#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:34:38 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/98/1549862.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_1549862
loop_
_publ_author_name
'Le Poul, Nicolas'
'Colasson, Benoit'
'Thiabaud, Grégory'
'Dit Fouque, Dany Jeanne'
'Iacobucci, Claudio'
'Memboeuf, Antony'
'Douziech, Bénédicte'
'Řezáč, Jan'
'Prangé, Thierry'
'de la Lande, Aurélien'
'Reinaud, Olivia'
'Le Mest, Yves'
_publ_section_title
;
 Gating the electron transfer at a monocopper centre through the
 supramolecular coordination of water molecules within a protein chamber
 mimic.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              8282
_journal_page_last               8290
_journal_paper_doi               10.1039/c8sc03124j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C800.5 H916 Cl20.5 Cu8 N43 O114'
_chemical_formula_weight         14198.94
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-01-13 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                91.509(10)
_cell_angle_beta                 102.049(10)
_cell_angle_gamma                94.109(10)
_cell_formula_units_Z            1
_cell_length_a                   30.0973(10)
_cell_length_b                   30.8663(10)
_cell_length_c                   31.9583(10)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    100(2)
_cell_volume                     28934(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'ADSC  Quantum 315r'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.95400
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58209
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         10000
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7512.5
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.524
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4561
_refine_ls_number_reflns         58209
_refine_ls_number_restraints     5614
_refine_ls_restrained_S_all      1.495
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.1153
_refine_ls_shift/su_max          0.765
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3647
_refine_ls_wR_factor_ref         0.3688
_reflns_number_gt                45966
_reflns_number_total             58209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc03124j2.cif
_cod_data_source_block           tmpa-cu-phcn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549862.cif.
;
_cod_original_cell_volume        28934.3(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1549862
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1_1 Cu 0.93409(2) 0.093913(18) 0.196166(17) 0.078 Uani 1 d U . .
O1_1 O 0.82833(13) 0.14587(15) 0.28390(11) 0.106 Uani 1 d DU . .
C1_1 C 0.83432(18) 0.1337(2) 0.32651(16) 0.103 Uani 1 d DU . .
C2_1 C 0.8605(2) 0.1612(2) 0.35906(17) 0.106 Uani 1 d DU . .
C3_1 C 0.8638(2) 0.1487(2) 0.40118(16) 0.110 Uani 1 d DU . .
H3_1 H 0.8804 0.1676 0.4229 0.132 Uiso 1 calc R . .
C4_1 C 0.84472(18) 0.1109(2) 0.41270(12) 0.112 Uani 1 d DU . .
C5_1 C 0.8194(2) 0.0822(2) 0.37801(13) 0.113 Uani 1 d DU . .
H5_1 H 0.8065 0.0555 0.3842 0.136 Uiso 1 calc R . .
C6_1 C 0.8139(2) 0.0939(2) 0.33564(16) 0.108 Uani 1 d DU . .
C7_1 C 0.8820(2) 0.2051(2) 0.34910(19) 0.113 Uani 1 d DU . .
H7_1 H 0.8665 0.2244 0.3305 0.136 Uiso 1 calc R . .
C8_1 C 0.9309(2) 0.21381(17) 0.37264(17) 0.105 Uani 1 d DU . .
C9_1 C 0.9412(2) 0.23083(19) 0.41500(15) 0.117 Uani 1 d DU . .
H9_1 H 0.9172 0.2373 0.4277 0.140 Uiso 1 calc R . .
C10_1 C 0.9855(2) 0.2386(2) 0.43912(14) 0.120 Uani 1 d DU . .
C11_1 C 1.0207(2) 0.22893(18) 0.41784(15) 0.104 Uani 1 d DU . .
H11_1 H 1.0507 0.2350 0.4325 0.124 Uiso 1 calc R . .
C12_1 C 1.0131(2) 0.21093(17) 0.37624(16) 0.094 Uani 1 d DU . .
C13_1 C 0.9678(2) 0.20366(18) 0.35377(16) 0.097 Uani 1 d DU . .
O2_1 O 0.95916(14) 0.18765(12) 0.31193(10) 0.097 Uani 1 d DU . .
C14_1 C 1.0527(2) 0.20219(18) 0.35572(17) 0.094 Uani 1 d DU . .
H14A_1 H 1.0748 0.2272 0.3624 0.113 Uiso 1 calc R . .
H14B_1 H 1.0415 0.2007 0.3249 0.113 Uiso 1 calc R . .
C15_1 C 1.07778(16) 0.16177(16) 0.36759(16) 0.088 Uani 1 d DU . .
C16_1 C 1.09122(16) 0.15044(16) 0.41030(14) 0.089 Uani 1 d DU . .
H16_1 H 1.0811 0.1660 0.4313 0.106 Uiso 1 calc R . .
C17_1 C 1.11912(17) 0.11684(16) 0.42262(11) 0.095 Uani 1 d DU . .
C18_1 C 1.13177(19) 0.09219(17) 0.38915(12) 0.089 Uani 1 d DU . .
H18_1 H 1.1504 0.0695 0.3962 0.107 Uiso 1 calc R . .
C19_1 C 1.11675(17) 0.10133(16) 0.34572(14) 0.081 Uani 1 d DU . .
C20_1 C 1.08994(17) 0.13559(15) 0.33568(14) 0.080 Uani 1 d DU . .
O3_1 O 1.08048(11) 0.14770(11) 0.29317(9) 0.081 Uani 1 d DU . .
C21_1 C 1.13298(18) 0.07508(17) 0.31145(16) 0.083 Uani 1 d DU . .
H21A_1 H 1.1171 0.0832 0.2835 0.099 Uiso 1 calc R . .
H21B_1 H 1.1653 0.0827 0.3137 0.099 Uiso 1 calc R . .
C22_1 C 1.12542(16) 0.02663(16) 0.31452(14) 0.082 Uani 1 d DU . .
