F1C C1C S1C 110.8(4) . .
O2C S1C O1C 114.4(2) . .
O2C S1C O3C 114.7(2) . .
O1C S1C O3C 114.8(2) . .
O2C S1C C1C 105.1(2) . .
O1C S1C C1C 103.3(2) . .
O3C S1C C1C 102.3(2) . .
F5C C2C F6C 108.9(6) . .
F5C C2C F4C 107.8(6) . .
F6C C2C F4C 108.9(6) . .
F5C C2C S2C 110.9(5) . .
F6C C2C S2C 109.9(4) . .
F4C C2C S2C 110.4(5) . .
O5C S2C O4C 114.8(3) . .
O5C S2C O6C 115.4(4) . .
O4C S2C O6C 114.9(3) . .
O5C S2C C2C 103.6(3) . .
O4C S2C C2C 103.5(3) . .
O6C S2C C2C 102.3(3) . .
O1M C1M C6M 107.9(3) . .
O1M C1M C2M 110.6(4) . .
C6M C1M C2M 110.8(4) . .
O1M C1M H1M 109.2 . .
C6M C1M H1M 109.2 . .
C2M C1M H1M 109.2 . .
O2M C2M C3M 111.3(4) . .
O2M C2M C1M 105.4(4) . .
C3M C2M C1M 109.5(4) . .
O2M C2M H2M 110.2 . .
C3M C2M H2M 110.2 . .
C1M C2M H2M 110.2 . .
O3M C3M C2M 110.4(4) . .
O3M C3M C4M 109.1(4) . .
C2M C3M C4M 110.8(3) . .
O3M C3M H3M 108.8 . .
C2M C3M H3M 108.8 . .
C4M C3M H3M 108.8 . .
O4M C4M C5M 107.8(4) . .
O4M C4M C3M 114.1(4) . .
C5M C4M C3M 108.1(4) . .
O4M C4M H4M 108.9 . .
C5M C4M H4M 108.9 . .
C3M C4M H4M 108.9 . .
O5M C5M O1M 107.0(3) . .
O5M C5M C4M 110.4(4) . .
O1M C5M C4M 110.7(4) . .
O5M C5M H5M 109.6 . .
O1M C5M H5M 109.6 . .
C4M C5M H5M 109.6 . .
O6M C6M C1M 112.5(4) . .
O6M C6M H6MA 109.1 . .
C1M C6M H6MA 109.1 . .
O6M C6M H6MB 109.1 . .
C1M C6M H6MB 109.1 . .
H6MA C6M H6MB 107.8 . .
C1M O1M C5M 112.7(3) . .
C2M O2M H2MA 109.5 . .
C3M O3M H3MA 109.5 . .
C4M O4M H4MA 109.5 . .
C5M O5M H5MA 109.5 . .
C6M O6M H6M 109.5 . .
C3W O3W H3W 109.5 . .
H4WA O4W H4WB 101.8 . .
O1_6 C1_15 C2_15 109.6(7) . .
C1_15 C2_15 C3_15 115.8(10) . .
C1_15 C2_15 C4_15 107.4(9) . .
C3_15 C2_15 C4_15 112.4(11) . .
CL1R_16 C1R_16 CL3R_16 112.01(15) . .
CL1R_16 C1R_16 CL2R_16 110.30(14) . .
CL3R_16 C1R_16 CL2R_16 110.18(13) . .
CL1R_16 C1R_16 H1R_16 108.1 . .
CL3R_16 C1R_16 H1R_16 108.1 . .
CL2R_16 C1R_16 H1R_16 108.1 . .
CL3R_17 C1R_17 CL1R_17 111.89(15) . .
CL3R_17 C1R_17 CL2R_17 111.04(16) . .
CL1R_17 C1R_17 CL2R_17 110.73(16) . .
CL3R_17 C1R_17 H1_17 107.7 . .
CL1R_17 C1R_17 H1_17 107.7 . .
CL2R_17 C1R_17 H1_17 107.7 . .
CL2R_18 C1R_18 CL1R_18 109.2(3) . .
CL2R_18 C1R_18 CL3R_18 110.4(2) . .
CL1R_18 C1R_18 CL3R_18 110.7(2) . .
CL2R_18 C1R_18 H2_18 108.8 . .
CL1R_18 C1R_18 H2_18 108.8 . .
CL3R_18 C1R_18 H2_18 108.8 . .
CL1R_20 C1R_20 CL3R_20 109.71(19) . .
CL1R_20 C1R_20 CL2R_20 112.33(14) . .
CL3R_20 C1R_20 CL2R_20 110.27(17) . .
CL1R_20 C1R_20 H3_20 108.1 . .
CL3R_20 C1R_20 H3_20 108.1 . .
CL2R_20 C1R_20 H3_20 108.1 . .
C1R_22 CL1R_22 CL3R_22 34.58(19) . 2_656
CL3R_22 CL2R_22 C1R_22 87.6(6) 2_656 2_656
CL3R_22 CL2R_22 C1R_22 49.5(5) 2_656 .
C1R_22 CL2R_22 C1R_22 40.0(3) 2_656 .
CL2R_22 CL3R_22 C1R_22 100.9(6) 2_656 2_656
CL2R_22 CL3R_22 C1R_22 62.2(6) 2_656 .
C1R_22 CL3R_22 C1R_22 40.9(3) 2_656 .
CL2R_22 CL3R_22 CL1R_22 117.9(5) 2_656 2_656
C1R_22 CL3R_22 CL1R_22 47.1(2) 2_656 2_656
C1R_22 CL3R_22 CL1R_22 80.4(3) . 2_656
C1R_22 C1R_22 CL3R_22 88.4(4) 2_656 2_656
C1R_22 C1R_22 CL2R_22 79.4(4) 2_656 2_656
CL3R_22 C1R_22 CL2R_22 164.0(4) 2_656 2_656
C1R_22 C1R_22 CL3R_22 50.8(4) 2_656 .
CL3R_22 C1R_22 CL3R_22 139.1(3) 2_656 .
CL2R_22 C1R_22 CL3R_22 30.1(2) 2_656 .
C1R_22 C1R_22 CL1R_22 136.4(7) 2_656 .
CL3R_22 C1R_22 CL1R_22 98.3(3) 2_656 .
CL2R_22 C1R_22 CL1R_22 97.6(3) 2_656 .
CL3R_22 C1R_22 CL1R_22 111.2(3) . .
C1R_22 C1R_22 CL2R_22 60.5(5) 2_656 .
CL3R_22 C1R_22 CL2R_22 29.6(3) 2_656 .
CL2R_22 C1R_22 CL2R_22 140.0(3) 2_656 .
CL3R_22 C1R_22 CL2R_22 110.6(4) . .
CL1R_22 C1R_22 CL2R_22 110.9(3) . .
C1R_22 C1R_22 H1X_22 109.0 2_656 .
CL3R_22 C1R_22 H1X_22 85.3 2_656 .
CL2R_22 C1R_22 H1X_22 88.9 2_656 .
CL3R_22 C1R_22 H1X_22 106.0 . .
CL1R_22 C1R_22 H1X_22 114.5 . .
CL2R_22 C1R_22 H1X_22 103.3 . .
C6A O1_1 C1_1 118.1(4) . .
O1_1 C1_1 C2_1 111.3(3) . .
C1_1 C2_1 C4_1 109.4(4) . .
C1_1 C2_1 C3_1 110.9(4) . .
C4_1 C2_1 C3_1 111.9(5) . .
C16A O1_2 C1_2 119.1(4) . .
O1_2 C1_2 C2_2 109.7(3) . .
C1_2 C2_2 C3_2 109.1(4) . .
C1_2 C2_2 C4_2 111.8(4) . .
C3_2 C2_2 C4_2 112.6(4) . .
C26A O1_3 C1_3 119.7(4) . .
O1_3 C1_3 C2_3 108.8(4) . .
C1_3 C2_3 C4_3 111.3(7) . .
C1_3 C2_3 C3_3 108.9(5) . .
C4_3 C2_3 C3_3 114.0(8) . .
C3B O1_4 C1_4 119.2(4) . .
O1_4 C1_4 C2_4 111.2(4) . .
C1_4 C2_4 C3_4 111.4(5) . .
C1_4 C2_4 C4_4 110.3(4) . .
C3_4 C2_4 C4_4 110.4(6) . .
C11B O1_5 C1_5 118.6(5) . .
O1_5 C1_5 C2_5 112.7(5) . .
