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#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/30/7043048.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_7043048
loop_
_publ_author_name
'Ghadwal, Rajendra S.'
'Lamm, Jan-Hendrik'
'Rottschaefer, Dennis'
'Schürmann, Christian J.'
'Demeshko, Serhiy'
_publ_section_title
;
 Facile Routes to Abnormal-NHC-Cobalt(II) Complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01778B
_journal_year                    2017
_chemical_formula_moiety         '4(C66 H80 Co I2 N4), C6 H6, 3(C4 H8 O)'
_chemical_formula_sum            'C70.5 H87.5 Co I2 N4 O0.75'
_chemical_formula_weight         1315.67
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.142(2)
_cell_angle_beta                 91.419(2)
_cell_angle_gamma                90.082(2)
_cell_formula_units_Z            4
_cell_length_a                   10.437(2)
_cell_length_b                   21.065(3)
_cell_length_c                   30.004(3)
_cell_measurement_reflns_used    5
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      4.713
_cell_measurement_theta_min      3.5495
_cell_volume                     6594.5(17)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            292417
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         21.445
_diffrn_reflns_theta_min         1.540
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/1
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             2710
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1644
_refine_ls_number_reflns         30586
_refine_ls_number_restraints     1079
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²+7.0617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23752
_reflns_number_total             30586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01778b2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C70.50 H87.50 Co I2 N4 O0.75'
_cod_database_code               7043048
_shelx_shelxl_version_number     2014/7
_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   0.848
_shelx_estimated_absorpt_t_max   0.944
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
O74 O 0.6295(5) 0.5682(2) 0.97452(12) 0.0810(16) Uani 0.730(6) 1 d D U P A 1
C75 C 0.6480(8) 0.5552(4) 0.92907(19) 0.078(2) Uani 0.730(6) 1 d D U P A 1
H75A H 0.6520 0.5955 0.9122 0.093 Uiso 0.730(6) 1 calc R U P A 1
H75B H 0.5754 0.5298 0.9168 0.093 Uiso 0.730(6) 1 calc R U P A 1
C76 C 0.7691(8) 0.5197(3) 0.9245(2) 0.077(2) Uani 0.730(6) 1 d D U P A 1
H76A H 0.8383 0.5476 0.9139 0.092 Uiso 0.730(6) 1 calc R U P A 1
H76B H 0.7579 0.4836 0.9036 0.092 Uiso 0.730(6) 1 calc R U P A 1
C77 C 0.7994(7) 0.4957(3) 0.9733(2) 0.0594(17) Uani 0.730(6) 1 d D U P A 1
H77A H 0.8058 0.4488 0.9740 0.071 Uiso 0.730(6) 1 calc R U P A 1
H77B H 0.8811 0.5140 0.9849 0.071 Uiso 0.730(6) 1 calc R U P A 1
C78 C 0.6866(6) 0.5185(3) 1.00122(19) 0.0491(14) Uani 0.730(6) 1 d D U P A 1
H78A H 0.6248 0.4836 1.0060 0.059 Uiso 0.730(6) 1 calc R U P A 1
H78B H 0.7171 0.5350 1.0305 0.059 Uiso 0.730(6) 1 calc R U P A 1
O74' O 0.8539(15) 0.5129(7) 0.9469(5) 0.105(4) Uani 0.270(6) 1 d D U P A 2
C75' C 0.8120(18) 0.4982(8) 0.9911(6) 0.074(4) Uani 0.270(6) 1 d D U P A 2
H75X H 0.8503 0.5279 1.0133 0.089 Uiso 0.270(6) 1 calc R U P A 2
H75Y H 0.8361 0.4543 0.9995 0.089 Uiso 0.270(6) 1 calc R U P A 2
C76' C 0.6692(18) 0.5054(9) 0.9884(5) 0.083(4) Uani 0.270(6) 1 d D U P A 2
H76X H 0.6404 0.5321 1.0134 0.099 Uiso 0.270(6) 1 calc R U P A 2
H76Y H 0.6280 0.4632 0.9908 0.099 Uiso 0.270(6) 1 calc R U P A 2
C77' C 0.6289(17) 0.5366(11) 0.9435(7) 0.082(4) Uani 0.270(6) 1 d D U P A 2
H77X H 0.5768 0.5075 0.9244 0.098 Uiso 0.270(6) 1 calc R U P A 2
H77Y H 0.5813 0.5767 0.9480 0.098 Uiso 0.270(6) 1 calc R U P A 2
C78' C 0.7575(19) 0.5482(12) 0.9250(7) 0.096(4) Uani 0.270(6) 1 d D U P A 2
H78X H 0.7555 0.5369 0.8929 0.116 Uiso 0.270(6) 1 calc R U P A 2
H78Y H 0.7782 0.5939 0.9276 0.116 Uiso 0.270(6) 1 calc R U P A 2
O81 O 0.4179(10) 0.0013(6) 0.5720(3) 0.094(3) Uani 0.335(4) 1 d D U P B -1
C81 C 0.4749(14) 0.0030(9) 0.5297(4) 0.099(4) Uani 0.335(4) 1 d D U P B -1
H81A H 0.4898 0.0475 0.5206 0.119 Uiso 0.335(4) 1 calc R U P B -1
H81B H 0.4178 -0.0175 0.5071 0.119 Uiso 0.335(4) 1 calc R U P B -1
C82 C 0.5981(16) -0.0315(11) 0.5334(5) 0.121(4) Uani 0.335(4) 1 d D U P B -1
H82A H 0.6654 -0.0087 0.5171 0.145 Uiso 0.335(4) 1 calc R U P B -1
H82B H 0.5890 -0.0748 0.5207 0.145 Uiso 0.335(4) 1 calc R U P B -1
C83 C 0.6333(16) -0.0346(12) 0.5841(5) 0.129(4) Uani 0.335(4) 1 d D U P B -1
H83A H 0.6500 -0.0788 0.5938 0.155 Uiso 0.335(4) 1 calc R U P B -1
H83B H 0.7089 -0.0080 0.5917 0.155 Uiso 0.335(4) 1 calc R U P B -1
C84 C 0.5166(14) -0.0093(11) 0.6037(4) 0.112(4) Uani 0.335(4) 1 d D U P B -1
H84A H 0.4860 -0.0395 0.6263 0.134 Uiso 0.335(4) 1 calc R U P B -1
H84B H 0.5374 0.0312 0.6190 0.134 Uiso 0.335(4) 1 calc R U P B -1
O81' O 0.538(2) -0.0819(11) 0.5810(7) 0.124(5) Uani 0.165(4) 1 d D U P B -2
C81' C 0.5900(19) -0.0691(9) 0.5394(5) 0.120(5) Uani 0.165(4) 1 d D U P B -2
H81X H 0.5215 -0.0561 0.5179 0.143 Uiso 0.165(4) 1 calc R U P B -2
H81Y H 0.6323 -0.1075 0.5277 0.143 Uiso 0.165(4) 1 calc R U P B -2
C82' C 0.684(3) -0.0172(9) 0.5455(8) 0.122(6) Uani 0.165(4) 1 d D U P B -2
H82X H 0.6870 0.0102 0.5188 0.147 Uiso 0.165(4) 1 calc R U P B -2
H82Y H 0.7714 -0.0342 0.5520 0.147 Uiso 0.165(4) 1 calc R U P B -2
C83' C 0.633(4) 0.0198(10) 0.5863(8) 0.118(5) Uani 0.165(4) 1 d D U P B -2
H83X H 0.7040 0.0363 0.6056 0.142 Uiso 0.165(4) 1 calc R U P B -2
H83Y H 0.5773 0.0556 0.5768 0.142 Uiso 0.165(4) 1 calc R U P B -2
C84' C 0.558(4) -0.0302(14) 0.6097(9) 0.116(5) Uani 0.165(4) 1 d D U P B -2
H84X H 0.6060 -0.0442 0.6368 0.139 Uiso 0.165(4) 1 calc R U P B -2
H84Y H 0.4749 -0.0127 0.6188 0.139 Uiso 0.165(4) 1 calc R U P B -2
C91 C 0.9194(17) -0.0187(7) 0.4653(4) 0.073(3) Uani 0.45(3) 1 d D U P C 1
H91 H 0.8649 -0.0320 0.4412 0.109 Uiso 0.45(3) 1 calc R U P C 1
C92 C 1.1060(16) 0.0371(10) 0.4921(6) 0.070(3) Uani 0.45(3) 1 d D U P C 1
H92 H 1.1795 0.0622 0.4863 0.084 Uiso 0.45(3) 1 calc R U P C 1
C93 C 1.0239(15) 0.0191(8) 0.4575(3) 0.0676(15) Uani 0.45(3) 1 d D U P C 1
H93 H 1.0398 0.0330 0.4280 0.081 Uiso 0.45(3) 1 calc R U P C 1
C91' C 0.9510(16) -0.0248(5) 0.4603(3) 0.072(2) Uani 0.55(3) 1 d D U P C 2
H91' H 0.9181 -0.0421 0.4330 0.086 Uiso 0.55(3) 1 calc R U P C 2
C92' C 1.0706(17) 0.0546(7) 0.5001(4) 0.068(3) Uani 0.55(3) 1 d D U P C 2
H92' H 1.1203 0.0924 0.4999 0.082 Uiso 0.55(3) 1 calc R U P C 2
C93' C 1.0212(13) 0.0305(6) 0.4605(3) 0.0676(15) Uani 0.55(3) 1 d D U P C 2
H93' H 1.0358 0.0522 0.4334 0.081 Uiso 0.55(3) 1 calc R U P C 2
Co1A Co 0.91389(3) 0.13203(2) 0.17731(2) 0.01585(7) Uani 1 1 d . . . . .
I2A I 0.98666(2) 0.01371(2) 0.17837(2) 0.02198(4) Uani 1 1 d . . . . .
I3A I 0.66408(2) 0.14248(2) 0.18277(2) 0.03108(5) Uani 1 1 d . . . . .
C4A C 0.9819(2) 0.18041(12) 0.23117(8) 0.0159(5) Uani 1 1 d . . . . .
N5A N 1.0149(2) 0.15988(9) 0.27485(7) 0.0154(4) Uani 1 1 d . . . . .
C6A C 1.0433(3) 0.09487(12) 0.28799(8) 0.0178(5) Uani 1 1 d . . . . .
C7A C 0.9470(3) 0.05957(12) 0.30796(8) 0.0206(6) Uani 1 1 d . . . . .
C8A C 0.8090(3) 0.08125(13) 0.30995(9) 0.0235(6) Uani 1 1 d . . . . .
H8A H 0.8012 0.1222 0.2933 0.028 Uiso 1 1 calc R U . . .
C9A C 0.7689(3) 0.09330(16) 0.35800(10) 0.0381(8) Uani 1 1 d . . . . .
H9A H 0.6817 0.1104 0.3579 0.057 Uiso 1 1 calc R U . . .
H9B H 0.8280 0.1239 0.3722 0.057 Uiso 1 1 calc R U . . .
H9C H 0.7715 0.0533 0.3746 0.057 Uiso 1 1 calc R U . . .
C10A C 0.7186(3) 0.03309(15) 0.28726(10) 0.0332(7) Uani 1 1 d . . . . .
H10A H 0.6310 0.0497 0.2868 0.050 Uiso 1 1 calc R U . . .
H10B H 0.7214 -0.0069 0.3038 0.050 Uiso 1 1 calc R U . . .
H10C H 0.7456 0.0256 0.2566 0.050 Uiso 1 1 calc R U . . .
C11A C 0.9817(3) 0.00036(13) 0.32492(10) 0.0311(7) Uani 1 1 d . . . . .
H11C H 0.9193 -0.0248 0.3392 0.037 Uiso 1 1 calc R U . . .
C12A C 1.1052(3) -0.02242(15) 0.32143(11) 0.0386(8) Uani 1 1 d . . . . .
H12A H 1.1280 -0.0620 0.3344 0.046 Uiso 1 1 calc R U . . .
C13A C 1.1951(3) 0.01233(14) 0.29912(10) 0.0341(7) Uani 1 1 d . . . . .
H13A H 1.2787 -0.0046 0.2959 0.041 Uiso 1 1 calc R U . . .
C14A C 1.1666(3) 0.07158(13) 0.28120(9) 0.0249(6) Uani 1 1 d . . . . .
C15A C 1.2660(3) 0.10715(14) 0.25409(10) 0.0314(7) Uani 1 1 d . . . . .
H15A H 1.2185 0.1384 0.2349 0.038 Uiso 1 1 calc R U . . .
C16A C 1.3373(3) 0.06252(17) 0.22324(12) 0.0430(8) Uani 1 1 d . . . . .
H16A H 1.2753 0.0362 0.2065 0.064 Uiso 1 1 calc R U . . .
H16B H 1.3947 0.0352 0.2410 0.064 Uiso 1 1 calc R U . . .
H16C H 1.3876 0.0875 0.2024 0.064 Uiso 1 1 calc R U . . .
C17A C 1.3615(3) 0.14415(16) 0.28271(12) 0.0447(9) Uani 1 1 d . . . . .
H17A H 1.4255 0.1636 0.2637 0.067 Uiso 1 1 calc R U . . .
H17B H 1.4043 0.1154 0.3039 0.067 Uiso 1 1 calc R U . . .
H17C H 1.3167 0.1774 0.2990 0.067 Uiso 1 1 calc R U . . .
C18A C 1.0149(2) 0.20828(12) 0.30456(8) 0.0158(5) Uani 1 1 d . . . . .
C19A C 1.0382(3) 0.20694(12) 0.35312(8) 0.0190(5) Uani 1 1 d . . . . .
C20A C 1.1369(3) 0.17160(14) 0.37283(9) 0.0281(6) Uani 1 1 d . . . . .
H20A H 1.1893 0.1457 0.3548 0.034 Uiso 1 1 calc R U . . .