C23_1 C 1.15652(19) 0.00481(16) 0.34228(16) 0.094 Uani 1 d DU . .
H23_1 H 1.1825 0.0203 0.3581 0.113 Uiso 1 calc R . .
C24_1 C 1.15028(17) -0.04112(17) 0.34768(16) 0.104 Uani 1 d DU . .
C25_1 C 1.10959(17) -0.06143(19) 0.32603(16) 0.099 Uani 1 d DU . .
H25_1 H 1.1038 -0.0909 0.3300 0.118 Uiso 1 calc R . .
C26_1 C 1.07643(18) -0.04046(16) 0.29839(17) 0.089 Uani 1 d DU . .
C27_1 C 1.08559(18) 0.00378(16) 0.29270(15) 0.084 Uani 1 d DU . .
O4_1 O 1.05463(11) 0.02556(10) 0.26326(10) 0.083 Uani 1 d DU . .
C28_1 C 1.03141(19) -0.06355(18) 0.27576(19) 0.093 Uani 1 d DU . .
H28A_1 H 1.0364 -0.0934 0.2692 0.112 Uiso 1 calc R . .
H28B_1 H 1.0213 -0.0499 0.2488 0.112 Uiso 1 calc R . .
C29_1 C 0.99308(19) -0.06370(15) 0.30076(18) 0.095 Uani 1 d DU . .
C30_1 C 1.0020(2) -0.06813(17) 0.34611(16) 0.104 Uani 1 d DU . .
H30_1 H 1.0321 -0.0694 0.3606 0.124 Uiso 1 calc R . .
C31_1 C 0.96863(18) -0.07062(19) 0.36931(13) 0.115 Uani 1 d DU . .
C32_1 C 0.92262(19) -0.0707(2) 0.34465(17) 0.117 Uani 1 d DU . .
H32_1 H 0.8988 -0.0734 0.3590 0.141 Uiso 1 calc R . .
C33_1 C 0.91230(19) -0.06719(19) 0.30083(19) 0.101 Uani 1 d DU . .
C34_1 C 0.94844(19) -0.06298(17) 0.27979(18) 0.092 Uani 1 d DU . .
O5_1 O 0.93901(13) -0.05846(10) 0.23495(12) 0.091 Uani 1 d DU . .
C35_1 C 0.8624(2) -0.0699(2) 0.2760(2) 0.109 Uani 1 d DU . .
H35A_1 H 0.8618 -0.0579 0.2481 0.131 Uiso 1 calc R . .
H35B_1 H 0.8516 -0.1004 0.2712 0.131 Uiso 1 calc R . .
C36_1 C 0.82987(18) -0.0478(2) 0.29597(18) 0.115 Uani 1 d DU . .
C37_1 C 0.80472(18) -0.0697(3) 0.32368(18) 0.129 Uani 1 d DU . .
H37_1 H 0.8095 -0.0986 0.3294 0.154 Uiso 1 calc R . .
C38_1 C 0.77340(18) -0.0495(2) 0.34240(18) 0.131 Uani 1 d DU . .
C39_1 C 0.7667(2) -0.0050(2) 0.3327(2) 0.128 Uani 1 d DU . .
H39_1 H 0.7455 0.0091 0.3443 0.154 Uiso 1 calc R . .
C40_1 C 0.7904(2) 0.0172(2) 0.30691(17) 0.110 Uani 1 d DU . .
C41_1 C 0.82182(18) -0.0042(2) 0.28923(17) 0.100 Uani 1 d DU . .
O6_1 O 0.84589(13) 0.01793(13) 0.26193(11) 0.096 Uani 1 d DU . .
C42_1 C 0.7835(2) 0.0638(2) 0.30066(17) 0.110 Uani 1 d DU . .
H42A_1 H 0.7518 0.0684 0.3002 0.132 Uiso 1 calc R . .
H42B_1 H 0.7897 0.0715 0.2731 0.132 Uiso 1 calc R . .
C43_1 C 0.85939(19) 0.12736(19) 0.26135(15) 0.089 Uani 1 d U . .
H43A_1 H 0.8655 0.0984 0.2710 0.106 Uiso 1 calc R . .
H43B_1 H 0.8880 0.1452 0.2664 0.106 Uiso 1 calc R . .
C44_1 C 0.83668(18) 0.12527(17) 0.21316(15) 0.084 Uani 1 d U . .
N45_1 N 0.86463(14) 0.11203(13) 0.18641(12) 0.079 Uani 1 d U . .
C46_1 C 0.84541(17) 0.10907(16) 0.14376(15) 0.080 Uani 1 d U . .
C47_1 C 0.80185(18) 0.11763(18) 0.12780(16) 0.089 Uani 1 d U . .
H47_1 H 0.7901 0.1153 0.0984 0.107 Uiso 1 calc R . .
C48_1 C 0.77491(18) 0.12993(18) 0.15548(16) 0.089 Uani 1 d U . .
H48_1 H 0.7446 0.1351 0.1451 0.106 Uiso 1 calc R . .
C49_1 C 0.79364(18) 0.13439(18) 0.19835(16) 0.087 Uani 1 d U . .
H49_1 H 0.7763 0.1438 0.2173 0.104 Uiso 1 calc R . .
C50_1 C 0.87680(16) 0.09455(17) 0.11548(14) 0.078 Uani 1 d U . .
H50A_1 H 0.8737 0.0631 0.1118 0.093 Uiso 1 calc R . .
H50B_1 H 0.8683 0.1066 0.0875 0.093 Uiso 1 calc R . .
C51_1 C 1.03641(17) 0.13300(17) 0.27019(15) 0.081 Uani 1 d U . .
H51A_1 H 1.0147 0.1350 0.2886 0.097 Uiso 1 calc R . .
H51B_1 H 1.0360 0.1028 0.2609 0.097 Uiso 1 calc R . .
C52_1 C 1.02293(17) 0.16045(15) 0.23157(14) 0.076 Uani 1 d U . .