C1_5 C2_5 C3_5 111.7(8) . .
C1_5 C2_5 C4_5 109.9(7) . .
C3_5 C2_5 C4_5 110.9(8) . .
C19B O1_6 C1_6 115.7(5) . .
C19B O1_6 C1_15 117.8(5) . .
O1_6 C1_6 C2_6 109.2(6) . .
C1_6 C2_6 C4_6 108.5(9) . .
C1_6 C2_6 C3_6 110.2(9) . .
C4_6 C2_6 C3_6 110.4(11) . .
C22B O1_7 C1_7 120.5(3) . .
O1_7 C1_7 C2_7 108.6(3) . .
C1_7 C2_7 C3_7 109.8(4) . .
C1_7 C2_7 C4_7 112.0(4) . .
C3_7 C2_7 C4_7 112.5(6) . .
C39B O1_8 C1_8 121.3(3) . .
O1_8 C1_8 C2_8 109.2(3) . .
C1_8 C2_8 C4_8 112.6(4) . .
C1_8 C2_8 C3_8 110.1(4) . .
C4_8 C2_8 C3_8 111.6(5) . .
C42B O1_9 C1_9 118.4(4) . .
O1_9 C1_9 C2_9 108.2(3) . .
C1_9 C2_9 C3_9 110.1(5) . .
C1_9 C2_9 C4_9 109.8(4) . .
C3_9 C2_9 C4_9 112.3(5) . .
C50B O1_10 C1_10 118.6(4) . .
O1_10 C1_10 C2_10 111.1(3) . .
C1_10 C2_10 C3_10 110.1(5) . .
C1_10 C2_10 C4_10 109.7(4) . .
C3_10 C2_10 C4_10 111.8(6) . .
C58B O1_11 C1_11 118.0(3) . .
O1_11 C1_11 C2_11 109.5(3) . .
C1_11 C2_11 C3_11 111.6(4) . .
C1_11 C2_11 C4_11 110.2(4) . .
C3_11 C2_11 C4_11 111.7(5) . .
C49A O1_12 C1_12 119.9(3) . .
O1_12 C1_12 C2_12 109.9(3) . .
C1_12 C2_12 C3_12 110.9(6) . .
C1_12 C2_12 C4_12 110.2(4) . .
C3_12 C2_12 C4_12 106.9(8) . .
C59A O1_13 C1_13 117.3(3) . .
O1_13 C1_13 C2_13 111.2(3) . .
C1_13 C2_13 C3_13 111.3(4) . .
C1_13 C2_13 C4_13 109.5(3) . .
C3_13 C2_13 C4_13 110.7(4) . .
C69A O1_14 C1_14 120.0(3) . .
O1_14 C1_14 C2_14 108.4(3) . .
C1_14 C2_14 C4_14 111.9(4) . .
C1_14 C2_14 C3_14 110.1(3) . .
C4_14 C2_14 C3_14 112.0(4) . .
CL3R_25 C1R_25 CL1R_25 110.45(16) . .
CL3R_25 C1R_25 CL2R_25 111.63(17) . .
CL1R_25 C1R_25 CL2R_25 111.72(16) . .
CL3R_25 C1R_25 H4_25 107.6 . .
CL1R_25 C1R_25 H4_25 107.6 . .
CL2R_25 C1R_25 H4_25 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
CU1 O2W 1.895(3) .
CU1 N22A 1.930(4) .
CU1 N21A 1.961(4) .
CU1 N23A 1.982(4) .
CU1 O1W 2.251(3) .
C1A C2A 1.350(8) .
C1A C9A 1.421(8) .
C1A N1A 1.482(7) .
C2A C3A 1.403(8) .
C2A H2A 0.8200 .
C3A C4A 1.360(9) .
C3A H3A 0.9500 .
C4A C5A 1.403(8) .
C4A H4A 0.9500 .
C5A C6A 1.421(8) .
C5A C9A 1.425(7) .
C6A O1_1 1.347(6) .
C6A C7A 1.366(8) .
C7A C8A 1.388(7) .
C7A H7A 0.9500 .
C8A N2A 1.331(7) .
C8A C10A 1.509(8) .
C9A N2A 1.368(7) .
C10A O3A 1.219(7) .
C10A N3A 1.350(7) .
C11A C12A 1.383(8) .
C11A N3A 1.394(7) .
C11A C19A 1.440(8) .
C12A C13A 1.402(8) .
C12A H12A 0.9500 .
C13A C14A 1.363(8) .
C13A H13A 0.9500 .
C14A C15A 1.413(8) .
C14A H14A 0.9500 .
C15A C16A 1.410(8) .
C15A C19A 1.416(7) .
C16A C17A 1.366(8) .
C16A O1_2 1.369(6) .
C17A C18A 1.424(7) .
C17A H17A 0.9500 .
C18A N4A 1.313(7) .
C18A C20A 1.505(8) .
C19A N4A 1.364(7) .
C20A O4A 1.215(7) .
C20A N5A 1.357(7) .
C21A C22A 1.366(8) .
C21A N5A 1.409(7) .
C21A C29A 1.430(7) .
C22A C23A 1.413(9) .
C22A H22A 0.9500 .
C23A C24A 1.363(9) .
C23A H23A 0.9500 .
C24A C25A 1.411(9) .
C24A H24A 0.9500 .
C25A C29A 1.416(8) .
C25A C26A 1.425(8) .
C26A C27A 1.356(9) .
C26A O1_3 1.370(7) .
C27A C28A 1.397(8) .
C27A H27A 0.9500 .
C28A N6A 1.334(6) .
C28A C30A 1.480(8) .
C29A N6A 1.352(7) .
C30A O5A 1.239(6) .
C30A N7A 1.339(7) .
C31A N8A 1.341(6) .
C31A N7A 1.391(7) .
C31A C32A 1.407(7) .
C32A C33A 1.368(8) .
C32A H32A 0.9500 .
C33A C34A 1.386(8) .
C33A H33A 0.9500 .
C34A C35A 1.413(7) .
C34A H34A 0.9500 .
C35A N8A 1.313(7) .
C35A N9A 1.415(7) .
C36A O6A 1.219(7) .
C36A N9A 1.351(7) .
C36A C1B 1.512(8) .
C37A O7A 1.225(6) .
C37A N12A 1.375(6) .
C37A C9B 1.488(8) .
C38A O8A 1.208(6) .
C38A N15A 1.380(7) .
C38A C17B 1.512(7) .
C39A O9A 1.226(6) .
C39A N18A 1.364(6) .
C39A C23B 1.504(6) .
C40A O10A 1.218(6) .
C40A N19A 1.351(6) .
C40A C25B 1.511(7) .
C41A O11A 1.218(6) .
C41A N25A 1.349(6) .
C41A C37B 1.506(6) .
C42A O12A 1.227(6) .
C42A N26A 1.346(6) .
C42A C38B 1.504(6) .
C43A O13A 1.221(6) .
C43A N29A 1.364(6) .
C43A C44B 1.512(7) .
C44A O14A 1.221(6) .
C44A N32A 1.375(6) .
C44A C52B 1.502(7) .
C45A O15A 1.221(6) .
C45A N35A 1.364(6) .
C45A C60B 1.507(6) .
C46A O16A 1.230(5) .
C46A N37A 1.349(6) .
C46A C47A 1.512(7) .
C47A N38A 1.332(6) .
C47A C48A 1.401(7) .
C48A C49A 1.378(7) .
C48A H48A 0.9500 .
C49A O1_12 1.358(6) .
C49A C50A 1.406(7) .
C50A C55A 1.412(7) .
C50A C51A 1.428(7) .
C51A C52A 1.374(7) .
C51A H51A 0.9500 .
C52A C53A 1.391(8) .
C52A H52A 0.9500 .
C53A C54A 1.384(7) .
C53A H53A 0.9500 .
C54A N39A 1.397(6) .
C54A C55A 1.438(6) .
C55A N38A 1.361(6) .
C56A O17A 1.226(6) .
C56A N39A 1.364(6) .
C56A C57A 1.510(7) .
C57A N40A 1.318(6) .
C57A C58A 1.409(6) .
C58A C59A 1.370(7) .
C58A H58A 0.9500 .
C59A O1_13 1.346(5) .
C59A C60A 1.423(7) .
C60A C61A 1.407(7) .
C60A C65A 1.433(6) .
C61A C62A 1.363(7) .
C61A H61A 0.9500 .
C62A C63A 1.413(6) .
C62A H62A 0.9500 .
