#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710202.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_7710202
loop_
_publ_author_name
'Pilichos, Evangelos'
'Font-Bardia, Merce'
'Cano, Joan'
'Escuer, Albert'
'Mayans, Julia'
_publ_section_title
;
 Slow magnetic relaxation for cobalt(II) complexes in axial bipyramidal
 environment: an S = ½ spin case
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00880G
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C48 H60 Co Cu2 N4 O10, 2(Cl O4), C H4 O, 0.5(H2 O)'
_chemical_formula_sum            'C49 H65 Cl2 Co Cu2 N4 O19.5'
_chemical_formula_weight         1278.95
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-09 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.243(2)
_cell_angle_beta                 90.262(2)
_cell_angle_gamma                109.057(2)
_cell_formula_units_Z            4
_cell_length_a                   16.1923(9)
_cell_length_b                   17.1783(10)
_cell_length_c                   20.1620(9)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.34
_cell_volume                     5300.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48338
_diffrn_reflns_point_group_measured_fraction_full 0.848
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.570
_diffrn_reflns_theta_min         2.329
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       prism
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.189(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2629
_refine_ls_number_reflns         48338
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0544P)²+22.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.523
_reflns_Friedel_fraction_full    0.716
_reflns_Friedel_fraction_max     0.510
_reflns_number_gt                42605
_reflns_number_total             48338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00880g2.cif
_cod_data_source_block           I06ZB118_0m_ba
_cod_depositor_comments
;

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C196 H260 Cl8 Co4 Cu8 N16 O78'
_cod_original_formula_weight         5115.82
_cod_original_formula_moiety
'4(C48 H60 Co Cu2 N4 O10), 8(Cl O4), 4(C H4 O), 2(H2 O)'
_cod_original_formula_units_Z            1
_cod_database_code               7710202
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'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
Cu1A Cu 0.58037(6) -0.13035(6) 0.80222(4) 0.02201(19) Uani 1 1 d . . . . .
Cu2A Cu 0.52778(7) 0.17249(6) 0.69707(5) 0.0270(2) Uani 1 1 d . . . . .
Co1A Co 0.68261(7) 0.06949(7) 0.73185(6) 0.0282(2) Uani 1 1 d . . . . .
O1A O 0.8681(5) -0.0685(6) 0.7728(4) 0.062(2) Uani 1 1 d D . . . .
O2A O 0.7031(5) -0.1089(4) 0.7999(3) 0.0338(14) Uani 1 1 d . . . . .
O3A O 0.5904(3) -0.0469(3) 0.7332(2) 0.0192(10) Uani 1 1 d . . . . .
O4A O 0.6357(4) 0.0480(4) 0.6330(3) 0.0295(12) Uani 1 1 d . . . . .
O5A O 0.6881(5) 0.0773(5) 0.8390(4) 0.0430(17) Uani 1 1 d . . . . .
O6A O 0.5845(3) 0.1155(3) 0.7562(3) 0.0232(11) Uani 1 1 d . . . . .
O7A O 0.6383(4) 0.2421(4) 0.6660(3) 0.0283(12) Uani 1 1 d . . . . .
O8A O 0.7972(5) 0.3352(5) 0.6490(4) 0.0482(18) Uani 1 1 d D . . . .
O9A O 0.7637(5) 0.1839(5) 0.7197(4) 0.0474(18) Uani 1 1 d D . . . .
H9E H 0.803(4) 0.194(8) 0.694(4) 0.057 Uiso 1 1 d D U . . .
H9F H 0.724(4) 0.173(7) 0.693(4) 0.057 Uiso 1 1 d D U . . .
O10A O 0.7830(6) 0.0262(7) 0.7143(5) 0.061(2) Uani 1 1 d D . . . .
H10E H 0.786(8) -0.005(7) 0.743(5) 0.074 Uiso 1 1 d D U . . .
H10F H 0.828(4) 0.041(8) 0.695(5) 0.074 Uiso 1 1 d D U . . .
N1A N 0.5580(4) -0.2147(4) 0.8700(3) 0.0209(12) Uani 1 1 d . . . . .
N2A N 0.4555(4) -0.1577(3) 0.8035(3) 0.0190(11) Uani 1 1 d . . . . .
N3A N 0.4143(4) 0.1037(4) 0.7222(4) 0.0280(14) Uani 1 1 d . . . . .
N4A N 0.4639(5) 0.2264(4) 0.6411(4) 0.0332(16) Uani 1 1 d . . . . .
C1A C 0.9446(10) -0.0739(13) 0.6666(6) 0.093(4) Uani 1 1 d D . . . .
H1AA H 0.989717 -0.020483 0.659610 0.139 Uiso 1 1 calc R U . . .
H1AB H 0.888305 -0.071841 0.650119 0.139 Uiso 1 1 calc R U . . .
H1AC H 0.960174 -0.116785 0.642527 0.139 Uiso 1 1 calc R U . . .
C2A C 0.9379(11) -0.0930(13) 0.7381(7) 0.093(4) Uani 1 1 d D . . . .
H2AA H 0.994899 -0.064286 0.759558 0.111 Uiso 1 1 calc R U . . .
H2AB H 0.925684 -0.152919 0.743648 0.111 Uiso 1 1 calc R U . . .
C3A C 0.8381(7) -0.1195(7) 0.8290(5) 0.0432(16) Uani 1 1 d . . . . .
C4A C 0.8901(7) -0.1441(7) 0.8682(5) 0.0432(16) Uani 1 1 d . . . . .
H4A H 0.951094 -0.126211 0.859887 0.052 Uiso 1 1 calc R U . . .
C5A C 0.8564(8) -0.1966(7) 0.9223(6) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.894223 -0.214230 0.950225 0.057 Uiso 1 1 calc R U . . .
C6A C 0.7653(7) -0.2224(6) 0.9343(5) 0.040(2) Uani 1 1 d . . . . .
H6A H 0.740521 -0.258452 0.969867 0.048 Uiso 1 1 calc R U . . .
C7A C 0.7111(6) -0.1924(6) 0.8909(4) 0.0293(17) Uani 1 1 d . . . . .
C8A C 0.7522(6) -0.1398(6) 0.8397(5) 0.036(2) Uani 1 1 d . . . . .
C9A C 0.6186(6) -0.2298(5) 0.9050(4) 0.0275(17) Uani 1 1 d . . . . .
H9A H 0.601752 -0.266732 0.941228 0.033 Uiso 1 1 calc R U . . .
C10A C 0.4667(6) -0.2596(5) 0.8808(4) 0.0316(17) Uani 1 1 d . . . . .
H10A H 0.449371 -0.304308 0.846472 0.038 Uiso 1 1 calc R U . . .
C11A C 0.4463(7) -0.3017(5) 0.9473(5) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.467891 -0.261114 0.983692 0.042 Uiso 1 1 calc R U . . .
H11B H 0.474719 -0.344471 0.951343 0.042 Uiso 1 1 calc R U . . .
C12A C 0.3408(6) -0.3431(6) 0.9512(5) 0.038(2) Uani 1 1 d . . . . .
H12A H 0.321150 -0.388786 0.918583 0.046 Uiso 1 1 calc R U . . .
H12B H 0.324536 -0.366486 0.995972 0.046 Uiso 1 1 calc R U . . .
C13A C 0.2961(7) -0.2824(6) 0.9375(5) 0.042(2) Uani 1 1 d . . . . .
H13A H 0.313382 -0.238137 0.971497 0.051 Uiso 1 1 calc R U . . .
H13B H 0.232107 -0.309647 0.940280 0.051 Uiso 1 1 calc R U . . .
C14A C 0.3200(5) -0.2440(5) 0.8671(4) 0.0293(17) Uani 1 1 d . . . . .
H14A H 0.301839 -0.287830 0.832820 0.035 Uiso 1 1 calc R U . . .
H14B H 0.289104 -0.203954 0.858561 0.035 Uiso 1 1 calc R U . . .
C15A C 0.4178(5) -0.2013(4) 0.8642(4) 0.0257(14) Uani 1 1 d . . . . .
H15A H 0.432048 -0.158923 0.900373 0.031 Uiso 1 1 calc R U . . .
C16A C 0.4025(6) -0.1449(5) 0.7565(4) 0.0281(16) Uani 1 1 d . . . . .
H16A H 0.340897 -0.166666 0.761783 0.034 Uiso 1 1 calc R U . . .
C17A C 0.4385(5) -0.0982(5) 0.6981(4) 0.0222(15) Uani 1 1 d . . . . .
C18A C 0.3772(6) -0.1002(6) 0.6502(4) 0.0306(18) Uani 1 1 d . . . . .
H18A H 0.318869 -0.136277 0.654762 0.037 Uiso 1 1 calc R U . . .
C19A C 0.4008(6) -0.0486(5) 0.5939(4) 0.0284(17) Uani 1 1 d . . . . .
H19A H 0.357926 -0.046258 0.562370 0.034 Uiso 1 1 calc R U . . .
C20A C 0.4887(7) -0.0010(6) 0.5859(5) 0.035(2) Uani 1 1 d . . . . .
H20A H 0.505620 0.031552 0.547193 0.043 Uiso 1 1 calc R U . . .
C21A C 0.5519(5) -0.0003(5) 0.6334(4) 0.0232(15) Uani 1 1 d . . . . .
C22A C 0.5255(5) -0.0511(5) 0.6895(4) 0.0216(14) Uani 1 1 d . . . . .
C23A C 0.6706(11) 0.0900(10) 0.5716(7) 0.0673(18) Uani 1 1 d . . . . .
H23A H 0.728207 0.132232 0.580134 0.081 Uiso 1 1 calc R U . . .
H23B H 0.630661 0.117836 0.553652 0.081 Uiso 1 1 calc R U . . .
C24A C 0.6805(10) 0.0250(9) 0.5206(7) 0.0673(18) Uani 1 1 d . . . . .
H24A H 0.703959 0.052463 0.478986 0.101 Uiso 1 1 calc R U . . .
H24B H 0.720448 -0.002012 0.538593 0.101 Uiso 1 1 calc R U . . .
H24C H 0.623206 -0.016363 0.512194 0.101 Uiso 1 1 calc R U . . .
C25A C 0.8404(11) 0.1132(10) 0.8656(8) 0.077(4) Uani 1 1 d . . . . .
H25A H 0.850102 0.085821 0.825091 0.116 Uiso 1 1 calc R U . . .
H25B H 0.881676 0.109096 0.900073 0.116 Uiso 1 1 calc R U . . .
H25C H 0.849319 0.171324 0.856428 0.116 Uiso 1 1 calc R U . . .
C26A C 0.7464(7) 0.0713(7) 0.8897(5) 0.043(2) Uani 1 1 d . . . . .
H26A H 0.737047 0.012718 0.899825 0.052 Uiso 1 1 calc R U . . .
H26B H 0.735915 0.098713 0.930623 0.052 Uiso 1 1 calc R U . . .
C27A C 0.6042(6) 0.0587(5) 0.8593(4) 0.0301(18) Uani 1 1 d . . . . .
C28A C 0.5635(8) 0.0190(6) 0.9176(5) 0.042(2) Uani 1 1 d . . . . .
H28A H 0.599786 0.009480 0.951618 0.050 Uiso 1 1 calc R U . . .
C29A C 0.4735(8) -0.0072(7) 0.9285(5) 0.045(2) Uani 1 1 d . . . . .
H29A H 0.449730 -0.035889 0.967829 0.054 Uiso 1 1 calc R U . . .
C30A C 0.4221(8) 0.0082(6) 0.8835(6) 0.044(2) Uani 1 1 d . . . . .
H30A H 0.360799 -0.010367 0.890813 0.053 Uiso 1 1 calc R U . . .
C31A C 0.4557(6) 0.0529(5) 0.8229(5) 0.0314(18) Uani 1 1 d . . . . .
C32A C 0.5463(6) 0.0765(5) 0.8125(5) 0.0311(18) Uani 1 1 d . . . . .
C33A C 0.3913(6) 0.0628(6) 0.7744(5) 0.037(2) Uani 1 1 d . . . . .
H33A H 0.330775 0.037463 0.782902 0.044 Uiso 1 1 calc R U . . .
C34A C 0.3432(5) 0.1080(5) 0.6761(5) 0.0323(17) Uani 1 1 d . . . . .
H34A H 0.349403 0.077335 0.635207 0.039 Uiso 1 1 calc R U . . .
C35A C 0.2514(6) 0.0743(6) 0.6946(6) 0.040(2) Uani 1 1 d . . . . .
H35A H 0.241742 0.101451 0.735911 0.049 Uiso 1 1 calc R U . . .
H35B H 0.236655 0.014694 0.703556 0.049 Uiso 1 1 calc R U . . .
C36A C 0.1908(7) 0.0870(7) 0.6395(6) 0.050(3) Uani 1 1 d . . . . .
H36A H 0.196785 0.056262 0.599140 0.061 Uiso 1 1 calc R U . . .
H36B H 0.129260 0.065275 0.654170 0.061 Uiso 1 1 calc R U . . .
C37A C 0.2143(7) 0.1786(7) 0.6235(6) 0.051(3) Uani 1 1 d . . . . .
H37A H 0.175695 0.186085 0.587593 0.062 Uiso 1 1 calc R U . . .
H37B H 0.205233 0.208858 0.663167 0.062 Uiso 1 1 calc R U . . .
C38A C 0.3088(7) 0.2133(6) 0.6019(5) 0.039(2) Uani 1 1 d . . . . .
H38A H 0.323717 0.272950 0.593180 0.047 Uiso 1 1 calc R U . . .
H38B H 0.316816 0.185962 0.560216 0.047 Uiso 1 1 calc R U . . .
C39A C 0.3699(5) 0.1997(5) 0.6558(4) 0.0285(15) Uani 1 1 d . . . . .
H39A H 0.362670 0.231295 0.695849 0.034 Uiso 1 1 calc R U . . .
C40A C 0.4961(6) 0.2704(5) 0.5930(5) 0.0358(19) Uani 1 1 d . . . . .
H40A H 0.456048 0.281614 0.563017 0.043 Uiso 1 1 calc R U . . .
C41A C 0.5851(7) 0.3057(6) 0.5778(5) 0.038(2) Uani 1 1 d . . . . .
C42A C 0.6111(7) 0.3685(6) 0.5211(5) 0.037(2) Uani 1 1 d . . . . .
H42A H 0.568465 0.374474 0.490792 0.045 Uiso 1 1 calc R U . . .
C43A C 0.6907(8) 0.4120(7) 0.5158(7) 0.051(3) Uani 1 1 d . . . . .
H43A H 0.706352 0.452269 0.481816 0.061 Uiso 1 1 calc R U . . .
C44A C 0.7568(7) 0.4038(7) 0.5576(5) 0.041(2) Uani 1 1 d . . . . .
H44A H 0.815101 0.439818 0.552921 0.050 Uiso 1 1 calc R U . . .
C45A C 0.7371(8) 0.3435(8) 0.6055(6) 0.052(3) Uani 1 1 d . . . . .
C46A C 0.6512(6) 0.2950(6) 0.6172(4) 0.0329(18) Uani 1 1 d . . . . .
C47A C 0.8817(9) 0.3942(10) 0.6523(7) 0.0673(18) Uani 1 1 d D . . . .
H47A H 0.908390 0.386881 0.695112 0.081 Uiso 1 1 calc R U . . .
H47B H 0.874889 0.449456 0.653540 0.081 Uiso 1 1 calc R U . . .
C48A C 0.9444(7) 0.3944(8) 0.5992(6) 0.0673(18) Uani 1 1 d D . . . .
H48A H 0.999842 0.438259 0.607904 0.081 Uiso 1 1 calc R U . . .
H48B H 0.954262 0.341086 0.598165 0.081 Uiso 1 1 calc R U . . .
H48C H 0.920600 0.403963 0.556392 0.081 Uiso 1 1 calc R U . . .
Cu1B Cu 0.48045(6) 0.32285(6) 0.81598(5) 0.0254(2) Uani 1 1 d . . . . .
Cu2B Cu 0.42193(6) 0.62380(6) 0.72077(5) 0.0242(2) Uani 1 1 d . . . . .
Co1B Co 0.32371(8) 0.42502(7) 0.78747(6) 0.0289(2) Uani 1 1 d . . . . .
O1B O 0.2081(4) 0.1506(5) 0.8541(3) 0.0388(15) Uani 1 1 d . . . . .
O2B O 0.3699(4) 0.2534(4) 0.8433(3) 0.0273(12) Uani 1 1 d . . . . .
O3B O 0.4248(4) 0.3806(3) 0.7568(3) 0.0290(13) Uani 1 1 d . . . . .
O4B O 0.3223(4) 0.4225(4) 0.6766(3) 0.0352(14) Uani 1 1 d . . . . .
O5B O 0.3791(4) 0.4400(4) 0.8865(3) 0.0275(12) Uani 1 1 d . . . . .