N53_1 N 0.98624(13) 0.14742(12) 0.20175(11) 0.073 Uani 1 d U . .
C54_1 C 0.97393(16) 0.17213(14) 0.16710(14) 0.072 Uani 1 d U . .
C55_1 C 0.99928(18) 0.21133(17) 0.16296(16) 0.087 Uani 1 d U . .
H55_1 H 0.9906 0.2284 0.1395 0.105 Uiso 1 calc R . .
C56_1 C 1.03678(19) 0.22363(17) 0.19407(17) 0.090 Uani 1 d U . .
H56_1 H 1.0538 0.2495 0.1918 0.108 Uiso 1 calc R . .
C57_1 C 1.04978(17) 0.19895(15) 0.22824(15) 0.079 Uani 1 d U . .
H57_1 H 1.0758 0.2072 0.2490 0.094 Uiso 1 calc R . .
C58_1 C 0.93261(17) 0.15709(15) 0.13462(14) 0.076 Uani 1 d U . .
H58A_1 H 0.9065 0.1708 0.1407 0.091 Uiso 1 calc R . .
H58B_1 H 0.9365 0.1654 0.1065 0.091 Uiso 1 calc R . .
C59_1 C 0.94113(19) -0.01238(15) 0.22615(16) 0.083 Uani 1 d U . .
H59A_1 H 0.9644 0.0035 0.2478 0.099 Uiso 1 calc R . .
H59B_1 H 0.9121 -0.0009 0.2268 0.099 Uiso 1 calc R . .
C60_1 C 0.95211(15) -0.00708(15) 0.18283(14) 0.074 Uani 1 d U . .
N61_1 N 0.94882(12) 0.03439(12) 0.16803(11) 0.072 Uani 1 d U . .
C62_1 C 0.95964(17) 0.04138(16) 0.12938(14) 0.077 Uani 1 d U . .
C63_1 C 0.97417(16) 0.00890(16) 0.10513(15) 0.080 Uani 1 d U . .
H63_1 H 0.9806 0.0148 0.0785 0.096 Uiso 1 calc R . .
C64_1 C 0.97873(17) -0.03147(17) 0.12108(16) 0.084 Uani 1 d U . .
H64_1 H 0.9900 -0.0531 0.1063 0.101 Uiso 1 calc R . .
C65_1 C 0.96592(17) -0.04008(16) 0.16108(16) 0.082 Uani 1 d U . .
H65_1 H 0.9671 -0.0678 0.1719 0.098 Uiso 1 calc R . .
C66_1 C 0.95674(17) 0.08689(15) 0.11518(14) 0.077 Uani 1 d U . .
H66A_1 H 0.9866 0.1025 0.1230 0.092 Uiso 1 calc R . .
H66B_1 H 0.9470 0.0866 0.0843 0.092 Uiso 1 calc R . .
N67_1 N 0.92441(13) 0.10927(12) 0.13503(11) 0.073 Uani 1 d U . .
C68_1 C 0.9547(3) 0.2221(2) 0.28048(19) 0.114 Uani 1 d U . .
H68A_1 H 0.9491 0.2091 0.2521 0.148 Uiso 1 calc R . .
H68B_1 H 0.9823 0.2408 0.2855 0.148 Uiso 1 calc R . .
H68C_1 H 0.9297 0.2388 0.2834 0.148 Uiso 1 calc R . .
C69_1 C 1.06642(19) 0.02535(19) 0.22178(16) 0.091 Uani 1 d U . .
H69A_1 H 1.0450 0.0408 0.2024 0.118 Uiso 1 calc R . .
H69B_1 H 1.0656 -0.0041 0.2111 0.118 Uiso 1 calc R . .
H69C_1 H 1.0965 0.0392 0.2243 0.118 Uiso 1 calc R . .
C70_1 C 0.8187(2) 0.0147(2) 0.21880(17) 0.104 Uani 1 d U . .
H70A_1 H 0.8350 0.0299 0.2001 0.135 Uiso 1 calc R . .
H70B_1 H 0.7904 0.0273 0.2183 0.135 Uiso 1 calc R . .
H70C_1 H 0.8127 -0.0154 0.2094 0.135 Uiso 1 calc R . .
C71_1 C 0.84709(14) 0.09765(15) 0.45753(11) 0.129 Uani 1 d DU . .
C72_1 C 0.79875(17) 0.0944(3) 0.4681(2) 0.152 Uani 1 d DU . .
H72A_1 H 0.8004 0.0828 0.4959 0.198 Uiso 1 calc R . .
H72B_1 H 0.7784 0.0755 0.4470 0.198 Uiso 1 calc R . .
H72C_1 H 0.7876 0.1228 0.4679 0.198 Uiso 1 calc R . .
C73_1 C 0.8781(2) 0.13075(19) 0.49055(15) 0.135 Uani 1 d DU . .
H73A_1 H 0.8725 0.1257 0.5186 0.175 Uiso 1 calc R . .
H73B_1 H 0.8713 0.1598 0.4829 0.175 Uiso 1 calc R . .
H73C_1 H 0.9095 0.1271 0.4905 0.175 Uiso 1 calc R . .
C74_1 C 0.8667(2) 0.05239(16) 0.46434(18) 0.140 Uani 1 d DU . .
H74A_1 H 0.8689 0.0449 0.4936 0.182 Uiso 1 calc R . .
H74B_1 H 0.8964 0.0535 0.4577 0.182 Uiso 1 calc R . .
H74C_1 H 0.8468 0.0309 0.4459 0.182 Uiso 1 calc R . .
C75_1 C 0.99622(16) 0.25653(16) 0.48394(13) 0.133 Uani 1 d DU . .
C76_1 C 0.9523(2) 0.2641(3) 0.5008(3) 0.200 Uani 1 d DU . .
H76A_1 H 0.9591 0.2643 0.5315 0.259 Uiso 1 calc R . .
H76B_1 H 0.9293 0.2411 0.4897 0.259 Uiso 1 calc R . .