C63A C64A 1.386(7) .
C63A H63A 0.9500 .
C64A N41A 1.400(6) .
C64A C65A 1.431(6) .
C65A N40A 1.373(6) .
C66A O18A 1.214(6) .
C66A N41A 1.365(6) .
C66A C67A 1.516(7) .
C67A N42A 1.313(6) .
C67A C68A 1.412(6) .
C68A C69A 1.377(7) .
C68A H68A 0.9500 .
C69A O1_14 1.357(5) .
C69A C70A 1.423(8) .
C70A C71A 1.409(7) .
C70A C75A 1.431(6) .
C71A C72A 1.363(8) .
C71A H71A 0.9500 .
C72A C73A 1.399(8) .
C72A H72A 0.9500 .
C73A C74A 1.364(7) .
C73A H73A 0.9500 .
C74A C75A 1.413(7) .
C74A N43A 1.481(6) .
C75A N42A 1.377(6) .
N1A O2A 1.209(7) .
N1A O1A 1.222(6) .
N3A H3AA 0.8800 .
N5A H5A 0.8800 .
N7A H7AA 0.8800 .
N9A H9A 0.8800 .
N10A C1B 1.329(7) .
N10A C8B 1.348(7) .
N11A C7B 1.313(6) .
N11A C8B 1.378(7) .
N12A C7B 1.388(7) .
N12A H12B 0.8800 .
N13A C9B 1.322(6) .
N13A C16B 1.358(7) .
N14A C15B 1.317(7) .
N14A C16B 1.359(6) .
N15A C15B 1.373(6) .
N15A H15A 0.8800 .
N16A C17B 1.307(6) .
N16A C24B 1.364(6) .
C17V C23B 1.380(7) .
C17V C24B 1.410(7) .
N18A N19A 1.378(5) .
N18A H18A 0.8800 .
N19A H19A 0.8800 .
N20A C25B 1.313(6) .
N20A N21A 1.330(5) .
N21A C28B 1.366(6) .
N22A C29B 1.335(6) .
N22A C33B 1.349(6) .
N23A N24A 1.321(5) .
N23A C34B 1.351(6) .
N24A C37B 1.329(6) .
N25A N26A 1.403(5) .
N25A H25A 0.8800 .
N26A H26A 0.8800 .
C27V C38B 1.384(6) .
C27V C45B 1.418(6) .
N28A C44B 1.331(6) .
N28A C45B 1.380(6) .
N29A C46B 1.387(6) .
N29A H29A 0.8800 .
N30A C46B 1.310(6) .
N30A C53B 1.354(6) .
N31A C52B 1.310(6) .
N31A C53B 1.345(6) .
N32A C54B 1.399(6) .
N32A H32B 0.8800 .
N33A C54B 1.322(6) .
N33A C61B 1.382(6) .
N34A C60B 1.332(6) .
N34A C61B 1.376(6) .
N35A C62B 1.401(6) .
N35A H35A 0.8800 .
N36A C66B 1.333(6) .
N36A C62B 1.334(6) .
N37A C66B 1.390(6) .
N37A H37A 0.8800 .
N39A H39A 0.8800 .
N41A H41A 0.8800 .
N43A O19A 1.219(5) .
N43A O20A 1.228(6) .
C1B C2B 1.393(8) .
C2B C3B 1.365(8) .
C2B H2B 0.9500 .
C3B O1_4 1.363(7) .
C3B C4B 1.415(8) .
C4B C8B 1.414(7) .
C4B C5B 1.414(8) .
C5B C6B 1.342(8) .
C5B H5B 0.9500 .
C6B C7B 1.442(7) .
C6B H6B 0.9500 .
C9B C10B 1.415(7) .
C10B C11B 1.343(8) .
C10B H10B 0.9500 .
C11B O1_5 1.369(6) .
C11B C12B 1.440(8) .
C12B C13B 1.390(8) .
C12B C16B 1.425(7) .
C13B C14B 1.356(8) .
C13B H13B 0.9500 .
C14B C15B 1.430(6) .
C14B H14B 0.9500 .
C17B C18B 1.407(8) .
C18B C19B 1.359(8) .
C18B H18B 0.9500 .
C19B O1_6 1.362(7) .
C19B C20B 1.433(7) .
C20B C21B 1.404(7) .
C20B C24B 1.426(7) .
C21B C22B 1.368(7) .
C21B H21B 0.9500 .
C22B O1_7 1.380(6) .
C22B C23B 1.414(7) .
C25B C26B 1.406(6) .
C26B C27B 1.371(7) .
C26B H26B 0.9500 .
C27B C28B 1.369(7) .
C27B H27B 0.9500 .
C28B C29B 1.504(7) .
C29B C30B 1.372(6) .
C30B C31B 1.387(7) .
C30B H30B 0.9500 .
C31B C32B 1.396(7) .
C31B H31B 0.9500 .
C32B C33B 1.387(6) .
C32B H32C 0.9500 .
C33B C34B 1.496(7) .
C34B C35B 1.388(7) .
C35B C36B 1.378(7) .
C35B H35B 0.9500 .
C36B C37B 1.401(6) .
C36B H36B 0.9500 .
C38B C39B 1.425(7) .
C39B O1_8 1.369(5) .
C39B C40B 1.384(7) .
C40B C41B 1.412(7) .
C40B H40B 0.9500 .
C41B C45B 1.407(7) .
C41B C42B 1.434(6) .
C42B O1_9 1.356(6) .
C42B C43B 1.359(7) .
C43B C44B 1.403(7) .
C43B H43B 0.9500 .
C46B C47B 1.436(6) .
C47B C48B 1.343(7) .
C47B H47B 0.9500 .
C48B C49B 1.428(7) .
C48B H48B 0.9500 .
C49B C50B 1.408(7) .
C49B C53B 1.428(6) .
C50B O1_10 1.359(5) .
C50B C51B 1.381(8) .
C51B C52B 1.422(7) .
C51B H51B 0.9500 .
C54B C55B 1.417(7) .
C55B C56B 1.336(7) .
C55B H55B 0.9500 .
C56B C57B 1.413(7) .
C56B H56B 0.9500 .
C57B C61B 1.386(7) .
C57B C58B 1.426(7) .
C58B O1_11 1.345(6) .
C58B C59B 1.382(7) .
C59B C60B 1.393(7) .
C59B H59B 0.9500 .
C62B C63B 1.404(6) .
C63B C64B 1.378(7) .
C63B H63B 0.9500 .
C64B C65B 1.370(7) .
C64B H64B 0.9500 .
C65B C66B 1.407(6) .
C65B H65B 0.9500 .
O1W H1WA 0.8399 .
O1W H1WB 0.8400 .
O2W H2WA 0.8398 .
O2W H2WB 0.8401 .
C1C F2C 1.312(7) .
C1C F3C 1.325(7) .
C1C F1C 1.348(6) .
C1C S1C 1.829(5) .
O1C S1C 1.430(4) .
O2C S1C 1.420(4) .
O3C S1C 1.460(3) .
C2C F5C 1.304(8) .
C2C F6C 1.304(7) .
C2C F4C 1.328(9) .
C2C S2C 1.837(6) .
O4C S2C 1.440(5) .
O5C S2C 1.405(6) .
O6C S2C 1.448(4) .
C1M O1M 1.423(5) .
C1M C6M 1.518(6) .
C1M C2M 1.534(6) .
C1M H1M 1.0000 .
C2M O2M 1.426(5) .
C2M C3M 1.529(6) .
C2M H2M 1.0000 .
C3M O3M 1.425(5) .
C3M C4M 1.534(7) .
C3M H3M 1.0000 .
C4M O4M 1.406(6) .
C4M C5M 1.527(6) .
C4M H4M 1.0000 .
C5M O5M 1.403(6) .
C5M O1M 1.424(6) .
C5M H5M 1.0000 .
C6M O6M 1.416(5) .
C6M H6MA 0.9900 .
C6M H6MB 0.9900 .
O2M H2MA 0.8400 .
O3M H3MA 0.8400 .
O4M H4MA 0.8400 .
O5M H5MA 0.8400 .
O6M H6M 0.8400 .
O3W C3W 1.352(15) .
O3W H3W 0.8400 .
O4W H4WA 0.8400 .
O4W H4WB 0.8401 .
C1_15 O1_6 1.477(12) .
C1_15 C2_15 1.5032(11) .
C2_15 C3_15 1.5101(14) .
C2_15 C4_15 1.5101(11) .