O6B O 0.4179(4) 0.5430(4) 0.7882(3) 0.0261(12) Uani 1 1 d . . . . .
O7B O 0.2990(4) 0.6031(4) 0.7264(3) 0.0275(12) Uani 1 1 d . . . . .
O8B O 0.1406(5) 0.5808(5) 0.7635(4) 0.056(2) Uani 1 1 d D . . . .
O9B O 0.2313(5) 0.4763(5) 0.8127(4) 0.0393(15) Uani 1 1 d D . . . .
H9G H 0.228(6) 0.509(5) 0.785(4) 0.047 Uiso 1 1 d D U . . .
H9H H 0.191(5) 0.468(6) 0.838(4) 0.047 Uiso 1 1 d D U . . .
O10B O 0.2374(6) 0.3087(5) 0.7976(4) 0.0481(18) Uani 1 1 d D . . . .
H10G H 0.224(8) 0.287(6) 0.833(2) 0.058 Uiso 1 1 d D U . . .
H10H H 0.246(8) 0.276(5) 0.773(4) 0.058 Uiso 1 1 d D U . . .
N1B N 0.5495(5) 0.6705(4) 0.7261(3) 0.0239(13) Uani 1 1 d . . . . .
N2B N 0.4320(5) 0.6861(4) 0.6389(3) 0.0270(14) Uani 1 1 d . . . . .
N3B N 0.5455(4) 0.2890(4) 0.8863(3) 0.0263(13) Uani 1 1 d . . . . .
N4B N 0.5978(5) 0.3777(5) 0.7793(4) 0.0328(16) Uani 1 1 d . . . . .
C1B C 0.0632(8) 0.1176(8) 0.8119(8) 0.067(3) Uani 1 1 d . . . . .
H1BA H 0.091482 0.125284 0.768435 0.101 Uiso 1 1 calc R U . . .
H1BB H 0.055911 0.169440 0.826489 0.101 Uiso 1 1 calc R U . . .
H1BC H 0.005820 0.074835 0.808571 0.101 Uiso 1 1 calc R U . . .
C2B C 0.1197(10) 0.0915(12) 0.8620(9) 0.093(6) Uani 1 1 d . . . . .
H2BA H 0.098461 0.093806 0.907668 0.112 Uiso 1 1 calc R U . . .
H2BB H 0.119182 0.034689 0.852622 0.112 Uiso 1 1 calc R U . . .
C3B C 0.2659(5) 0.1403(5) 0.9001(4) 0.0245(15) Uani 1 1 d . . . . .
C4B C 0.2478(7) 0.0825(7) 0.9518(5) 0.040(2) Uani 1 1 d . . . . .
H4B H 0.190949 0.043593 0.956223 0.048 Uiso 1 1 calc R U . . .
C5B C 0.3154(7) 0.0825(6) 0.9976(5) 0.037(2) Uani 1 1 d . . . . .
H5B H 0.303253 0.043721 1.032603 0.044 Uiso 1 1 calc R U . . .
C6B C 0.3970(5) 0.1379(5) 0.9913(4) 0.0253(15) Uani 1 1 d . . . . .
H6B H 0.440670 0.138738 1.023173 0.030 Uiso 1 1 calc R U . . .
C7B C 0.4177(7) 0.1929(6) 0.9392(5) 0.035(2) Uani 1 1 d . . . . .
C8B C 0.3524(5) 0.1984(5) 0.8935(4) 0.0235(15) Uani 1 1 d . . . . .
C9B C 0.5101(6) 0.2425(5) 0.9341(4) 0.0314(17) Uani 1 1 d . . . . .
H9B H 0.547029 0.239519 0.970011 0.038 Uiso 1 1 calc R U . . .
C10B C 0.6387(5) 0.3344(5) 0.8849(4) 0.0290(16) Uani 1 1 d . . . . .
H10B H 0.648166 0.389317 0.906241 0.035 Uiso 1 1 calc R U . . .
C11B C 0.6969(7) 0.2940(6) 0.9200(5) 0.038(2) Uani 1 1 d . . . . .
H11C H 0.689368 0.239283 0.900110 0.045 Uiso 1 1 calc R U . . .
H11D H 0.681590 0.286435 0.967580 0.045 Uiso 1 1 calc R U . . .
C12B C 0.7923(6) 0.3508(7) 0.9123(6) 0.046(2) Uani 1 1 d . . . . .
H12C H 0.799407 0.403038 0.936182 0.055 Uiso 1 1 calc R U . . .
H12D H 0.831177 0.324322 0.934022 0.055 Uiso 1 1 calc R U . . .
C13B C 0.8208(7) 0.3698(8) 0.8453(7) 0.060(3) Uani 1 1 d . . . . .
H13C H 0.821815 0.318924 0.822459 0.072 Uiso 1 1 calc R U . . .
H13D H 0.881047 0.409375 0.845452 0.072 Uiso 1 1 calc R U . . .
C14B C 0.7599(6) 0.4071(7) 0.8069(5) 0.041(2) Uani 1 1 d . . . . .
H14C H 0.776541 0.413575 0.759590 0.049 Uiso 1 1 calc R U . . .
H14D H 0.765251 0.462034 0.825354 0.049 Uiso 1 1 calc R U . . .
C15B C 0.6642(6) 0.3486(6) 0.8136(5) 0.0347(18) Uani 1 1 d . . . . .
H15B H 0.660991 0.294242 0.793633 0.042 Uiso 1 1 calc R U . . .
C16B C 0.6154(6) 0.4247(5) 0.7276(5) 0.0328(19) Uani 1 1 d . . . . .
H16B H 0.674648 0.446206 0.714064 0.039 Uiso 1 1 calc R U . . .
C17B C 0.5511(6) 0.4465(5) 0.6893(4) 0.0299(18) Uani 1 1 d . . . . .
C18B C 0.5799(8) 0.4901(7) 0.6314(6) 0.044(2) Uani 1 1 d . . . . .
H18B H 0.640443 0.508271 0.621309 0.052 Uiso 1 1 calc R U . . .
C19B C 0.5223(8) 0.5074(7) 0.5884(5) 0.042(2) Uani 1 1 d . . . . .
H19B H 0.543703 0.534121 0.547853 0.050 Uiso 1 1 calc R U . . .
C20B C 0.4345(7) 0.4874(6) 0.6019(5) 0.036(2) Uani 1 1 d . . . . .
H20B H 0.395464 0.501602 0.572865 0.043 Uiso 1 1 calc R U . . .
C21B C 0.4084(6) 0.4478(5) 0.6568(4) 0.0322(18) Uani 1 1 d . . . . .
C22B C 0.4613(7) 0.4224(6) 0.7030(4) 0.0315(19) Uani 1 1 d . . . . .
C23B C 0.2524(9) 0.4301(8) 0.6319(6) 0.053(3) Uani 1 1 d . . . . .
H23C H 0.258425 0.489027 0.626884 0.063 Uiso 1 1 calc R U . . .
H23D H 0.258767 0.407878 0.587572 0.063 Uiso 1 1 calc R U . . .
C24B C 0.1679(8) 0.3865(9) 0.6576(8) 0.066(4) Uani 1 1 d . . . . .
H24D H 0.122922 0.392483 0.627323 0.079 Uiso 1 1 calc R U . . .
H24E H 0.161632 0.328068 0.661982 0.079 Uiso 1 1 calc R U . . .
H24F H 0.161291 0.409120 0.701247 0.079 Uiso 1 1 calc R U . . .
C25B C 0.3316(8) 0.4532(6) 0.9999(5) 0.041(2) Uani 1 1 d . . . . .
H25D H 0.389146 0.491683 1.012061 0.061 Uiso 1 1 calc R U . . .
H25E H 0.304810 0.420913 1.038775 0.061 Uiso 1 1 calc R U . . .
H25F H 0.294238 0.484166 0.983966 0.061 Uiso 1 1 calc R U . . .
C26B C 0.3415(6) 0.3967(6) 0.9463(4) 0.0317(17) Uani 1 1 d . . . . .
H26C H 0.379190 0.365611 0.962726 0.038 Uiso 1 1 calc R U . . .
H26D H 0.283426 0.356467 0.935635 0.038 Uiso 1 1 calc R U . . .
C27B C 0.4643(5) 0.4862(5) 0.8835(4) 0.0251(15) Uani 1 1 d . . . . .
C28B C 0.5275(6) 0.4823(5) 0.9273(4) 0.0271(16) Uani 1 1 d . . . . .
H28B H 0.512135 0.448201 0.965254 0.033 Uiso 1 1 calc R U . . .
C29B C 0.6185(5) 0.5306(5) 0.9156(4) 0.0241(15) Uani 1 1 d . . . . .
H29B H 0.663832 0.525972 0.943818 0.029 Uiso 1 1 calc R U . . .
C30B C 0.6364(5) 0.5825(5) 0.8631(4) 0.0246(16) Uani 1 1 d . . . . .
H30B H 0.695504 0.614401 0.854848 0.030 Uiso 1 1 calc R U . . .
C31B C 0.5693(6) 0.5913(5) 0.8192(4) 0.0249(16) Uani 1 1 d . . . . .
C32B C 0.4819(6) 0.5425(5) 0.8276(4) 0.0234(15) Uani 1 1 d . . . . .
C33B C 0.5969(6) 0.6499(5) 0.7676(4) 0.0252(15) Uani 1 1 d . . . . .
H33B H 0.658073 0.676685 0.763964 0.030 Uiso 1 1 calc R U . . .
C34B C 0.5826(5) 0.7345(5) 0.6756(4) 0.0297(16) Uani 1 1 d . . . . .
H34B H 0.576728 0.786570 0.694121 0.036 Uiso 1 1 calc R U . . .
C35B C 0.6780(6) 0.7526(6) 0.6581(4) 0.0349(19) Uani 1 1 d . . . . .
H35C H 0.687453 0.701931 0.641464 0.042 Uiso 1 1 calc R U . . .
H35D H 0.714952 0.771827 0.698044 0.042 Uiso 1 1 calc R U . . .
C36B C 0.7034(6) 0.8207(6) 0.6035(5) 0.045(2) Uani 1 1 d . . . . .
H36C H 0.702816 0.873439 0.623065 0.054 Uiso 1 1 calc R U . . .
H36D H 0.763705 0.828268 0.588560 0.054 Uiso 1 1 calc R U . . .
C37B C 0.6430(6) 0.8000(6) 0.5447(5) 0.040(2) Uani 1 1 d . . . . .
H37C H 0.657586 0.847757 0.514452 0.048 Uiso 1 1 calc R U . . .
H37D H 0.651266 0.753009 0.520239 0.048 Uiso 1 1 calc R U . . .
C38B C 0.5517(6) 0.7787(6) 0.5650(5) 0.0344(19) Uani 1 1 d . . . . .
H38C H 0.513940 0.761867 0.525229 0.041 Uiso 1 1 calc R U . . .
H38D H 0.542315 0.828537 0.583707 0.041 Uiso 1 1 calc R U . . .
C39B C 0.5240(5) 0.7118(5) 0.6147(4) 0.0266(15) Uani 1 1 d . . . . .
H39B H 0.533098 0.662084 0.594368 0.032 Uiso 1 1 calc R U . . .
C40B C 0.3712(6) 0.7047(5) 0.6094(4) 0.0297(17) Uani 1 1 d . . . . .
H40B H 0.387074 0.737384 0.570705 0.036 Uiso 1 1 calc R U . . .
C41B C 0.2803(6) 0.6811(6) 0.6291(5) 0.0326(19) Uani 1 1 d . . . . .
C42B C 0.2228(6) 0.7065(6) 0.5904(5) 0.0337(19) Uani 1 1 d . . . . .
H42B H 0.245294 0.738783 0.552327 0.040 Uiso 1 1 calc R U . . .
C43B C 0.1370(7) 0.6881(6) 0.6036(6) 0.041(2) Uani 1 1 d . . . . .
H43B H 0.099791 0.705230 0.574737 0.050 Uiso 1 1 calc R U . . .
C44B C 0.1039(7) 0.6426(7) 0.6615(7) 0.050(3) Uani 1 1 d . . . . .
H44B H 0.043364 0.626872 0.671359 0.060 Uiso 1 1 calc R U . . .
C45B C 0.1634(7) 0.6203(7) 0.7056(6) 0.046(2) Uani 1 1 d . . . . .
C46B C 0.2571(6) 0.6338(5) 0.6856(4) 0.0281(16) Uani 1 1 d . . . . .
C47B C 0.0658(11) 0.5921(11) 0.8022(7) 0.084(3) Uani 1 1 d D . . . .
H47C H 0.010265 0.565029 0.778235 0.101 Uiso 1 1 calc R U . . .
H47D H 0.073633 0.651525 0.806112 0.101 Uiso 1 1 calc R U . . .
C48B C 0.0615(11) 0.5554(11) 0.8708(6) 0.084(3) Uani 1 1 d D . . . .
H48D H 0.057296 0.497307 0.866966 0.126 Uiso 1 1 calc R U . . .
H48E H 0.009975 0.559560 0.893968 0.126 Uiso 1 1 calc R U . . .
H48F H 0.114290 0.585458 0.895943 0.126 Uiso 1 1 calc R U . . .
Cu1C Cu 0.00122(5) 0.65557(5) 0.30524(4) 0.01764(17) Uani 1 1 d . . . . .
Cu2C Cu 0.02656(6) 0.34651(5) 0.21985(4) 0.02031(18) Uani 1 1 d . . . . .
Co1C Co 0.15263(7) 0.54782(7) 0.27472(5) 0.0236(2) Uani 1 1 d . . . . .
O1C O 0.2801(3) 0.8079(3) 0.3543(3) 0.0253(11) Uani 1 1 d . . . . .
O2C O 0.1144(3) 0.7211(3) 0.3352(3) 0.0204(10) Uani 1 1 d . . . . .
O3C O 0.0549(4) 0.5949(3) 0.2461(3) 0.0206(10) Uani 1 1 d . . . . .
O4C O 0.1529(3) 0.5444(3) 0.1675(3) 0.0196(10) Uani 1 1 d . . . . .
O5C O 0.1218(4) 0.5456(4) 0.3769(3) 0.0321(13) Uani 1 1 d . . . . .
O6C O 0.0523(3) 0.4340(3) 0.2854(3) 0.0180(10) Uani 1 1 d . . . . .
O7C O 0.1458(4) 0.3586(3) 0.2166(3) 0.0278(12) Uani 1 1 d . . . . .
O8C O 0.3140(4) 0.3825(4) 0.2373(3) 0.0359(14) Uani 1 1 d . . . . .
O9C O 0.2426(5) 0.6609(4) 0.2805(3) 0.0346(14) Uani 1 1 d D . . . .
H9I H 0.232(5) 0.663(7) 0.3191(14) 0.042 Uiso 1 1 d D U . . .
H9J H 0.2948(12) 0.677(6) 0.276(4) 0.042 Uiso 1 1 d D U . . .
O10C O 0.2464(6) 0.4919(5) 0.2950(5) 0.055(2) Uani 1 1 d D . . . .
H10I H 0.255(9) 0.495(7) 0.3342(12) 0.066 Uiso 1 1 d D U . . .
H10J H 0.256(8) 0.451(5) 0.282(5) 0.066 Uiso 1 1 d D U . . .
N1C N -0.0599(4) 0.6954(4) 0.3734(3) 0.0212(12) Uani 1 1 d . . . . .
N2C N -0.1171(4) 0.6072(4) 0.2663(3) 0.0256(13) Uani 1 1 d . . . . .
N3C N -0.0987(4) 0.3153(4) 0.2344(3) 0.0236(13) Uani 1 1 d . . . . .
N4C N -0.0053(5) 0.2772(4) 0.1419(3) 0.0236(13) Uani 1 1 d . . . . .
C1C C 0.4233(7) 0.8345(8) 0.4149(6) 0.050(3) Uani 1 1 d . . . . .
H1CA H 0.433394 0.783131 0.402673 0.074 Uiso 1 1 calc R U . . .
H1CB H 0.390624 0.826805 0.456535 0.074 Uiso 1 1 calc R U . . .
H1CC H 0.479556 0.878354 0.420733 0.074 Uiso 1 1 calc R U . . .
C2C C 0.3698(5) 0.8589(5) 0.3591(4) 0.0285(16) Uani 1 1 d . . . . .
H2CA H 0.372034 0.916504 0.366734 0.034 Uiso 1 1 calc R U . . .
H2CB H 0.398380 0.856967 0.316088 0.034 Uiso 1 1 calc R U . . .
C3C C 0.2220(6) 0.8208(5) 0.3990(4) 0.0276(16) Uani 1 1 d . . . . .
C4C C 0.2451(5) 0.8733(5) 0.4522(4) 0.0246(15) Uani 1 1 d . . . . .
H4C H 0.304931 0.904362 0.458862 0.030 Uiso 1 1 calc R U . . .
C5C C 0.1849(6) 0.8826(5) 0.4960(4) 0.0278(17) Uani 1 1 d . . . . .