H76C_1 H 0.9414 0.2914 0.4914 0.259 Uiso 1 calc R . .
C77_1 C 1.0253(3) 0.3009(2) 0.4882(3) 0.203 Uani 1 d DU . .
H77A_1 H 1.0409 0.3065 0.5175 0.265 Uiso 1 calc R . .
H77B_1 H 1.0058 0.3237 0.4794 0.265 Uiso 1 calc R . .
H77C_1 H 1.0473 0.2998 0.4703 0.265 Uiso 1 calc R . .
C78_1 C 1.0240(3) 0.2249(3) 0.5145(2) 0.186 Uani 1 d DU . .
H78A_1 H 1.0443 0.2414 0.5375 0.242 Uiso 1 calc R . .
H78B_1 H 1.0413 0.2082 0.4989 0.242 Uiso 1 calc R . .
H78C_1 H 1.0034 0.2057 0.5260 0.242 Uiso 1 calc R . .
C79_1 C 1.13941(13) 0.10875(12) 0.46809(10) 0.107 Uani 1 d DU . .
C80_1 C 1.1192(2) 0.1369(2) 0.49956(14) 0.131 Uani 1 d DU . .
H80A_1 H 1.1256 0.1251 0.5275 0.170 Uiso 1 calc R . .
H80B_1 H 1.0868 0.1367 0.4895 0.170 Uiso 1 calc R . .
H80C_1 H 1.1326 0.1662 0.5011 0.170 Uiso 1 calc R . .
C81_1 C 1.19199(13) 0.1197(2) 0.47789(17) 0.120 Uani 1 d DU . .
H81A_1 H 1.2050 0.1105 0.5059 0.157 Uiso 1 calc R . .
H81B_1 H 1.1985 0.1506 0.4768 0.157 Uiso 1 calc R . .
H81C_1 H 1.2049 0.1050 0.4570 0.157 Uiso 1 calc R . .
C82_1 C 1.1307(2) 0.06011(13) 0.47798(17) 0.121 Uani 1 d DU . .
H82A_1 H 1.1457 0.0553 0.5069 0.157 Uiso 1 calc R . .
H82B_1 H 1.1424 0.0420 0.4586 0.157 Uiso 1 calc R . .
H82C_1 H 1.0985 0.0530 0.4746 0.157 Uiso 1 calc R . .
C83_1 C 1.18664(15) -0.06275(14) 0.37642(15) 0.133 Uani 1 d DU . .
C84_1 C 1.1708(3) -0.11037(18) 0.3844(3) 0.204 Uani 1 d DU . .
H84A_1 H 1.1871 -0.1186 0.4117 0.265 Uiso 1 calc R . .
H84B_1 H 1.1767 -0.1295 0.3623 0.265 Uiso 1 calc R . .
H84C_1 H 1.1387 -0.1125 0.3839 0.265 Uiso 1 calc R . .
C85_1 C 1.2012(3) -0.0380(3) 0.42086(17) 0.187 Uani 1 d DU . .
H85A_1 H 1.2292 -0.0481 0.4362 0.244 Uiso 1 calc R . .
H85B_1 H 1.1779 -0.0431 0.4369 0.244 Uiso 1 calc R . .
H85C_1 H 1.2056 -0.0074 0.4168 0.244 Uiso 1 calc R . .
C86_1 C 1.22997(19) -0.0640(3) 0.3570(3) 0.176 Uani 1 d DU . .
H86A_1 H 1.2531 -0.0778 0.3763 0.229 Uiso 1 calc R . .
H86B_1 H 1.2411 -0.0349 0.3527 0.229 Uiso 1 calc R . .
H86C_1 H 1.2224 -0.0802 0.3301 0.229 Uiso 1 calc R . .
C87_1 C 0.97614(15) -0.07531(16) 0.41636(13) 0.142 Uani 1 d DU . .
C88_1 C 0.9498(2) -0.0422(2) 0.43733(19) 0.147 Uani 1 d DU . .
H88A_1 H 0.9596 -0.0420 0.4679 0.191 Uiso 1 calc R . .
H88B_1 H 0.9177 -0.0504 0.4294 0.191 Uiso 1 calc R . .
H88C_1 H 0.9559 -0.0136 0.4276 0.191 Uiso 1 calc R . .
C89_1 C 1.02749(15) -0.0675(3) 0.43840(19) 0.154 Uani 1 d DU . .
H89A_1 H 1.0307 -0.0676 0.4689 0.201 Uiso 1 calc R . .
H89B_1 H 1.0394 -0.0399 0.4306 0.201 Uiso 1 calc R . .
H89C_1 H 1.0440 -0.0901 0.4293 0.201 Uiso 1 calc R . .
C90_1 C 0.9592(3) -0.12174(18) 0.4272(2) 0.183 Uani 1 d DU . .
H90A_1 H 0.9593 -0.1224 0.4572 0.238 Uiso 1 calc R . .
H90B_1 H 0.9791 -0.1424 0.4200 0.238 Uiso 1 calc R . .
H90C_1 H 0.9288 -0.1290 0.4110 0.238 Uiso 1 calc R . .
C91_1 C 0.74780(15) -0.07113(17) 0.37212(16) 0.150 Uani 1 d DU . .
C92_1 C 0.69538(14) -0.0706(3) 0.3553(3) 0.176 Uani 1 d DU . .
H92A_1 H 0.6806 -0.0980 0.3601 0.228 Uiso 1 calc R . .
H92B_1 H 0.6891 -0.0656 0.3252 0.228 Uiso 1 calc R . .
H92C_1 H 0.6841 -0.0478 0.3702 0.228 Uiso 1 calc R . .
C93_1 C 0.7596(3) -0.0475(3) 0.41723(17) 0.174 Uani 1 d DU . .
H93A_1 H 0.7400 -0.0598 0.4347 0.226 Uiso 1 calc R . .
H93B_1 H 0.7552 -0.0171 0.4143 0.226 Uiso 1 calc R . .