C21A C 1.1591(3) 0.17401(16) 0.41837(10) 0.0380(8) Uani 1 1 d . . . . .
H21A H 1.2268 0.1498 0.4315 0.046 Uiso 1 1 calc R U . . .
C22A C 1.0833(3) 0.21139(16) 0.44494(10) 0.0389(8) Uani 1 1 d . . . . .
H22A H 1.0996 0.2132 0.4762 0.047 Uiso 1 1 calc R U . . .
C23A C 0.9840(3) 0.24599(14) 0.42606(9) 0.0305(7) Uani 1 1 d . . . . .
H23A H 0.9312 0.2713 0.4443 0.037 Uiso 1 1 calc R U . . .
C24A C 0.9617(3) 0.24363(13) 0.38034(8) 0.0233(6) Uani 1 1 d . . . . .
H24A H 0.8930 0.2674 0.3674 0.028 Uiso 1 1 calc R U . . .
N25A N 0.9856(2) 0.26106(9) 0.28127(6) 0.0153(4) Uani 1 1 d . . . . .
C26A C 0.9741(2) 0.32535(11) 0.29774(8) 0.0152(5) Uani 1 1 d . . . . .
C27A C 0.8510(3) 0.35105(12) 0.29979(8) 0.0188(5) Uani 1 1 d . . . . .
C28A C 0.7315(3) 0.31295(13) 0.28780(9) 0.0237(6) Uani 1 1 d . . . . .
H28A H 0.7583 0.2683 0.2815 0.028 Uiso 1 1 calc R U . . .
C29A C 0.6664(3) 0.33915(16) 0.24571(10) 0.0326(7) Uani 1 1 d . . . . .
H29A H 0.7290 0.3419 0.2220 0.049 Uiso 1 1 calc R U . . .
H29B H 0.6324 0.3815 0.2518 0.049 Uiso 1 1 calc R U . . .
H29C H 0.5961 0.3109 0.2363 0.049 Uiso 1 1 calc R U . . .
C30A C 0.6369(3) 0.31126(15) 0.32617(10) 0.0331(7) Uani 1 1 d . . . . .
H30A H 0.6031 0.3540 0.3312 0.050 Uiso 1 1 calc R U . . .
H30B H 0.6811 0.2963 0.3534 0.050 Uiso 1 1 calc R U . . .
H30C H 0.5660 0.2824 0.3185 0.050 Uiso 1 1 calc R U . . .
C31A C 0.8422(3) 0.41397(13) 0.31434(9) 0.0245(6) Uani 1 1 d . . . . .
H31A H 0.7603 0.4333 0.3163 0.029 Uiso 1 1 calc R U . . .
C32A C 0.9505(3) 0.44851(13) 0.32592(9) 0.0282(7) Uani 1 1 d . . . . .
H32A H 0.9425 0.4915 0.3352 0.034 Uiso 1 1 calc R U . . .
C33A C 1.0702(3) 0.42111(12) 0.32414(9) 0.0250(6) Uani 1 1 d . . . . .
H33A H 1.1436 0.4453 0.3329 0.030 Uiso 1 1 calc R U . . .
C34A C 1.0858(3) 0.35871(12) 0.30973(8) 0.0200(5) Uani 1 1 d . . . . .
C35A C 1.2181(3) 0.32939(13) 0.30789(9) 0.0243(6) Uani 1 1 d . . . . .
H35A H 1.2080 0.2841 0.2984 0.029 Uiso 1 1 calc R U . . .
C36A C 1.2846(3) 0.33056(16) 0.35394(10) 0.0345(7) Uani 1 1 d . . . . .
H36A H 1.3637 0.3056 0.3531 0.052 Uiso 1 1 calc R U . . .
H36B H 1.2274 0.3123 0.3760 0.052 Uiso 1 1 calc R U . . .
H36C H 1.3053 0.3745 0.3622 0.052 Uiso 1 1 calc R U . . .
C37A C 1.2978(3) 0.36342(15) 0.27329(9) 0.0301(7) Uani 1 1 d . . . . .
H37A H 1.2527 0.3620 0.2443 0.045 Uiso 1 1 calc R U . . .
H37B H 1.3811 0.3424 0.2710 0.045 Uiso 1 1 calc R U . . .
H37C H 1.3108 0.4077 0.2824 0.045 Uiso 1 1 calc R U . . .
C38A C 0.9665(2) 0.24442(12) 0.23693(8) 0.0161(5) Uani 1 1 d . . . . .
H38A H 0.9456 0.2734 0.2137 0.019 Uiso 1 1 calc R U . . .
C39A C 0.9405(2) 0.15749(12) 0.11275(8) 0.0175(5) Uani 1 1 d . . . . .
N40A N 0.9587(2) 0.21545(9) 0.09021(6) 0.0157(4) Uani 1 1 d . . . . .
C41A C 0.9817(2) 0.27519(12) 0.11301(8) 0.0173(5) Uani 1 1 d . . . . .
C42A C 1.1012(2) 0.28409(12) 0.13496(8) 0.0190(5) Uani 1 1 d . . . . .
C43A C 1.2038(3) 0.23232(13) 0.13756(9) 0.0243(6) Uani 1 1 d . . . . .
H43A H 1.1592 0.1918 0.1451 0.029 Uiso 1 1 calc R U . . .
C44A C 1.2700(3) 0.22125(16) 0.09342(10) 0.0369(8) Uani 1 1 d . . . . .
H44A H 1.2069 0.2066 0.0710 0.055 Uiso 1 1 calc R U . . .
H44B H 1.3369 0.1890 0.0975 0.055 Uiso 1 1 calc R U . . .
H44C H 1.3087 0.2610 0.0835 0.055 Uiso 1 1 calc R U . . .
C45A C 1.3057(3) 0.24404(14) 0.17425(10) 0.0294(7) Uani 1 1 d . . . . .
H45A H 1.3627 0.2072 0.1765 0.044 Uiso 1 1 calc R U . . .
H45B H 1.2638 0.2505 0.2028 0.044 Uiso 1 1 calc R U . . .
H45C H 1.3557 0.2819 0.1670 0.044 Uiso 1 1 calc R U . . .
C46A C 1.1202(3) 0.34224(13) 0.15619(9) 0.0239(6) Uani 1 1 d . . . . .
H46A H 1.2004 0.3508 0.1706 0.029 Uiso 1 1 calc R U . . .
C47A C 1.0251(3) 0.38791(13) 0.15691(9) 0.0265(6) Uani 1 1 d . . . . .
H47A H 1.0405 0.4270 0.1719 0.032 Uiso 1 1 calc R U . . .
C48A C 0.9083(3) 0.37685(13) 0.13588(9) 0.0231(6) Uani 1 1 d . . . . .
H48A H 0.8435 0.4084 0.1371 0.028 Uiso 1 1 calc R U . . .
C49A C 0.8829(3) 0.32045(12) 0.11287(8) 0.0185(5) Uani 1 1 d . . . . .
C50A C 0.7533(3) 0.31166(13) 0.08950(9) 0.0224(6) Uani 1 1 d . . . . .
H50A H 0.7534 0.2697 0.0738 0.027 Uiso 1 1 calc R U . . .
C51A C 0.6439(3) 0.31164(14) 0.12221(10) 0.0294(7) Uani 1 1 d . . . . .
H51A H 0.5627 0.3035 0.1060 0.044 Uiso 1 1 calc R U . . .
H51B H 0.6399 0.3530 0.1371 0.044 Uiso 1 1 calc R U . . .
H51C H 0.6586 0.2784 0.1445 0.044 Uiso 1 1 calc R U . . .
C52A C 0.7312(3) 0.36358(15) 0.05456(10) 0.0341(7) Uani 1 1 d . . . . .
H52A H 0.8039 0.3648 0.0345 0.051 Uiso 1 1 calc R U . . .
H52B H 0.7233 0.4048 0.0695 0.051 Uiso 1 1 calc R U . . .
H52C H 0.6524 0.3545 0.0373 0.051 Uiso 1 1 calc R U . . .
C53A C 0.9391(2) 0.20940(12) 0.04547(8) 0.0170(5) Uani 1 1 d . . . . .
C54A C 0.9548(3) 0.25822(12) 0.01097(8) 0.0192(5) Uani 1 1 d . . . . .
C55A C 0.8684(3) 0.26195(12) -0.02530(9) 0.0241(6) Uani 1 1 d . . . . .
H55A H 0.7977 0.2336 -0.0275 0.029 Uiso 1 1 calc R U . . .
C56A C 0.8863(3) 0.30743(13) -0.05819(9) 0.0282(7) Uani 1 1 d . . . . .
H56A H 0.8269 0.3103 -0.0826 0.034 Uiso 1 1 calc R U . . .
C57A C 0.9898(3) 0.34832(14) -0.05560(10) 0.0328(7) Uani 1 1 d . . . . .
H57A H 1.0024 0.3787 -0.0784 0.039 Uiso 1 1 calc R U . . .
C58A C 1.0754(3) 0.34487(13) -0.01949(10) 0.0302(7) Uani 1 1 d . . . . .
H58A H 1.1464 0.3731 -0.0176 0.036 Uiso 1 1 calc R U . . .
C59A C 1.0577(3) 0.30045(13) 0.01369(9) 0.0243(6) Uani 1 1 d . . . . .
H59A H 1.1160 0.2987 0.0385 0.029 Uiso 1 1 calc R U . . .
N60A N 0.9080(2) 0.14823(10) 0.03832(6) 0.0168(4) Uani 1 1 d . . . . .
C61A C 0.8653(3) 0.11696(11) -0.00271(8) 0.0179(5) Uani 1 1 d . . . . .
C62A C 0.7342(3) 0.10338(12) -0.00689(8) 0.0210(6) Uani 1 1 d . . . . .
C63A C 0.6353(3) 0.12672(13) 0.02561(9) 0.0260(6) Uani 1 1 d . . . . .
H63A H 0.6811 0.1535 0.0485 0.031 Uiso 1 1 calc R U . . .
C64A C 0.5713(3) 0.07178(15) 0.05005(10) 0.0363(7) Uani 1 1 d . . . . .
H64A H 0.5237 0.0452 0.0285 0.055 Uiso 1 1 calc R U . . .
H64B H 0.5121 0.0888 0.0719 0.055 Uiso 1 1 calc R U . . .
H64C H 0.6370 0.0462 0.0654 0.055 Uiso 1 1 calc R U . . .
C65A C 0.5348(3) 0.16825(17) 0.00228(12) 0.0440(8) Uani 1 1 d . . . . .
H65A H 0.5773 0.2034 -0.0128 0.066 Uiso 1 1 calc R U . . .
H65B H 0.4763 0.1853 0.0244 0.066 Uiso 1 1 calc R U . . .
H65C H 0.4862 0.1428 -0.0197 0.066 Uiso 1 1 calc R U . . .
C66A C 0.6951(3) 0.06645(13) -0.04376(9) 0.0271(6) Uani 1 1 d . . . . .
H66A H 0.6071 0.0558 -0.0480 0.033 Uiso 1 1 calc R U . . .
C67A C 0.7834(3) 0.04549(14) -0.07388(9) 0.0308(7) Uani 1 1 d . . . . .
H67A H 0.7556 0.0193 -0.0981 0.037 Uiso 1 1 calc R U . . .
C68A C 0.9112(3) 0.06172(13) -0.06959(9) 0.0280(7) Uani 1 1 d . . . . .
H68A H 0.9695 0.0477 -0.0913 0.034 Uiso 1 1 calc R U . . .
C69A C 0.9559(3) 0.09874(12) -0.03339(8) 0.0208(6) Uani 1 1 d D U . . .
C70A C 1.0966(3) 0.11538(12) -0.02911(9) 0.0239(6) Uani 0.738(8) 1 d D U P D 1
H70A H 1.1124 0.1386 -0.0004 0.029 Uiso 0.738(8) 1 calc R U P D 1
C71A C 1.1781(4) 0.05515(19) -0.02903(18) 0.0349(13) Uani 0.738(8) 1 d D U P D 1
H71A H 1.1731 0.0353 -0.0586 0.052 Uiso 0.738(8) 1 calc R U P D 1
H71B H 1.1461 0.0254 -0.0068 0.052 Uiso 0.738(8) 1 calc R U P D 1
H71C H 1.2674 0.0661 -0.0216 0.052 Uiso 0.738(8) 1 calc R U P D 1
C72A C 1.1348(5) 0.1581(2) -0.06765(16) 0.0366(12) Uani 0.738(8) 1 d D U P D 1
H72A H 1.1138 0.1369 -0.0960 0.055 Uiso 0.738(8) 1 calc R U P D 1
H72B H 1.2271 0.1665 -0.0656 0.055 Uiso 0.738(8) 1 calc R U P D 1
H72C H 1.0879 0.1983 -0.0660 0.055 Uiso 0.738(8) 1 calc R U P D 1
C70' C 1.0966(3) 0.11538(12) -0.02911(9) 0.0239(6) Uani 0.262(8) 1 d D U P D 2
H70' H 1.0993 0.1584 -0.0150 0.029 Uiso 0.262(8) 1 calc R U P D 2
C71' C 1.1704(10) 0.0714(6) 0.0042(4) 0.035(3) Uani 0.262(8) 1 d D U P D 2
H71D H 1.1758 0.0286 -0.0085 0.052 Uiso 0.262(8) 1 calc R U P D 2
H71E H 1.1248 0.0697 0.0323 0.052 Uiso 0.262(8) 1 calc R U P D 2
H71F H 1.2569 0.0882 0.0097 0.052 Uiso 0.262(8) 1 calc R U P D 2
C72' C 1.1719(13) 0.1220(8) -0.0716(4) 0.037(3) Uani 0.262(8) 1 d D U P D 2
H72D H 1.1771 0.0807 -0.0864 0.055 Uiso 0.262(8) 1 calc R U P D 2
H72E H 1.2585 0.1374 -0.0641 0.055 Uiso 0.262(8) 1 calc R U P D 2
H72F H 1.1285 0.1524 -0.0915 0.055 Uiso 0.262(8) 1 calc R U P D 2
C73A C 0.9115(2) 0.11654(12) 0.07872(8) 0.0184(5) Uani 1 1 d . . . . .