H5C H 0.202491 0.921641 0.531117 0.033 Uiso 1 1 calc R U . . .
C6C C 0.0959(5) 0.8336(4) 0.4888(4) 0.0204(14) Uani 1 1 d . . . . .
H6C H 0.053707 0.835366 0.520836 0.024 Uiso 1 1 calc R U . . .
C7C C 0.0723(4) 0.7817(4) 0.4318(3) 0.0165(12) Uani 1 1 d . . . . .
C8C C 0.1319(4) 0.7704(4) 0.3863(3) 0.0155(12) Uani 1 1 d . . . . .
C9C C -0.0216(4) 0.7427(4) 0.4221(4) 0.0181(13) Uani 1 1 d . . . . .
H9C H -0.058387 0.753278 0.455091 0.022 Uiso 1 1 calc R U . . .
C10C C -0.1549(5) 0.6564(5) 0.3690(4) 0.0237(14) Uani 1 1 d . . . . .
H10C H -0.170807 0.602454 0.392509 0.028 Uiso 1 1 calc R U . . .
C11C C -0.2084(5) 0.7079(5) 0.4000(4) 0.0285(12) Uani 1 1 d . . . . .
H11E H -0.191122 0.721642 0.446862 0.034 Uiso 1 1 calc R U . . .
H11F H -0.198541 0.759812 0.375216 0.034 Uiso 1 1 calc R U . . .
C12C C -0.3050(5) 0.6534(5) 0.3950(4) 0.0285(12) Uani 1 1 d . . . . .
H12E H -0.314325 0.603761 0.422596 0.034 Uiso 1 1 calc R U . . .
H12F H -0.342303 0.684187 0.412778 0.034 Uiso 1 1 calc R U . . .
C13C C -0.3320(6) 0.6275(6) 0.3246(4) 0.0351(18) Uani 1 1 d . . . . .
H13E H -0.329899 0.676702 0.298356 0.042 Uiso 1 1 calc R U . . .
H13F H -0.393065 0.589699 0.324071 0.042 Uiso 1 1 calc R U . . .
C14C C -0.2733(5) 0.5847(4) 0.2923(4) 0.0206(13) Uani 1 1 d . . . . .
H14E H -0.281068 0.531391 0.314357 0.025 Uiso 1 1 calc R U . . .
H14F H -0.289194 0.573627 0.244876 0.025 Uiso 1 1 calc R U . . .
C15C C -0.1785(4) 0.6400(4) 0.2986(3) 0.0184(12) Uani 1 1 d . . . . .
H15C H -0.173458 0.693720 0.277267 0.022 Uiso 1 1 calc R U . . .
C16C C -0.1355(5) 0.5593(5) 0.2159(4) 0.0235(15) Uani 1 1 d . . . . .
H16C H -0.195241 0.540054 0.202778 0.028 Uiso 1 1 calc R U . . .
C17C C -0.0779(6) 0.5309(5) 0.1768(4) 0.0251(15) Uani 1 1 d . . . . .
C18C C -0.1098(5) 0.4849(5) 0.1190(4) 0.0228(14) Uani 1 1 d . . . . .
H18C H -0.170396 0.469842 0.108900 0.027 Uiso 1 1 calc R U . . .
C19C C -0.0563(6) 0.4606(5) 0.0763(4) 0.0295(17) Uani 1 1 d . . . . .
H19C H -0.079974 0.429811 0.037389 0.035 Uiso 1 1 calc R U . . .
C20C C 0.0313(5) 0.4813(5) 0.0902(4) 0.0240(15) Uani 1 1 d . . . . .
H20C H 0.068376 0.465354 0.060560 0.029 Uiso 1 1 calc R U . . .
C21C C 0.0655(5) 0.5246(5) 0.1465(4) 0.0242(15) Uani 1 1 d . . . . .
C22C C 0.0150(5) 0.5540(5) 0.1913(4) 0.0242(15) Uani 1 1 d . . . . .
C23C C 0.2141(6) 0.5311(5) 0.1195(5) 0.0321(18) Uani 1 1 d . . . . .
H23E H 0.202347 0.549206 0.074882 0.039 Uiso 1 1 calc R U . . .
H23F H 0.208139 0.471932 0.117034 0.039 Uiso 1 1 calc R U . . .
C24C C 0.3030(6) 0.5799(6) 0.1420(5) 0.037(2) Uani 1 1 d . . . . .
H24G H 0.342018 0.547080 0.137057 0.056 Uiso 1 1 calc R U . . .
H24H H 0.301287 0.595236 0.188756 0.056 Uiso 1 1 calc R U . . .
H24I H 0.324694 0.629897 0.115230 0.056 Uiso 1 1 calc R U . . .
C25C C 0.1715(7) 0.5320(6) 0.4910(5) 0.038(2) Uani 1 1 d . . . . .
H25G H 0.115728 0.512896 0.514575 0.056 Uiso 1 1 calc R U . . .
H25H H 0.218164 0.561283 0.522034 0.056 Uiso 1 1 calc R U . . .
H25I H 0.184332 0.484588 0.472120 0.056 Uiso 1 1 calc R U . . .
C26C C 0.1657(5) 0.5891(5) 0.4362(4) 0.0263(16) Uani 1 1 d . . . . .
H26E H 0.133699 0.625563 0.452525 0.032 Uiso 1 1 calc R U . . .
H26F H 0.225451 0.624311 0.424355 0.032 Uiso 1 1 calc R U . . .
C27C C 0.0282(5) 0.5033(4) 0.3811(4) 0.0190(13) Uani 1 1 d . . . . .
C28C C -0.0209(6) 0.5244(6) 0.4259(4) 0.0336(19) Uani 1 1 d . . . . .
H28C H 0.004423 0.565002 0.458891 0.040 Uiso 1 1 calc R U . . .
C29C C -0.1132(6) 0.4836(5) 0.4225(4) 0.0298(17) Uani 1 1 d . . . . .
H29C H -0.151154 0.495948 0.453510 0.036 Uiso 1 1 calc R U . . .
C30C C -0.1451(5) 0.4267(5) 0.3738(4) 0.0286(17) Uani 1 1 d . . . . .
H30C H -0.206530 0.399654 0.372298 0.034 Uiso 1 1 calc R U . . .
C31C C -0.0957(5) 0.4053(5) 0.3268(4) 0.0232(15) Uani 1 1 d . . . . .
C32C C -0.0062(5) 0.4449(4) 0.3295(3) 0.0176(13) Uani 1 1 d . . . . .
C33C C -0.1362(6) 0.3439(5) 0.2782(4) 0.0286(16) Uani 1 1 d . . . . .
H33C H -0.198223 0.322302 0.278972 0.034 Uiso 1 1 calc R U . . .
C34C C -0.1461(5) 0.2470(5) 0.1879(4) 0.0281(15) Uani 1 1 d . . . . .
H34C H -0.144934 0.194165 0.207875 0.034 Uiso 1 1 calc R U . . .
C35C C -0.2482(7) 0.2400(6) 0.1774(5) 0.044(2) Uani 1 1 d . . . . .
H35E H -0.279597 0.229262 0.220171 0.052 Uiso 1 1 calc R U . . .
H35F H -0.252622 0.291689 0.158669 0.052 Uiso 1 1 calc R U . . .
C36C C -0.2871(6) 0.1675(6) 0.1288(5) 0.041(2) Uani 1 1 d . . . . .
H36E H -0.291092 0.115436 0.151498 0.049 Uiso 1 1 calc R U . . .
H36F H -0.347090 0.165184 0.116458 0.049 Uiso 1 1 calc R U . . .
C37C C -0.2330(7) 0.1739(6) 0.0649(5) 0.043(2) Uani 1 1 d . . . . .
H37E H -0.259691 0.124229 0.037197 0.051 Uiso 1 1 calc R U . . .
H37F H -0.234622 0.222406 0.039320 0.051 Uiso 1 1 calc R U . . .
C38C C -0.1394(7) 0.1817(6) 0.0799(5) 0.041(2) Uani 1 1 d . . . . .
H38E H -0.106491 0.187210 0.037972 0.049 Uiso 1 1 calc R U . . .
H38F H -0.137135 0.131525 0.102697 0.049 Uiso 1 1 calc R U . . .
C39C C -0.0964(5) 0.2590(5) 0.1251(4) 0.0301(16) Uani 1 1 d . . . . .
H39C H -0.103148 0.308194 0.102328 0.036 Uiso 1 1 calc R U . . .
C40C C 0.0489(7) 0.2565(5) 0.1052(4) 0.0324(19) Uani 1 1 d . . . . .
H40C H 0.025834 0.226554 0.065801 0.039 Uiso 1 1 calc R U . . .
C41C C 0.1434(7) 0.2744(6) 0.1176(5) 0.0336(19) Uani 1 1 d . . . . .
C42C C 0.1891(8) 0.2457(7) 0.0719(6) 0.048(3) Uani 1 1 d . . . . .
H42C H 0.161093 0.216733 0.033369 0.057 Uiso 1 1 calc R U . . .
C43C C 0.2800(8) 0.2605(7) 0.0838(6) 0.047(3) Uani 1 1 d . . . . .
H43C H 0.311934 0.237763 0.054517 0.056 Uiso 1 1 calc R U . . .
C44C C 0.3213(7) 0.3067(6) 0.1364(6) 0.043(2) Uani 1 1 d . . . . .
H44C H 0.382336 0.317936 0.142281 0.052 Uiso 1 1 calc R U . . .
C45C C 0.2764(7) 0.3373(6) 0.1808(5) 0.038(2) Uani 1 1 d . . . . .
C46C C 0.1817(6) 0.3234(5) 0.1703(5) 0.0318(18) Uani 1 1 d . . . . .
C47C C 0.4026(6) 0.3975(7) 0.2563(6) 0.048(2) Uani 1 1 d . . . . .
H47E H 0.418687 0.347799 0.246451 0.058 Uiso 1 1 calc R U . . .
H47F H 0.408454 0.407397 0.304734 0.058 Uiso 1 1 calc R U . . .
C48C C 0.4620(8) 0.4665(7) 0.2230(7) 0.057(3) Uani 1 1 d . . . . .
H48G H 0.475313 0.449232 0.179063 0.085 Uiso 1 1 calc R U . . .
H48H H 0.516076 0.487713 0.249025 0.085 Uiso 1 1 calc R U . . .
H48I H 0.435324 0.509827 0.218128 0.085 Uiso 1 1 calc R U . . .
Cu1D Cu 0.96526(6) 1.13560(5) 0.30570(4) 0.01771(17) Uani 1 1 d . . . . .
Cu2D Cu 0.99458(6) 0.82653(5) 0.20171(4) 0.01885(17) Uani 1 1 d . . . . .
Co1D Co 0.84602(6) 0.93720(6) 0.23681(5) 0.01954(19) Uani 1 1 d . . . . .
O1D O 0.6746(4) 1.0829(4) 0.3043(3) 0.0279(12) Uani 1 1 d . . . . .
O2D O 0.8433(3) 1.1169(3) 0.3131(3) 0.0194(10) Uani 1 1 d D . . . .
O3D O 0.9426(3) 1.0520(3) 0.2362(2) 0.0184(10) Uani 1 1 d . . . . .
O4D O 0.8863(3) 0.9559(3) 0.1344(2) 0.0176(9) Uani 1 1 d . . . . .
O5D O 0.7189(4) 0.6830(3) 0.1433(3) 0.0258(11) Uani 1 1 d . . . . .
O6D O 0.8821(3) 0.7667(3) 0.1668(2) 0.0171(9) Uani 1 1 d . . . . .
O7D O 0.9414(3) 0.8859(3) 0.2621(3) 0.0191(10) Uani 1 1 d . . . . .
O8D O 0.8433(4) 0.9268(3) 0.3450(3) 0.0248(11) Uani 1 1 d . . . . .
O9D O 0.7567(4) 0.8251(4) 0.2224(3) 0.0334(14) Uani 1 1 d D . . . .
H9K H 0.778(6) 0.791(5) 0.212(4) 0.040 Uiso 1 1 d D U . . .
H9L H 0.725(6) 0.830(6) 0.193(3) 0.040 Uiso 1 1 d D U . . .
O10D O 0.7553(4) 0.9893(3) 0.2269(3) 0.0246(11) Uani 1 1 d D . . . .
H10L H 0.709(3) 0.983(5) 0.212(4) 0.030 Uiso 1 1 d D U . . .
H10K H 0.769(3) 1.026(4) 0.254(3) 0.030 Uiso 1 1 d D U . . .
N1D N 0.9979(4) 1.2257(4) 0.3717(3) 0.0217(13) Uani 1 1 d . . . . .
N2D N 1.0909(4) 1.1552(4) 0.3017(3) 0.0189(11) Uani 1 1 d . . . . .
N3D N 1.0536(4) 0.7675(4) 0.1471(3) 0.0194(11) Uani 1 1 d . . . . .
N4D N 1.1127(4) 0.8898(4) 0.2314(3) 0.0218(12) Uani 1 1 d . . . . .
C1D C 0.5478(6) 0.9986(7) 0.2463(5) 0.044(2) Uani 1 1 d . . . . .
H1DA H 0.571938 1.023684 0.204104 0.066 Uiso 1 1 calc R U . . .
H1DB H 0.483824 0.981573 0.244414 0.066 Uiso 1 1 calc R U . . .
H1DC H 0.565944 0.950365 0.254524 0.066 Uiso 1 1 calc R U . . .
C2D C 0.5819(5) 1.0623(6) 0.3034(5) 0.0361(19) Uani 1 1 d . . . . .
H2DA H 0.565216 1.111971 0.295341 0.043 Uiso 1 1 calc R U . . .
H2DB H 0.557104 1.038172 0.346370 0.043 Uiso 1 1 calc R U . . .
C3D C 0.7154(6) 1.1381(5) 0.3526(4) 0.0287(17) Uani 1 1 d . . . . .
C4D C 0.6718(6) 1.1745(6) 0.3979(5) 0.0338(18) Uani 1 1 d . . . . .
H4D H 0.610409 1.163363 0.394706 0.041 Uiso 1 1 calc R U . . .
C5D C 0.7194(6) 1.2256(6) 0.4457(5) 0.0326(18) Uani 1 1 d . . . . .
H5D H 0.690247 1.248542 0.477187 0.039 Uiso 1 1 calc R U . . .
C6D C 0.8058(7) 1.2447(6) 0.4499(5) 0.035(2) Uani 1 1 d . . . . .
H6D H 0.836830 1.282341 0.483137 0.042 Uiso 1 1 calc R U . . .
C7D C 0.8533(5) 1.2098(5) 0.4054(4) 0.0234(15) Uani 1 1 d . . . . .
C8D C 0.8056(5) 1.1550(5) 0.3554(4) 0.0206(14) Uani 1 1 d . . . . .
C9D C 0.9443(5) 1.2428(5) 0.4100(4) 0.0247(15) Uani 1 1 d . . . . .
H9D H 0.967932 1.281186 0.444765 0.030 Uiso 1 1 calc R U . . .
C10D C 1.0955(5) 1.2669(4) 0.3769(4) 0.0238(14) Uani 1 1 d . . . . .
H10D H 1.113635 1.308973 0.340998 0.029 Uiso 1 1 calc R U . . .
C11D C 1.1270(5) 1.3089(6) 0.4412(4) 0.0285(17) Uani 1 1 d . . . . .
H11G H 1.108930 1.269186 0.478073 0.034 Uiso 1 1 calc R U . . .
H11H H 1.102048 1.353642 0.448619 0.034 Uiso 1 1 calc R U . . .
C12D C 1.2280(6) 1.3445(6) 0.4379(5) 0.040(2) Uani 1 1 d . . . . .
H12G H 1.245030 1.384986 0.401432 0.048 Uiso 1 1 calc R U . . .
H12H H 1.250875 1.373720 0.479933 0.048 Uiso 1 1 calc R U . . .
C13D C 1.2689(6) 1.2764(5) 0.4263(5) 0.039(2) Uani 1 1 d . . . . .
H13G H 1.253367 1.236236 0.462992 0.047 Uiso 1 1 calc R U . . .
H13H H 1.333368 1.300675 0.424756 0.047 Uiso 1 1 calc R U . . .
C14D C 1.2338(5) 1.2327(5) 0.3597(4) 0.0291(16) Uani 1 1 d . . . . .
H14G H 1.252007 1.272522 0.322874 0.035 Uiso 1 1 calc R U . . .
H14H H 1.258599 1.187914 0.351772 0.035 Uiso 1 1 calc R U . . .
C15D C 1.1357(5) 1.1976(5) 0.3613(4) 0.0255(14) Uani 1 1 d . . . . .
H15D H 1.119733 1.157265 0.398601 0.031 Uiso 1 1 calc R U . . .
C16D C 1.1346(5) 1.1358(5) 0.2550(4) 0.0232(15) Uani 1 1 d . . . . .