H93C_1 H 0.7907 -0.0509 0.4304 0.226 Uiso 1 calc R . .
C94_1 C 0.7592(3) -0.11930(18) 0.3781(3) 0.188 Uani 1 d DU . .
H94A_1 H 0.7399 -0.1332 0.3950 0.244 Uiso 1 calc R . .
H94B_1 H 0.7905 -0.1202 0.3923 0.244 Uiso 1 calc R . .
H94C_1 H 0.7541 -0.1342 0.3506 0.244 Uiso 1 calc R . .
Cu1_2 Cu 0.78062(2) 0.07852(2) -0.12342(2) 0.090 Uani 1 d U . .
O1_2 O 0.75571(11) 0.06884(12) 0.02356(10) 0.084 Uani 1 d DU . .
C1_2 C 0.71228(16) 0.05774(18) 0.02984(14) 0.087 Uani 1 d DU . .
C2_2 C 0.69562(16) 0.01418(18) 0.02721(16) 0.091 Uani 1 d DU . .
C3_2 C 0.65186(16) 0.0038(2) 0.03523(19) 0.101 Uani 1 d DU . .
H3_2 H 0.6405 -0.0251 0.0337 0.121 Uiso 1 calc R . .
C4_2 C 0.62509(13) 0.03599(18) 0.04543(17) 0.104 Uani 1 d DU . .
C5_2 C 0.64357(17) 0.07964(19) 0.04681(19) 0.102 Uani 1 d DU . .
H5_2 H 0.6262 0.1015 0.0534 0.123 Uiso 1 calc R . .
C6_2 C 0.68590(17) 0.09137(19) 0.03885(18) 0.094 Uani 1 d DU . .
C7_2 C 0.72568(19) -0.02245(19) 0.01988(19) 0.096 Uani 1 d DU . .
H7_2 H 0.7568 -0.0208 0.0314 0.115 Uiso 1 calc R . .
C8_2 C 0.70126(16) -0.06111(17) -0.00721(18) 0.095 Uani 1 d DU . .
C9_2 C 0.67623(16) -0.09233(15) 0.01059(19) 0.098 Uani 1 d DU . .
H9_2 H 0.6749 -0.0887 0.0393 0.118 Uiso 1 calc R . .
C10_2 C 0.65320(18) -0.12844(15) -0.01238(18) 0.105 Uani 1 d DU . .
C11_2 C 0.65353(19) -0.13122(18) -0.05711(17) 0.099 Uani 1 d DU . .
H11_2 H 0.6370 -0.1545 -0.0737 0.119 Uiso 1 calc R . .
C12_2 C 0.67731(16) -0.10079(17) -0.07649(17) 0.089 Uani 1 d DU . .
C13_2 C 0.70094(16) -0.06634(17) -0.05151(17) 0.087 Uani 1 d DU . .
O2_2 O 0.72792(11) -0.03574(11) -0.06991(11) 0.085 Uani 1 d DU . .
C14_2 C 0.67785(17) -0.10669(18) -0.12461(18) 0.091 Uani 1 d DU . .
H14A_2 H 0.7063 -0.0932 -0.1294 0.109 Uiso 1 calc R . .
H14B_2 H 0.6771 -0.1375 -0.1317 0.109 Uiso 1 calc R . .
C15_2 C 0.63922(17) -0.08797(15) -0.15442(17) 0.089 Uani 1 d DU . .
C16_2 C 0.59306(14) -0.09703(17) -0.15081(19) 0.097 Uani 1 d DU . .
H16_2 H 0.5874 -0.1132 -0.1281 0.116 Uiso 1 calc R . .
C17_2 C 0.55655(14) -0.08310(18) -0.1793(2) 0.113 Uani 1 d DU . .
C18_2 C 0.56677(18) -0.05703(18) -0.2126(2) 0.111 Uani 1 d DU . .
H18_2 H 0.5428 -0.0467 -0.2320 0.133 Uiso 1 calc R . .
C19_2 C 0.6109(2) -0.04630(19) -0.21724(19) 0.101 Uani 1 d DU . .
C20_2 C 0.64701(17) -0.06280(18) -0.18814(17) 0.091 Uani 1 d DU . .
O3_2 O 0.69084(12) -0.05442(11) -0.19406(11) 0.092 Uani 1 d DU . .
C21_2 C 0.6185(3) -0.0221(2) -0.2555(2) 0.125 Uani 1 d DU . .
H21A_2 H 0.6506 -0.0127 -0.2505 0.150 Uiso 1 calc R . .
H21B_2 H 0.6120 -0.0427 -0.2798 0.150 Uiso 1 calc R . .
C22_2 C 0.5929(2) 0.0161(2) -0.2682(2) 0.126 Uani 1 d DU . .
C23_2 C 0.5489(2) 0.0114(3) -0.2919(2) 0.168 Uani 1 d DU . .
H23_2 H 0.5380 -0.0162 -0.3037 0.201 Uiso 1 calc R . .
C24_2 C 0.5186(2) 0.0451(3) -0.3000(3) 0.184 Uani 1 d DU . .
C25_2 C 0.5397(3) 0.0851(3) -0.2854(3) 0.163 Uani 1 d DU . .
H25_2 H 0.5233 0.1092 -0.2930 0.196 Uiso 1 calc R . .
C26_2 C 0.5832(3) 0.0930(3) -0.2604(3) 0.149 Uani 1 d DU . .
C27_2 C 0.6105(3) 0.0582(2) -0.2517(2) 0.126 Uani 1 d DU . .
O4_2 O 0.65469(16) 0.06419(15) -0.22788(15) 0.123 Uani 1 d DU . .
C28_2 C 0.6036(3) 0.1397(3) -0.2433(3) 0.150 Uani 1 d DU . .
H28A_2 H 0.5916 0.1610 -0.2635 0.180 Uiso 1 calc R . .
H28B_2 H 0.6365 0.1416 -0.2397 0.180 Uiso 1 calc R . .