H73A H 0.8959 0.0724 0.0822 0.022 Uiso 1 1 calc R U . . .
Co1B Co 0.44561(3) 0.37253(2) 0.67818(2) 0.01443(7) Uani 1 1 d . . . . .
I2B I 0.19523(2) 0.35870(2) 0.66809(2) 0.02891(5) Uani 1 1 d . . . . .
I3B I 0.49556(2) 0.49494(2) 0.67576(2) 0.01863(4) Uani 1 1 d . . . . .
C4B C 0.4818(2) 0.32903(11) 0.73771(8) 0.0147(5) Uani 1 1 d . . . . .
N5B N 0.49365(19) 0.35253(9) 0.78153(6) 0.0131(4) Uani 1 1 d . . . . .
C6B C 0.5166(2) 0.41887(11) 0.79251(7) 0.0150(5) Uani 1 1 d . . . . .
C7B C 0.4136(2) 0.45581(12) 0.80598(8) 0.0171(5) Uani 1 1 d . . . . .
C8B C 0.2763(2) 0.43173(12) 0.80717(9) 0.0202(6) Uani 1 1 d . . . . .
H8BA H 0.2752 0.3868 0.7963 0.024 Uiso 1 1 calc R U . . .
C9B C 0.1900(3) 0.47092(14) 0.77573(9) 0.0269(6) Uani 1 1 d . . . . .
H9BA H 0.2259 0.4710 0.7459 0.040 Uiso 1 1 calc R U . . .
H9BB H 0.1849 0.5146 0.7869 0.040 Uiso 1 1 calc R U . . .
H9BC H 0.1040 0.4522 0.7743 0.040 Uiso 1 1 calc R U . . .
C10B C 0.2252(3) 0.43252(14) 0.85468(10) 0.0300(7) Uani 1 1 d . . . . .
H10F H 0.2207 0.4764 0.8654 0.045 Uiso 1 1 calc R U . . .
H10G H 0.2829 0.4081 0.8744 0.045 Uiso 1 1 calc R U . . .
H10H H 0.1395 0.4135 0.8546 0.045 Uiso 1 1 calc R U . . .
C11B C 0.4402(3) 0.51854(12) 0.81771(9) 0.0234(6) Uani 1 1 d . . . . .
H11D H 0.3728 0.5450 0.8275 0.028 Uiso 1 1 calc R U . . .
C12B C 0.5623(3) 0.54304(13) 0.81551(9) 0.0268(6) Uani 1 1 d . . . . .
H12B H 0.5780 0.5861 0.8234 0.032 Uiso 1 1 calc R U . . .
C13B C 0.6616(3) 0.50523(13) 0.80186(9) 0.0261(6) Uani 1 1 d . . . . .
H13B H 0.7454 0.5227 0.8007 0.031 Uiso 1 1 calc R U . . .
C14B C 0.6420(3) 0.44206(12) 0.78973(8) 0.0204(6) Uani 1 1 d . . . . .
C15B C 0.7534(3) 0.40234(14) 0.77428(10) 0.0275(6) Uani 1 1 d . . . . .
H15B H 0.7177 0.3610 0.7632 0.033 Uiso 1 1 calc R U . . .
C16B C 0.8486(3) 0.38750(19) 0.81232(12) 0.0513(10) Uani 1 1 d . . . . .
H16D H 0.9198 0.3625 0.8008 0.077 Uiso 1 1 calc R U . . .
H16E H 0.8053 0.3632 0.8354 0.077 Uiso 1 1 calc R U . . .
H16F H 0.8817 0.4273 0.8252 0.077 Uiso 1 1 calc R U . . .
C17B C 0.8229(3) 0.43305(18) 0.73596(11) 0.0423(8) Uani 1 1 d . . . . .
H17D H 0.8926 0.4053 0.7266 0.063 Uiso 1 1 calc R U . . .
H17E H 0.8583 0.4741 0.7457 0.063 Uiso 1 1 calc R U . . .
H17F H 0.7625 0.4396 0.7109 0.063 Uiso 1 1 calc R U . . .
C18B C 0.4787(2) 0.30626(11) 0.81238(8) 0.0143(5) Uani 1 1 d . . . . .
C19B C 0.4733(2) 0.31403(12) 0.86099(8) 0.0174(5) Uani 1 1 d . . . . .
C20B C 0.3834(3) 0.28012(13) 0.88526(8) 0.0225(6) Uani 1 1 d . . . . .
H20B H 0.3274 0.2511 0.8703 0.027 Uiso 1 1 calc R U . . .
C21B C 0.3752(3) 0.28848(15) 0.93083(9) 0.0324(7) Uani 1 1 d . . . . .
H21B H 0.3143 0.2648 0.9470 0.039 Uiso 1 1 calc R U . . .
C22B C 0.4548(3) 0.33089(15) 0.95294(9) 0.0346(7) Uani 1 1 d . . . . .
H22B H 0.4480 0.3369 0.9842 0.042 Uiso 1 1 calc R U . . .
C23B C 0.5443(3) 0.36457(14) 0.92962(9) 0.0327(7) Uani 1 1 d . . . . .
H23B H 0.5999 0.3934 0.9449 0.039 Uiso 1 1 calc R U . . .
C24B C 0.5536(3) 0.35670(13) 0.88404(9) 0.0236(6) Uani 1 1 d . . . . .
H24B H 0.6151 0.3805 0.8683 0.028 Uiso 1 1 calc R U . . .
N25B N 0.46034(19) 0.25174(9) 0.78925(6) 0.0147(4) Uani 1 1 d . . . . .
C26B C 0.4349(2) 0.18887(11) 0.80626(8) 0.0171(5) Uani 1 1 d . . . . .
C27B C 0.5361(3) 0.15248(13) 0.82301(10) 0.0266(6) Uani 1 1 d . . . . .
C28B C 0.6745(3) 0.17547(14) 0.82298(12) 0.0381(8) Uani 1 1 d . . . . .
H28B H 0.6789 0.2124 0.8022 0.046 Uiso 1 1 calc R U . . .
C29B C 0.7212(3) 0.19775(16) 0.86896(14) 0.0553(11) Uani 1 1 d . . . . .
H29D H 0.8104 0.2120 0.8674 0.083 Uiso 1 1 calc R U . . .
H29E H 0.7157 0.1626 0.8902 0.083 Uiso 1 1 calc R U . . .
H29F H 0.6677 0.2330 0.8789 0.083 Uiso 1 1 calc R U . . .
C30B C 0.7633(3) 0.12390(16) 0.80576(12) 0.0406(8) Uani 1 1 d . . . . .
H30D H 0.7262 0.1055 0.7783 0.061 Uiso 1 1 calc R U . . .
H30E H 0.7735 0.0906 0.8283 0.061 Uiso 1 1 calc R U . . .
H30F H 0.8471 0.1425 0.7996 0.061 Uiso 1 1 calc R U . . .
C31B C 0.5057(3) 0.09190(14) 0.83862(11) 0.0390(8) Uani 1 1 d . . . . .
H31B H 0.5716 0.0660 0.8512 0.047 Uiso 1 1 calc R U . . .
C32B C 0.3822(3) 0.06922(15) 0.83611(11) 0.0401(8) Uani 1 1 d . . . . .
H32B H 0.3635 0.0280 0.8469 0.048 Uiso 1 1 calc R U . . .
C33B C 0.2856(3) 0.10592(14) 0.81805(10) 0.0341(7) Uani 1 1 d . . . . .
H33B H 0.2011 0.0892 0.8160 0.041 Uiso 1 1 calc R U . . .
C34B C 0.3086(3) 0.16701(13) 0.80268(9) 0.0233(6) Uani 1 1 d . . . . .
C35B C 0.2001(3) 0.20520(15) 0.78136(10) 0.0322(7) Uani 1 1 d . . . . .
H35B H 0.2346 0.2479 0.7734 0.039 Uiso 1 1 calc R U . . .
C36B C 0.1533(3) 0.1726(2) 0.73830(11) 0.0513(10) Uani 1 1 d . . . . .
H36D H 0.0920 0.2002 0.7225 0.077 Uiso 1 1 calc R U . . .
H36E H 0.1114 0.1323 0.7455 0.077 Uiso 1 1 calc R U . . .
H36F H 0.2265 0.1643 0.7193 0.077 Uiso 1 1 calc R U . . .
C37B C 0.0898(3) 0.21501(18) 0.81300(12) 0.0454(9) Uani 1 1 d . . . . .
H37D H 0.0210 0.2387 0.7977 0.068 Uiso 1 1 calc R U . . .
H37E H 0.1203 0.2389 0.8392 0.068 Uiso 1 1 calc R U . . .
H37F H 0.0570 0.1737 0.8224 0.068 Uiso 1 1 calc R U . . .
C38B C 0.4622(2) 0.26565(12) 0.74417(8) 0.0157(5) Uani 1 1 d . . . . .
H38B H 0.4513 0.2353 0.7209 0.019 Uiso 1 1 calc R U . . .
C39B C 0.5338(2) 0.34181(12) 0.62236(8) 0.0160(5) Uani 1 1 d . . . . .
N40B N 0.5674(2) 0.28189(9) 0.60502(6) 0.0154(4) Uani 1 1 d . . . . .
C41B C 0.5544(2) 0.22404(12) 0.63056(8) 0.0175(5) Uani 1 1 d . . . . .
C42B C 0.6527(3) 0.20903(12) 0.66129(9) 0.0219(6) Uani 1 1 d D U . . .
C43B C 0.7645(4) 0.2546(2) 0.67206(14) 0.0240(9) Uani 0.779(6) 1 d D U P E 1
H43B H 0.7325 0.2989 0.6676 0.029 Uiso 0.779(6) 1 calc R U P E 1
C44B C 0.8743(4) 0.2441(2) 0.64020(13) 0.0367(12) Uani 0.779(6) 1 d D U P E 1
H44X H 0.8439 0.2518 0.6095 0.055 Uiso 0.779(6) 1 calc R U P E 1
H44Y H 0.9050 0.2003 0.6429 0.055 Uiso 0.779(6) 1 calc R U P E 1
H44Z H 0.9444 0.2735 0.6477 0.055 Uiso 0.779(6) 1 calc R U P E 1
C45B C 0.8170(4) 0.2495(2) 0.71960(13) 0.0299(10) Uani 0.779(6) 1 d D U P E 1
H45X H 0.8539 0.2072 0.7243 0.045 Uiso 0.779(6) 1 calc R U P E 1
H45Y H 0.7475 0.2562 0.7405 0.045 Uiso 0.779(6) 1 calc R U P E 1
H45Z H 0.8835 0.2818 0.7247 0.045 Uiso 0.779(6) 1 calc R U P E 1
C43' C 0.7859(12) 0.2416(7) 0.6567(5) 0.0240(9) Uani 0.221(6) 1 d D U P E 2
H43' H 0.7822 0.2696 0.6299 0.029 Uiso 0.221(6) 1 calc R U P E 2
C44' C 0.9017(11) 0.1977(7) 0.6529(6) 0.037(4) Uani 0.221(6) 1 d D U P E 2
H44U H 0.8950 0.1739 0.6249 0.056 Uiso 0.221(6) 1 calc R U P E 2
H44V H 0.9037 0.1680 0.6780 0.056 Uiso 0.221(6) 1 calc R U P E 2
H44W H 0.9805 0.2231 0.6535 0.056 Uiso 0.221(6) 1 calc R U P E 2
C45' C 0.7983(15) 0.2833(8) 0.6979(6) 0.043(4) Uani 0.221(6) 1 d D U P E 2
H45U H 0.8098 0.2567 0.7244 0.051 Uiso 0.221(6) 1 calc R U P E 2
H45V H 0.7205 0.3089 0.7006 0.051 Uiso 0.221(6) 1 calc R U P E 2
H45W H 0.8725 0.3115 0.6952 0.051 Uiso 0.221(6) 1 calc R U P E 2
C46B C 0.6397(3) 0.15327(13) 0.68521(9) 0.0237(6) Uani 1 1 d . . . . .
H46B H 0.7052 0.1414 0.7061 0.028 Uiso 1 1 calc R U . . .
C47B C 0.5339(3) 0.11463(14) 0.67940(10) 0.0313(7) Uani 1 1 d . . . . .
H47B H 0.5270 0.0767 0.6962 0.038 Uiso 1 1 calc R U . . .
C48B C 0.4383(3) 0.13106(14) 0.64915(11) 0.0353(7) Uani 1 1 d . . . . .
H48B H 0.3656 0.1042 0.6455 0.042 Uiso 1 1 calc R U . . .
C49B C 0.4457(3) 0.18642(13) 0.62356(9) 0.0251(6) Uani 1 1 d . . . . .
C50B C 0.3406(3) 0.20202(15) 0.58927(11) 0.0356(8) Uani 1 1 d . . . . .
H50B H 0.3497 0.2477 0.5808 0.043 Uiso 1 1 calc R U . . .
C51B C 0.2065(3) 0.19238(16) 0.60712(12) 0.0407(8) Uani 1 1 d . . . . .
H51X H 0.1427 0.2063 0.5847 0.061 Uiso 1 1 calc R U . . .
H51Y H 0.1973 0.2173 0.6345 0.061 Uiso 1 1 calc R U . . .
H51Z H 0.1934 0.1473 0.6136 0.061 Uiso 1 1 calc R U . . .