H16D H 1.196456 1.153614 0.258743 0.028 Uiso 1 1 calc R U . . .
C17D C 1.0944(5) 1.0882(5) 0.1970(4) 0.0189(13) Uani 1 1 d . . . . .
C18D C 1.1509(5) 1.0762(5) 0.1493(4) 0.0285(17) Uani 1 1 d . . . . .
H18D H 1.212280 1.101411 0.154033 0.034 Uiso 1 1 calc R U . . .
C19D C 1.1160(6) 1.0267(5) 0.0946(4) 0.0272(16) Uani 1 1 d . . . . .
H19D H 1.154536 1.023023 0.060222 0.033 Uiso 1 1 calc R U . . .
C20D C 1.0295(6) 0.9830(5) 0.0878(4) 0.0261(16) Uani 1 1 d . . . . .
H20D H 1.008246 0.944897 0.052432 0.031 Uiso 1 1 calc R U . . .
C21D C 0.9738(5) 0.9971(5) 0.1351(3) 0.0192(13) Uani 1 1 d . . . . .
C22D C 1.0009(5) 1.0487(5) 0.1919(4) 0.0199(14) Uani 1 1 d . . . . .
C23D C 0.8442(6) 0.9119(5) 0.0737(4) 0.0315(18) Uani 1 1 d . . . . .
H23G H 0.784286 0.875721 0.084133 0.038 Uiso 1 1 calc R U . . .
H23H H 0.877637 0.876741 0.057353 0.038 Uiso 1 1 calc R U . . .
C24D C 0.8400(7) 0.9709(6) 0.0209(5) 0.038(2) Uani 1 1 d . . . . .
H24J H 0.812668 0.940263 -0.018985 0.056 Uiso 1 1 calc R U . . .
H24K H 0.899246 1.006640 0.010475 0.056 Uiso 1 1 calc R U . . .
H24L H 0.805325 1.004521 0.036512 0.056 Uiso 1 1 calc R U . . .
C25D C 0.5784(7) 0.6487(7) 0.0823(5) 0.043(2) Uani 1 1 d . . . . .
H25J H 0.596783 0.630067 0.040593 0.064 Uiso 1 1 calc R U . . .
H25K H 0.589458 0.708248 0.080507 0.064 Uiso 1 1 calc R U . . .
H25L H 0.515850 0.620258 0.088845 0.064 Uiso 1 1 calc R U . . .
C26D C 0.6290(5) 0.6296(5) 0.1388(4) 0.0292(17) Uani 1 1 d . . . . .
H26G H 0.599243 0.633788 0.180823 0.035 Uiso 1 1 calc R U . . .
H26H H 0.628250 0.571998 0.134169 0.035 Uiso 1 1 calc R U . . .
C27D C 0.7766(5) 0.6671(5) 0.1025(4) 0.0206(14) Uani 1 1 d . . . . .
C28D C 0.7568(6) 0.6093(6) 0.0517(4) 0.0305(17) Uani 1 1 d . . . . .
H28D H 0.698021 0.575102 0.045214 0.037 Uiso 1 1 calc R U . . .
C29D C 0.8224(5) 0.6003(5) 0.0093(4) 0.0230(15) Uani 1 1 d . . . . .
H29D H 0.807038 0.566310 -0.029171 0.028 Uiso 1 1 calc R U . . .
C30D C 0.9042(7) 0.6392(5) 0.0236(4) 0.0334(19) Uani 1 1 d . . . . .
H30D H 0.947020 0.628512 -0.003690 0.040 Uiso 1 1 calc R U . . .
C31D C 0.9348(5) 0.6972(4) 0.0776(4) 0.0200(13) Uani 1 1 d . . . . .
C32D C 0.8682(5) 0.7133(5) 0.1156(4) 0.0217(14) Uani 1 1 d . . . . .
C33D C 1.0236(5) 0.7236(5) 0.0960(4) 0.0253(15) Uani 1 1 d . . . . .
H33D H 1.063292 0.707822 0.068796 0.030 Uiso 1 1 calc R U . . .
C34D C 1.1459(4) 0.7878(4) 0.1662(4) 0.0227(13) Uani 1 1 d . . . . .
H34D H 1.150361 0.756711 0.207112 0.027 Uiso 1 1 calc R U . . .
C35D C 1.2068(6) 0.7724(6) 0.1122(5) 0.0362(19) Uani 1 1 d . . . . .
H35G H 1.188618 0.712723 0.101889 0.043 Uiso 1 1 calc R U . . .
H35H H 1.200804 0.801544 0.071166 0.043 Uiso 1 1 calc R U . . .
C36D C 1.3016(6) 0.8016(6) 0.1342(5) 0.0347(18) Uani 1 1 d . . . . .
H36G H 1.338305 0.790708 0.098613 0.042 Uiso 1 1 calc R U . . .
H36H H 1.308425 0.770759 0.174078 0.042 Uiso 1 1 calc R U . . .
C37D C 1.3326(6) 0.8963(6) 0.1505(5) 0.0389(19) Uani 1 1 d . . . . .
H37G H 1.394085 0.914051 0.166068 0.047 Uiso 1 1 calc R U . . .
H37H H 1.329889 0.927282 0.109760 0.047 Uiso 1 1 calc R U . . .
C38D C 1.2752(6) 0.9160(6) 0.2042(5) 0.0347(19) Uani 1 1 d . . . . .
H38G H 1.292718 0.976318 0.210979 0.042 Uiso 1 1 calc R U . . .
H38H H 1.283314 0.890588 0.246641 0.042 Uiso 1 1 calc R U . . .
C39D C 1.1768(4) 0.8818(4) 0.1823(3) 0.0207(13) Uani 1 1 d . . . . .
H39D H 1.169691 0.911488 0.141277 0.025 Uiso 1 1 calc R U . . .
C40D C 1.1350(5) 0.9332(5) 0.2841(4) 0.0229(14) Uani 1 1 d . . . . .
H40D H 1.195508 0.957187 0.293903 0.027 Uiso 1 1 calc R U . . .
C41D C 1.0713(5) 0.9483(4) 0.3310(4) 0.0189(13) Uani 1 1 d . . . . .
C42D C 1.1067(5) 0.9866(5) 0.3904(4) 0.0276(16) Uani 1 1 d . . . . .
H42D H 1.167385 0.999306 0.399028 0.033 Uiso 1 1 calc R U . . .
C43D C 1.0546(6) 1.0060(5) 0.4367(4) 0.0279(16) Uani 1 1 d . . . . .
H43D H 1.079091 1.031561 0.477362 0.033 Uiso 1 1 calc R U . . .
C44D C 0.9627(6) 0.9877(5) 0.4235(4) 0.0266(16) Uani 1 1 d . . . . .
H44D H 0.926088 1.003254 0.453829 0.032 Uiso 1 1 calc R U . . .
C45D C 0.9292(5) 0.9461(4) 0.3641(4) 0.0193(13) Uani 1 1 d . . . . .
C46D C 0.9835(5) 0.9248(5) 0.3180(4) 0.0213(14) Uani 1 1 d . . . . .
C47D C 0.7786(5) 0.9349(5) 0.3942(4) 0.0240(15) Uani 1 1 d . . . . .
H47G H 0.785900 0.993892 0.401244 0.029 Uiso 1 1 calc R U . . .
H47H H 0.788588 0.911652 0.437165 0.029 Uiso 1 1 calc R U . . .
C48D C 0.6883(6) 0.8907(6) 0.3702(5) 0.038(2) Uani 1 1 d . . . . .
H48J H 0.678305 0.914257 0.327953 0.057 Uiso 1 1 calc R U . . .
H48K H 0.646120 0.896522 0.402995 0.057 Uiso 1 1 calc R U . . .
H48L H 0.680917 0.832222 0.363927 0.057 Uiso 1 1 calc R U . . .
Cl1 Cl 0.59677(18) 0.89340(19) 0.08737(14) 0.0555(6) Uani 1 1 d D . . . .
O1 O 0.6120(5) 0.8406(4) 0.1458(3) 0.0555(6) Uani 1 1 d D . . . .
O2 O 0.6322(5) 0.8653(5) 0.0273(3) 0.0555(6) Uani 1 1 d D . . . .
O3 O 0.5040(4) 0.8802(5) 0.0839(4) 0.0555(6) Uani 1 1 d D . . . .
O4 O 0.6516(4) 0.9793(4) 0.1031(4) 0.0555(6) Uani 1 1 d D . . . .
Cl2 Cl 0.39131(18) 0.09714(17) 0.42460(14) 0.0468(5) Uani 1 1 d D . . . .
O5 O 0.3467(5) 0.0678(4) 0.3575(3) 0.0468(5) Uani 1 1 d D . . . .
O6 O 0.3196(4) 0.0863(4) 0.4714(3) 0.0468(5) Uani 1 1 d D . . . .
O7 O 0.4446(4) 0.0439(4) 0.4403(4) 0.0468(5) Uani 1 1 d D . . . .
O8 O 0.4462(4) 0.1839(3) 0.4196(4) 0.0468(5) Uani 1 1 d D . . . .
Cl3 Cl 0.9451(3) 0.1377(3) 0.5887(2) 0.1004(11) Uani 1 1 d D . . . .
O9 O 0.8996(7) 0.2011(6) 0.5815(5) 0.1004(11) Uani 1 1 d D . . . .
O10 O 0.9976(7) 0.1338(7) 0.5307(4) 0.1004(11) Uani 1 1 d D . . . .
O11 O 1.0016(6) 0.1570(7) 0.6509(4) 0.1004(11) Uani 1 1 d D . . . .
O12 O 0.8747(6) 0.0555(5) 0.5982(5) 0.1004(11) Uani 1 1 d D . . . .
Cl4 Cl 0.0654(2) 0.3324(2) 0.92456(18) 0.0686(7) Uani 1 1 d D . . . .
O13 O -0.0228(4) 0.3332(5) 0.9430(4) 0.0686(7) Uani 1 1 d D . . . .
O14 O 0.1309(5) 0.3942(5) 0.9686(4) 0.0686(7) Uani 1 1 d D . . . .
O15 O 0.0662(5) 0.2457(4) 0.9410(4) 0.0686(7) Uani 1 1 d D . . . .
O16 O 0.0854(5) 0.3500(5) 0.8546(3) 0.0686(7) Uani 1 1 d D . . . .
Cl5 Cl 0.60799(18) 0.38163(17) 1.09102(13) 0.0450(5) Uani 1 1 d D . . . .
O17 O 0.5314(4) 0.4086(4) 1.0760(3) 0.0450(5) Uani 1 1 d D . . . .
O18 O 0.6684(4) 0.4103(4) 1.0332(3) 0.0450(5) Uani 1 1 d D . . . .
O19 O 0.6511(5) 0.4236(4) 1.1524(3) 0.0450(5) Uani 1 1 d D . . . .
O20 O 0.5832(4) 0.2912(3) 1.0972(3) 0.0450(5) Uani 1 1 d D . . . .
Cl6 Cl 0.42589(18) 0.58450(18) 0.42643(14) 0.0539(5) Uani 1 1 d D . . . .
O21 O 0.4577(4) 0.5119(4) 0.4326(4) 0.0539(5) Uani 1 1 d D . . . .
O22 O 0.4038(5) 0.6057(5) 0.4950(3) 0.0539(5) Uani 1 1 d D . . . .
O23 O 0.3448(4) 0.5609(5) 0.3848(3) 0.0539(5) Uani 1 1 d D . . . .
O24 O 0.4940(4) 0.6567(4) 0.3988(3) 0.0539(5) Uani 1 1 d D . . . .
Cl7 Cl -0.1377(2) 0.6422(2) 0.58469(17) 0.0644(7) Uani 1 1 d D . . . .
O25 O -0.1069(5) 0.7306(4) 0.5922(4) 0.0644(7) Uani 1 1 d D . . . .
O26 O -0.2189(5) 0.6175(5) 0.5384(4) 0.0644(7) Uani 1 1 d D . . . .
O27 O -0.0735(5) 0.6112(5) 0.5503(4) 0.0644(7) Uani 1 1 d D . . . .
O28 O -0.1671(5) 0.5949(5) 0.6474(3) 0.0644(7) Uani 1 1 d D . . . .
Cl8 Cl 1.12879(19) 0.84624(19) -0.06330(14) 0.0505(5) Uani 1 1 d D . . . .
O29 O 1.0890(4) 0.8752(4) -0.0064(3) 0.0505(5) Uani 1 1 d D . . . .
O30 O 1.1075(5) 0.8816(4) -0.1260(3) 0.0505(5) Uani 1 1 d D . . . .
O31 O 1.0949(5) 0.7551(4) -0.0643(4) 0.0505(5) Uani 1 1 d D . . . .
O32 O 1.2262(4) 0.8747(4) -0.0551(4) 0.0505(5) Uani 1 1 d D . . . .
O1W O 1.2123(6) 0.8794(7) -0.2347(5) 0.078(3) Uani 1 1 d . . . . .
H1OW H 1.190554 0.885683 -0.198205 0.094 Uiso 1 1 calc R U . . .
C1W C 1.1426(10) 0.8476(9) -0.2839(9) 0.076(4) Uani 1 1 d . . . . .
H1WA H 1.135906 0.893470 -0.309635 0.114 Uiso 1 1 calc R U . . .
H1WB H 1.087717 0.819027 -0.261269 0.114 Uiso 1 1 calc R U . . .
H1WC H 1.157530 0.809092 -0.313727 0.114 Uiso 1 1 calc R U . . .
C2W C 0.4173(5) 0.1543(5) 0.1941(4) 0.0323(17) Uani 1 1 d . . . . .
H2WA H 0.437071 0.106534 0.199596 0.039 Uiso 1 1 calc R U . . .
H2WB H 0.466150 0.204911 0.202853 0.039 Uiso 1 1 calc R U . . .
H2WC H 0.395968 0.155212 0.148666 0.039 Uiso 1 1 calc R U . . .
O2W O 0.3505(6) 0.1491(6) 0.2383(4) 0.059(2) Uani 1 1 d . . . . .
H2OW H 0.321968 0.099349 0.245006 0.071 Uiso 1 1 calc R U . . .
C3W C 0.8791(8) 0.6527(9) 0.7986(7) 0.061(3) Uani 1 1 d . . . . .
H3WA H 0.889086 0.601368 0.785775 0.073 Uiso 1 1 calc R U . . .
H3WB H 0.869662 0.652916 0.846557 0.073 Uiso 1 1 calc R U . . .
H3WC H 0.930281 0.699671 0.786867 0.073 Uiso 1 1 calc R U . . .
O3W O 0.8067(6) 0.6583(7) 0.7657(5) 0.074(3) Uani 1 1 d . . . . .
H3OW H 0.800085 0.631964 0.729817 0.089 Uiso 1 1 calc R U . . .
C4W C 0.4873(8) 0.7392(8) 0.2423(6) 0.057(3) Uani 1 1 d . . . . .
H4WA H 0.490612 0.708356 0.201914 0.086 Uiso 1 1 calc R U . . .
H4WB H 0.541259 0.749702 0.268132 0.086 Uiso 1 1 calc R U . . .
H4WC H 0.479912 0.791731 0.230132 0.086 Uiso 1 1 calc R U . . .
O4W O 0.4121(5) 0.6907(5) 0.2823(5) 0.063(2) Uani 1 1 d . . . . .
H4OW H 0.425700 0.654728 0.303676 0.076 Uiso 1 1 calc R U . . .
O5W O 0.5449(6) 0.4166(7) 0.3840(5) 0.069(2) Uani 1 1 d D . . . .
H5WA H 0.507(6) 0.437(7) 0.381(3) 0.083 Uiso 1 1 d D U . . .
H5WB H 0.556(7) 0.405(9) 0.3473(17) 0.083 Uiso 1 1 d D U . . .
O6W O 0.6186(8) 0.3333(6) 1.2840(5) 0.080(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Cu1A N2A 177.2(3) . . ?
O2A Cu1A N1A 95.4(3) . . ?
N2A Cu1A N1A 83.0(3) . . ?
O2A Cu1A O3A 90.3(3) . . ?
N2A Cu1A O3A 91.3(2) . . ?
N1A Cu1A O3A 174.3(3) . . ?
N3A Cu2A O7A 176.0(3) . . ?
N3A Cu2A O6A 92.2(3) . . ?
O7A Cu2A O6A 91.2(3) . . ?
N3A Cu2A N4A 84.2(3) . . ?
O7A Cu2A N4A 92.4(3) . . ?
O6A Cu2A N4A 176.2(3) . . ?
O9A Co1A O10A 89.4(4) . . ?
O9A Co1A O6A 89.7(3) . . ?
O10A Co1A O6A 176.0(3) . . ?
O9A Co1A O3A 172.5(3) . . ?
O10A Co1A O3A 93.5(3) . . ?
O6A Co1A O3A 87.8(2) . . ?
O9A Co1A O4A 97.7(3) . . ?
O10A Co1A O4A 93.2(3) . . ?