C29_2 C 0.5903(3) 0.14926(19) -0.1986(2) 0.133 Uani 1 d DU . .
C30_2 C 0.5466(2) 0.1386(2) -0.1920(2) 0.152 Uani 1 d DU . .
H30_2 H 0.5251 0.1240 -0.2139 0.182 Uiso 1 calc R . .
C31_2 C 0.53404(19) 0.1492(3) -0.1529(3) 0.161 Uani 1 d DU . .
C32_2 C 0.56741(18) 0.1746(2) -0.1223(3) 0.136 Uani 1 d DU . .
H32_2 H 0.5601 0.1833 -0.0967 0.164 Uiso 1 calc R . .
C33_2 C 0.6103(2) 0.1867(2) -0.1291(2) 0.119 Uani 1 d DU . .
C34_2 C 0.6219(2) 0.1728(2) -0.1670(2) 0.120 Uani 1 d DU . .
O5_2 O 0.66643(16) 0.18516(15) -0.17231(16) 0.125 Uani 1 d DU . .
C35_2 C 0.6425(3) 0.2168(2) -0.0949(2) 0.128 Uani 1 d DU . .
H35A_2 H 0.6350 0.2466 -0.0997 0.154 Uiso 1 calc R . .
H35B_2 H 0.6736 0.2149 -0.0985 0.154 Uiso 1 calc R . .
C36_2 C 0.64031(19) 0.20625(19) -0.0484(2) 0.116 Uani 1 d DU . .
C37_2 C 0.6084(2) 0.2224(2) -0.0291(2) 0.125 Uani 1 d DU . .
H37_2 H 0.5881 0.2406 -0.0445 0.150 Uiso 1 calc R . .
C38_2 C 0.60473(18) 0.2132(2) 0.0119(2) 0.127 Uani 1 d DU . .
C39_2 C 0.63750(18) 0.1857(2) 0.0346(2) 0.118 Uani 1 d DU . .
H39_2 H 0.6365 0.1793 0.0627 0.141 Uiso 1 calc R . .
C40_2 C 0.67068(17) 0.16845(19) 0.01603(19) 0.099 Uani 1 d DU . .
C41_2 C 0.67160(19) 0.1792(2) -0.0256(2) 0.104 Uani 1 d DU . .
O6_2 O 0.70498(12) 0.16229(14) -0.04580(13) 0.102 Uani 1 d DU . .
C42_2 C 0.70348(18) 0.13810(19) 0.04144(19) 0.097 Uani 1 d DU . .
H42A_2 H 0.7316 0.1403 0.0311 0.117 Uiso 1 calc R . .
H42B_2 H 0.7107 0.1482 0.0713 0.117 Uiso 1 calc R . .
C43_2 C 0.75972(17) 0.06883(18) -0.01997(15) 0.083 Uani 1 d U . .
H43A_2 H 0.7559 0.0977 -0.0309 0.099 Uiso 1 calc R . .
H43B_2 H 0.7363 0.0488 -0.0371 0.099 Uiso 1 calc R . .
C44_2 C 0.80573(15) 0.05540(15) -0.02277(15) 0.075 Uani 1 d U . .
N45_2 N 0.81738(13) 0.06016(13) -0.06226(13) 0.080 Uani 1 d U . .
C46_2 C 0.85967(16) 0.04935(16) -0.06552(16) 0.079 Uani 1 d U . .
C47_2 C 0.88912(16) 0.03215(16) -0.03268(16) 0.081 Uani 1 d U . .
H47_2 H 0.9178 0.0252 -0.0360 0.097 Uiso 1 calc R . .
C48_2 C 0.87539(16) 0.02524(16) 0.00545(17) 0.084 Uani 1 d U . .
H48_2 H 0.8942 0.0122 0.0277 0.100 Uiso 1 calc R . .
C49_2 C 0.83439(16) 0.03759(16) 0.01012(15) 0.077 Uani 1 d U . .
H49_2 H 0.8256 0.0339 0.0361 0.093 Uiso 1 calc R . .
C50_2 C 0.87162(17) 0.05683(18) -0.10845(17) 0.087 Uani 1 d U . .
H50A_2 H 0.9037 0.0665 -0.1044 0.104 Uiso 1 calc R . .
H50B_2 H 0.8663 0.0298 -0.1255 0.104 Uiso 1 calc R . .
C51_2 C 0.71260(17) -0.01414(17) -0.17531(17) 0.085 Uani 1 d U . .
H51A_2 H 0.7243 -0.0172 -0.1450 0.102 Uiso 1 calc R . .
H51B_2 H 0.6907 0.0077 -0.1785 0.102 Uiso 1 calc R . .
C52_2 C 0.75118(18) 0.00014(18) -0.19659(16) 0.087 Uani 1 d U . .
N53_2 N 0.77869(15) 0.03399(15) -0.17894(13) 0.089 Uani 1 d U . .
C54_2 C 0.81346(19) 0.04746(18) -0.19857(16) 0.089 Uani 1 d U . .
C55_2 C 0.8190(2) 0.02801(19) -0.23575(17) 0.096 Uani 1 d U . .
H55_2 H 0.8423 0.0382 -0.2488 0.115 Uiso 1 calc R . .
C56_2 C 0.7893(2) -0.0073(2) -0.25385(19) 0.101 Uani 1 d U . .
H56_2 H 0.7923 -0.0206 -0.2795 0.121 Uiso 1 calc R . .
C57_2 C 0.7568(2) -0.0219(2) -0.23438(18) 0.096 Uani 1 d U . .
H57_2 H 0.7377 -0.0465 -0.2454 0.115 Uiso 1 calc R . .
C58_2 C 0.8427(2) 0.0855(2) -0.17794(17) 0.096 Uani 1 d U . .
H58A_2 H 0.8314 0.1115 -0.1913 0.115 Uiso 1 calc R . .