C52B C 0.3550(3) 0.16127(19) 0.54685(11) 0.0493(10) Uani 1 1 d . . . . .
H52X H 0.2892 0.1735 0.5246 0.074 Uiso 1 1 calc R U . . .
H52Y H 0.3447 0.1163 0.5543 0.074 Uiso 1 1 calc R U . . .
H52Z H 0.4401 0.1682 0.5347 0.074 Uiso 1 1 calc R U . . .
C53B C 0.6132(2) 0.28599(12) 0.56314(8) 0.0177(5) Uani 1 1 d . . . . .
C54B C 0.6582(3) 0.23424(13) 0.53402(9) 0.0236(6) Uani 1 1 d . . . . .
C55B C 0.7116(3) 0.17906(15) 0.55112(10) 0.0370(8) Uani 1 1 d . . . . .
H55B H 0.7217 0.1742 0.5825 0.044 Uiso 1 1 calc R U . . .
C56B C 0.7506(4) 0.13067(17) 0.52301(12) 0.0545(10) Uani 1 1 d . . . . .
H56B H 0.7877 0.0933 0.5353 0.065 Uiso 1 1 calc R U . . .
C57B C 0.7362(4) 0.13634(18) 0.47787(12) 0.0590(12) Uani 1 1 d . . . . .
H57B H 0.7616 0.1027 0.4589 0.071 Uiso 1 1 calc R U . . .
C58B C 0.6848(4) 0.19079(16) 0.46010(11) 0.0464(9) Uani 1 1 d . . . . .
H58B H 0.6767 0.1952 0.4287 0.056 Uiso 1 1 calc R U . . .
C59B C 0.6448(3) 0.23925(14) 0.48739(10) 0.0334(7) Uani 1 1 d . . . . .
H59B H 0.6079 0.2764 0.4746 0.040 Uiso 1 1 calc R U . . .
N60B N 0.6102(2) 0.34814(10) 0.55284(7) 0.0192(5) Uani 1 1 d . . . . .
C61B C 0.6539(3) 0.37870(12) 0.51271(8) 0.0214(6) Uani 1 1 d . . . . .
C62B C 0.7843(3) 0.38900(13) 0.50859(9) 0.0247(6) Uani 1 1 d D U . . .
C63B C 0.8815(3) 0.37650(13) 0.54634(9) 0.0280(6) Uani 0.852(11) 1 d D U P F 1
H63B H 0.8334 0.3592 0.5720 0.034 Uiso 0.852(11) 1 calc R U P F 1
C64B C 0.9818(4) 0.3272(2) 0.53397(13) 0.0353(12) Uani 0.852(11) 1 d D U P F 1
H64X H 0.9391 0.2871 0.5262 0.053 Uiso 0.852(11) 1 calc R U P F 1
H64Y H 1.0409 0.3205 0.5594 0.053 Uiso 0.852(11) 1 calc R U P F 1
H64Z H 1.0298 0.3424 0.5084 0.053 Uiso 0.852(11) 1 calc R U P F 1
C65B C 0.9457(6) 0.4375(2) 0.56195(19) 0.0449(14) Uani 0.852(11) 1 d D U P F 1
H65X H 0.9938 0.4558 0.5375 0.067 Uiso 0.852(11) 1 calc R U P F 1
H65Y H 1.0043 0.4285 0.5871 0.067 Uiso 0.852(11) 1 calc R U P F 1
H65Z H 0.8802 0.4677 0.5713 0.067 Uiso 0.852(11) 1 calc R U P F 1
C63' C 0.8815(3) 0.37650(13) 0.54634(9) 0.0280(6) Uani 0.148(11) 1 d D U P F 2
H63' H 0.8532 0.3389 0.5638 0.034 Uiso 0.148(11) 1 calc R U P F 2
C64' C 1.0164(16) 0.3637(17) 0.5282(8) 0.051(6) Uani 0.148(11) 1 d D U P F 2
H64U H 1.0115 0.3291 0.5063 0.077 Uiso 0.148(11) 1 calc R U P F 2
H64V H 1.0747 0.3516 0.5528 0.077 Uiso 0.148(11) 1 calc R U P F 2
H64W H 1.0486 0.4021 0.5139 0.077 Uiso 0.148(11) 1 calc R U P F 2
C65' C 0.892(3) 0.4343(11) 0.5774(8) 0.040(6) Uani 0.148(11) 1 d D U P F 2
H65U H 0.9117 0.4722 0.5598 0.060 Uiso 0.148(11) 1 calc R U P F 2
H65V H 0.9611 0.4273 0.5996 0.060 Uiso 0.148(11) 1 calc R U P F 2
H65W H 0.8110 0.4404 0.5925 0.060 Uiso 0.148(11) 1 calc R U P F 2
C66B C 0.8224(3) 0.41577(15) 0.46864(10) 0.0355(7) Uani 1 1 d . . . . .
H66B H 0.9110 0.4225 0.4638 0.043 Uiso 1 1 calc R U . . .
C67B C 0.7334(4) 0.43272(17) 0.43582(10) 0.0428(9) Uani 1 1 d . . . . .
H67B H 0.7620 0.4497 0.4085 0.051 Uiso 1 1 calc R U . . .
C68B C 0.6034(3) 0.42525(15) 0.44221(9) 0.0377(8) Uani 1 1 d . . . . .
H68B H 0.5439 0.4387 0.4197 0.045 Uiso 1 1 calc R U . . .
C69B C 0.5583(3) 0.39825(14) 0.48130(9) 0.0282(6) Uani 1 1 d . . . . .
C70B C 0.4157(3) 0.39128(15) 0.48986(10) 0.0327(7) Uani 1 1 d . . . . .
H70B H 0.4050 0.3969 0.5227 0.039 Uiso 1 1 calc R U . . .
C71B C 0.3628(4) 0.32590(17) 0.47794(13) 0.0510(10) Uani 1 1 d . . . . .
H71X H 0.3840 0.3155 0.4472 0.076 Uiso 1 1 calc R U . . .
H71Y H 0.2694 0.3259 0.4809 0.076 Uiso 1 1 calc R U . . .
H71Z H 0.4007 0.2942 0.4981 0.076 Uiso 1 1 calc R U . . .
C72B C 0.3345(4) 0.44226(17) 0.46687(12) 0.0464(9) Uani 1 1 d . . . . .
H72X H 0.3348 0.4356 0.4345 0.070 Uiso 1 1 calc R U . . .
H72Y H 0.3702 0.4842 0.4740 0.070 Uiso 1 1 calc R U . . .
H72Z H 0.2464 0.4397 0.4773 0.070 Uiso 1 1 calc R U . . .
C73B C 0.5638(3) 0.38209(12) 0.58849(8) 0.0189(5) Uani 1 1 d . . . . .
H73B H 0.5542 0.4269 0.5893 0.023 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.8919 1.1868 '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
C75 O74 C78 109.5(4) .
O74 C75 C76 109.0(5) .
O74 C75 H75A 109.9 .
C76 C75 H75A 109.9 .
O74 C75 H75B 109.9 .
C76 C75 H75B 109.9 .
H75A C75 H75B 108.3 .
C75 C76 C77 103.3(5) .
C75 C76 H76A 111.1 .
C77 C76 H76A 111.1 .
C75 C76 H76B 111.1 .
C77 C76 H76B 111.1 .
H76A C76 H76B 109.1 .
C78 C77 C76 105.5(5) .
C78 C77 H77A 110.6 .
C76 C77 H77A 110.6 .
C78 C77 H77B 110.6 .
C76 C77 H77B 110.6 .
H77A C77 H77B 108.8 .
O74 C78 C77 103.7(5) .
O74 C78 H78A 111.0 .
C77 C78 H78A 111.0 .
O74 C78 H78B 111.0 .
C77 C78 H78B 111.0 .
H78A C78 H78B 109.0 .
C78' O74' C75' 108.4(13) .
O74' C75' C76' 104.6(12) .
O74' C75' H75X 110.8 .
C76' C75' H75X 110.8 .
O74' C75' H75Y 110.8 .
C76' C75' H75Y 110.8 .
H75X C75' H75Y 108.9 .
C75' C76' C77' 109.9(11) .
C75' C76' H76X 109.7 .
C77' C76' H76X 109.7 .
C75' C76' H76Y 109.7 .
C77' C76' H76Y 109.7 .
H76X C76' H76Y 108.2 .
C78' C77' C76' 99.6(11) .
C78' C77' H77X 111.9 .
C76' C77' H77X 111.9 .
C78' C77' H77Y 111.9 .
C76' C77' H77Y 111.9 .
H77X C77' H77Y 109.6 .
O74' C78' C77' 112.5(13) .
O74' C78' H78X 109.1 .
C77' C78' H78X 109.1 .
O74' C78' H78Y 109.1 .
C77' C78' H78Y 109.1 .
H78X C78' H78Y 107.8 .
C84 O81 C81 107.1(10) .
O81 C81 C82 107.8(11) .
O81 C81 H81A 110.1 .
C82 C81 H81A 110.1 .
O81 C81 H81B 110.1 .
C82 C81 H81B 110.1 .
H81A C81 H81B 108.5 .
C81 C82 C83 106.1(10) .
C81 C82 H82A 110.5 .
C83 C82 H82A 110.5 .
C81 C82 H82B 110.5 .
C83 C82 H82B 110.5 .
H82A C82 H82B 108.7 .
C84 C83 C82 101.3(10) .
C84 C83 H83A 111.5 .
C82 C83 H83A 111.5 .
C84 C83 H83B 111.5 .
C82 C83 H83B 111.5 .
H83A C83 H83B 109.3 .
O81 C84 C83 113.0(11) .
O81 C84 H84A 109.0 .
C83 C84 H84A 109.0 .
O81 C84 H84B 109.0 .
C83 C84 H84B 109.0 .
H84A C84 H84B 107.8 .
C84' O81' C81' 109.9(15) .
O81' C81' C82' 107.8(13) .
O81' C81' H81X 110.1 .
C82' C81' H81X 110.1 .
O81' C81' H81Y 110.1 .
C82' C81' H81Y 110.1 .
H81X C81' H81Y 108.5 .
C81' C82' C83' 103.0(13) .
C81' C82' H82X 111.2 .
C83' C82' H82X 111.2 .
C81' C82' H82Y 111.2 .
C83' C82' H82Y 111.2 .
H82X C82' H82Y 109.1 .
C84' C83' C82' 102.1(12) .
C84' C83' H83X 111.3 .
C82' C83' H83X 111.3 .
C84' C83' H83Y 111.3 .
C82' C83' H83Y 111.3 .
H83X C83' H83Y 109.2 .
O81' C84' C83' 109.4(14) .
O81' C84' H84X 109.8 .
C83' C84' H84X 109.8 .
O81' C84' H84Y 109.8 .
C83' C84' H84Y 109.8 .
H84X C84' H84Y 108.2 .
C92 C91 C93 119.8(8) 2_756
C92 C91 H91 120.1 2_756
C93 C91 H91 120.1 .
C91 C92 C93 119.6(8) 2_756
C91 C92 H92 120.2 2_756
C93 C92 H92 120.2 .
C91 C93 C92 120.6(8) .
C91 C93 H93 119.7 .
C92 C93 H93 119.7 .
C92' C91' C93' 118.9(7) 2_756
C92' C91' H91' 120.5 2_756
C93' C91' H91' 120.5 .
C91' C92' C93' 121.0(7) 2_756
C91' C92' H92' 119.5 2_756
C93' C92' H92' 119.5 .
C91' C93' C92' 120.1(7) .
C91' C93' H93' 120.0 .
C92' C93' H93' 120.0 .
C4A Co1A C39A 125.01(10) .
C4A Co1A I2A 111.95(7) .
C39A Co1A I2A 102.65(7) .
C4A Co1A I3A 103.70(7) .
C39A Co1A I3A 101.28(7) .
I2A Co1A I3A 111.722(14) .
C38A C4A N5A 102.3(2) .
C38A C4A Co1A 123.72(18) .
N5A C4A Co1A 131.16(18) .
C18A N5A C4A 112.0(2) .
C18A N5A C6A 122.2(2) .
C4A N5A C6A 125.8(2) .
C7A C6A C14A 123.4(2) .
C7A C6A N5A 118.3(2) .
C14A C6A N5A 118.3(2) .
C11A C7A C6A 116.8(3) .
C11A C7A C8A 119.7(2) .
C6A C7A C8A 123.4(2) .
C7A C8A C10A 111.0(2) .
C7A C8A C9A 111.6(2) .
C10A C8A C9A 110.3(2) .
C7A C8A H8A 107.9 .
C10A C8A H8A 107.9 .
C9A C8A H8A 107.9 .
C8A C9A H9A 109.5 .
C8A C9A H9B 109.5 .
H9A C9A H9B 109.5 .
C8A C9A H9C 109.5 .
H9A C9A H9C 109.5 .
H9B C9A H9C 109.5 .
C8A C10A H10A 109.5 .
C8A C10A H10B 109.5 .
H10A C10A H10B 109.5 .
C8A C10A H10C 109.5 .
H10A C10A H10C 109.5 .
H10B C10A H10C 109.5 .
C12A C11A C7A 121.3(3) .
C12A C11A H11C 119.4 .
C7A C11A H11C 119.4 .
C13A C12A C11A 120.0(3) .
C13A C12A H12A 120.0 .
C11A C12A H12A 120.0 .
C12A C13A C14A 121.6(3) .
C12A C13A H13A 119.2 .
C14A C13A H13A 119.2 .
C13A C14A C6A 116.7(3) .
C13A C14A C15A 120.3(3) .
C6A C14A C15A 122.9(2) .
C17A C15A C16A 109.6(3) .
C17A C15A C14A 113.3(3) .
C16A C15A C14A 111.6(3) .
C17A C15A H15A 107.4 .