O6A Co1A O4A 90.8(2) . . ?
O3A Co1A O4A 75.3(2) . . ?
O9A Co1A O5A 93.9(3) . . ?
O10A Co1A O5A 100.2(4) . . ?
O6A Co1A O5A 75.9(3) . . ?
O3A Co1A O5A 92.4(2) . . ?
O4A Co1A O5A 162.4(3) . . ?
O9A Co1A H9F 23.6(4) . . ?
O10A Co1A H9F 101(3) . . ?
O6A Co1A H9F 80(3) . . ?
O3A Co1A H9F 148.9(5) . . ?
O4A Co1A H9F 76.6(16) . . ?
O5A Co1A H9F 112(2) . . ?
C3A O1A C2A 109.8(10) . . ?
C8A O2A Cu1A 128.1(7) . . ?
C22A O3A Cu1A 122.9(5) . . ?
C22A O3A Co1A 110.0(5) . . ?
Cu1A O3A Co1A 125.4(2) . . ?
C21A O4A C23A 118.0(8) . . ?
C21A O4A Co1A 109.2(5) . . ?
C23A O4A Co1A 131.0(7) . . ?
C27A O5A C26A 113.7(8) . . ?
C27A O5A Co1A 106.0(5) . . ?
C26A O5A Co1A 136.8(7) . . ?
C32A O6A Cu2A 123.1(5) . . ?
C32A O6A Co1A 107.1(5) . . ?
Cu2A O6A Co1A 126.6(3) . . ?
C46A O7A Cu2A 126.2(6) . . ?
C45A O8A C47A 120.8(10) . . ?
Co1A O9A H9E 121(9) . . ?
Co1A O9A H9F 69(9) . . ?
H9E O9A H9F 98(2) . . ?
Co1A O10A H10E 111(9) . . ?
Co1A O10A H10F 137(9) . . ?
H10E O10A H10F 108(2) . . ?
C9A N1A C10A 121.0(7) . . ?
C9A N1A Cu1A 124.2(6) . . ?
C10A N1A Cu1A 114.8(5) . . ?
C16A N2A C15A 119.5(6) . . ?
C16A N2A Cu1A 128.7(5) . . ?
C15A N2A Cu1A 111.8(5) . . ?
C33A N3A C34A 117.1(7) . . ?
C33A N3A Cu2A 128.8(7) . . ?
C34A N3A Cu2A 113.7(6) . . ?
C40A N4A C39A 122.7(8) . . ?
C40A N4A Cu2A 124.1(7) . . ?
C39A N4A Cu2A 112.7(6) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1A C2A O1A 113.8(11) . . ?
C1A C2A H2AA 108.8 . . ?
O1A C2A H2AA 108.8 . . ?
C1A C2A H2AB 108.8 . . ?
O1A C2A H2AB 108.8 . . ?
H2AA C2A H2AB 107.7 . . ?
C4A C3A C8A 122.2(11) . . ?
C4A C3A O1A 123.4(10) . . ?
C8A C3A O1A 114.3(9) . . ?
C3A C4A C5A 121.1(11) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A H4A 119.5 . . ?
C4A C5A C6A 118.8(10) . . ?
C4A C5A H5A 120.6 . . ?
C6A C5A H5A 120.6 . . ?
C5A C6A C7A 118.2(10) . . ?
C5A C6A H6A 120.9 . . ?
C7A C6A H6A 120.9 . . ?
C8A C7A C6A 117.6(9) . . ?
C8A C7A C9A 129.9(8) . . ?
C6A C7A C9A 112.2(9) . . ?
C3A C8A O2A 119.5(10) . . ?
C3A C8A C7A 122.0(9) . . ?
O2A C8A C7A 118.5(9) . . ?
N1A C9A C7A 122.5(8) . . ?
N1A C9A H9A 118.7 . . ?
C7A C9A H9A 118.7 . . ?
N1A C10A C15A 106.2(7) . . ?
N1A C10A C11A 114.9(7) . . ?
C15A C10A C11A 115.9(8) . . ?
N1A C10A H10A 106.4 . . ?
C15A C10A H10A 106.4 . . ?
C11A C10A H10A 106.4 . . ?
C10A C11A C12A 107.0(7) . . ?
C10A C11A H11A 110.3 . . ?
C12A C11A H11A 110.3 . . ?
C10A C11A H11B 110.3 . . ?
C12A C11A H11B 110.3 . . ?
H11A C11A H11B 108.6 . . ?
C13A C12A C11A 111.6(8) . . ?
C13A C12A H12A 109.3 . . ?
C11A C12A H12A 109.3 . . ?
C13A C12A H12B 109.3 . . ?
C11A C12A H12B 109.3 . . ?
H12A C12A H12B 108.0 . . ?
C12A C13A C14A 110.9(8) . . ?
C12A C13A H13A 109.4 . . ?
C14A C13A H13A 109.5 . . ?
C12A C13A H13B 109.4 . . ?
C14A C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
C15A C14A C13A 108.8(7) . . ?
C15A C14A H14A 109.9 . . ?
C13A C14A H14A 109.9 . . ?
C15A C14A H14B 109.9 . . ?
C13A C14A H14B 109.9 . . ?
H14A C14A H14B 108.3 . . ?
N2A C15A C10A 107.8(6) . . ?
N2A C15A C14A 118.8(6) . . ?
C10A C15A C14A 111.2(7) . . ?
N2A C15A H15A 106.1 . . ?
C10A C15A H15A 106.1 . . ?
C14A C15A H15A 106.1 . . ?
N2A C16A C17A 120.3(7) . . ?
N2A C16A H16A 119.8 . . ?
C17A C16A H16A 119.8 . . ?
C18A C17A C22A 120.7(8) . . ?
C18A C17A C16A 113.7(8) . . ?
C22A C17A C16A 125.5(7) . . ?
C17A C18A C19A 120.1(8) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 118.6(8) . . ?
C20A C19A H19A 120.7 . . ?
C18A C19A H19A 120.7 . . ?
C21A C20A C19A 121.6(9) . . ?
C21A C20A H20A 119.2 . . ?
C19A C20A H20A 119.2 . . ?
O4A C21A C20A 126.0(8) . . ?
O4A C21A C22A 115.7(7) . . ?
C20A C21A C22A 118.1(8) . . ?
O3A C22A C17A 124.7(7) . . ?
O3A C22A C21A 114.6(7) . . ?
C17A C22A C21A 120.7(7) . . ?
O4A C23A C24A 108.6(11) . . ?
O4A C23A H23A 110.0 . . ?
C24A C23A H23A 110.0 . . ?
O4A C23A H23B 110.0 . . ?
C24A C23A H23B 110.0 . . ?
H23A C23A H23B 108.3 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C26A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O5A C26A C25A 108.4(10) . . ?
O5A C26A H26A 110.0 . . ?
C25A C26A H26A 110.0 . . ?
O5A C26A H26B 110.0 . . ?
C25A C26A H26B 110.0 . . ?
H26A C26A H26B 108.4 . . ?
O5A C27A C28A 130.1(9) . . ?
O5A C27A C32A 115.0(8) . . ?
C28A C27A C32A 114.7(9) . . ?
C29A C28A C27A 124.4(10) . . ?
C29A C28A H28A 117.8 . . ?
C27A C28A H28A 117.8 . . ?
C30A C29A C28A 119.1(11) . . ?
C30A C29A H29A 120.4 . . ?
C28A C29A H29A 120.4 . . ?
C29A C30A C31A 122.3(11) . . ?
C29A C30A H30A 118.8 . . ?
C31A C30A H30A 118.8 . . ?
C32A C31A C30A 117.2(9) . . ?
C32A C31A C33A 125.1(9) . . ?
C30A C31A C33A 117.4(9) . . ?
O6A C32A C31A 122.2(8) . . ?
O6A C32A C27A 115.6(8) . . ?
C31A C32A C27A 122.1(9) . . ?
N3A C33A C31A 121.9(9) . . ?
N3A C33A H33A 119.1 . . ?
C31A C33A H33A 119.1 . . ?
C35A C34A N3A 121.2(8) . . ?
C35A C34A C39A 112.6(7) . . ?
N3A C34A C39A 104.7(6) . . ?
C35A C34A H34A 105.7 . . ?
N3A C34A H34A 105.7 . . ?
C39A C34A H34A 105.7 . . ?
C34A C35A C36A 111.6(9) . . ?
C34A C35A H35A 109.3 . . ?
C36A C35A H35A 109.3 . . ?
C34A C35A H35B 109.3 . . ?
C36A C35A H35B 109.3 . . ?
H35A C35A H35B 108.0 . . ?
C37A C36A C35A 110.1(9) . . ?
C37A C36A H36A 109.6 . . ?
C35A C36A H36A 109.6 . . ?
C37A C36A H36B 109.6 . . ?
C35A C36A H36B 109.6 . . ?
H36A C36A H36B 108.1 . . ?
C38A C37A C36A 110.4(9) . . ?
C38A C37A H37A 109.6 . . ?
C36A C37A H37A 109.6 . . ?
C38A C37A H37B 109.6 . . ?
C36A C37A H37B 109.6 . . ?
H37A C37A H37B 108.1 . . ?
C37A C38A C39A 110.6(9) . . ?
C37A C38A H38A 109.5 . . ?
C39A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C39A C38A H38B 109.5 . . ?
H38A C38A H38B 108.1 . . ?
N4A C39A C38A 117.3(8) . . ?
N4A C39A C34A 106.9(7) . . ?
C38A C39A C34A 111.4(7) . . ?
N4A C39A H39A 106.9 . . ?
C38A C39A H39A 106.9 . . ?
C34A C39A H39A 106.9 . . ?
N4A C40A C41A 127.4(10) . . ?
N4A C40A H40A 116.3 . . ?
C41A C40A H40A 116.3 . . ?
C46A C41A C40A 122.8(10) . . ?
C46A C41A C42A 118.2(9) . . ?
C40A C41A C42A 118.5(9) . . ?
C43A C42A C41A 118.3(10) . . ?
C43A C42A H42A 120.8 . . ?
C41A C42A H42A 120.8 . . ?
C42A C43A C44A 123.3(12) . . ?
C42A C43A H43A 118.3 . . ?
C44A C43A H43A 118.3 . . ?
C45A C44A C43A 119.9(11) . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
O8A C45A C44A 122.5(11) . . ?
O8A C45A C46A 115.9(11) . . ?
C44A C45A C46A 121.0(12) . . ?
O7A C46A C41A 124.4(9) . . ?
O7A C46A C45A 116.8(9) . . ?
C41A C46A C45A 118.9(10) . . ?
O8A C47A C48A 118.4(11) . . ?
O8A C47A H47A 107.7 . . ?
C48A C47A H47A 107.7 . . ?
O8A C47A H47B 107.7 . . ?
C48A C47A H47B 107.7 . . ?
H47A C47A H47B 107.1 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O2B Cu1B O3B 90.2(3) . . ?
O2B Cu1B N3B 95.0(3) . . ?
O3B Cu1B N3B 166.9(2) . . ?
O2B Cu1B N4B 169.7(3) . . ?
O3B Cu1B N4B 93.3(3) . . ?
N3B Cu1B N4B 83.7(3) . . ?
O7B Cu2B O6B 91.8(3) . . ?
O7B Cu2B N2B 93.1(3) . . ?
O6B Cu2B N2B 166.2(3) . . ?
O7B Cu2B N1B 165.8(3) . . ?
O6B Cu2B N1B 92.5(3) . . ?
N2B Cu2B N1B 85.9(3) . . ?
O9B Co1B O10B 91.8(3) . . ?
O9B Co1B O6B 89.3(3) . . ?
O10B Co1B O6B 173.3(3) . . ?
O9B Co1B O3B 175.3(3) . . ?
O10B Co1B O3B 92.4(3) . . ?
O6B Co1B O3B 86.8(2) . . ?
O9B Co1B O5B 93.0(3) . . ?
O10B Co1B O5B 98.1(3) . . ?
O6B Co1B O5B 75.2(2) . . ?
O3B Co1B O5B 88.5(2) . . ?
O9B Co1B O4B 104.8(3) . . ?
O10B Co1B O4B 95.1(3) . . ?
O6B Co1B O4B 91.0(2) . . ?
O3B Co1B O4B 72.7(2) . . ?
O5B Co1B O4B 157.4(2) . . ?
C3B O1B C2B 112.6(10) . . ?
C8B O2B Cu1B 127.3(5) . . ?
C22B O3B Cu1B 125.3(6) . . ?
C22B O3B Co1B 107.8(6) . . ?
Cu1B O3B Co1B 123.0(3) . . ?
C21B O4B C23B 121.0(9) . . ?
C21B O4B Co1B 106.7(5) . . ?
C23B O4B Co1B 127.3(7) . . ?
C27B O5B C26B 121.6(7) . . ?
C27B O5B Co1B 109.0(5) . . ?
C26B O5B Co1B 128.4(5) . . ?
C32B O6B Cu2B 126.3(5) . . ?
C32B O6B Co1B 108.8(5) . . ?
Cu2B O6B Co1B 122.4(3) . . ?
C46B O7B Cu2B 122.7(6) . . ?
C45B O8B C47B 119.2(9) . . ?
Co1B O9B H9G 111(7) . . ?
Co1B O9B H9H 139(7) . . ?
H9G O9B H9H 109(2) . . ?
Co1B O10B H10G 122(8) . . ?
Co1B O10B H10H 114(8) . . ?
H10G O10B H10H 109(2) . . ?
C33B N1B C34B 124.4(7) . . ?
C33B N1B Cu2B 125.0(6) . . ?
C34B N1B Cu2B 110.5(5) . . ?
C40B N2B C39B 123.3(8) . . ?
C40B N2B Cu2B 126.7(6) . . ?
C39B N2B Cu2B 110.0(5) . . ?
C9B N3B C10B 122.3(7) . . ?
C9B N3B Cu1B 124.2(6) . . ?
C10B N3B Cu1B 112.7(5) . . ?
C16B N4B C15B 123.1(8) . . ?
C16B N4B Cu1B 125.9(7) . . ?
C15B N4B Cu1B 110.5(6) . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O1B C2B C1B 105.2(12) . . ?
O1B C2B H2BA 110.7 . . ?
C1B C2B H2BA 110.7 . . ?
O1B C2B H2BB 110.7 . . ?
C1B C2B H2BB 110.7 . . ?
H2BA C2B H2BB 108.8 . . ?
O1B C3B C4B 127.0(8) . . ?
O1B C3B C8B 113.3(7) . . ?
C4B C3B C8B 119.7(8) . . ?
C3B C4B C5B 119.7(9) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C6B C5B C4B 120.4(9) . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B H5B 119.8 . . ?
C5B C6B C7B 121.2(8) . . ?
C5B C6B H6B 119.4 . . ?
C7B C6B H6B 119.4 . . ?
C6B C7B C8B 121.1(9) . . ?
C6B C7B C9B 115.5(8) . . ?
C8B C7B C9B 123.3(9) . . ?
O2B C8B C7B 122.6(8) . . ?
O2B C8B C3B 119.6(7) . . ?
C7B C8B C3B 117.7(8) . . ?
N3B C9B C7B 126.4(8) . . ?
N3B C9B H9B 116.8 . . ?
C7B C9B H9B 116.8 . . ?
N3B C10B C15B 107.2(6) . . ?
N3B C10B C11B 115.7(7) . . ?
C15B C10B C11B 110.0(7) . . ?
N3B C10B H10B 107.9 . . ?
C15B C10B H10B 107.9 . . ?
C11B C10B H10B 107.9 . . ?
C10B C11B C12B 107.7(8) . . ?
C10B C11B H11C 110.2 . . ?
C12B C11B H11C 110.2 . . ?
C10B C11B H11D 110.2 . . ?
C12B C11B H11D 110.2 . . ?
H11C C11B H11D 108.5 . . ?
C13B C12B C11B 115.3(9) . . ?
C13B C12B H12C 108.4 . . ?
C11B C12B H12C 108.4 . . ?
C13B C12B H12D 108.4 . . ?
C11B C12B H12D 108.4 . . ?
H12C C12B H12D 107.5 . . ?
C12B C13B C14B 111.3(9) . . ?
C12B C13B H13C 109.4 . . ?
C14B C13B H13C 109.4 . . ?
C12B C13B H13D 109.4 . . ?
C14B C13B H13D 109.4 . . ?
H13C C13B H13D 108.0 . . ?
C13B C14B C15B 108.8(9) . . ?
C13B C14B H14C 109.9 . . ?
C15B C14B H14C 109.9 . . ?
C13B C14B H14D 109.9 . . ?
C15B C14B H14D 109.9 . . ?
H14C C14B H14D 108.3 . . ?
N4B C15B C10B 107.9(7) . . ?
N4B C15B C14B 114.5(8) . . ?
C10B C15B C14B 111.1(7) . . ?
N4B C15B H15B 107.7 . . ?
C10B C15B H15B 107.7 . . ?