CL1R_16 C1R_16 1.7505(11) .
CL2R_16 C1R_16 1.7511(11) .
CL3R_16 C1R_16 1.7507(11) .
C1R_16 H1R_16 1.0000 .
CL1R_17 C1R_17 1.7507(11) .
CL2R_17 C1R_17 1.7508(11) .
CL3R_17 C1R_17 1.7505(13) .
C1R_17 H1_17 1.0000 .
CL1R_18 C1R_18 1.7500(11) .
CL2R_18 C1R_18 1.7498(11) .
CL3R_18 C1R_18 1.7502(12) .
C1R_18 H2_18 1.0000 .
CL1R_20 C1R_20 1.7497(11) .
CL2R_20 C1R_20 1.7499(14) .
CL3R_20 C1R_20 1.7499(12) .
C1R_20 H3_20 1.0000 .
CL1R_22 C1R_22 1.7500(12) .
CL1R_22 CL3R_22 2.364(8) 2_656
CL2R_22 CL3R_22 0.879(6) 2_656
CL2R_22 C1R_22 1.550(9) 2_656
CL2R_22 C1R_22 1.7500(14) .
CL3R_22 CL2R_22 0.879(6) 2_656
CL3R_22 C1R_22 1.356(8) 2_656
CL3R_22 C1R_22 1.7500(11) .
CL3R_22 CL1R_22 2.364(8) 2_656
C1R_22 C1R_22 1.145(7) 2_656
C1R_22 CL3R_22 1.356(8) 2_656
C1R_22 CL2R_22 1.550(9) 2_656
C1R_22 H1X_22 1.0001 .
O1_1 C1_1 1.4077(11) .
C1_1 C2_1 1.5030(11) .
C2_1 C4_1 1.5102(12) .
C2_1 C3_1 1.5102(14) .
O1_2 C1_2 1.4076(11) .
C1_2 C2_2 1.5035(12) .
C2_2 C3_2 1.5103(11) .
C2_2 C4_2 1.5106(11) .
O1_3 C1_3 1.4075(11) .
C1_3 C2_3 1.5034(11) .
C2_3 C4_3 1.5101(12) .
C2_3 C3_3 1.5102(11) .
O1_4 C1_4 1.4076(11) .
C1_4 C2_4 1.5039(11) .
C2_4 C3_4 1.5101(14) .
C2_4 C4_4 1.5102(11) .
O1_5 C1_5 1.4078(11) .
C1_5 C2_5 1.5031(14) .
C2_5 C3_5 1.5104(11) .
C2_5 C4_5 1.5105(11) .
O1_6 C1_6 1.4077(11) .
C1_6 C2_6 1.5032(11) .
C2_6 C4_6 1.5102(11) .
C2_6 C3_6 1.5102(11) .
O1_7 C1_7 1.4077(11) .
C1_7 C2_7 1.5037(12) .
C2_7 C3_7 1.5104(11) .
C2_7 C4_7 1.5104(12) .
O1_8 C1_8 1.4079(11) .
C1_8 C2_8 1.5038(11) .
C2_8 C4_8 1.5103(11) .
C2_8 C3_8 1.5105(11) .
O1_9 C1_9 1.4083(11) .
C1_9 C2_9 1.5033(11) .
C2_9 C3_9 1.5102(12) .
C2_9 C4_9 1.5105(11) .
O1_10 C1_10 1.4080(11) .
C1_10 C2_10 1.5035(11) .
C2_10 C3_10 1.5104(14) .
C2_10 C4_10 1.5107(11) .
O1_11 C1_11 1.4080(11) .
C1_11 C2_11 1.5034(11) .
C2_11 C3_11 1.5101(11) .
C2_11 C4_11 1.5106(11) .
O1_12 C1_12 1.4082(11) .
C1_12 C2_12 1.5033(11) .
C2_12 C3_12 1.5097(14) .
C2_12 C4_12 1.5102(11) .
O1_13 C1_13 1.4080(11) .
C1_13 C2_13 1.5035(11) .
C2_13 C3_13 1.5107(11) .
C2_13 C4_13 1.5107(11) .
O1_14 C1_14 1.4076(11) .
C1_14 C2_14 1.5037(11) .
C2_14 C4_14 1.5101(12) .
C2_14 C3_14 1.5103(11) .
C1R_25 CL3R_25 1.7503(11) .
C1R_25 CL1R_25 1.7506(12) .
C1R_25 CL2R_25 1.7507(14) .
C1R_25 H4_25 1.0000 .
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_4
C9A C1A C2A C3A -1.2(8) . .
N1A C1A C2A C3A 177.1(5) . .
C1A C2A C3A C4A -0.9(9) . .
C2A C3A C4A C5A 2.5(9) . .
C3A C4A C5A C6A 176.6(5) . .
C3A C4A C5A C9A -2.2(8) . .
C4A C5A C6A O1_1 -0.8(7) . .
C9A C5A C6A O1_1 178.0(4) . .
C4A C5A C6A C7A 178.7(5) . .
C9A C5A C6A C7A -2.4(7) . .
O1_1 C6A C7A C8A -177.2(4) . .
C5A C6A C7A C8A 3.2(7) . .
C6A C7A C8A N2A -0.7(8) . .
C6A C7A C8A C10A 177.2(4) . .
C2A C1A C9A N2A -176.2(5) . .
N1A C1A C9A N2A 5.7(7) . .
C2A C1A C9A C5A 1.4(7) . .
N1A C1A C9A C5A -176.7(4) . .
C4A C5A C9A N2A 177.9(5) . .
C6A C5A C9A N2A -1.0(7) . .
C4A C5A C9A C1A 0.3(7) . .
C6A C5A C9A C1A -178.6(4) . .
N2A C8A C10A O3A -173.0(4) . .
C7A C8A C10A O3A 8.9(7) . .
N2A C8A C10A N3A 6.3(6) . .
C7A C8A C10A N3A -171.9(4) . .
N3A C11A C12A C13A 174.0(5) . .
C19A C11A C12A C13A -1.3(8) . .
C11A C12A C13A C14A -0.9(9) . .
C12A C13A C14A C15A 1.8(9) . .
C13A C14A C15A C16A -178.4(5) . .
C13A C14A C15A C19A -0.3(8) . .
C14A C15A C16A C17A 176.9(5) . .
C19A C15A C16A C17A -1.2(8) . .
C14A C15A C16A O1_2 -4.1(8) . .
C19A C15A C16A O1_2 177.8(4) . .
O1_2 C16A C17A C18A -176.5(5) . .
C15A C16A C17A C18A 2.4(8) . .
C16A C17A C18A N4A -1.8(8) . .
C16A C17A C18A C20A 177.3(5) . .
C16A C15A C19A N4A -0.8(8) . .
C14A C15A C19A N4A -178.9(5) . .
C16A C15A C19A C11A 176.3(5) . .
C14A C15A C19A C11A -1.9(8) . .
C12A C11A C19A N4A 180.0(5) . .
N3A C11A C19A N4A 4.1(7) . .
C12A C11A C19A C15A 2.7(7) . .
N3A C11A C19A C15A -173.1(4) . .
N4A C18A C20A O4A -156.4(6) . .
C17A C18A C20A O4A 24.4(9) . .
N4A C18A C20A N5A 24.0(7) . .
C17A C18A C20A N5A -155.2(5) . .
N5A C21A C22A C23A 177.5(5) . .
C29A C21A C22A C23A -3.2(8) . .
C21A C22A C23A C24A -1.2(9) . .
C22A C23A C24A C25A 2.6(9) . .
C23A C24A C25A C29A 0.6(8) . .
C23A C24A C25A C26A -179.7(5) . .
C24A C25A C26A C27A -178.6(5) . .
C29A C25A C26A C27A 1.1(7) . .
C24A C25A C26A O1_3 1.6(8) . .
C29A C25A C26A O1_3 -178.7(5) . .
O1_3 C26A C27A C28A -177.8(5) . .
C25A C26A C27A C28A 2.5(8) . .
C26A C27A C28A N6A -4.3(8) . .
C26A C27A C28A C30A 175.6(5) . .
C24A C25A C29A N6A 176.2(5) . .
C26A C25A C29A N6A -3.5(7) . .
C24A C25A C29A C21A -4.9(8) . .
C26A C25A C29A C21A 175.4(5) . .
C22A C21A C29A N6A -174.9(5) . .
N5A C21A C29A N6A 4.5(7) . .
C22A C21A C29A C25A 6.2(8) . .