C16A C15A H15A 107.4 .
C14A C15A H15A 107.4 .
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 .
C15A C17A H17A 109.5 .
C15A C17A H17B 109.5 .
H17A C17A H17B 109.5 .
C15A C17A H17C 109.5 .
H17A C17A H17C 109.5 .
H17B C17A H17C 109.5 .
N25A C18A N5A 106.5(2) .
N25A C18A C19A 124.2(2) .
N5A C18A C19A 129.3(2) .
C24A C19A C20A 118.6(2) .
C24A C19A C18A 119.1(2) .
C20A C19A C18A 122.3(2) .
C21A C20A C19A 120.4(3) .
C21A C20A H20A 119.8 .
C19A C20A H20A 119.8 .
C20A C21A C22A 120.4(3) .
C20A C21A H21A 119.8 .
C22A C21A H21A 119.8 .
C23A C22A C21A 120.0(3) .
C23A C22A H22A 120.0 .
C21A C22A H22A 120.0 .
C22A C23A C24A 119.7(3) .
C22A C23A H23A 120.2 .
C24A C23A H23A 120.2 .
C23A C24A C19A 121.0(3) .
C23A C24A H24A 119.5 .
C19A C24A H24A 119.5 .
C18A N25A C38A 108.5(2) .
C18A N25A C26A 128.0(2) .
C38A N25A C26A 123.5(2) .
C27A C26A C34A 123.7(2) .
C27A C26A N25A 117.5(2) .
C34A C26A N25A 118.7(2) .
C26A C27A C31A 116.7(2) .
C26A C27A C28A 122.4(2) .
C31A C27A C28A 120.9(2) .
C27A C28A C29A 110.5(2) .
C27A C28A C30A 112.0(2) .
C29A C28A C30A 110.4(2) .
C27A C28A H28A 107.9 .
C29A C28A H28A 107.9 .
C30A C28A H28A 107.9 .
C28A C29A H29A 109.5 .
C28A C29A H29B 109.5 .
H29A C29A H29B 109.5 .
C28A C29A H29C 109.5 .
H29A C29A H29C 109.5 .
H29B C29A H29C 109.5 .
C28A C30A H30A 109.5 .
C28A C30A H30B 109.5 .
H30A C30A H30B 109.5 .
C28A C30A H30C 109.5 .
H30A C30A H30C 109.5 .
H30B C30A H30C 109.5 .
C32A C31A C27A 121.1(3) .
C32A C31A H31A 119.4 .
C27A C31A H31A 119.4 .
C33A C32A C31A 120.4(3) .
C33A C32A H32A 119.8 .
C31A C32A H32A 119.8 .
C32A C33A C34A 121.3(3) .
C32A C33A H33A 119.3 .
C34A C33A H33A 119.3 .
C33A C34A C26A 116.7(2) .
C33A C34A C35A 120.7(2) .
C26A C34A C35A 122.7(2) .
C34A C35A C37A 110.2(2) .
C34A C35A C36A 110.8(2) .
C37A C35A C36A 111.4(2) .
C34A C35A H35A 108.1 .
C37A C35A H35A 108.1 .
C36A C35A H35A 108.1 .
C35A C36A H36A 109.5 .
C35A C36A H36B 109.5 .
H36A C36A H36B 109.5 .
C35A C36A H36C 109.5 .
H36A C36A H36C 109.5 .
H36B C36A H36C 109.5 .
C35A C37A H37A 109.5 .
C35A C37A H37B 109.5 .
H37A C37A H37B 109.5 .
C35A C37A H37C 109.5 .
H37A C37A H37C 109.5 .
H37B C37A H37C 109.5 .
C4A C38A N25A 110.7(2) .
C4A C38A H38A 124.6 .
N25A C38A H38A 124.6 .
C73A C39A N40A 102.6(2) .
C73A C39A Co1A 120.80(19) .
N40A C39A Co1A 135.10(18) .
C53A N40A C39A 112.1(2) .
C53A N40A C41A 124.4(2) .
C39A N40A C41A 123.21(19) .
C49A C41A C42A 123.6(2) .
C49A C41A N40A 118.4(2) .
C42A C41A N40A 118.0(2) .
C46A C42A C41A 116.3(2) .
C46A C42A C43A 120.9(2) .
C41A C42A C43A 122.8(2) .
C44A C43A C42A 113.3(2) .
C44A C43A C45A 109.1(2) .
C42A C43A C45A 113.3(2) .
C44A C43A H43A 106.9 .
C42A C43A H43A 106.9 .
C45A C43A H43A 106.9 .
C43A C44A H44A 109.5 .
C43A C44A H44B 109.5 .
H44A C44A H44B 109.5 .
C43A C44A H44C 109.5 .
H44A C44A H44C 109.5 .
H44B C44A H44C 109.5 .
C43A C45A H45A 109.5 .
C43A C45A H45B 109.5 .
H45A C45A H45B 109.5 .
C43A C45A H45C 109.5 .
H45A C45A H45C 109.5 .
H45B C45A H45C 109.5 .
C47A C46A C42A 121.7(3) .
C47A C46A H46A 119.1 .
C42A C46A H46A 119.1 .
C48A C47A C46A 120.2(2) .
C48A C47A H47A 119.9 .
C46A C47A H47A 119.9 .
C47A C48A C49A 121.5(3) .
C47A C48A H48A 119.2 .
C49A C48A H48A 119.2 .
C48A C49A C41A 116.5(2) .
C48A C49A C50A 119.1(2) .
C41A C49A C50A 124.4(2) .
C49A C50A C51A 112.1(2) .
C49A C50A C52A 110.3(2) .
C51A C50A C52A 109.8(2) .
C49A C50A H50A 108.2 .
C51A C50A H50A 108.2 .
C52A C50A H50A 108.2 .
C50A C51A H51A 109.5 .
C50A C51A H51B 109.5 .
H51A C51A H51B 109.5 .
C50A C51A H51C 109.5 .
H51A C51A H51C 109.5 .
H51B C51A H51C 109.5 .
C50A C52A H52A 109.5 .
C50A C52A H52B 109.5 .
H52A C52A H52B 109.5 .
C50A C52A H52C 109.5 .
H52A C52A H52C 109.5 .
H52B C52A H52C 109.5 .
N60A C53A N40A 106.0(2) .
N60A C53A C54A 126.1(2) .
N40A C53A C54A 127.9(2) .
C59A C54A C55A 119.3(2) .
C59A C54A C53A 120.2(2) .
C55A C54A C53A 120.5(2) .
C56A C55A C54A 119.8(3) .
C56A C55A H55A 120.1 .
C54A C55A H55A 120.1 .
C57A C56A C55A 120.5(3) .
C57A C56A H56A 119.7 .
C55A C56A H56A 119.7 .
C56A C57A C58A 119.8(3) .
C56A C57A H57A 120.1 .
C58A C57A H57A 120.1 .
C59A C58A C57A 120.2(3) .
C59A C58A H58A 119.9 .
C57A C58A H58A 119.9 .
C58A C59A C54A 120.4(3) .
C58A C59A H59A 119.8 .
C54A C59A H59A 119.8 .
C53A N60A C73A 108.9(2) .
C53A N60A C61A 129.4(2) .
C73A N60A C61A 121.6(2) .
C69A C61A C62A 124.4(2) .
C69A C61A N60A 119.0(2) .
C62A C61A N60A 116.5(2) .
C61A C62A C66A 116.6(3) .
C61A C62A C63A 123.7(2) .
C66A C62A C63A 119.7(3) .
C62A C63A C65A 111.2(2) .
C62A C63A C64A 112.0(2) .
C65A C63A C64A 110.6(3) .
C62A C63A H63A 107.6 .
C65A C63A H63A 107.6 .
C64A C63A H63A 107.6 .
C63A C64A H64A 109.5 .
C63A C64A H64B 109.5 .
H64A C64A H64B 109.5 .
C63A C64A H64C 109.5 .
H64A C64A H64C 109.5 .
H64B C64A H64C 109.5 .
C63A C65A H65A 109.5 .
C63A C65A H65B 109.5 .
H65A C65A H65B 109.5 .
C63A C65A H65C 109.5 .
H65A C65A H65C 109.5 .
H65B C65A H65C 109.5 .
C67A C66A C62A 120.4(3) .
C67A C66A H66A 119.8 .
C62A C66A H66A 119.8 .
C68A C67A C66A 121.4(3) .
C68A C67A H67A 119.3 .
C66A C67A H67A 119.3 .
C67A C68A C69A 120.7(3) .
C67A C68A H68A 119.7 .
C69A C68A H68A 119.7 .
C61A C69A C68A 116.4(3) .
C61A C69A C70' 123.8(2) .
C68A C69A C70' 119.8(2) .
C61A C69A C70A 123.8(2) .
C68A C69A C70A 119.8(2) .
C69A C70A C72A 110.0(3) .
C69A C70A C71A 110.4(2) .
C72A C70A C71A 109.7(3) .
C69A C70A H70A 108.9 .
C72A C70A H70A 108.9 .
C71A C70A H70A 108.9 .
C70A C71A H71A 109.5 .
C70A C71A H71B 109.5 .
H71A C71A H71B 109.5 .
C70A C71A H71C 109.5 .
H71A C71A H71C 109.5 .
H71B C71A H71C 109.5 .
C70A C72A H72A 109.5 .
C70A C72A H72B 109.5 .
H72A C72A H72B 109.5 .
C70A C72A H72C 109.5 .
H72A C72A H72C 109.5 .
H72B C72A H72C 109.5 .
C69A C70' C72' 118.1(6) .
C69A C70' C71' 112.4(5) .
C72' C70' C71' 109.7(7) .
C69A C70' H70' 105.1 .
C72' C70' H70' 105.1 .
C71' C70' H70' 105.1 .
C70' C71' H71D 109.5 .
C70' C71' H71E 109.5 .
H71D C71' H71E 109.5 .
C70' C71' H71F 109.5 .
H71D C71' H71F 109.5 .
H71E C71' H71F 109.5 .
C70' C72' H72D 109.5 .
C70' C72' H72E 109.5 .
H72D C72' H72E 109.5 .
C70' C72' H72F 109.5 .
H72D C72' H72F 109.5 .
H72E C72' H72F 109.5 .
C39A C73A N60A 110.5(2) .
C39A C73A H73A 124.7 .
N60A C73A H73A 124.7 .
C39B Co1B C4B 120.02(10) .
C39B Co1B I3B 101.15(7) .
C4B Co1B I3B 115.77(7) .
C39B Co1B I2B 109.76(7) .
C4B Co1B I2B 102.31(7) .
I3B Co1B I2B 107.441(13) .
C38B C4B N5B 102.7(2) .
C38B C4B Co1B 122.79(18) .
N5B C4B Co1B 132.20(17) .
C18B N5B C4B 112.14(19) .
C18B N5B C6B 123.92(19) .
C4B N5B C6B 123.93(19) .
C7B C6B C14B 123.4(2) .
C7B C6B N5B 118.6(2) .
C14B C6B N5B 118.0(2) .
C11B C7B C6B 116.9(2) .
C11B C7B C8B 119.4(2) .
C6B C7B C8B 123.7(2) .
C7B C8B C9B 110.2(2) .
C7B C8B C10B 111.6(2) .
C9B C8B C10B 110.8(2) .
C7B C8B H8BA 108.0 .
C9B C8B H8BA 108.0 .
C10B C8B H8BA 108.0 .
C8B C9B H9BA 109.5 .
C8B C9B H9BB 109.5 .
H9BA C9B H9BB 109.5 .
C8B C9B H9BC 109.5 .
H9BA C9B H9BC 109.5 .
H9BB C9B H9BC 109.5 .
C8B C10B H10F 109.5 .
C8B C10B H10G 109.5 .
H10F C10B H10G 109.5 .
C8B C10B H10H 109.5 .
H10F C10B H10H 109.5 .
H10G C10B H10H 109.5 .
C12B C11B C7B 121.4(3) .
C12B C11B H11D 119.3 .
C7B C11B H11D 119.3 .
C11B C12B C13B 120.1(3) .
C11B C12B H12B 119.9 .
C13B C12B H12B 119.9 .
C12B C13B C14B 121.5(3) .
C12B C13B H13B 119.2 .
C14B C13B H13B 119.2 .
C13B C14B C6B 116.6(3) .
C13B C14B C15B 119.9(2) .
C6B C14B C15B 123.5(2) .
C14B C15B C17B 112.3(2) .
C14B C15B C16B 112.1(3) .
C17B C15B C16B 109.9(2) .
C14B C15B H15B 107.4 .
C17B C15B H15B 107.4 .
C16B C15B H15B 107.4 .
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 .
C15B C17B H17D 109.5 .
C15B C17B H17E 109.5 .
H17D C17B H17E 109.5 .
C15B C17B H17F 109.5 .
H17D C17B H17F 109.5 .
H17E C17B H17F 109.5 .
N25B C18B N5B 106.1(2) .
N25B C18B C19B 126.4(2) .
N5B C18B C19B 127.3(2) .
C20B C19B C24B 118.2(2) .
C20B C19B C18B 120.3(2) .
C24B C19B C18B 121.5(2) .
C21B C20B C19B 120.6(3) .
C21B C20B H20B 119.7 .
C19B C20B H20B 119.7 .
C22B C21B C20B 120.4(3) .
C22B C21B H21B 119.8 .
C20B C21B H21B 119.8 .
C21B C22B C23B 119.8(3) .
C21B C22B H22B 120.1 .
C23B C22B H22B 120.1 .
C22B C23B C24B 120.5(3) .
C22B C23B H23B 119.8 .
C24B C23B H23B 119.8 .
C23B C24B C19B 120.5(3) .
C23B C24B H24B 119.7 .
C19B C24B H24B 119.7 .
C18B N25B C38B 108.3(2) .