H58B_2 H 0.8733 0.0832 -0.1824 0.115 Uiso 1 calc R . .
C59_2 C 0.6991(2) 0.1524(2) -0.1551(2) 0.114 Uani 1 d U . .
H59A_2 H 0.6934 0.1422 -0.1281 0.137 Uiso 1 calc R . .
H59B_2 H 0.6957 0.1277 -0.1752 0.137 Uiso 1 calc R . .
C60_2 C 0.7457(2) 0.1745(2) -0.14891(19) 0.104 Uani 1 d U . .
N61_2 N 0.78002(16) 0.14647(16) -0.13477(14) 0.096 Uani 1 d U . .
C62_2 C 0.8232(2) 0.16430(19) -0.12840(18) 0.097 Uani 1 d U . .
C63_2 C 0.8348(3) 0.2081(2) -0.1331(2) 0.111 Uani 1 d U . .
H63_2 H 0.8651 0.2191 -0.1273 0.134 Uiso 1 calc R . .
C64_2 C 0.8004(3) 0.2349(2) -0.1463(2) 0.125 Uani 1 d U . .
H64_2 H 0.8071 0.2643 -0.1500 0.150 Uiso 1 calc R . .
C65_2 C 0.7550(3) 0.2169(2) -0.1542(2) 0.115 Uani 1 d U . .
H65_2 H 0.7313 0.2345 -0.1631 0.138 Uiso 1 calc R . .
C66_2 C 0.86022(19) 0.13416(18) -0.11243(17) 0.091 Uani 1 d U . .
H66A_2 H 0.8881 0.1441 -0.1211 0.109 Uiso 1 calc R . .
H66B_2 H 0.8664 0.1339 -0.0814 0.109 Uiso 1 calc R . .
N67_2 N 0.84412(15) 0.08957(14) -0.13115(13) 0.088 Uani 1 d U . .
C68_2 C 0.77380(17) -0.04840(19) -0.06687(19) 0.091 Uani 1 d U . .
H68A_2 H 0.7909 -0.0270 -0.0798 0.119 Uiso 1 calc R . .
H68B_2 H 0.7728 -0.0761 -0.0815 0.119 Uiso 1 calc R . .
H68C_2 H 0.7882 -0.0504 -0.0373 0.119 Uiso 1 calc R . .
C69_2 C 0.6871(3) 0.0731(3) -0.2540(3) 0.160 Uani 1 d U . .
H69A_2 H 0.7171 0.0772 -0.2363 0.208 Uiso 1 calc R . .
H69B_2 H 0.6802 0.0989 -0.2694 0.208 Uiso 1 calc R . .
H69C_2 H 0.6858 0.0490 -0.2741 0.208 Uiso 1 calc R . .
C70_2 C 0.7457(2) 0.1920(3) -0.0403(2) 0.122 Uani 1 d U . .
H70A_2 H 0.7675 0.1796 -0.0542 0.159 Uiso 1 calc R . .
H70B_2 H 0.7587 0.1969 -0.0103 0.159 Uiso 1 calc R . .
H70C_2 H 0.7379 0.2191 -0.0527 0.159 Uiso 1 calc R . .
C71_2 C 0.58146(13) 0.02573(14) 0.05947(15) 0.132 Uani 1 d DU . .
C72_2 C 0.5881(2) 0.0333(3) 0.10887(16) 0.171 Uani 1 d DU . .
H72A_2 H 0.5592 0.0288 0.1170 0.222 Uiso 1 calc R . .
H72B_2 H 0.6006 0.0626 0.1169 0.222 Uiso 1 calc R . .
H72C_2 H 0.6085 0.0133 0.1232 0.222 Uiso 1 calc R . .
C73_2 C 0.5630(2) -0.02244(15) 0.0481(3) 0.154 Uani 1 d DU . .
H73A_2 H 0.5331 -0.0270 0.0542 0.200 Uiso 1 calc R . .
H73B_2 H 0.5831 -0.0413 0.0648 0.200 Uiso 1 calc R . .
H73C_2 H 0.5613 -0.0287 0.0182 0.200 Uiso 1 calc R . .
C74_2 C 0.54418(16) 0.0553(2) 0.0380(3) 0.155 Uani 1 d DU . .
H74A_2 H 0.5147 0.0425 0.0397 0.202 Uiso 1 calc R . .
H74B_2 H 0.5456 0.0583 0.0084 0.202 Uiso 1 calc R . .
H74C_2 H 0.5493 0.0835 0.0524 0.202 Uiso 1 calc R . .
C75_2 C 0.62976(16) -0.16448(14) 0.00696(14) 0.137 Uani 1 d DU . .
C76_2 C 0.6304(3) -0.1537(3) 0.05494(16) 0.176 Uani 1 d DU . .
H76A_2 H 0.6195 -0.1791 0.0677 0.229 Uiso 1 calc R . .
H76B_2 H 0.6111 -0.1306 0.0571 0.229 Uiso 1 calc R . .
H76C_2 H 0.6610 -0.1448 0.0697 0.229 Uiso 1 calc R . .
C77_2 C 0.6534(3) -0.20747(15) 0.0045(3) 0.166 Uani 1 d DU . .
H77A_2 H 0.6366 -0.2306 0.0156 0.216 Uiso 1 calc R . .
H77B_2 H 0.6839 -0.2038 0.0213 0.216 Uiso 1 calc R . .
H77C_2 H 0.6542 -0.2146 -0.0247 0.216 Uiso 1 calc R . .
C78_2 C 0.57916(17) -0.1730(3) -0.0171(3) 0.190 Uani 1 d DU . .
H78A_2 H 0.5629 -0.1914 -0.0007 0.246 Uiso 1 calc R . .
H78B_2 H 0.5779 -0.1869 -0.0446 0.246 Uiso 1 calc R . .
H78C_2 H 0.5654 -0.1458 -0.0210 0.246 Uiso 1 calc R . .
C79_2 C 0.50799(12) -0.09651(15) -0.17874(16) 0.137 Uani 1 d DU . .