N5A C21A C29A C25A -174.4(5) . .
N6A C28A C30A O5A -160.2(4) . .
C27A C28A C30A O5A 19.9(7) . .
N6A C28A C30A N7A 19.9(6) . .
C27A C28A C30A N7A -160.0(4) . .
N8A C31A C32A C33A -1.3(7) . .
N7A C31A C32A C33A 176.8(5) . .
C31A C32A C33A C34A -1.0(7) . .
C32A C33A C34A C35A 2.0(8) . .
C33A C34A C35A N8A -0.9(8) . .
C33A C34A C35A N9A 179.9(5) . .
O16A C46A C47A N38A -170.9(4) . .
N37A C46A C47A N38A 10.9(6) . .
O16A C46A C47A C48A 10.2(7) . .
N37A C46A C47A C48A -168.0(4) . .
N38A C47A C48A C49A -4.6(7) . .
C46A C47A C48A C49A 174.2(4) . .
C47A C48A C49A O1_12 -177.5(4) . .
C47A C48A C49A C50A 2.0(7) . .
O1_12 C49A C50A C55A -178.2(4) . .
C48A C49A C50A C55A 2.2(7) . .
O1_12 C49A C50A C51A -0.2(7) . .
C48A C49A C50A C51A -179.7(5) . .
C49A C50A C51A C52A -176.7(5) . .
C55A C50A C51A C52A 1.4(7) . .
C50A C51A C52A C53A 1.0(8) . .
C51A C52A C53A C54A -0.9(9) . .
C52A C53A C54A N39A 177.1(5) . .
C52A C53A C54A C55A -1.5(8) . .
C49A C50A C55A N38A -4.6(7) . .
C51A C50A C55A N38A 177.3(4) . .
C49A C50A C55A C54A 174.4(4) . .
C51A C50A C55A C54A -3.7(7) . .
C53A C54A C55A N38A -177.2(4) . .
N39A C54A C55A N38A 4.1(6) . .
C53A C54A C55A C50A 3.8(7) . .
N39A C54A C55A C50A -174.9(4) . .
O17A C56A C57A N40A 173.2(5) . .
N39A C56A C57A N40A -7.9(7) . .
O17A C56A C57A C58A -6.5(7) . .
N39A C56A C57A C58A 172.4(4) . .
N40A C57A C58A C59A 0.1(8) . .
C56A C57A C58A C59A 179.8(4) . .
C57A C58A C59A O1_13 175.9(5) . .
C57A C58A C59A C60A -3.0(7) . .
O1_13 C59A C60A C61A 3.4(7) . .
C58A C59A C60A C61A -177.6(5) . .
O1_13 C59A C60A C65A -175.1(4) . .
C58A C59A C60A C65A 3.9(7) . .
C59A C60A C61A C62A -179.3(5) . .
C65A C60A C61A C62A -0.8(7) . .
C60A C61A C62A C63A 1.8(8) . .
C61A C62A C63A C64A -0.4(7) . .
C62A C63A C64A N41A 174.0(4) . .
C62A C63A C64A C65A -2.0(7) . .
C63A C64A C65A N40A -178.0(4) . .
N41A C64A C65A N40A 5.7(6) . .
C63A C64A C65A C60A 2.9(7) . .
N41A C64A C65A C60A -173.5(4) . .
C61A C60A C65A N40A 179.4(4) . .
C59A C60A C65A N40A -2.0(7) . .
C61A C60A C65A C64A -1.5(7) . .
C59A C60A C65A C64A 177.1(4) . .
O18A C66A C67A N42A -168.1(4) . .
N41A C66A C67A N42A 11.3(6) . .
O18A C66A C67A C68A 10.7(7) . .
N41A C66A C67A C68A -170.0(4) . .
N42A C67A C68A C69A -4.6(7) . .
C66A C67A C68A C69A 176.8(4) . .
C67A C68A C69A O1_14 -174.3(4) . .
C67A C68A C69A C70A 5.6(7) . .
O1_14 C69A C70A C71A -3.6(7) . .
C68A C69A C70A C71A 176.5(5) . .
O1_14 C69A C70A C75A 178.2(4) . .
C68A C69A C70A C75A -1.8(7) . .
C69A C70A C71A C72A -178.5(5) . .
C75A C70A C71A C72A -0.3(7) . .
C70A C71A C72A C73A 1.2(8) . .
C71A C72A C73A C74A -0.4(8) . .
C72A C73A C74A C75A -1.3(8) . .
C72A C73A C74A N43A 177.4(4) . .
C73A C74A C75A N42A -177.1(5) . .
N43A C74A C75A N42A 4.2(7) . .
C73A C74A C75A C70A 2.1(7) . .
N43A C74A C75A C70A -176.6(4) . .
C71A C70A C75A N42A 178.0(4) . .
C69A C70A C75A N42A -3.8(7) . .
C71A C70A C75A C74A -1.2(7) . .
C69A C70A C75A C74A 177.0(4) . .
C2A C1A N1A O2A -155.2(5) . .
C9A C1A N1A O2A 23.0(7) . .
C2A C1A N1A O1A 25.8(7) . .
C9A C1A N1A O1A -156.0(5) . .
C7A C8A N2A C9A -2.6(7) . .
C10A C8A N2A C9A 179.5(4) . .
C1A C9A N2A C8A -179.2(4) . .
C5A C9A N2A C8A 3.4(7) . .
O3A C10A N3A C11A 4.8(8) . .
C8A C10A N3A C11A -174.4(5) . .
C12A C11A N3A C10A 13.5(8) . .
C19A C11A N3A C10A -170.9(5) . .
C17A C18A N4A C19A 0.0(8) . .
C20A C18A N4A C19A -179.2(5) . .
C15A C19A N4A C18A 1.4(7) . .
C11A C19A N4A C18A -175.8(5) . .
O4A C20A N5A C21A 4.8(10) . .
C18A C20A N5A C21A -175.5(5) . .
C22A C21A N5A C20A -11.9(9) . .
C29A C21A N5A C20A 168.7(5) . .
C27A C28A N6A C29A 2.0(7) . .
C30A C28A N6A C29A -177.9(4) . .
C25A C29A N6A C28A 2.0(7) . .
C21A C29A N6A C28A -176.9(4) . .
O5A C30A N7A C31A 0.8(8) . .
C28A C30A N7A C31A -179.4(4) . .
N8A C31A N7A C30A 171.2(4) . .
C32A C31A N7A C30A -7.1(8) . .
C34A C35A N8A C31A -1.3(7) . .
N9A C35A N8A C31A 178.0(4) . .
N7A C31A N8A C35A -175.9(4) . .
C32A C31A N8A C35A 2.4(7) . .
O6A C36A N9A C35A -13.5(9) . .
C1B C36A N9A C35A 165.4(5) . .
N8A C35A N9A C36A -153.6(5) . .
C34A C35A N9A C36A 25.7(8) . .
O7A C37A N12A C7B -6.6(8) . .
C9B C37A N12A C7B 171.4(5) . .
O8A C38A N15A C15B -3.2(10) . .
C17B C38A N15A C15B 177.7(5) . .
O9A C39A N18A N19A 2.6(7) . .
C23B C39A N18A N19A -172.8(4) . .
O10A C40A N19A N18A 10.7(7) . .
C25B C40A N19A N18A -167.8(4) . .
C39A N18A N19A C40A -169.3(4) . .
C25B N20A N21A C28B 0.3(6) . .
C25B N20A N21A CU1 -176.1(3) . .
C34B N23A N24A C37B 1.4(6) . .
CU1 N23A N24A C37B -169.2(3) . .
O11A C41A N25A N26A 3.3(7) . .
C37B C41A N25A N26A -178.0(4) . .
O12A C42A N26A N25A 2.7(7) . .
C38B C42A N26A N25A -175.7(4) . .
C41A N25A N26A C42A -164.8(4) . .
O13A C43A N29A C46B -2.5(9) . .
C44B C43A N29A C46B 178.0(5) . .
O14A C44A N32A C54B -1.7(9) . .
C52B C44A N32A C54B 179.5(4) . .
O15A C45A N35A C62B -7.6(7) . .
C60B C45A N35A C62B 170.7(4) . .
O16A C46A N37A C66B 5.5(8) . .
C47A C46A N37A C66B -176.3(4) . .
C48A C47A N38A C55A 2.4(7) . .
C46A C47A N38A C55A -176.4(4) . .
C50A C55A N38A C47A 2.3(6) . .