C18B N25B C26B 128.4(2) .
C38B N25B C26B 123.2(2) .
C27B C26B C34B 123.6(2) .
C27B C26B N25B 119.3(2) .
C34B C26B N25B 117.0(2) .
C26B C27B C31B 116.7(3) .
C26B C27B C28B 122.4(2) .
C31B C27B C28B 120.8(3) .
C27B C28B C29B 112.3(3) .
C27B C28B C30B 111.0(3) .
C29B C28B C30B 109.9(3) .
C27B C28B H28B 107.8 .
C29B C28B H28B 107.8 .
C30B C28B H28B 107.8 .
C28B C29B H29D 109.5 .
C28B C29B H29E 109.5 .
H29D C29B H29E 109.5 .
C28B C29B H29F 109.5 .
H29D C29B H29F 109.5 .
H29E C29B H29F 109.5 .
C28B C30B H30D 109.5 .
C28B C30B H30E 109.5 .
H30D C30B H30E 109.5 .
C28B C30B H30F 109.5 .
H30D C30B H30F 109.5 .
H30E C30B H30F 109.5 .
C32B C31B C27B 121.2(3) .
C32B C31B H31B 119.4 .
C27B C31B H31B 119.4 .
C33B C32B C31B 120.3(3) .
C33B C32B H32B 119.9 .
C31B C32B H32B 119.9 .
C32B C33B C34B 121.6(3) .
C32B C33B H33B 119.2 .
C34B C33B H33B 119.2 .
C33B C34B C26B 116.6(3) .
C33B C34B C35B 119.9(3) .
C26B C34B C35B 123.4(2) .
C34B C35B C37B 112.1(2) .
C34B C35B C36B 109.7(3) .
C37B C35B C36B 110.8(3) .
C34B C35B H35B 108.0 .
C37B C35B H35B 108.0 .
C36B C35B H35B 108.0 .
C35B C36B H36D 109.5 .
C35B C36B H36E 109.5 .
H36D C36B H36E 109.5 .
C35B C36B H36F 109.5 .
H36D C36B H36F 109.5 .
H36E C36B H36F 109.5 .
C35B C37B H37D 109.5 .
C35B C37B H37E 109.5 .
H37D C37B H37E 109.5 .
C35B C37B H37F 109.5 .
H37D C37B H37F 109.5 .
H37E C37B H37F 109.5 .
C4B C38B N25B 110.7(2) .
C4B C38B H38B 124.6 .
N25B C38B H38B 124.6 .
C73B C39B N40B 102.6(2) .
C73B C39B Co1B 122.08(19) .
N40B C39B Co1B 135.03(18) .
C53B N40B C39B 112.3(2) .
C53B N40B C41B 125.7(2) .
C39B N40B C41B 122.0(2) .
C49B C41B C42B 123.4(2) .
C49B C41B N40B 119.0(2) .
C42B C41B N40B 117.7(2) .
C46B C42B C41B 117.1(2) .
C46B C42B C43B 120.2(3) .
C41B C42B C43B 122.4(3) .
C46B C42B C43' 121.1(6) .
C41B C42B C43' 118.8(6) .
C45B C43B C44B 108.6(3) .
C45B C43B C42B 113.9(3) .
C44B C43B C42B 110.9(3) .
C45B C43B H43B 107.7 .
C44B C43B H43B 107.7 .
C42B C43B H43B 107.7 .
C43B C44B H44X 109.5 .
C43B C44B H44Y 109.5 .
H44X C44B H44Y 109.5 .
C43B C44B H44Z 109.5 .
H44X C44B H44Z 109.5 .
H44Y C44B H44Z 109.5 .
C43B C45B H45X 109.5 .
C43B C45B H45Y 109.5 .
H45X C45B H45Y 109.5 .
C43B C45B H45Z 109.5 .
H45X C45B H45Z 109.5 .
H45Y C45B H45Z 109.5 .
C45' C43' C44' 111.1(12) .
C45' C43' C42B 103.9(10) .
C44' C43' C42B 116.7(10) .
C45' C43' H43' 108.3 .
C44' C43' H43' 108.3 .
C42B C43' H43' 108.3 .
C43' C44' H44U 109.5 .
C43' C44' H44V 109.5 .
H44U C44' H44V 109.5 .
C43' C44' H44W 109.5 .
H44U C44' H44W 109.5 .
H44V C44' H44W 109.5 .
C43' C45' H45U 109.5 .
C43' C45' H45V 109.5 .
H45U C45' H45V 109.5 .
C43' C45' H45W 109.5 .
H45U C45' H45W 109.5 .
H45V C45' H45W 109.5 .
C47B C46B C42B 121.5(3) .
C47B C46B H46B 119.2 .
C42B C46B H46B 119.2 .
C48B C47B C46B 119.9(3) .
C48B C47B H47B 120.0 .
C46B C47B H47B 120.0 .
C47B C48B C49B 121.6(3) .
C47B C48B H48B 119.2 .
C49B C48B H48B 119.2 .
C41B C49B C48B 116.4(3) .
C41B C49B C50B 123.2(2) .
C48B C49B C50B 120.3(3) .
C49B C50B C51B 112.7(3) .
C49B C50B C52B 110.7(3) .
C51B C50B C52B 109.0(3) .
C49B C50B H50B 108.1 .
C51B C50B H50B 108.1 .
C52B C50B H50B 108.1 .
C50B C51B H51X 109.5 .
C50B C51B H51Y 109.5 .
H51X C51B H51Y 109.5 .
C50B C51B H51Z 109.5 .
H51X C51B H51Z 109.5 .
H51Y C51B H51Z 109.5 .
C50B C52B H52X 109.5 .
C50B C52B H52Y 109.5 .
H52X C52B H52Y 109.5 .
C50B C52B H52Z 109.5 .
H52X C52B H52Z 109.5 .
H52Y C52B H52Z 109.5 .
N60B C53B N40B 105.6(2) .
N60B C53B C54B 125.9(2) .
N40B C53B C54B 128.5(2) .
C55B C54B C59B 117.6(3) .
C55B C54B C53B 122.0(2) .
C59B C54B C53B 120.3(3) .
C54B C55B C56B 120.8(3) .
C54B C55B H55B 119.6 .
C56B C55B H55B 119.6 .
C57B C56B C55B 120.6(3) .
C57B C56B H56B 119.7 .
C55B C56B H56B 119.7 .
C56B C57B C58B 119.6(3) .
C56B C57B H57B 120.2 .
C58B C57B H57B 120.2 .
C57B C58B C59B 120.7(3) .
C57B C58B H58B 119.7 .
C59B C58B H58B 119.7 .
C58B C59B C54B 120.6(3) .
C58B C59B H59B 119.7 .
C54B C59B H59B 119.7 .
C53B N60B C73B 109.3(2) .
C53B N60B C61B 128.2(2) .
C73B N60B C61B 122.4(2) .
C62B C61B C69B 124.8(2) .
C62B C61B N60B 118.2(2) .
C69B C61B N60B 116.9(2) .
C61B C62B C66B 116.2(3) .
C61B C62B C63B 122.9(2) .
C66B C62B C63B 120.7(3) .
C61B C62B C63' 122.9(2) .
C66B C62B C63' 120.7(3) .
C65B C63B C62B 111.2(3) .
C65B C63B C64B 110.6(3) .
C62B C63B C64B 112.7(3) .
C65B C63B H63B 107.4 .
C62B C63B H63B 107.4 .
C64B C63B H63B 107.4 .
C63B C64B H64X 109.5 .
C63B C64B H64Y 109.5 .
H64X C64B H64Y 109.5 .
C63B C64B H64Z 109.5 .
H64X C64B H64Z 109.5 .
H64Y C64B H64Z 109.5 .
C63B C65B H65X 109.5 .
C63B C65B H65Y 109.5 .
H65X C65B H65Y 109.5 .
C63B C65B H65Z 109.5 .
H65X C65B H65Z 109.5 .
H65Y C65B H65Z 109.5 .
C62B C63' C65' 110.4(10) .
C62B C63' C64' 111.3(10) .
C65' C63' C64' 107.4(13) .
C62B C63' H63' 109.2 .
C65' C63' H63' 109.2 .
C64' C63' H63' 109.2 .
C63' C64' H64U 109.5 .
C63' C64' H64V 109.5 .
H64U C64' H64V 109.5 .
C63' C64' H64W 109.5 .
H64U C64' H64W 109.5 .
H64V C64' H64W 109.5 .
C63' C65' H65U 109.5 .
C63' C65' H65V 109.5 .
H65U C65' H65V 109.5 .
C63' C65' H65W 109.5 .
H65U C65' H65W 109.5 .
H65V C65' H65W 109.5 .
C67B C66B C62B 121.1(3) .
C67B C66B H66B 119.4 .
C62B C66B H66B 119.4 .
C68B C67B C66B 121.0(3) .
C68B C67B H67B 119.5 .
C66B C67B H67B 119.5 .
C67B C68B C69B 120.9(3) .
C67B C68B H68B 119.5 .
C69B C68B H68B 119.5 .
C68B C69B C61B 115.6(3) .
C68B C69B C70B 122.1(3) .
C61B C69B C70B 122.3(2) .
C71B C70B C69B 113.4(3) .
C71B C70B C72B 109.8(3) .
C69B C70B C72B 113.0(3) .
C71B C70B H70B 106.8 .
C69B C70B H70B 106.7 .
C72B C70B H70B 106.8 .
C70B C71B H71X 109.5 .
C70B C71B H71Y 109.5 .
H71X C71B H71Y 109.5 .
C70B C71B H71Z 109.5 .
H71X C71B H71Z 109.5 .
H71Y C71B H71Z 109.5 .
C70B C72B H72X 109.5 .
C70B C72B H72Y 109.5 .
H72X C72B H72Y 109.5 .
C70B C72B H72Z 109.5 .
H72X C72B H72Z 109.5 .
H72Y C72B H72Z 109.5 .
C39B C73B N60B 110.2(2) .
C39B C73B H73B 124.9 .
N60B C73B H73B 124.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O74 C75 1.408(7) .
O74 C78 1.441(7) .
C75 C76 1.479(8) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.575(9) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.537(7) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
O74' C78' 1.404(14) .
O74' C75' 1.440(14) .
C75' C76' 1.499(14) .
C75' H75X 0.9900 .
C75' H75Y 0.9900 .
C76' C77' 1.549(17) .
C76' H76X 0.9900 .
C76' H76Y 0.9900 .
C77' C78' 1.485(14) .
C77' H77X 0.9900 .
C77' H77Y 0.9900 .
C78' H78X 0.9900 .
C78' H78Y 0.9900 .
O81 C84 1.403(12) .
O81 C81 1.414(11) .
C81 C82 1.480(14) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 C83 1.558(15) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.467(13) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
O81' C84' 1.400(15) .
O81' C81' 1.401(14) .
C81' C82' 1.479(15) .
C81' H81X 0.9900 .
C81' H81Y 0.9900 .
C82' C83' 1.557(18) .
C82' H82X 0.9900 .
C82' H82Y 0.9900 .
C83' C84' 1.496(15) .
C83' H83X 0.9900 .
C83' H83Y 0.9900 .
C84' H84X 0.9900 .
C84' H84Y 0.9900 .
C91 C92 1.369(5) 2_756
C91 C93 1.376(6) .
C91 H91 0.9500 .
C92 C91 1.369(5) 2_756
C92 C93 1.381(6) .
C92 H92 0.9500 .
C93 H93 0.9500 .
C91' C92' 1.369(5) 2_756
C91' C93' 1.375(6) .
C91' H91' 0.9500 .
C92' C91' 1.369(5) 2_756
C92' C93' 1.379(6) .
C92' H92' 0.9500 .
C93' H93' 0.9500 .
Co1A C4A 2.021(2) .
Co1A C39A 2.037(2) .
Co1A I2A 2.6067(5) .
Co1A I3A 2.6259(6) .
C4A C38A 1.369(3) .
C4A N5A 1.416(3) .
N5A C18A 1.353(3) .
N5A C6A 1.455(3) .
C6A C7A 1.397(4) .
C6A C14A 1.398(4) .
C7A C11A 1.393(4) .
C7A C8A 1.515(4) .
C8A C10A 1.531(4) .
C8A C9A 1.531(4) .
C8A H8A 1.0000 .
C9A H9A 0.9800 .
C9A H9B 0.9800 .
C9A H9C 0.9800 .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C11A C12A 1.382(4) .
C11A H11C 0.9500 .
C12A C13A 1.377(4) .
C12A H12A 0.9500 .
C13A C14A 1.390(4) .
C13A H13A 0.9500 .
C14A C15A 1.530(4) .
C15A C17A 1.514(4) .
C15A C16A 1.525(4) .
C15A H15A 1.0000 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C18A N25A 1.346(3) .
C18A C19A 1.472(3) .
C19A C24A 1.391(4) .
C19A C20A 1.392(4) .
C20A C21A 1.381(4) .
C20A H20A 0.9500 .
C21A C22A 1.382(4) .
C21A H21A 0.9500 .
C22A C23A 1.379(4) .
C22A H22A 0.9500 .
C23A C24A 1.387(4) .
C23A H23A 0.9500 .
C24A H24A 0.9500 .
N25A C38A 1.384(3) .
N25A C26A 1.447(3) .
C26A C27A 1.398(4) .
C26A C34A 1.399(3) .
C27A C31A 1.398(4) .
C27A C28A 1.517(4) .
C28A C29A 1.524(4) .
C28A C30A 1.535(4) .
C28A H28A 1.0000 .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C31A C32A 1.380(4) .
C31A H31A 0.9500 .
C32A C33A 1.380(4) .
C32A H32A 0.9500 .
C33A C34A 1.394(4) .
C33A H33A 0.9500 .
C34A C35A 1.515(4) .
C35A C37A 1.526(4) .