C14B C15B H15B 107.7 . . ?
N4B C16B C17B 124.3(9) . . ?
N4B C16B H16B 117.8 . . ?
C17B C16B H16B 117.8 . . ?
C18B C17B C22B 117.6(9) . . ?
C18B C17B C16B 116.6(9) . . ?
C22B C17B C16B 125.6(9) . . ?
C19B C18B C17B 121.0(11) . . ?
C19B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C18B C19B C20B 122.5(11) . . ?
C18B C19B H19B 118.8 . . ?
C20B C19B H19B 118.8 . . ?
C21B C20B C19B 116.0(10) . . ?
C21B C20B H20B 122.0 . . ?
C19B C20B H20B 122.0 . . ?
C20B C21B O4B 122.8(9) . . ?
C20B C21B C22B 126.3(10) . . ?
O4B C21B C22B 110.9(8) . . ?
O3B C22B C17B 124.0(9) . . ?
O3B C22B C21B 119.6(9) . . ?
C17B C22B C21B 116.4(9) . . ?
C24B C23B O4B 111.0(10) . . ?
C24B C23B H23C 109.4 . . ?
O4B C23B H23C 109.4 . . ?
C24B C23B H23D 109.4 . . ?
O4B C23B H23D 109.4 . . ?
H23C C23B H23D 108.0 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B H25D 109.5 . . ?
C26B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C26B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O5B C26B C25B 112.7(7) . . ?
O5B C26B H26C 109.1 . . ?
C25B C26B H26C 109.1 . . ?
O5B C26B H26D 109.1 . . ?
C25B C26B H26D 109.1 . . ?
H26C C26B H26D 107.8 . . ?
O5B C27B C28B 125.1(8) . . ?
O5B C27B C32B 111.9(7) . . ?
C28B C27B C32B 123.0(8) . . ?
C27B C28B C29B 119.9(8) . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C30B C29B C28B 117.7(7) . . ?
C30B C29B H29B 121.1 . . ?
C28B C29B H29B 121.1 . . ?
C29B C30B C31B 122.7(8) . . ?
C29B C30B H30B 118.7 . . ?
C31B C30B H30B 118.7 . . ?
C32B C31B C33B 122.7(8) . . ?
C32B C31B C30B 120.5(8) . . ?
C33B C31B C30B 116.8(8) . . ?
O6B C32B C31B 124.6(8) . . ?
O6B C32B C27B 119.4(7) . . ?
C31B C32B C27B 115.9(7) . . ?
N1B C33B C31B 127.5(8) . . ?
N1B C33B H33B 116.3 . . ?
C31B C33B H33B 116.3 . . ?
N1B C34B C35B 114.7(7) . . ?
N1B C34B C39B 108.9(6) . . ?
C35B C34B C39B 111.7(7) . . ?
N1B C34B H34B 107.0 . . ?
C35B C34B H34B 107.0 . . ?
C39B C34B H34B 107.0 . . ?
C34B C35B C36B 108.9(8) . . ?
C34B C35B H35C 109.9 . . ?
C36B C35B H35C 109.9 . . ?
C34B C35B H35D 109.9 . . ?
C36B C35B H35D 109.9 . . ?
H35C C35B H35D 108.3 . . ?
C37B C36B C35B 112.8(8) . . ?
C37B C36B H36C 109.0 . . ?
C35B C36B H36C 109.0 . . ?
C37B C36B H36D 109.0 . . ?
C35B C36B H36D 109.0 . . ?
H36C C36B H36D 107.8 . . ?
C38B C37B C36B 111.2(8) . . ?
C38B C37B H37C 109.4 . . ?
C36B C37B H37C 109.4 . . ?
C38B C37B H37D 109.4 . . ?
C36B C37B H37D 109.4 . . ?
H37C C37B H37D 108.0 . . ?
C37B C38B C39B 114.4(9) . . ?
C37B C38B H38C 108.7 . . ?
C39B C38B H38C 108.7 . . ?
C37B C38B H38D 108.7 . . ?
C39B C38B H38D 108.7 . . ?
H38C C38B H38D 107.6 . . ?
C38B C39B N2B 118.4(7) . . ?
C38B C39B C34B 110.0(7) . . ?
N2B C39B C34B 106.7(6) . . ?
C38B C39B H39B 107.0 . . ?
N2B C39B H39B 107.0 . . ?
C34B C39B H39B 107.0 . . ?
N2B C40B C41B 126.6(9) . . ?
N2B C40B H40B 116.7 . . ?
C41B C40B H40B 116.7 . . ?
C46B C41B C42B 124.6(9) . . ?
C46B C41B C40B 116.8(8) . . ?
C42B C41B C40B 118.6(9) . . ?
C43B C42B C41B 123.9(10) . . ?
C43B C42B H42B 118.1 . . ?
C41B C42B H42B 118.1 . . ?
C42B C43B C44B 118.3(10) . . ?
C42B C43B H43B 120.9 . . ?
C44B C43B H43B 120.9 . . ?
C43B C44B C45B 119.2(10) . . ?
C43B C44B H44B 120.4 . . ?
C45B C44B H44B 120.4 . . ?
O8B C45B C44B 124.7(10) . . ?
O8B C45B C46B 114.2(9) . . ?
C44B C45B C46B 120.8(10) . . ?
O7B C46B C41B 133.9(9) . . ?
O7B C46B C45B 113.6(8) . . ?
C41B C46B C45B 112.4(8) . . ?
O8B C47B C48B 110.7(11) . . ?
O8B C47B H47C 109.5 . . ?
C48B C47B H47C 109.5 . . ?
O8B C47B H47D 109.5 . . ?
C48B C47B H47D 109.5 . . ?
H47C C47B H47D 108.1 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O2C Cu1C N1C 94.3(2) . . ?
O2C Cu1C O3C 89.7(2) . . ?
N1C Cu1C O3C 168.7(2) . . ?
O2C Cu1C N2C 169.0(3) . . ?
N1C Cu1C N2C 83.6(3) . . ?
O3C Cu1C N2C 94.4(3) . . ?
O7C Cu2C N4C 95.4(3) . . ?
O7C Cu2C O6C 89.3(2) . . ?
N4C Cu2C O6C 167.0(3) . . ?
O7C Cu2C N3C 168.6(3) . . ?
N4C Cu2C N3C 85.0(3) . . ?
O6C Cu2C N3C 92.8(2) . . ?
O9C Co1C O3C 92.4(3) . . ?
O9C Co1C O10C 91.6(3) . . ?
O3C Co1C O10C 173.9(3) . . ?
O9C Co1C O6C 170.0(2) . . ?
O3C Co1C O6C 86.4(2) . . ?
O10C Co1C O6C 90.5(3) . . ?
O9C Co1C O5C 93.4(3) . . ?
O3C Co1C O5C 94.0(2) . . ?
O10C Co1C O5C 90.3(3) . . ?
O6C Co1C O5C 76.8(2) . . ?
O9C Co1C O4C 94.0(2) . . ?
O3C Co1C O4C 75.2(2) . . ?
O10C Co1C O4C 100.0(3) . . ?
O6C Co1C O4C 95.28(19) . . ?
O5C Co1C O4C 167.1(2) . . ?
C3C O1C C2C 118.2(6) . . ?
C8C O2C Cu1C 126.4(5) . . ?
C22C O3C Cu1C 123.4(5) . . ?
C22C O3C Co1C 108.5(5) . . ?
Cu1C O3C Co1C 124.3(3) . . ?
C21C O4C C23C 116.5(6) . . ?
C21C O4C Co1C 106.9(4) . . ?
C23C O4C Co1C 132.7(5) . . ?
C27C O5C C26C 117.2(6) . . ?
C27C O5C Co1C 105.9(4) . . ?
C26C O5C Co1C 135.3(5) . . ?
C32C O6C Cu2C 124.7(4) . . ?
C32C O6C Co1C 107.8(4) . . ?
Cu2C O6C Co1C 123.5(3) . . ?
C46C O7C Cu2C 123.9(5) . . ?
C45C O8C C47C 123.1(8) . . ?
Co1C O9C H9I 89(7) . . ?
Co1C O9C H9J 133(8) . . ?
H9I O9C H9J 108(2) . . ?
Co1C O10C H10I 106(8) . . ?
Co1C O10C H10J 135(8) . . ?
H10I O10C H10J 108(2) . . ?
C9C N1C C10C 123.0(6) . . ?
C9C N1C Cu1C 124.1(5) . . ?
C10C N1C Cu1C 112.4(4) . . ?
C16C N2C C15C 124.3(7) . . ?
C16C N2C Cu1C 124.7(6) . . ?
C15C N2C Cu1C 110.8(4) . . ?
C33C N3C C34C 123.5(7) . . ?
C33C N3C Cu2C 126.5(6) . . ?
C34C N3C Cu2C 109.9(5) . . ?
C40C N4C C39C 123.3(7) . . ?
C40C N4C Cu2C 124.7(6) . . ?
C39C N4C Cu2C 111.6(5) . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
O1C C2C C1C 114.9(8) . . ?
O1C C2C H2CA 108.5 . . ?
C1C C2C H2CA 108.5 . . ?
O1C C2C H2CB 108.5 . . ?
C1C C2C H2CB 108.5 . . ?
H2CA C2C H2CB 107.5 . . ?
C4C C3C O1C 124.4(8) . . ?
C4C C3C C8C 122.0(7) . . ?
O1C C3C C8C 113.6(6) . . ?
C5C C4C C3C 122.1(7) . . ?
C5C C4C H4C 118.9 . . ?
C3C C4C H4C 119.0 . . ?
C4C C5C C6C 119.7(7) . . ?
C4C C5C H5C 120.2 . . ?
C6C C5C H5C 120.2 . . ?
C5C C6C C7C 117.5(7) . . ?
C5C C6C H6C 121.3 . . ?
C7C C6C H6C 121.3 . . ?
C8C C7C C6C 124.1(6) . . ?
C8C C7C C9C 121.2(6) . . ?
C6C C7C C9C 114.6(6) . . ?
O2C C8C C7C 126.7(6) . . ?
O2C C8C C3C 119.0(6) . . ?
C7C C8C C3C 114.3(6) . . ?
N1C C9C C7C 126.8(6) . . ?
N1C C9C H9C 116.6 . . ?
C7C C9C H9C 116.6 . . ?
N1C C10C C15C 107.9(6) . . ?
N1C C10C C11C 114.5(6) . . ?
C15C C10C C11C 109.8(6) . . ?
N1C C10C H10C 108.2 . . ?
C15C C10C H10C 108.2 . . ?
C11C C10C H10C 108.2 . . ?
C12C C11C C10C 105.9(6) . . ?
C12C C11C H11E 110.6 . . ?
C10C C11C H11E 110.6 . . ?
C12C C11C H11F 110.6 . . ?
C10C C11C H11F 110.6 . . ?
H11E C11C H11F 108.7 . . ?
C13C C12C C11C 111.9(7) . . ?
C13C C12C H12E 109.2 . . ?
C11C C12C H12E 109.2 . . ?
C13C C12C H12F 109.2 . . ?
C11C C12C H12F 109.2 . . ?
H12E C12C H12F 107.9 . . ?
C12C C13C C14C 112.2(7) . . ?
C12C C13C H13E 109.2 . . ?
C14C C13C H13E 109.2 . . ?
C12C C13C H13F 109.2 . . ?
C14C C13C H13F 109.2 . . ?
H13E C13C H13F 107.9 . . ?
C15C C14C C13C 109.0(6) . . ?
C15C C14C H14E 109.9 . . ?
C13C C14C H14E 109.9 . . ?
C15C C14C H14F 109.9 . . ?
C13C C14C H14F 109.9 . . ?
H14E C14C H14F 108.3 . . ?
N2C C15C C10C 110.0(6) . . ?
N2C C15C C14C 113.8(5) . . ?
C10C C15C C14C 109.8(6) . . ?
N2C C15C H15C 107.7 . . ?
C10C C15C H15C 107.7 . . ?
C14C C15C H15C 107.7 . . ?
N2C C16C C17C 128.3(7) . . ?
N2C C16C H16C 115.9 . . ?
C17C C16C H16C 115.9 . . ?
C18C C17C C16C 119.3(7) . . ?
C18C C17C C22C 118.2(8) . . ?
C16C C17C C22C 122.2(7) . . ?
C19C C18C C17C 122.3(8) . . ?
C19C C18C H18C 118.8 . . ?
C17C C18C H18C 118.8 . . ?
C20C C19C C18C 119.7(7) . . ?
C20C C19C H19C 120.2 . . ?
C18C C19C H19C 120.2 . . ?
C21C C20C C19C 120.5(8) . . ?
C21C C20C H20C 119.8 . . ?
C19C C20C H20C 119.8 . . ?
C20C C21C O4C 125.0(7) . . ?
C20C C21C C22C 122.8(8) . . ?
O4C C21C C22C 112.2(6) . . ?
O3C C22C C21C 118.1(7) . . ?
O3C C22C C17C 125.3(7) . . ?
C21C C22C C17C 116.4(7) . . ?
O4C C23C C24C 107.2(7) . . ?
O4C C23C H23E 110.3 . . ?
C24C C23C H23E 110.3 . . ?
O4C C23C H23F 110.3 . . ?
C24C C23C H23F 110.3 . . ?
H23E C23C H23F 108.5 . . ?
C23C C24C H24G 109.5 . . ?
C23C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C23C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C26C C25C H25G 109.5 . . ?
C26C C25C H25H 109.5 . . ?
H25G C25C H25H 109.5 . . ?
C26C C25C H25I 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
O5C C26C C25C 113.0(7) . . ?
O5C C26C H26E 109.0 . . ?
C25C C26C H26E 109.0 . . ?
O5C C26C H26F 109.0 . . ?
C25C C26C H26F 109.0 . . ?
H26E C26C H26F 107.8 . . ?
C28C C27C C32C 123.7(7) . . ?
C28C C27C O5C 121.7(7) . . ?
C32C C27C O5C 114.2(6) . . ?
C27C C28C C29C 117.4(8) . . ?
C27C C28C H28C 121.3 . . ?
C29C C28C H28C 121.3 . . ?
C30C C29C C28C 118.4(8) . . ?
C30C C29C H29C 120.8 . . ?
C28C C29C H29C 120.8 . . ?
C29C C30C C31C 124.9(8) . . ?
C29C C30C H30C 117.5 . . ?
C31C C30C H30C 117.5 . . ?
C30C C31C C32C 117.1(7) . . ?
C30C C31C C33C 120.2(7) . . ?
C32C C31C C33C 122.7(8) . . ?
O6C C32C C31C 125.1(6) . . ?
O6C C32C C27C 116.4(6) . . ?
C31C C32C C27C 118.5(7) . . ?
N3C C33C C31C 127.0(8) . . ?
N3C C33C H33C 116.5 . . ?
C31C C33C H33C 116.5 . . ?
C39C C34C N3C 107.8(6) . . ?
C39C C34C C35C 113.2(7) . . ?
N3C C34C C35C 112.6(7) . . ?
C39C C34C H34C 107.7 . . ?
N3C C34C H34C 107.7 . . ?
C35C C34C H34C 107.7 . . ?
C36C C35C C34C 106.0(8) . . ?
C36C C35C H35E 110.5 . . ?
C34C C35C H35E 110.5 . . ?
C36C C35C H35F 110.5 . . ?
C34C C35C H35F 110.5 . . ?
H35E C35C H35F 108.7 . . ?
C37C C36C C35C 113.4(8) . . ?
C37C C36C H36E 108.9 . . ?
C35C C36C H36E 108.9 . . ?
C37C C36C H36F 108.9 . . ?
C35C C36C H36F 108.9 . . ?
H36E C36C H36F 107.7 . . ?
C38C C37C C36C 111.9(8) . . ?
C38C C37C H37E 109.2 . . ?
C36C C37C H37E 109.2 . . ?
C38C C37C H37F 109.2 . . ?
C36C C37C H37F 109.2 . . ?
H37E C37C H37F 107.9 . . ?
C37C C38C C39C 110.1(8) . . ?
C37C C38C H38E 109.6 . . ?
C39C C38C H38E 109.6 . . ?
C37C C38C H38F 109.6 . . ?
C39C C38C H38F 109.6 . . ?
H38E C38C H38F 108.1 . . ?
N4C C39C C34C 107.6(6) . . ?
N4C C39C C38C 117.1(7) . . ?
C34C C39C C38C 107.8(7) . . ?
N4C C39C H39C 108.0 . . ?
C34C C39C H39C 108.0 . . ?
C38C C39C H39C 108.0 . . ?
N4C C40C C41C 126.9(8) . . ?
N4C C40C H40C 116.5 . . ?
C41C C40C H40C 116.5 . . ?
C46C C41C C42C 123.5(10) . . ?
C46C C41C C40C 119.1(8) . . ?
C42C C41C C40C 117.2(9) . . ?
C41C C42C C43C 118.2(11) . . ?