C54A C55A N38A C47A -176.7(4) . .
O17A C56A N39A C54A 5.7(8) . .
C57A C56A N39A C54A -173.2(5) . .
C53A C54A N39A C56A 19.2(8) . .
C55A C54A N39A C56A -162.2(5) . .
C58A C57A N40A C65A 1.8(7) . .
C56A C57A N40A C65A -177.9(4) . .
C64A C65A N40A C57A -179.8(4) . .
C60A C65A N40A C57A -0.7(7) . .
O18A C66A N41A C64A 12.0(8) . .
C67A C66A N41A C64A -167.3(4) . .
C63A C64A N41A C66A -0.2(7) . .
C65A C64A N41A C66A 176.1(4) . .
C68A C67A N42A C75A -0.7(7) . .
C66A C67A N42A C75A 177.9(4) . .
C74A C75A N42A C67A -175.8(4) . .
C70A C75A N42A C67A 5.0(6) . .
C73A C74A N43A O19A -163.6(4) . .
C75A C74A N43A O19A 15.1(7) . .
C73A C74A N43A O20A 15.4(6) . .
C75A C74A N43A O20A -165.8(4) . .
C8B N10A C1B C2B -0.4(8) . .
C8B N10A C1B C36A -176.1(5) . .
O6A C36A C1B N10A -172.2(5) . .
N9A C36A C1B N10A 8.8(7) . .
O6A C36A C1B C2B 11.7(8) . .
N9A C36A C1B C2B -167.3(5) . .
N10A C1B C2B C3B -1.7(9) . .
C36A C1B C2B C3B 173.9(5) . .
C1B C2B C3B O1_4 -174.1(6) . .
C1B C2B C3B C4B 2.4(8) . .
O1_4 C3B C4B C8B 175.6(5) . .
C2B C3B C4B C8B -1.2(8) . .
O1_4 C3B C4B C5B -2.1(8) . .
C2B C3B C4B C5B -179.0(6) . .
C8B C4B C5B C6B 2.7(8) . .
C3B C4B C5B C6B -179.5(6) . .
C4B C5B C6B C7B -0.9(9) . .
C8B N11A C7B N12A -179.4(4) . .
C8B N11A C7B C6B 1.8(8) . .
C37A N12A C7B N11A 170.6(5) . .
C37A N12A C7B C6B -10.6(8) . .
C5B C6B C7B N11A -1.5(8) . .
C5B C6B C7B N12A 179.9(5) . .
C1B N10A C8B N11A -179.0(5) . .
C1B N10A C8B C4B 1.7(7) . .
C7B N11A C8B N10A -179.2(5) . .
C7B N11A C8B C4B 0.1(7) . .
C5B C4B C8B N10A 177.0(5) . .
C3B C4B C8B N10A -0.9(8) . .
C5B C4B C8B N11A -2.3(8) . .
C3B C4B C8B N11A 179.7(5) . .
C16B N13A C9B C10B 0.4(7) . .
C16B N13A C9B C37A -177.1(4) . .
O7A C37A C9B N13A 179.0(5) . .
N12A C37A C9B N13A 1.0(7) . .
O7A C37A C9B C10B 1.3(7) . .
N12A C37A C9B C10B -176.7(5) . .
N13A C9B C10B C11B -0.6(8) . .
C37A C9B C10B C11B 176.9(5) . .
C9B C10B C11B O1_5 179.5(5) . .
C9B C10B C11B C12B -0.3(8) . .
C10B C11B C12B C13B -177.4(5) . .
O1_5 C11B C12B C13B 2.8(8) . .
C10B C11B C12B C16B 1.4(8) . .
O1_5 C11B C12B C16B -178.4(5) . .
C16B C12B C13B C14B 1.6(8) . .
C11B C12B C13B C14B -179.6(5) . .
C12B C13B C14B C15B 0.8(8) . .
C16B N14A C15B N15A -179.3(4) . .
C16B N14A C15B C14B 0.9(7) . .
C38A N15A C15B N14A 176.5(5) . .
C38A N15A C15B C14B -3.8(9) . .
C13B C14B C15B N14A -2.2(8) . .
C13B C14B C15B N15A 178.0(5) . .
C9B N13A C16B N14A -179.0(4) . .
C9B N13A C16B C12B 0.8(7) . .
C15B N14A C16B N13A -178.4(4) . .
C15B N14A C16B C12B 1.7(7) . .
C13B C12B C16B N13A 177.2(5) . .
C11B C12B C16B N13A -1.7(8) . .
C13B C12B C16B N14A -3.0(8) . .
C11B C12B C16B N14A 178.2(5) . .
C24B N16A C17B C18B 2.4(8) . .
C24B N16A C17B C38A -179.7(5) . .
O8A C38A C17B N16A 177.6(5) . .
N15A C38A C17B N16A -3.3(7) . .
O8A C38A C17B C18B -4.3(8) . .
N15A C38A C17B C18B 174.8(5) . .
N16A C17B C18B C19B 0.4(9) . .
C38A C17B C18B C19B -177.6(5) . .
C17B C18B C19B O1_6 178.2(5) . .
C17B C18B C19B C20B -3.2(8) . .
C18B C19B C20B C21B -176.5(5) . .
O1_6 C19B C20B C21B 2.3(8) . .
C18B C19B C20B C24B 3.2(8) . .
O1_6 C19B C20B C24B -178.1(5) . .
C24B C20B C21B C22B -0.9(7) . .
C19B C20B C21B C22B 178.8(5) . .
C20B C21B C22B O1_7 -176.1(4) . .
C20B C21B C22B C23B 3.7(7) . .
C24B C17V C23B C22B 1.0(7) . .
C24B C17V C23B C39A -177.2(4) . .
C21B C22B C23B C17V -3.8(7) . .
O1_7 C22B C23B C17V 176.0(4) . .
C21B C22B C23B C39A 174.1(5) . .
O1_7 C22B C23B C39A -6.1(7) . .
O9A C39A C23B C17V -9.7(7) . .
N18A C39A C23B C17V 165.7(4) . .
O9A C39A C23B C22B 172.3(5) . .
N18A C39A C23B C22B -12.3(7) . .
C17B N16A C24B C17V 178.9(5) . .
C17B N16A C24B C20B -2.3(7) . .
C23B C17V C24B N16A -179.3(4) . .
C23B C17V C24B C20B 1.8(7) . .
C21B C20B C24B N16A 179.3(5) . .
C19B C20B C24B N16A -0.4(7) . .
C21B C20B C24B C17V -1.8(7) . .
C19B C20B C24B C17V 178.5(5) . .
N21A N20A C25B C26B -2.8(7) . .
N21A N20A C25B C40A 175.7(4) . .
O10A C40A C25B N20A 178.3(4) . .
N19A C40A C25B N20A -3.2(6) . .
O10A C40A C25B C26B -3.2(7) . .
N19A C40A C25B C26B 175.4(4) . .
N20A C25B C26B C27B 2.3(7) . .
C40A C25B C26B C27B -176.1(4) . .
C25B C26B C27B C28B 0.6(7) . .
N20A N21A C28B C27B 2.5(7) . .
CU1 N21A C28B C27B 179.2(4) . .
N20A N21A C28B C29B -176.0(4) . .
CU1 N21A C28B C29B 0.6(5) . .
C26B C27B C28B N21A -2.9(7) . .
C26B C27B C28B C29B 175.4(4) . .
C33B N22A C29B C30B 0.3(7) . .
CU1 N22A C29B C30B 172.9(3) . .
C33B N22A C29B C28B 179.5(4) . .
CU1 N22A C29B C28B -7.9(5) . .
N21A C28B C29B N22A 4.5(5) . .
C27B C28B C29B N22A -174.0(5) . .
N21A C28B C29B C30B -176.5(5) . .
C27B C28B C29B C30B 5.0(8) . .
N22A C29B C30B C31B -1.0(7) . .
C28B C29B C30B C31B -180.0(4) . .
C29B C30B C31B C32B 1.3(7) . .
C30B C31B C32B C33B -0.8(7) . .
C29B N22A C33B C32B 0.1(7) . .
CU1 N22A C33B C32B -172.6(3) . .
C29B N22A C33B C34B -179.7(4) . .
CU1 N22A C33B C34B 7.7(5) . .
C31B C32B C33B N22A 0.1(7) . .
C31B C32B C33B C34B 179.9(4) . .
N24A N23A C34B C35B -1.4(7) . .
CU1 N23A C34B C35B 169.7(3) . .