C35A C36A 1.531(4) .
C35A H35A 1.0000 .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C38A H38A 0.9500 .
C39A C73A 1.363(3) .
C39A N40A 1.412(3) .
N40A C53A 1.359(3) .
N40A C41A 1.448(3) .
C41A C49A 1.405(4) .
C41A C42A 1.408(4) .
C42A C46A 1.391(4) .
C42A C43A 1.530(4) .
C43A C44A 1.526(4) .
C43A C45A 1.531(4) .
C43A H43A 1.0000 .
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 C47A 1.383(4) .
C46A H46A 0.9500 .
C47A C48A 1.378(4) .
C47A H47A 0.9500 .
C48A C49A 1.394(3) .
C48A H48A 0.9500 .
C49A C50A 1.519(4) .
C50A C51A 1.524(4) .
C50A C52A 1.531(4) .
C50A H50A 1.0000 .
C51A H51A 0.9800 .
C51A H51B 0.9800 .
C51A H51C 0.9800 .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
C53A N60A 1.344(3) .
C53A C54A 1.473(3) .
C54A C59A 1.394(4) .
C54A C55A 1.399(4) .
C55A C56A 1.393(4) .
C55A H55A 0.9500 .
C56A C57A 1.381(4) .
C56A H56A 0.9500 .
C57A C58A 1.389(4) .
C57A H57A 0.9500 .
C58A C59A 1.383(4) .
C58A H58A 0.9500 .
C59A H59A 0.9500 .
N60A C73A 1.385(3) .
N60A C61A 1.455(3) .
C61A C69A 1.390(4) .
C61A C62A 1.400(4) .
C62A C66A 1.403(4) .
C62A C63A 1.519(4) .
C63A C65A 1.525(4) .
C63A C64A 1.533(4) .
C63A H63A 1.0000 .
C64A H64A 0.9800 .
C64A H64B 0.9800 .
C64A H64C 0.9800 .
C65A H65A 0.9800 .
C65A H65B 0.9800 .
C65A H65C 0.9800 .
C66A C67A 1.379(4) .
C66A H66A 0.9500 .
C67A C68A 1.379(4) .
C67A H67A 0.9500 .
C68A C69A 1.405(4) .
C68A H68A 0.9500 .
C69A C70' 1.511(4) .
C69A C70A 1.511(4) .
C70A C72A 1.527(5) .
C70A C71A 1.528(5) .
C70A H70A 1.0000 .
C71A H71A 0.9800 .
C71A H71B 0.9800 .
C71A H71C 0.9800 .
C72A H72A 0.9800 .
C72A H72B 0.9800 .
C72A H72C 0.9800 .
C70' C72' 1.520(9) .
C70' C71' 1.556(9) .
C70' H70' 1.0000 .
C71' H71D 0.9800 .
C71' H71E 0.9800 .
C71' H71F 0.9800 .
C72' H72D 0.9800 .
C72' H72E 0.9800 .
C72' H72F 0.9800 .
C73A H73A 0.9500 .
Co1B C39B 2.036(2) .
Co1B C4B 2.037(2) .
Co1B I3B 2.6315(5) .
Co1B I2B 2.6388(6) .
C4B C38B 1.365(3) .
C4B N5B 1.406(3) .
N5B C18B 1.357(3) .
N5B C6B 1.453(3) .
C6B C7B 1.395(4) .
C6B C14B 1.401(4) .
C7B C11B 1.393(4) .
C7B C8B 1.521(4) .
C8B C9B 1.532(4) .
C8B C10B 1.534(4) .
C8B H8BA 1.0000 .
C9B H9BA 0.9800 .
C9B H9BB 0.9800 .
C9B H9BC 0.9800 .
C10B H10F 0.9800 .
C10B H10G 0.9800 .
C10B H10H 0.9800 .
C11B C12B 1.377(4) .
C11B H11D 0.9500 .
C12B C13B 1.378(4) .
C12B H12B 0.9500 .
C13B C14B 1.392(4) .
C13B H13B 0.9500 .
C14B C15B 1.515(4) .
C15B C17B 1.520(4) .
C15B C16B 1.528(4) .
C15B H15B 1.0000 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18B N25B 1.351(3) .
C18B C19B 1.470(3) .
C19B C20B 1.398(4) .
C19B C24B 1.399(4) .
C20B C21B 1.383(4) .
C20B H20B 0.9500 .
C21B C22B 1.377(4) .
C21B H21B 0.9500 .
C22B C23B 1.378(4) .
C22B H22B 0.9500 .
C23B C24B 1.383(4) .
C23B H23B 0.9500 .
C24B H24B 0.9500 .
N25B C38B 1.385(3) .
N25B C26B 1.447(3) .
C26B C27B 1.391(4) .
C26B C34B 1.397(4) .
C27B C31B 1.399(4) .
C27B C28B 1.522(4) .
C28B C29B 1.525(5) .
C28B C30B 1.526(4) .
C28B H28B 1.0000 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C31B C32B 1.375(4) .
C31B H31B 0.9500 .
C32B C33B 1.372(4) .
C32B H32B 0.9500 .
C33B C34B 1.390(4) .
C33B H33B 0.9500 .
C34B C35B 1.519(4) .
C35B C37B 1.524(4) .
C35B C36B 1.531(5) .
C35B H35B 1.0000 .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38B H38B 0.9500 .
C39B C73B 1.367(3) .
C39B N40B 1.412(3) .
N40B C53B 1.358(3) .
N40B C41B 1.449(3) .
C41B C49B 1.395(4) .
C41B C42B 1.399(4) .
C42B C46B 1.386(4) .
C42B C43B 1.538(4) .
C42B C43' 1.559(13) .
C43B C45B 1.520(5) .
C43B C44B 1.526(5) .
C43B H43B 1.0000 .
C44B H44X 0.9800 .
C44B H44Y 0.9800 .
C44B H44Z 0.9800 .
C45B H45X 0.9800 .
C45B H45Y 0.9800 .
C45B H45Z 0.9800 .
C43' C45' 1.517(13) .
C43' C44' 1.528(13) .
C43' H43' 1.0000 .
C44' H44U 0.9800 .
C44' H44V 0.9800 .
C44' H44W 0.9800 .
C45' H45U 0.9800 .
C45' H45V 0.9800 .
C45' H45W 0.9800 .
C46B C47B 1.378(4) .
C46B H46B 0.9500 .
C47B C48B 1.377(4) .
C47B H47B 0.9500 .
C48B C49B 1.401(4) .
C48B H48B 0.9500 .
C49B C50B 1.522(4) .
C50B C51B 1.524(4) .
C50B C52B 1.544(5) .
C50B H50B 1.0000 .
C51B H51X 0.9800 .
C51B H51Y 0.9800 .
C51B H51Z 0.9800 .
C52B H52X 0.9800 .
C52B H52Y 0.9800 .
C52B H52Z 0.9800 .
C53B N60B 1.346(3) .
C53B C54B 1.480(4) .
C54B C55B 1.384(4) .
C54B C59B 1.407(4) .
C55B C56B 1.389(4) .
C55B H55B 0.9500 .
C56B C57B 1.365(5) .
C56B H56B 0.9500 .
C57B C58B 1.370(5) .
C57B H57B 0.9500 .
C58B C59B 1.379(4) .
C58B H58B 0.9500 .
C59B H59B 0.9500 .
N60B C73B 1.383(3) .
N60B C61B 1.450(3) .
C61B C62B 1.386(4) .
C61B C69B 1.417(4) .
C62B C66B 1.393(4) .
C62B C63B 1.526(4) .
C62B C63' 1.526(4) .
C63B C65B 1.516(5) .
C63B C64B 1.527(4) .
C63B H63B 1.0000 .
C64B H64X 0.9800 .
C64B H64Y 0.9800 .
C64B H64Z 0.9800 .
C65B H65X 0.9800 .
C65B H65Y 0.9800 .
C65B H65Z 0.9800 .
C63' C65' 1.533(13) .
C63' C64' 1.546(13) .
C63' H63' 1.0000 .
C64' H64U 0.9800 .
C64' H64V 0.9800 .
C64' H64W 0.9800 .
C65' H65U 0.9800 .
C65' H65V 0.9800 .
C65' H65W 0.9800 .
C66B C67B 1.385(5) .
C66B H66B 0.9500 .
C67B C68B 1.384(5) .
C67B H67B 0.9500 .
C68B C69B 1.396(4) .
C68B H68B 0.9500 .
C69B C70B 1.524(4) .
C70B C71B 1.521(5) .
C70B C72B 1.524(4) .
C70B H70B 1.0000 .
C71B H71X 0.9800 .
C71B H71Y 0.9800 .
C71B H71Z 0.9800 .
C72B H72X 0.9800 .
C72B H72Y 0.9800 .
C72B H72Z 0.9800 .
C73B H73B 0.9500 .
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
C78 O74 C75 C76 -30.3(9) .
O74 C75 C76 C77 16.1(9) .
C75 C76 C77 C78 2.2(8) .
C75 O74 C78 C77 30.3(7) .
C76 C77 C78 O74 -18.9(7) .
C78' O74' C75' C76' 20(2) .
O74' C75' C76' C77' -10(2) .
C75' C76' C77' C78' -3(2) .
C75' O74' C78' C77' -24(3) .
C76' C77' C78' O74' 16(3) .
C84 O81 C81 C82 22(2) .
O81 C81 C82 C83 -19(2) .
C81 C82 C83 C84 8(3) .
C81 O81 C84 C83 -18(2) .
C82 C83 C84 O81 6(3) .
C84' O81' C81' C82' 19(3) .
O81' C81' C82' C83' -28(3) .
C81' C82' C83' C84' 25(4) .
C81' O81' C84' C83' -2(4) .
C82' C83' C84' O81' -15(4) .
C92 C91 C93 C92 2.0(14) 2_756
C91 C92 C93 C91 -2.0(14) 2_756
C92' C91' C93' C92' 1.1(13) 2_756
C91' C92' C93' C91' -1.2(13) 2_756
C38A C4A N5A C18A 1.9(3) .
Co1A C4A N5A C18A -159.02(19) .
C38A C4A N5A C6A -179.5(2) .
Co1A C4A N5A C6A 19.6(4) .
C18A N5A C6A C7A 78.6(3) .
C4A N5A C6A C7A -99.9(3) .
C18A N5A C6A C14A -99.5(3) .
C4A N5A C6A C14A 82.0(3) .
C14A C6A C7A C11A 5.4(4) .
N5A C6A C7A C11A -172.6(2) .
C14A C6A C7A C8A -171.7(2) .
N5A C6A C7A C8A 10.3(4) .
C11A C7A C8A C10A -55.8(3) .
C6A C7A C8A C10A 121.3(3) .
C11A C7A C8A C9A 67.8(3) .
C6A C7A C8A C9A -115.1(3) .
C6A C7A C11A C12A -0.9(4) .
C8A C7A C11A C12A 176.4(3) .
C7A C11A C12A C13A -2.9(5) .
C11A C12A C13A C14A 2.5(5) .
C12A C13A C14A C6A 1.7(5) .
C12A C13A C14A C15A -176.1(3) .
C7A C6A C14A C13A -5.8(4) .
N5A C6A C14A C13A 172.2(2) .
C7A C6A C14A C15A 172.0(3) .
N5A C6A C14A C15A -10.0(4) .
C13A C14A C15A C17A -83.5(4) .
C6A C14A C15A C17A 98.8(3) .
C13A C14A C15A C16A 40.8(4) .
C6A C14A C15A C16A -136.9(3) .
C4A N5A C18A N25A -1.6(3) .
C6A N5A C18A N25A 179.8(2) .
C4A N5A C18A C19A 177.2(2) .
C6A N5A C18A C19A -1.5(4) .
N25A C18A C19A C24A 40.0(4) .
N5A C18A C19A C24A -138.5(3) .
N25A C18A C19A C20A -138.1(3) .
N5A C18A C19A C20A 43.4(4) .
C24A C19A C20A C21A -1.1(4) .
C18A C19A C20A C21A 177.0(3) .
C19A C20A C21A C22A 0.2(5) .
C20A C21A C22A C23A 0.7(5) .
C21A C22A C23A C24A -0.7(5) .
C22A C23A C24A C19A -0.2(5) .
C20A C19A C24A C23A 1.1(4) .
C18A C19A C24A C23A -177.1(3) .
N5A C18A N25A C38A 0.5(3) .
C19A C18A N25A C38A -178.3(2) .
N5A C18A N25A C26A -179.7(2) .
C19A C18A N25A C26A 1.5(4) .
C18A N25A C26A C27A -107.6(3) .
C38A N25A C26A C27A 72.2(3) .
C18A N25A C26A C34A 73.8(3) .
C38A N25A C26A C34A -106.4(3) .
C34A C26A C27A C31A 0.7(4) .
N25A C26A C27A C31A -177.9(2) .
C34A C26A C27A C28A -178.2(2) .
N25A C26A C27A C28A 3.3(3) .
C26A C27A C28A C29A -113.0(3) .
C31A C27A C28A C29A 68.2(3) .
C26A C27A C28A C30A 123.4(3) .
C31A C27A C28A C30A -55.4(3) .
C26A C27A C31A C32A 0.1(4) .
C28A C27A C31A C32A 179.0(2) .
C27A C31A C32A C33A -1.2(4) .
C31A C32A C33A C34A 1.5(4) .
C32A C33A C34A C26A -0.7(4) .
C32A C33A C34A C35A 179.9(2) .
C27A C26A C34A C33A -0.4(4) .
N25A C26A C34A C33A 178.1(2) .
C27A C26A C34A C35A 179.0(2) .
N25A C26A C34A C35A -2.5(4) .
C33A C34A C35A C37A -65.2(3) .
C26A C34A C35A C37A 115.4(3) .
C33A C34A C35A C36A 58.5(3) .