C41C C42C H42C 120.9 . . ?
C43C C42C H42C 120.9 . . ?
C44C C43C C42C 120.9(10) . . ?
C44C C43C H43C 119.5 . . ?
C42C C43C H43C 119.5 . . ?
C43C C44C C45C 120.9(10) . . ?
C43C C44C H44C 119.6 . . ?
C45C C44C H44C 119.6 . . ?
C44C C45C O8C 123.9(9) . . ?
C44C C45C C46C 120.0(9) . . ?
O8C C45C C46C 116.2(8) . . ?
O7C C46C C41C 129.7(9) . . ?
O7C C46C C45C 114.0(8) . . ?
C41C C46C C45C 116.3(8) . . ?
O8C C47C C48C 113.0(9) . . ?
O8C C47C H47E 109.0 . . ?
C48C C47C H47E 109.0 . . ?
O8C C47C H47F 109.0 . . ?
C48C C47C H47F 109.0 . . ?
H47E C47C H47F 107.8 . . ?
C47C C48C H48G 109.5 . . ?
C47C C48C H48H 109.5 . . ?
H48G C48C H48H 109.5 . . ?
C47C C48C H48I 109.5 . . ?
H48G C48C H48I 109.5 . . ?
H48H C48C H48I 109.5 . . ?
O2D Cu1D O3D 90.0(2) . . ?
O2D Cu1D N2D 177.9(2) . . ?
O3D Cu1D N2D 91.7(2) . . ?
O2D Cu1D N1D 94.2(2) . . ?
O3D Cu1D N1D 174.8(3) . . ?
N2D Cu1D N1D 84.2(3) . . ?
O6D Cu2D N3D 93.4(2) . . ?
O6D Cu2D N4D 176.1(3) . . ?
N3D Cu2D N4D 84.3(3) . . ?
O6D Cu2D O7D 90.1(2) . . ?
N3D Cu2D O7D 175.7(2) . . ?
N4D Cu2D O7D 92.4(2) . . ?
O10D Co1D O9D 90.7(3) . . ?
O10D Co1D O7D 171.6(2) . . ?
O9D Co1D O7D 91.7(2) . . ?
O10D Co1D O3D 90.5(2) . . ?
O9D Co1D O3D 171.1(2) . . ?
O7D Co1D O3D 88.4(2) . . ?
O10D Co1D O4D 94.0(2) . . ?
O9D Co1D O4D 95.6(2) . . ?
O7D Co1D O4D 93.8(2) . . ?
O3D Co1D O4D 75.46(19) . . ?
O10D Co1D O8D 98.0(2) . . ?
O9D Co1D O8D 94.0(2) . . ?
O7D Co1D O8D 73.8(2) . . ?
O3D Co1D O8D 94.6(2) . . ?
O4D Co1D O8D 164.5(2) . . ?
C3D O1D C2D 114.1(6) . . ?
C8D O2D Cu1D 125.9(5) . . ?
C22D O3D Cu1D 123.6(5) . . ?
C22D O3D Co1D 107.2(4) . . ?
Cu1D O3D Co1D 126.3(3) . . ?
C21D O4D C23D 119.7(6) . . ?
C21D O4D Co1D 106.7(4) . . ?
C23D O4D Co1D 130.3(5) . . ?
C27D O5D C26D 117.5(6) . . ?
C32D O6D Cu2D 124.2(5) . . ?
C46D O7D Cu2D 122.0(5) . . ?
C46D O7D Co1D 108.2(5) . . ?
Cu2D O7D Co1D 125.8(3) . . ?
C45D O8D C47D 118.9(6) . . ?
C45D O8D Co1D 105.2(4) . . ?
C47D O8D Co1D 131.1(5) . . ?
Co1D O9D H9K 113(7) . . ?
Co1D O9D H9L 107(7) . . ?
H9K O9D H9L 108(2) . . ?
Co1D O10D H10L 144(4) . . ?
Co1D O10D H10K 103(5) . . ?
H10L O10D H10K 112(2) . . ?
C9D N1D C10D 123.0(6) . . ?
C9D N1D Cu1D 124.3(6) . . ?
C10D N1D Cu1D 112.4(5) . . ?
C16D N2D C15D 120.2(6) . . ?
C16D N2D Cu1D 128.3(5) . . ?
C15D N2D Cu1D 111.5(5) . . ?
C33D N3D C34D 120.6(7) . . ?
C33D N3D Cu2D 127.4(6) . . ?
C34D N3D Cu2D 111.5(4) . . ?
C40D N4D C39D 122.7(6) . . ?
C40D N4D Cu2D 127.7(6) . . ?
C39D N4D Cu2D 109.7(4) . . ?
C2D C1D H1DA 109.5 . . ?
C2D C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
C2D C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
O1D C2D C1D 106.5(7) . . ?
O1D C2D H2DA 110.4 . . ?
C1D C2D H2DA 110.4 . . ?
O1D C2D H2DB 110.4 . . ?
C1D C2D H2DB 110.4 . . ?
H2DA C2D H2DB 108.6 . . ?
O1D C3D C8D 113.9(7) . . ?
O1D C3D C4D 124.4(8) . . ?
C8D C3D C4D 121.6(8) . . ?
C5D C4D C3D 118.7(9) . . ?
C5D C4D H4D 120.7 . . ?
C3D C4D H4D 120.7 . . ?
C6D C5D C4D 122.0(9) . . ?
C6D C5D H5D 119.0 . . ?
C4D C5D H5D 119.0 . . ?
C5D C6D C7D 121.7(9) . . ?
C5D C6D H6D 119.1 . . ?
C7D C6D H6D 119.1 . . ?
C9D C7D C8D 125.9(7) . . ?
C9D C7D C6D 115.5(8) . . ?
C8D C7D C6D 117.9(8) . . ?
O2D C8D C3D 119.3(7) . . ?
O2D C8D C7D 122.5(7) . . ?
C3D C8D C7D 118.1(7) . . ?
N1D C9D C7D 125.5(7) . . ?
N1D C9D H9D 117.3 . . ?
C7D C9D H9D 117.3 . . ?
C11D C10D N1D 115.1(7) . . ?
C11D C10D C15D 112.4(6) . . ?
N1D C10D C15D 105.2(5) . . ?
C11D C10D H10D 108.0 . . ?
N1D C10D H10D 108.0 . . ?
C15D C10D H10D 108.0 . . ?
C10D C11D C12D 107.5(7) . . ?
C10D C11D H11G 110.2 . . ?
C12D C11D H11G 110.2 . . ?
C10D C11D H11H 110.2 . . ?
C12D C11D H11H 110.2 . . ?
H11G C11D H11H 108.5 . . ?
C13D C12D C11D 111.6(8) . . ?
C13D C12D H12G 109.3 . . ?
C11D C12D H12G 109.3 . . ?
C13D C12D H12H 109.3 . . ?
C11D C12D H12H 109.3 . . ?
H12G C12D H12H 108.0 . . ?
C12D C13D C14D 108.5(7) . . ?
C12D C13D H13G 110.0 . . ?
C14D C13D H13G 110.0 . . ?
C12D C13D H13H 110.0 . . ?
C14D C13D H13H 110.0 . . ?
H13G C13D H13H 108.4 . . ?
C15D C14D C13D 110.0(7) . . ?
C15D C14D H14G 109.7 . . ?
C13D C14D H14G 109.7 . . ?
C15D C14D H14H 109.7 . . ?
C13D C14D H14H 109.7 . . ?
H14G C14D H14H 108.2 . . ?
N2D C15D C14D 117.6(7) . . ?
N2D C15D C10D 106.2(5) . . ?
C14D C15D C10D 110.3(6) . . ?
N2D C15D H15D 107.4 . . ?
C14D C15D H15D 107.4 . . ?
C10D C15D H15D 107.4 . . ?
N2D C16D C17D 123.5(7) . . ?
N2D C16D H16D 118.3 . . ?
C17D C16D H16D 118.3 . . ?
C18D C17D C22D 121.6(7) . . ?
C18D C17D C16D 116.4(7) . . ?
C22D C17D C16D 121.7(7) . . ?
C19D C18D C17D 118.9(7) . . ?
C19D C18D H18D 120.6 . . ?
C17D C18D H18D 120.6 . . ?
C20D C19D C18D 123.4(8) . . ?
C20D C19D H19D 118.3 . . ?
C18D C19D H19D 118.3 . . ?
C19D C20D C21D 116.7(7) . . ?
C19D C20D H20D 121.7 . . ?
C21D C20D H20D 121.7 . . ?
O4D C21D C20D 122.1(6) . . ?
O4D C21D C22D 112.5(6) . . ?
C20D C21D C22D 125.1(7) . . ?
O3D C22D C21D 119.6(6) . . ?
O3D C22D C17D 126.2(6) . . ?
C21D C22D C17D 114.0(7) . . ?
O4D C23D C24D 111.0(7) . . ?
O4D C23D H23G 109.4 . . ?
C24D C23D H23G 109.4 . . ?
O4D C23D H23H 109.4 . . ?
C24D C23D H23H 109.4 . . ?
H23G C23D H23H 108.0 . . ?
C23D C24D H24J 109.5 . . ?
C23D C24D H24K 109.5 . . ?
H24J C24D H24K 109.5 . . ?
C23D C24D H24L 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C26D C25D H25J 109.5 . . ?
C26D C25D H25K 109.5 . . ?
H25J C25D H25K 109.5 . . ?
C26D C25D H25L 109.5 . . ?
H25J C25D H25L 109.5 . . ?
H25K C25D H25L 109.5 . . ?
O5D C26D C25D 114.3(8) . . ?
O5D C26D H26G 108.7 . . ?
C25D C26D H26G 108.7 . . ?
O5D C26D H26H 108.7 . . ?
C25D C26D H26H 108.7 . . ?
H26G C26D H26H 107.6 . . ?
O5D C27D C28D 125.8(7) . . ?
O5D C27D C32D 115.8(6) . . ?
C28D C27D C32D 118.3(7) . . ?
C27D C28D C29D 121.3(8) . . ?
C27D C28D H28D 119.3 . . ?
C29D C28D H28D 119.3 . . ?
C30D C29D C28D 119.1(7) . . ?
C30D C29D H29D 120.4 . . ?
C28D C29D H29D 120.4 . . ?
C29D C30D C31D 125.2(9) . . ?
C29D C30D H30D 117.4 . . ?
C31D C30D H30D 117.4 . . ?
C33D C31D C32D 123.8(7) . . ?
C33D C31D C30D 120.0(7) . . ?
C32D C31D C30D 115.4(7) . . ?
O6D C32D C31D 125.2(7) . . ?
O6D C32D C27D 114.7(7) . . ?
C31D C32D C27D 120.0(6) . . ?
N3D C33D C31D 123.5(8) . . ?
N3D C33D H33D 118.3 . . ?
C31D C33D H33D 118.3 . . ?
N3D C34D C35D 115.8(6) . . ?
N3D C34D C39D 104.8(6) . . ?
C35D C34D C39D 108.2(6) . . ?
N3D C34D H34D 109.3 . . ?
C35D C34D H34D 109.3 . . ?
C39D C34D H34D 109.3 . . ?
C36D C35D C34D 111.9(7) . . ?
C36D C35D H35G 109.2 . . ?
C34D C35D H35G 109.2 . . ?
C36D C35D H35H 109.2 . . ?
C34D C35D H35H 109.2 . . ?
H35G C35D H35H 107.9 . . ?
C35D C36D C37D 110.4(8) . . ?
C35D C36D H36G 109.6 . . ?
C37D C36D H36G 109.6 . . ?
C35D C36D H36H 109.6 . . ?
C37D C36D H36H 109.6 . . ?
H36G C36D H36H 108.1 . . ?
C38D C37D C36D 111.1(8) . . ?
C38D C37D H37G 109.4 . . ?
C36D C37D H37G 109.4 . . ?
C38D C37D H37H 109.4 . . ?
C36D C37D H37H 109.4 . . ?
H37G C37D H37H 108.0 . . ?
C37D C38D C39D 109.7(7) . . ?
C37D C38D H38G 109.7 . . ?
C39D C38D H38G 109.7 . . ?
C37D C38D H38H 109.7 . . ?
C39D C38D H38H 109.7 . . ?
H38G C38D H38H 108.2 . . ?
N4D C39D C34D 103.7(5) . . ?
N4D C39D C38D 116.1(6) . . ?
C34D C39D C38D 112.8(6) . . ?
N4D C39D H39D 108.0 . . ?
C34D C39D H39D 108.0 . . ?
C38D C39D H39D 108.0 . . ?
N4D C40D C41D 123.5(7) . . ?
N4D C40D H40D 118.3 . . ?
C41D C40D H40D 118.3 . . ?
C46D C41D C42D 121.7(7) . . ?
C46D C41D C40D 123.0(7) . . ?
C42D C41D C40D 115.3(7) . . ?
C43D C42D C41D 120.6(8) . . ?
C43D C42D H42D 119.7 . . ?
C41D C42D H42D 119.7 . . ?
C42D C43D C44D 119.9(7) . . ?
C42D C43D H43D 120.1 . . ?
C44D C43D H43D 120.1 . . ?
C45D C44D C43D 117.6(7) . . ?
C45D C44D H44D 121.2 . . ?
C43D C44D H44D 121.2 . . ?
O8D C45D C44D 123.2(7) . . ?
O8D C45D C46D 115.1(6) . . ?
C44D C45D C46D 121.6(7) . . ?
O7D C46D C41D 126.8(7) . . ?
O7D C46D C45D 114.6(7) . . ?
C41D C46D C45D 118.5(7) . . ?
O8D C47D C48D 110.1(7) . . ?
O8D C47D H47G 109.6 . . ?
C48D C47D H47G 109.6 . . ?
O8D C47D H47H 109.6 . . ?
C48D C47D H47H 109.6 . . ?
H47G C47D H47H 108.1 . . ?
C47D C48D H48J 109.5 . . ?
C47D C48D H48K 109.5 . . ?
H48J C48D H48K 109.5 . . ?
C47D C48D H48L 109.5 . . ?
H48J C48D H48L 109.5 . . ?
H48K C48D H48L 109.5 . . ?
O3 Cl1 O4 114.7(4) . . ?
O3 Cl1 O2 113.9(4) . . ?
O4 Cl1 O2 108.8(4) . . ?
O3 Cl1 O1 107.2(4) . . ?
O4 Cl1 O1 105.4(4) . . ?
O2 Cl1 O1 106.1(4) . . ?
O6 Cl2 O8 111.7(4) . . ?
O6 Cl2 O7 112.3(4) . . ?
O8 Cl2 O7 111.2(4) . . ?
O6 Cl2 O5 105.0(4) . . ?
O8 Cl2 O5 109.3(4) . . ?
O7 Cl2 O5 107.0(4) . . ?
O10 Cl3 O9 112.5(6) . . ?
O10 Cl3 O12 109.7(6) . . ?
O9 Cl3 O12 106.8(6) . . ?
O10 Cl3 O11 110.6(6) . . ?
O9 Cl3 O11 108.9(6) . . ?
O12 Cl3 O11 108.1(6) . . ?
O16 Cl4 O13 113.3(5) . . ?
O16 Cl4 O14 111.1(5) . . ?
O13 Cl4 O14 107.6(5) . . ?
O16 Cl4 O15 110.0(5) . . ?
O13 Cl4 O15 105.5(5) . . ?
O14 Cl4 O15 109.1(5) . . ?
O20 Cl5 O19 111.1(4) . . ?
O20 Cl5 O17 112.1(4) . . ?
O19 Cl5 O17 108.9(4) . . ?
O20 Cl5 O18 109.9(4) . . ?
O19 Cl5 O18 109.7(4) . . ?
O17 Cl5 O18 105.0(4) . . ?
O24 Cl6 O23 111.3(4) . . ?
O24 Cl6 O21 111.4(4) . . ?
O23 Cl6 O21 109.4(4) . . ?
O24 Cl6 O22 108.7(4) . . ?
O23 Cl6 O22 108.6(4) . . ?
O21 Cl6 O22 107.2(4) . . ?
O25 Cl7 O27 112.4(5) . . ?
O25 Cl7 O28 115.3(5) . . ?
O27 Cl7 O28 109.7(5) . . ?
O25 Cl7 O26 108.5(5) . . ?
O27 Cl7 O26 104.6(4) . . ?
O28 Cl7 O26 105.5(5) . . ?
O29 Cl8 O31 108.0(4) . . ?
O29 Cl8 O30 109.7(4) . . ?
O31 Cl8 O30 111.7(4) . . ?
O29 Cl8 O32 109.7(4) . . ?
O31 Cl8 O32 109.4(4) . . ?
O30 Cl8 O32 108.3(4) . . ?
C1W O1W H1OW 109.5 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
O2W C2W H2WA 109.5 . . ?
O2W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
O2W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
C2W O2W H2OW 109.5 . . ?
O3W C3W H3WA 109.5 . . ?