N24A N23A C34B C33B 178.0(4) . .
CU1 N23A C34B C33B -10.9(5) . .
N22A C33B C34B N23A 2.4(5) . .
C32B C33B C34B N23A -177.4(5) . .
N22A C33B C34B C35B -178.3(4) . .
C32B C33B C34B C35B 2.0(8) . .
N23A C34B C35B C36B -0.7(7) . .
C33B C34B C35B C36B 180.0(4) . .
C34B C35B C36B C37B 2.7(7) . .
N23A N24A C37B C36B 0.8(7) . .
N23A N24A C37B C41A -178.6(4) . .
C35B C36B C37B N24A -2.9(7) . .
C35B C36B C37B C41A 176.5(4) . .
O11A C41A C37B N24A -167.1(5) . .
N25A C41A C37B N24A 14.2(6) . .
O11A C41A C37B C36B 13.5(7) . .
N25A C41A C37B C36B -165.2(4) . .
C45B C27V C38B C39B 1.7(7) . .
C45B C27V C38B C42A -176.7(4) . .
O12A C42A C38B C27V -6.9(7) . .
N26A C42A C38B C27V 171.5(4) . .
O12A C42A C38B C39B 174.8(5) . .
N26A C42A C38B C39B -6.8(7) . .
C27V C38B C39B O1_8 179.0(4) . .
C42A C38B C39B O1_8 -2.8(7) . .
C27V C38B C39B C40B -1.8(7) . .
C42A C38B C39B C40B 176.4(5) . .
O1_8 C39B C40B C41B 179.5(4) . .
C38B C39B C40B C41B 0.4(7) . .
C39B C40B C41B C45B 1.1(7) . .
C39B C40B C41B C42B -178.2(5) . .
C45B C41B C42B O1_9 -176.9(4) . .
C40B C41B C42B O1_9 2.4(7) . .
C45B C41B C42B C43B 0.5(7) . .
C40B C41B C42B C43B 179.8(5) . .
O1_9 C42B C43B C44B 176.8(5) . .
C41B C42B C43B C44B -0.4(8) . .
C45B N28A C44B C43B 0.1(7) . .
C45B N28A C44B C43A 178.2(4) . .
C42B C43B C44B N28A 0.1(8) . .
C42B C43B C44B C43A -177.9(5) . .
O13A C43A C44B N28A 178.3(5) . .
N29A C43A C44B N28A -2.2(6) . .
O13A C43A C44B C43B -3.5(7) . .
N29A C43A C44B C43B 176.0(4) . .
C44B N28A C45B C41B 0.0(7) . .
C44B N28A C45B C27V -178.5(4) . .
C40B C41B C45B N28A -179.7(5) . .
C42B C41B C45B N28A -0.3(7) . .
C40B C41B C45B C27V -1.2(7) . .
C42B C41B C45B C27V 178.1(5) . .
C38B C27V C45B N28A 178.4(4) . .
C38B C27V C45B C41B -0.2(7) . .
C53B N30A C46B N29A -177.1(4) . .
C53B N30A C46B C47B 2.7(7) . .
C43A N29A C46B N30A 178.8(5) . .
C43A N29A C46B C47B -1.0(8) . .
N30A C46B C47B C48B -3.8(8) . .
N29A C46B C47B C48B 176.0(5) . .
C46B C47B C48B C49B 0.8(8) . .
C47B C48B C49B C50B -176.8(5) . .
C47B C48B C49B C53B 2.7(8) . .
C53B C49B C50B O1_10 -177.2(4) . .
C48B C49B C50B O1_10 2.4(8) . .
C53B C49B C50B C51B 1.2(8) . .
C48B C49B C50B C51B -179.3(5) . .
O1_10 C50B C51B C52B 179.2(5) . .
C49B C50B C51B C52B 1.1(8) . .
C53B N31A C52B C51B 1.3(8) . .
C53B N31A C52B C44A 179.7(4) . .
C50B C51B C52B N31A -2.5(8) . .
C50B C51B C52B C44A 179.2(5) . .
O14A C44A C52B N31A 176.9(5) . .
N32A C44A C52B N31A -4.2(7) . .
O14A C44A C52B C51B -4.6(8) . .
N32A C44A C52B C51B 174.3(5) . .
C52B N31A C53B N30A -176.9(4) . .
C52B N31A C53B C49B 1.3(7) . .
C46B N30A C53B N31A 179.5(4) . .
C46B N30A C53B C49B 1.3(7) . .
C50B C49B C53B N31A -2.5(7) . .
C48B C49B C53B N31A 178.0(5) . .
C50B C49B C53B N30A 175.6(5) . .
C48B C49B C53B N30A -4.0(7) . .
C61B N33A C54B N32A 179.6(4) . .
C61B N33A C54B C55B 1.2(7) . .
C44A N32A C54B N33A 176.8(5) . .
C44A N32A C54B C55B -4.6(8) . .
N33A C54B C55B C56B -2.9(8) . .
N32A C54B C55B C56B 178.7(5) . .
C54B C55B C56B C57B 1.6(8) . .
C55B C56B C57B C61B 1.0(7) . .
C55B C56B C57B C58B -178.6(5) . .
C61B C57B C58B O1_11 -177.4(4) . .
C56B C57B C58B O1_11 2.3(7) . .
C61B C57B C58B C59B 2.0(7) . .
C56B C57B C58B C59B -178.3(5) . .
O1_11 C58B C59B C60B -179.6(4) . .
C57B C58B C59B C60B 1.1(7) . .
C61B N34A C60B C59B 1.4(7) . .
C61B N34A C60B C45A -177.9(4) . .
C58B C59B C60B N34A -2.9(7) . .
C58B C59B C60B C45A 176.4(4) . .
O15A C45A C60B N34A -156.8(4) . .
N35A C45A C60B N34A 24.9(6) . .
O15A C45A C60B C59B 23.8(6) . .
N35A C45A C60B C59B -154.5(4) . .
C60B N34A C61B N33A -178.5(4) . .
C60B N34A C61B C57B 1.9(6) . .
C54B N33A C61B N34A -177.8(4) . .
C54B N33A C61B C57B 1.8(7) . .
C56B C57B C61B N34A 176.7(4) . .
C58B C57B C61B N34A -3.6(7) . .
C56B C57B C61B N33A -2.9(7) . .
C58B C57B C61B N33A 176.8(4) . .
C66B N36A C62B N35A 177.1(4) . .
C66B N36A C62B C63B -0.2(6) . .
C45A N35A C62B N36A 172.9(4) . .
C45A N35A C62B C63B -9.8(7) . .
N36A C62B C63B C64B -0.1(7) . .
N35A C62B C63B C64B -177.1(4) . .
C62B C63B C64B C65B -0.9(7) . .
C63B C64B C65B C66B 2.0(7) . .
C62B N36A C66B N37A -177.8(4) . .
C62B N36A C66B C65B 1.4(6) . .
C46A N37A C66B N36A 178.6(4) . .
C46A N37A C66B C65B -0.5(8) . .
C64B C65B C66B N36A -2.3(7) . .
C64B C65B C66B N37A 176.8(4) . .
F2C C1C S1C O2C 178.2(3) . .
F3C C1C S1C O2C -60.6(4) . .
F1C C1C S1C O2C 57.3(4) . .
F2C C1C S1C O1C 58.0(4) . .
F3C C1C S1C O1C 179.2(4) . .
F1C C1C S1C O1C -62.9(4) . .
F2C C1C S1C O3C -61.6(4) . .
F3C C1C S1C O3C 59.6(4) . .
F1C C1C S1C O3C 177.5(4) . .
F5C C2C S2C O5C -178.9(5) . .
F6C C2C S2C O5C 60.6(7) . .
F4C C2C S2C O5C -59.5(5) . .
F5C C2C S2C O4C 61.0(5) . .
F6C C2C S2C O4C -59.5(6) . .
F4C C2C S2C O4C -179.6(4) . .
F5C C2C S2C O6C -58.7(6) . .
F6C C2C S2C O6C -179.1(5) . .
F4C C2C S2C O6C 60.7(5) . .
O1M C1M C2M O2M 175.1(4) . .
C6M C1M C2M O2M -65.3(5) . .
O1M C1M C2M C3M 55.3(5) . .
C6M C1M C2M C3M 174.9(4) . .
O2M C2M C3M O3M 69.2(5) . .
C1M C2M C3M O3M -174.6(4) . .
O2M C2M C3M C4M -169.8(4) . .