C26A C34A C35A C36A -120.8(3) .
N5A C4A C38A N25A -1.5(3) .
Co1A C4A C38A N25A 161.27(17) .
C18A N25A C38A C4A 0.7(3) .
C26A N25A C38A C4A -179.1(2) .
C73A C39A N40A C53A 1.2(3) .
Co1A C39A N40A C53A -164.0(2) .
C73A C39A N40A C41A 174.9(2) .
Co1A C39A N40A C41A 9.7(4) .
C53A N40A C41A C49A 65.4(3) .
C39A N40A C41A C49A -107.5(3) .
C53A N40A C41A C42A -116.0(3) .
C39A N40A C41A C42A 71.1(3) .
C49A C41A C42A C46A -1.9(4) .
N40A C41A C42A C46A 179.5(2) .
C49A C41A C42A C43A 175.4(2) .
N40A C41A C42A C43A -3.2(4) .
C46A C42A C43A C44A -109.7(3) .
C41A C42A C43A C44A 73.1(3) .
C46A C42A C43A C45A 15.3(4) .
C41A C42A C43A C45A -161.9(2) .
C41A C42A C46A C47A 2.0(4) .
C43A C42A C46A C47A -175.3(3) .
C42A C46A C47A C48A -0.7(4) .
C46A C47A C48A C49A -1.0(4) .
C47A C48A C49A C41A 1.2(4) .
C47A C48A C49A C50A -178.6(2) .
C42A C41A C49A C48A 0.3(4) .
N40A C41A C49A C48A 178.9(2) .
C42A C41A C49A C50A -179.8(2) .
N40A C41A C49A C50A -1.3(4) .
C48A C49A C50A C51A -63.2(3) .
C41A C49A C50A C51A 117.0(3) .
C48A C49A C50A C52A 59.5(3) .
C41A C49A C50A C52A -120.3(3) .
C39A N40A C53A N60A 0.1(3) .
C41A N40A C53A N60A -173.5(2) .
C39A N40A C53A C54A -176.9(2) .
C41A N40A C53A C54A 9.5(4) .
N60A C53A C54A C59A -136.4(3) .
N40A C53A C54A C59A 40.0(4) .
N60A C53A C54A C55A 42.3(4) .
N40A C53A C54A C55A -141.2(3) .
C59A C54A C55A C56A 0.2(4) .
C53A C54A C55A C56A -178.5(2) .
C54A C55A C56A C57A 0.9(4) .
C55A C56A C57A C58A -1.2(4) .
C56A C57A C58A C59A 0.3(5) .
C57A C58A C59A C54A 0.8(4) .
C55A C54A C59A C58A -1.1(4) .
C53A C54A C59A C58A 177.6(2) .
N40A C53A N60A C73A -1.4(3) .
C54A C53A N60A C73A 175.7(2) .
N40A C53A N60A C61A 173.4(2) .
C54A C53A N60A C61A -9.5(4) .
C53A N60A C61A C69A 81.1(3) .
C73A N60A C61A C69A -104.7(3) .
C53A N60A C61A C62A -103.2(3) .
C73A N60A C61A C62A 71.0(3) .
C69A C61A C62A C66A 3.0(4) .
N60A C61A C62A C66A -172.4(2) .
C69A C61A C62A C63A -176.5(2) .
N60A C61A C62A C63A 8.1(4) .
C61A C62A C63A C65A 119.6(3) .
C66A C62A C63A C65A -59.8(3) .
C61A C62A C63A C64A -116.1(3) .
C66A C62A C63A C64A 64.4(3) .
C61A C62A C66A C67A -0.3(4) .
C63A C62A C66A C67A 179.2(3) .
C62A C66A C67A C68A -2.1(4) .
C66A C67A C68A C69A 2.0(4) .
C62A C61A C69A C68A -3.1(4) .
N60A C61A C69A C68A 172.2(2) .
C62A C61A C69A C70' 178.2(2) .
N60A C61A C69A C70' -6.5(4) .
C62A C61A C69A C70A 178.2(2) .
N60A C61A C69A C70A -6.5(4) .
C67A C68A C69A C61A 0.6(4) .
C67A C68A C69A C70' 179.4(2) .
C67A C68A C69A C70A 179.4(2) .
C61A C69A C70A C72A -116.0(3) .
C68A C69A C70A C72A 65.3(4) .
C61A C69A C70A C71A 122.8(3) .
C68A C69A C70A C71A -55.9(4) .
C61A C69A C70' C72' -151.1(8) .
C68A C69A C70' C72' 30.2(8) .
C61A C69A C70' C71' 79.6(7) .
C68A C69A C70' C71' -99.1(7) .
N40A C39A C73A N60A -2.0(3) .
Co1A C39A C73A N60A 165.86(17) .
C53A N60A C73A C39A 2.2(3) .
C61A N60A C73A C39A -173.0(2) .
C38B C4B N5B C18B -1.5(3) .
Co1B C4B N5B C18B 160.89(19) .
C38B C4B N5B C6B 179.7(2) .
Co1B C4B N5B C6B -17.9(4) .
C18B N5B C6B C7B -76.9(3) .
C4B N5B C6B C7B 101.8(3) .
C18B N5B C6B C14B 102.0(3) .
C4B N5B C6B C14B -79.3(3) .
C14B C6B C7B C11B -1.0(4) .
N5B C6B C7B C11B 177.8(2) .
C14B C6B C7B C8B 177.3(2) .
N5B C6B C7B C8B -3.9(3) .
C11B C7B C8B C9B 59.4(3) .
C6B C7B C8B C9B -118.9(3) .
C11B C7B C8B C10B -64.2(3) .
C6B C7B C8B C10B 117.5(3) .
C6B C7B C11B C12B 0.9(4) .
C8B C7B C11B C12B -177.5(2) .
C7B C11B C12B C13B -0.6(4) .
C11B C12B C13B C14B 0.4(4) .
C12B C13B C14B C6B -0.6(4) .
C12B C13B C14B C15B 179.1(3) .
C7B C6B C14B C13B 0.9(4) .
N5B C6B C14B C13B -178.0(2) .
C7B C6B C14B C15B -178.8(2) .
N5B C6B C14B C15B 2.3(4) .
C13B C14B C15B C17B -54.2(3) .
C6B C14B C15B C17B 125.5(3) .
C13B C14B C15B C16B 70.1(3) .
C6B C14B C15B C16B -110.2(3) .
C4B N5B C18B N25B 1.6(3) .
C6B N5B C18B N25B -179.6(2) .
C4B N5B C18B C19B -174.1(2) .
C6B N5B C18B C19B 4.8(4) .
N25B C18B C19B C20B -37.2(4) .
N5B C18B C19B C20B 137.6(3) .
N25B C18B C19B C24B 145.1(3) .
N5B C18B C19B C24B -40.1(4) .
C24B C19B C20B C21B -0.4(4) .
C18B C19B C20B C21B -178.2(2) .
C19B C20B C21B C22B 0.7(4) .
C20B C21B C22B C23B -0.9(5) .
C21B C22B C23B C24B 0.9(5) .
C22B C23B C24B C19B -0.6(4) .
C20B C19B C24B C23B 0.4(4) .
C18B C19B C24B C23B 178.1(3) .
N5B C18B N25B C38B -1.0(3) .
C19B C18B N25B C38B 174.7(2) .
N5B C18B N25B C26B -177.5(2) .
C19B C18B N25B C26B -1.8(4) .
C18B N25B C26B C27B -80.1(3) .
C38B N25B C26B C27B 103.8(3) .
C18B N25B C26B C34B 103.0(3) .
C38B N25B C26B C34B -73.0(3) .
C34B C26B C27B C31B -2.8(4) .
N25B C26B C27B C31B -179.5(3) .
C34B C26B C27B C28B 174.8(3) .
N25B C26B C27B C28B -1.8(4) .
C26B C27B C28B C29B 103.2(3) .
C31B C27B C28B C29B -79.3(4) .
C26B C27B C28B C30B -133.4(3) .
C31B C27B C28B C30B 44.2(4) .
C26B C27B C31B C32B 1.9(5) .
C28B C27B C31B C32B -175.8(3) .
C27B C31B C32B C33B 0.1(5) .
C31B C32B C33B C34B -1.3(5) .
C32B C33B C34B C26B 0.5(5) .
C32B C33B C34B C35B 177.8(3) .
C27B C26B C34B C33B 1.7(4) .
N25B C26B C34B C33B 178.4(2) .
C27B C26B C34B C35B -175.5(3) .
N25B C26B C34B C35B 1.2(4) .
C33B C34B C35B C37B 59.4(4) .
C26B C34B C35B C37B -123.5(3) .
C33B C34B C35B C36B -64.1(4) .
C26B C34B C35B C36B 113.0(3) .
N5B C4B C38B N25B 0.8(3) .
Co1B C4B C38B N25B -163.70(17) .
C18B N25B C38B C4B 0.1(3) .
C26B N25B C38B C4B 176.8(2) .
C73B C39B N40B C53B -0.7(3) .
Co1B C39B N40B C53B 172.9(2) .
C73B C39B N40B C41B 178.5(2) .
Co1B C39B N40B C41B -7.9(4) .
C53B N40B C41B C49B -83.4(3) .
C39B N40B C41B C49B 97.5(3) .
C53B N40B C41B C42B 96.7(3) .
C39B N40B C41B C42B -82.3(3) .
C49B C41B C42B C46B 0.8(4) .
N40B C41B C42B C46B -179.4(2) .
C49B C41B C42B C43B -173.3(3) .
N40B C41B C42B C43B 6.5(4) .
C49B C41B C42B C43' 161.7(6) .
N40B C41B C42B C43' -18.5(6) .
C46B C42B C43B C45B -25.2(5) .
C41B C42B C43B C45B 148.7(3) .
C46B C42B C43B C44B 97.6(4) .
C41B C42B C43B C44B -88.4(4) .
C46B C42B C43' C45' -86.7(12) .
C41B C42B C43' C45' 113.2(11) .
C46B C42B C43' C44' 35.8(15) .
C41B C42B C43' C44' -124.2(12) .
C41B C42B C46B C47B -0.7(4) .
C43B C42B C46B C47B 173.5(3) .
C43' C42B C46B C47B -161.2(6) .
C42B C46B C47B C48B 0.2(5) .
C46B C47B C48B C49B 0.4(5) .
C42B C41B C49B C48B -0.3(4) .
N40B C41B C49B C48B 179.9(3) .
C42B C41B C49B C50B -178.4(3) .
N40B C41B C49B C50B 1.8(4) .
C47B C48B C49B C41B -0.3(5) .
C47B C48B C49B C50B 177.9(3) .
C41B C49B C50B C51B -136.7(3) .
C48B C49B C50B C51B 45.2(4) .
C41B C49B C50B C52B 101.0(3) .
C48B C49B C50B C52B -77.1(4) .
C39B N40B C53B N60B 0.1(3) .
C41B N40B C53B N60B -179.1(2) .
C39B N40B C53B C54B 179.9(2) .
C41B N40B C53B C54B 0.8(4) .
N60B C53B C54B C55B 150.9(3) .
N40B C53B C54B C55B -28.9(4) .
N60B C53B C54B C59B -30.7(4) .
N40B C53B C54B C59B 149.5(3) .
C59B C54B C55B C56B 0.2(5) .
C53B C54B C55B C56B 178.7(3) .
C54B C55B C56B C57B -0.5(6) .
C55B C56B C57B C58B 1.2(7) .
C56B C57B C58B C59B -1.5(7) .
C57B C58B C59B C54B 1.2(6) .
C55B C54B C59B C58B -0.5(5) .
C53B C54B C59B C58B -179.0(3) .
N40B C53B N60B C73B 0.6(3) .
C54B C53B N60B C73B -179.3(2) .
N40B C53B N60B C61B 177.1(2) .
C54B C53B N60B C61B -2.8(4) .
C53B N60B C61B C62B -78.5(3) .
C73B N60B C61B C62B 97.6(3) .
C53B N60B C61B C69B 104.1(3) .
C73B N60B C61B C69B -79.8(3) .
C69B C61B C62B C66B -5.7(4) .
N60B C61B C62B C66B 177.1(2) .
C69B C61B C62B C63B 170.2(3) .
N60B C61B C62B C63B -7.1(4) .
C69B C61B C62B C63' 170.2(3) .
N60B C61B C62B C63' -7.1(4) .
C61B C62B C63B C65B -115.3(4) .
C66B C62B C63B C65B 60.4(4) .
C61B C62B C63B C64B 119.9(3) .
C66B C62B C63B C64B -64.4(4) .
C61B C62B C63' C65' -85.4(14) .
C66B C62B C63' C65' 90.2(14) .
C61B C62B C63' C64' 155.4(15) .
C66B C62B C63' C64' -29.0(15) .
C61B C62B C66B C67B 2.0(4) .
C63B C62B C66B C67B -173.9(3) .
C63' C62B C66B C67B -173.9(3) .
C62B C66B C67B C68B 1.9(5) .
C66B C67B C68B C69B -2.4(5) .
C67B C68B C69B C61B -1.0(4) .
C67B C68B C69B C70B 178.1(3) .
C62B C61B C69B C68B 5.2(4) .
N60B C61B C69B C68B -177.6(2) .
C62B C61B C69B C70B -173.9(3) .
N60B C61B C69B C70B 3.4(4) .
C68B C69B C70B C71B 96.6(3) .
C61B C69B C70B C71B -84.4(3) .
C68B C69B C70B C72B -29.1(4) .
C61B C69B C70B C72B 149.9(3) .
N40B C39B C73B N60B 1.0(3) .
Co1B C39B C73B N60B -173.61(17) .
C53B N60B C73B C39B -1.1(3) .
C61B N60B C73B C39B -177.8(2) .
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1 PubChem 139170812