O3W C3W H3WB 109.5 . . ?
H3WA C3W H3WB 109.5 . . ?
O3W C3W H3WC 109.5 . . ?
H3WA C3W H3WC 109.5 . . ?
H3WB C3W H3WC 109.5 . . ?
C3W O3W H3OW 109.5 . . ?
O4W C4W H4WA 109.5 . . ?
O4W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
O4W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?
C4W O4W H4OW 109.5 . . ?
H5WA O5W H5WB 108(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A O2A 1.900(7) . ?
Cu1A N2A 1.921(6) . ?
Cu1A N1A 1.943(7) . ?
Cu1A O3A 1.971(5) . ?
Cu2A N3A 1.904(7) . ?
Cu2A O7A 1.909(6) . ?
Cu2A O6A 1.951(6) . ?
Cu2A N4A 1.956(8) . ?
Co1A O9A 1.992(8) . ?
Co1A O10A 2.029(9) . ?
Co1A O6A 2.053(6) . ?
Co1A O3A 2.069(5) . ?
Co1A O4A 2.116(6) . ?
Co1A O5A 2.164(7) . ?
Co1A H9F 1.86(12) . ?
O1A C3A 1.422(14) . ?
O1A C2A 1.503(17) . ?
O2A C8A 1.353(11) . ?
O3A C22A 1.351(8) . ?
O4A C21A 1.340(10) . ?
O4A C23A 1.456(16) . ?
O5A C27A 1.356(12) . ?
O5A C26A 1.415(12) . ?
O6A C32A 1.365(11) . ?
O7A C46A 1.312(11) . ?
O8A C45A 1.349(15) . ?
O8A C47A 1.413(16) . ?
O9A H9E 0.799(13) . ?
O9A H9F 0.799(13) . ?
O10A H10E 0.800(13) . ?
O10A H10F 0.802(13) . ?
N1A C9A 1.300(10) . ?
N1A C10A 1.445(11) . ?
N2A C16A 1.342(11) . ?
N2A C15A 1.465(10) . ?
N3A C33A 1.257(13) . ?
N3A C34A 1.496(11) . ?
N4A C40A 1.239(13) . ?
N4A C39A 1.471(11) . ?
C1A C2A 1.476(11) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.319(14) . ?
C3A C8A 1.338(14) . ?
C4A C5A 1.412(17) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.417(17) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.447(13) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.395(14) . ?
C7A C9A 1.454(13) . ?
C9A H9A 0.9500 . ?
C10A C15A 1.503(11) . ?
C10A C11A 1.512(12) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.624(14) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.477(14) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.564(13) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.513(11) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 1.0000 . ?
C16A C17A 1.442(12) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.374(11) . ?
C17A C22A 1.389(11) . ?
C18A C19A 1.418(13) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.401(13) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.396(12) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.413(11) . ?
C23A C24A 1.56(2) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.54(2) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.414(14) . ?
C27A C32A 1.429(13) . ?
C28A C29A 1.397(16) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.313(17) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.456(14) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.407(13) . ?
C31A C33A 1.476(14) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.459(13) . ?
C34A C39A 1.548(12) . ?
C34A H34A 1.0000 . ?
C35A C36A 1.543(15) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.530(16) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.515(15) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.536(13) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 1.0000 . ?
C40A C41A 1.405(14) . ?
C40A H40A 0.9500 . ?
C41A C46A 1.389(14) . ?
C41A C42A 1.539(15) . ?
C42A C43A 1.266(16) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.403(17) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.380(16) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.390(15) . ?
C47A C48A 1.479(10) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
Cu1B O2B 1.885(6) . ?
Cu1B O3B 1.951(6) . ?
Cu1B N3B 1.962(7) . ?
Cu1B N4B 1.974(8) . ?
Cu2B O7B 1.908(6) . ?
Cu2B O6B 1.933(6) . ?
Cu2B N2B 1.949(7) . ?
Cu2B N1B 1.959(7) . ?
Co1B O9B 2.033(7) . ?
Co1B O10B 2.042(8) . ?
Co1B O6B 2.101(6) . ?
Co1B O3B 2.113(7) . ?
Co1B O5B 2.165(6) . ?
Co1B O4B 2.235(7) . ?
O1B C3B 1.368(10) . ?
O1B C2B 1.469(16) . ?
O2B C8B 1.354(10) . ?
O3B C22B 1.332(11) . ?
O4B C21B 1.379(12) . ?
O4B C23B 1.483(13) . ?
O5B C27B 1.350(10) . ?
O5B C26B 1.448(10) . ?
O6B C32B 1.304(10) . ?
O7B C46B 1.284(10) . ?
O8B C45B 1.345(14) . ?
O8B C47B 1.508(17) . ?
O9B H9G 0.801(13) . ?
O9B H9H 0.801(13) . ?
O10B H10G 0.803(13) . ?
O10B H10H 0.800(13) . ?
N1B C33B 1.260(10) . ?
N1B C34B 1.471(11) . ?
N2B C40B 1.275(11) . ?
N2B C39B 1.493(11) . ?
N3B C9B 1.268(12) . ?
N3B C10B 1.455(10) . ?
N4B C16B 1.296(12) . ?
N4B C15B 1.494(12) . ?
C1B C2B 1.52(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.406(14) . ?
C3B C8B 1.437(11) . ?
C4B C5B 1.427(15) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.360(13) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.382(13) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.426(12) . ?
C7B C9B 1.464(14) . ?
C9B H9B 0.9500 . ?
C10B C15B 1.497(12) . ?
C10B C11B 1.516(12) . ?
C10B H10B 1.0000 . ?
C11B C12B 1.543(14) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.434(17) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.547(16) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.553(13) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15B 1.0000 . ?
C16B C17B 1.438(14) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.388(14) . ?
C17B C22B 1.405(13) . ?
C18B C19B 1.373(16) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.377(15) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.299(13) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.426(13) . ?
C23B C24B 1.43(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.493(12) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.368(11) . ?
C27B C32B 1.455(12) . ?
C28B C29B 1.457(12) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.358(12) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.444(11) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.402(12) . ?
C31B C33B 1.419(12) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.516(12) . ?
C34B C39B 1.518(11) . ?
C34B H34B 1.0000 . ?
C35B C36B 1.565(14) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.499(13) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.464(13) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.484(12) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39B 1.0000 . ?
C40B C41B 1.452(14) . ?
C40B H40B 0.9500 . ?
C41B C46B 1.383(13) . ?
C41B C42B 1.388(13) . ?
C42B C43B 1.348(14) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.415(16) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.451(15) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.514(15) . ?
C47B C48B 1.515(11) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
Cu1C O2C 1.905(5) . ?
Cu1C N1C 1.944(6) . ?
Cu1C O3C 1.962(5) . ?
Cu1C N2C 1.979(6) . ?
Cu2C O7C 1.875(6) . ?
Cu2C N4C 1.931(6) . ?
Cu2C O6C 1.936(5) . ?
Cu2C N3C 1.945(7) . ?
Co1C O9C 2.015(7) . ?
Co1C O3C 2.080(6) . ?
Co1C O10C 2.085(9) . ?
Co1C O6C 2.107(5) . ?
Co1C O5C 2.120(6) . ?
Co1C O4C 2.162(5) . ?
O1C C3C 1.374(10) . ?
O1C C2C 1.433(9) . ?
O2C C8C 1.300(8) . ?
O3C C22C 1.350(9) . ?
O4C C21C 1.406(9) . ?
O4C C23C 1.459(10) . ?
O5C C27C 1.453(9) . ?
O5C C26C 1.460(10) . ?
O6C C32C 1.359(9) . ?
O7C C46C 1.344(11) . ?
O8C C45C 1.396(12) . ?
O8C C47C 1.422(11) . ?
O9C H9I 0.801(13) . ?
O9C H9J 0.804(13) . ?
O10C H10I 0.800(13) . ?
O10C H10J 0.801(13) . ?
N1C C9C 1.293(9) . ?
N1C C10C 1.466(9) . ?
N2C C16C 1.278(10) . ?
N2C C15C 1.447(10) . ?
N3C C33C 1.261(11) . ?
N3C C34C 1.496(9) . ?
N4C C40C 1.286(12) . ?
N4C C39C 1.443(10) . ?
C1C C2C 1.557(14) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.368(11) . ?
C3C C8C 1.453(11) . ?
C4C C5C 1.365(11) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.417(11) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.424(9) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.394(9) . ?
C7C C9C 1.458(9) . ?
C9C H9C 0.9500 . ?
C10C C15C 1.469(10) . ?
C10C C11C 1.557(11) . ?
C10C H10C 1.0000 . ?
C11C C12C 1.542(11) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C C13C 1.506(11) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.526(11) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.523(9) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C H15C 1.0000 . ?
C16C C17C 1.424(11) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.404(10) . ?
C17C C22C 1.453(11) . ?
C18C C19C 1.380(12) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.373(12) . ?
C19C H19C 0.9500 . ?
C20C C21C 1.366(10) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.419(11) . ?
C23C C24C 1.479(12) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C25C C26C 1.503(13) . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C27C C28C 1.331(12) . ?
C27C C32C 1.421(9) . ?
C28C C29C 1.430(13) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.358(12) . ?
C29C H29C 0.9500 . ?
C30C C31C 1.368(12) . ?
C30C H30C 0.9500 . ?
C31C C32C 1.386(10) . ?
C31C C33C 1.427(11) . ?
C33C H33C 0.9500 . ?
C34C C39C 1.483(12) . ?
C34C C35C 1.630(13) . ?
C34C H34C 1.0000 . ?
C35C C36C 1.544(13) . ?
C35C H35E 0.9900 . ?
C35C H35F 0.9900 . ?
C36C C37C 1.543(15) . ?
C36C H36E 0.9900 . ?
C36C H36F 0.9900 . ?
C37C C38C 1.506(15) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C38C C39C 1.567(12) . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C39C H39C 1.0000 . ?
C40C C41C 1.478(14) . ?
C40C H40C 0.9500 . ?
C41C C46C 1.366(13) . ?
C41C C42C 1.373(14) . ?
C42C C43C 1.428(17) . ?
C42C H42C 0.9500 . ?
C43C C44C 1.356(16) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.364(14) . ?
C44C H44C 0.9500 . ?
C45C C46C 1.487(13) . ?
C47C C48C 1.431(15) . ?
C47C H47E 0.9900 . ?
C47C H47F 0.9900 . ?
C48C H48G 0.9800 . ?
C48C H48H 0.9800 . ?
C48C H48I 0.9800 . ?
Cu1D O2D 1.902(5) . ?
Cu1D O3D 1.949(5) . ?
Cu1D N2D 1.953(6) . ?
Cu1D N1D 1.971(6) . ?
Cu2D O6D 1.905(5) . ?
Cu2D N3D 1.945(6) . ?
Cu2D N4D 1.956(6) . ?
Cu2D O7D 1.958(5) . ?
Co1D O10D 1.964(6) . ?
Co1D O9D 2.014(6) . ?
Co1D O7D 2.075(5) . ?
Co1D O3D 2.078(5) . ?
Co1D O4D 2.161(5) . ?
Co1D O8D 2.188(6) . ?
O1D C3D 1.364(10) . ?
O1D C2D 1.426(10) . ?
O2D C8D 1.338(9) . ?
O3D C22D 1.317(9) . ?
O4D C21D 1.362(9) . ?
O4D C23D 1.478(9) . ?
O5D C27D 1.340(9) . ?
O5D C26D 1.447(10) . ?
O6D C32D 1.346(8) . ?
O7D C46D 1.368(8) . ?
O8D C45D 1.374(9) . ?
O8D C47D 1.486(9) . ?
O9D H9K 0.802(13) . ?
O9D H9L 0.799(13) . ?
O10D H10L 0.785(13) . ?
O10D H10K 0.799(12) . ?
N1D C9D 1.268(11) . ?
N1D C10D 1.509(10) . ?
N2D C16D 1.287(10) . ?
N2D C15D 1.463(9) . ?
N3D C33D 1.272(10) . ?
N3D C34D 1.469(9) . ?
N4D C40D 1.277(10) . ?
N4D C39D 1.475(9) . ?
C1D C2D 1.554(12) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C8D 1.394(11) . ?
C3D C4D 1.418(12) . ?
C4D C5D 1.357(13) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.331(14) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.435(11) . ?
C6D H6D 0.9500 . ?
C7D C9D 1.397(11) . ?
C7D C8D 1.416(10) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.485(10) . ?
C10D C15D 1.563(10) . ?
C10D H10D 1.0000 . ?
C11D C12D 1.550(13) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D C13D 1.539(13) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.548(12) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C15D 1.504(11) . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D H15D 1.0000 . ?
C16D C17D 1.447(10) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.390(11) . ?
C17D C22D 1.447(10) . ?
C18D C19D 1.390(11) . ?
C18D H18D 0.9500 . ?
C19D C20D 1.363(12) . ?
C19D H19D 0.9500 . ?
C20D C21D 1.388(11) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.421(10) . ?
C23D C24D 1.488(13) . ?
C23D H23G 0.9900 . ?
C23D H23H 0.9900 . ?
C24D H24J 0.9800 . ?
C24D H24K 0.9800 . ?
C24D H24L 0.9800 . ?
C25D C26D 1.500(12) . ?
C25D H25J 0.9800 . ?
C25D H25K 0.9800 . ?
C25D H25L 0.9800 . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
C27D C28D 1.385(11) . ?
C27D C32D 1.457(10) . ?
C28D C29D 1.413(12) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.304(12) . ?
C29D H29D 0.9500 . ?
C30D C31D 1.445(11) . ?
C30D H30D 0.9500 . ?
C31D C33D 1.407(11) . ?
C31D C32D 1.424(10) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.551(12) . ?
C34D C39D 1.559(10) . ?
C34D H34D 1.0000 . ?
C35D C36D 1.514(13) . ?
C35D H35G 0.9900 . ?
C35D H35H 0.9900 . ?
C36D C37D 1.570(12) . ?
C36D H36G 0.9900 . ?
C36D H36H 0.9900 . ?
C37D C38D 1.536(13) . ?
C37D H37G 0.9900 . ?
C37D H37H 0.9900 . ?
C38D C39D 1.568(11) . ?
C38D H38G 0.9900 . ?
C38D H38H 0.9900 . ?
C39D H39D 1.0000 . ?
C40D C41D 1.484(11) . ?
C40D H40D 0.9500 . ?
C41D C46D 1.369(10) . ?
C41D C42D 1.392(10) . ?
C42D C43D 1.372(12) . ?
C42D H42D 0.9500 . ?
C43D C44D 1.440(12) . ?
C43D H43D 0.9500 . ?
C44D C45D 1.405(10) . ?
C44D H44D 0.9500 . ?
C45D C46D 1.408(11) . ?
C47D C48D 1.488(12) . ?
C47D H47G 0.9900 . ?
C47D H47H 0.9900 . ?
C48D H48J 0.9800 . ?
C48D H48K 0.9800 . ?
C48D H48L 0.9800 . ?
Cl1 O3 1.446(6) . ?
Cl1 O4 1.485(6) . ?
Cl1 O2 1.487(6) . ?
Cl1 O1 1.557(6) . ?
Cl2 O6 1.464(6) . ?
Cl2 O8 1.469(6) . ?
Cl2 O7 1.483(6) . ?
Cl2 O5 1.533(6) . ?
Cl3 O10 1.463(8) . ?
Cl3 O9 1.509(8) . ?
Cl3 O12 1.511(8) . ?
Cl3 O11 1.518(8) . ?
Cl4 O16 1.460(7) . ?
Cl4 O13 1.481(7) . ?
Cl4 O14 1.513(7) . ?
Cl4 O15 1.532(7) . ?
Cl5 O20 1.478(6) . ?
Cl5 O19 1.481(6) . ?
Cl5 O17 1.489(6) . ?
Cl5 O18 1.503(6) . ?
Cl6 O24 1.478(6) . ?
Cl6 O23 1.494(6) . ?
Cl6 O21 1.502(6) . ?
Cl6 O22 1.503(6) . ?
Cl7 O25 1.444(7) . ?
Cl7 O27 1.486(6) . ?
Cl7 O28 1.498(7) . ?
Cl7 O26 1.549(7) . ?
Cl8 O29 1.480(6) . ?
Cl8 O31 1.481(6) . ?
Cl8 O30 1.493(6) . ?
Cl8 O32 1.500(6) . ?
O1W C1W 1.462(18) . ?
O1W H1OW 0.8400 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
C2W O2W 1.385(12) . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
O2W H2OW 0.8400 . ?
C3W O3W 1.376(15) . ?
C3W H3WA 0.9800 . ?
C3W H3WB 0.9800 . ?
C3W H3WC 0.9800 . ?
O3W H3OW 0.8400 . ?
C4W O4W 1.477(15) . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?
O4W H4OW 0.8400 . ?
O5W H5WA 0.807(13) . ?
O5W H5WB 0.803(13) . ?