C1M C2M C3M C4M -53.6(5) . .
O3M C3M C4M O4M 56.6(5) . .
C2M C3M C4M O4M -65.1(5) . .
O3M C3M C4M C5M 176.5(4) . .
C2M C3M C4M C5M 54.7(5) . .
O4M C4M C5M O5M -52.8(5) . .
C3M C4M C5M O5M -176.5(4) . .
O4M C4M C5M O1M 65.4(5) . .
C3M C4M C5M O1M -58.3(5) . .
O1M C1M C6M O6M -68.4(5) . .
C2M C1M C6M O6M 170.4(4) . .
C6M C1M O1M C5M 177.8(4) . .
C2M C1M O1M C5M -60.9(5) . .
O5M C5M O1M C1M -176.7(4) . .
C4M C5M O1M C1M 63.0(5) . .
O1_6 C1_15 C2_15 C3_15 -43.7(15) . .
O1_6 C1_15 C2_15 C4_15 -170.3(10) . .
CL2R_22 CL3R_22 C1R_22 C1R_22 159.4(8) 2_656 2_656
CL1R_22 CL3R_22 C1R_22 C1R_22 30.6(5) 2_656 2_656
CL2R_22 CL3R_22 C1R_22 CL3R_22 159.4(8) 2_656 2_656
C1R_22 CL3R_22 C1R_22 CL3R_22 0.004(2) 2_656 2_656
CL1R_22 CL3R_22 C1R_22 CL3R_22 30.6(5) 2_656 2_656
C1R_22 CL3R_22 C1R_22 CL2R_22 -159.4(8) 2_656 2_656
CL1R_22 CL3R_22 C1R_22 CL2R_22 -128.7(5) 2_656 2_656
CL2R_22 CL3R_22 C1R_22 CL1R_22 -67.4(5) 2_656 .
C1R_22 CL3R_22 C1R_22 CL1R_22 133.3(8) 2_656 .
CL1R_22 CL3R_22 C1R_22 CL1R_22 163.9(3) 2_656 .
CL2R_22 CL3R_22 C1R_22 CL2R_22 169.0(4) 2_656 .
C1R_22 CL3R_22 C1R_22 CL2R_22 9.6(4) 2_656 .
CL1R_22 CL3R_22 C1R_22 CL2R_22 40.3(3) 2_656 .
CL3R_22 CL1R_22 C1R_22 C1R_22 -96.4(8) 2_656 2_656
CL3R_22 CL1R_22 C1R_22 CL2R_22 -179.1(6) 2_656 2_656
CL3R_22 CL1R_22 C1R_22 CL3R_22 -151.2(6) 2_656 .
CL3R_22 CL1R_22 C1R_22 CL2R_22 -27.7(2) 2_656 .
CL3R_22 CL2R_22 C1R_22 C1R_22 -158.6(8) 2_656 2_656
C1R_22 CL2R_22 C1R_22 CL3R_22 158.6(8) 2_656 2_656
CL3R_22 CL2R_22 C1R_22 CL2R_22 -158.6(8) 2_656 2_656
C1R_22 CL2R_22 C1R_22 CL2R_22 -0.007(1) 2_656 2_656
CL3R_22 CL2R_22 C1R_22 CL3R_22 -167.2(5) 2_656 .
C1R_22 CL2R_22 C1R_22 CL3R_22 -8.6(3) 2_656 .
CL3R_22 CL2R_22 C1R_22 CL1R_22 69.0(5) 2_656 .
C1R_22 CL2R_22 C1R_22 CL1R_22 -132.4(7) 2_656 .
C7A C6A O1_1 C1_1 0.9(7) . .
C5A C6A O1_1 C1_1 -179.5(4) . .
C6A O1_1 C1_1 C2_1 175.9(4) . .
O1_1 C1_1 C2_1 C4_1 -177.8(4) . .
O1_1 C1_1 C2_1 C3_1 58.3(6) . .
C17A C16A O1_2 C1_2 -1.1(8) . .
C15A C16A O1_2 C1_2 180.0(5) . .
C16A O1_2 C1_2 C2_2 179.9(4) . .
O1_2 C1_2 C2_2 C3_2 179.6(4) . .
O1_2 C1_2 C2_2 C4_2 54.3(6) . .
C27A C26A O1_3 C1_3 -13.1(8) . .
C25A C26A O1_3 C1_3 166.7(5) . .
C26A O1_3 C1_3 C2_3 178.4(5) . .
O1_3 C1_3 C2_3 C4_3 55.4(9) . .
O1_3 C1_3 C2_3 C3_3 -178.1(7) . .
C2B C3B O1_4 C1_4 3.3(9) . .
C4B C3B O1_4 C1_4 -173.2(6) . .
C3B O1_4 C1_4 C2_4 169.5(6) . .
O1_4 C1_4 C2_4 C3_4 57.5(9) . .
O1_4 C1_4 C2_4 C4_4 -179.7(6) . .
C10B C11B O1_5 C1_5 0.0(9) . .
C12B C11B O1_5 C1_5 179.8(5) . .
C11B O1_5 C1_5 C2_5 -81.9(8) . .
O1_5 C1_5 C2_5 C3_5 -54.8(9) . .
O1_5 C1_5 C2_5 C4_5 -178.4(8) . .
C18B C19B O1_6 C1_6 13.0(10) . .
C20B C19B O1_6 C1_6 -165.6(7) . .
C18B C19B O1_6 C1_15 -12.6(10) . .
C20B C19B O1_6 C1_15 168.7(8) . .
C2_15 C1_15 O1_6 C19B -171.8(8) . .
C19B O1_6 C1_6 C2_6 -176.2(7) . .
O1_6 C1_6 C2_6 C4_6 53.6(12) . .
O1_6 C1_6 C2_6 C3_6 174.5(10) . .
C21B C22B O1_7 C1_7 17.5(7) . .
C23B C22B O1_7 C1_7 -162.3(4) . .
C22B O1_7 C1_7 C2_7 163.3(4) . .
O1_7 C1_7 C2_7 C3_7 172.1(5) . .
O1_7 C1_7 C2_7 C4_7 -62.2(6) . .
C40B C39B O1_8 C1_8 -2.7(7) . .
C38B C39B O1_8 C1_8 176.5(5) . .
C39B O1_8 C1_8 C2_8 -175.5(4) . .
O1_8 C1_8 C2_8 C4_8 -66.9(6) . .
O1_8 C1_8 C2_8 C3_8 168.0(6) . .
C43B C42B O1_9 C1_9 -4.6(8) . .
C41B C42B O1_9 C1_9 172.7(5) . .
C42B O1_9 C1_9 C2_9 -168.6(5) . .
O1_9 C1_9 C2_9 C3_9 -62.4(7) . .
O1_9 C1_9 C2_9 C4_9 173.5(5) . .
C51B C50B O1_10 C1_10 -4.0(8) . .
C49B C50B O1_10 C1_10 174.2(5) . .
C50B O1_10 C1_10 C2_10 -178.9(5) . .
O1_10 C1_10 C2_10 C3_10 -56.7(7) . .
O1_10 C1_10 C2_10 C4_10 179.8(5) . .
C59B C58B O1_11 C1_11 -0.6(7) . .
C57B C58B O1_11 C1_11 178.8(4) . .
C58B O1_11 C1_11 C2_11 -179.6(4) . .
O1_11 C1_11 C2_11 C3_11 62.2(6) . .
O1_11 C1_11 C2_11 C4_11 -173.2(5) . .
C48A C49A O1_12 C1_12 -0.8(7) . .
C50A C49A O1_12 C1_12 179.7(4) . .
C49A O1_12 C1_12 C2_12 179.0(5) . .
O1_12 C1_12 C2_12 C3_12 56.7(10) . .
O1_12 C1_12 C2_12 C4_12 174.9(7) . .
C58A C59A O1_13 C1_13 -7.2(7) . .
C60A C59A O1_13 C1_13 171.8(4) . .
C59A O1_13 C1_13 C2_13 -171.0(4) . .
O1_13 C1_13 C2_13 C3_13 58.6(6) . .
O1_13 C1_13 C2_13 C4_13 -178.7(4) . .
C68A C69A O1_14 C1_14 -13.0(7) . .
C70A C69A O1_14 C1_14 167.1(4) . .
C69A O1_14 C1_14 C2_14 -176.7(4) . .
O1_14 C1_14 C2_14 C4_14 51.1(6) . .
O1_14 C1_14 C2_14 C3_14 176.4(4) . .