C80_2 C 0.5033(2) -0.1144(2) -0.13469(19) 0.144 Uani 1 d DU . .
H80A_2 H 0.4717 -0.1217 -0.1349 0.187 Uiso 1 calc R . .
H80B_2 H 0.5154 -0.0926 -0.1124 0.187 Uiso 1 calc R . .
H80C_2 H 0.5198 -0.1399 -0.1295 0.187 Uiso 1 calc R . .
C81_2 C 0.4881(2) -0.1326(3) -0.2140(2) 0.195 Uani 1 d DU . .
H81A_2 H 0.4557 -0.1364 -0.2173 0.253 Uiso 1 calc R . .
H81B_2 H 0.5012 -0.1594 -0.2059 0.253 Uiso 1 calc R . .
H81C_2 H 0.4954 -0.1241 -0.2407 0.253 Uiso 1 calc R . .
C82_2 C 0.4778(2) -0.0574(2) -0.1874(3) 0.170 Uani 1 d DU . .
H82A_2 H 0.4516 -0.0623 -0.1749 0.222 Uiso 1 calc R . .
H82B_2 H 0.4682 -0.0546 -0.2177 0.222 Uiso 1 calc R . .
H82C_2 H 0.4951 -0.0312 -0.1748 0.222 Uiso 1 calc R . .
C83_2 C 0.4717(2) 0.0364(2) -0.3252(2) 0.214 Uani 1 d DU . .
C84_2 C 0.4429(3) 0.0040(4) -0.3028(3) 0.241 Uani 1 d DU . .
H84A_2 H 0.4162 0.0172 -0.2984 0.313 Uiso 1 calc R . .
H84B_2 H 0.4609 -0.0030 -0.2756 0.313 Uiso 1 calc R . .
H84C_2 H 0.4340 -0.0220 -0.3205 0.313 Uiso 1 calc R . .
C85_2 C 0.4712(3) 0.0157(4) -0.3704(2) 0.239 Uani 1 d DU . .
H85A_2 H 0.4404 0.0063 -0.3842 0.311 Uiso 1 calc R . .
H85B_2 H 0.4893 -0.0088 -0.3674 0.311 Uiso 1 calc R . .
H85C_2 H 0.4834 0.0368 -0.3873 0.311 Uiso 1 calc R . .
C86_2 C 0.4461(3) 0.0786(3) -0.3321(4) 0.240 Uani 1 d DU . .
H86A_2 H 0.4157 0.0715 -0.3485 0.311 Uiso 1 calc R . .
H86B_2 H 0.4620 0.0987 -0.3472 0.311 Uiso 1 calc R . .
H86C_2 H 0.4446 0.0915 -0.3048 0.311 Uiso 1 calc R . .
C87_2 C 0.48668(16) 0.1419(2) -0.1471(2) 0.180 Uani 1 d DU . .
C88_2 C 0.4604(3) 0.1024(3) -0.1752(3) 0.224 Uani 1 d DU . .
H88A_2 H 0.4283 0.1033 -0.1766 0.291 Uiso 1 calc R . .
H88B_2 H 0.4704 0.0759 -0.1627 0.291 Uiso 1 calc R . .
H88C_2 H 0.4663 0.1036 -0.2035 0.291 Uiso 1 calc R . .
C89_2 C 0.4595(3) 0.1825(3) -0.1592(4) 0.208 Uani 1 d DU . .
H89A_2 H 0.4585 0.1991 -0.1337 0.271 Uiso 1 calc R . .
H89B_2 H 0.4290 0.1733 -0.1741 0.271 Uiso 1 calc R . .
H89C_2 H 0.4743 0.2002 -0.1774 0.271 Uiso 1 calc R . .
C90_2 C 0.4851(3) 0.1329(3) -0.0996(2) 0.196 Uani 1 d DU . .
H90A_2 H 0.4543 0.1250 -0.0975 0.254 Uiso 1 calc R . .
H90B_2 H 0.4964 0.1587 -0.0820 0.254 Uiso 1 calc R . .
H90C_2 H 0.5037 0.1096 -0.0901 0.254 Uiso 1 calc R . .
C91_2 C 0.56934(15) 0.22932(16) 0.03326(16) 0.143 Uani 1 d DU . .
C92_2 C 0.5317(2) 0.2505(3) 0.0010(2) 0.171 Uani 1 d DU . .
H92A_2 H 0.5052 0.2524 0.0131 0.222 Uiso 1 calc R . .
H92B_2 H 0.5238 0.2330 -0.0252 0.222 Uiso 1 calc R . .
H92C_2 H 0.5429 0.2791 -0.0048 0.222 Uiso 1 calc R . .
C93_2 C 0.5906(3) 0.2640(3) 0.0695(2) 0.189 Uani 1 d DU . .
H93A_2 H 0.5677 0.2826 0.0743 0.246 Uiso 1 calc R . .
H93B_2 H 0.6150 0.2812 0.0613 0.246 Uiso 1 calc R . .
H93C_2 H 0.6022 0.2497 0.0954 0.246 Uiso 1 calc R . .
C94_2 C 0.5455(2) 0.1915(2) 0.0537(3) 0.169 Uani 1 d DU . .
H94A_2 H 0.5268 0.2032 0.0715 0.220 Uiso 1 calc R . .
H94B_2 H 0.5681 0.1752 0.0708 0.220 Uiso 1 calc R . .
H94C_2 H 0.5268 0.1727 0.0315 0.220 Uiso 1 calc R . .
Cu1_3 Cu 1.10756(2) 0.20790(2) -0.05730(2) 0.090 Uani 1 d U . .
O1_3 O 1.15740(15) 0.31904(12) -0.15254(13) 0.107 Uani 1 d DU . .
C1_3 C 1.1499(2) 0.36155(19) -0.14501(18) 0.106 Uani 1 d DU . .
C2_3 C 1.1828(2) 0.38920(19) -0.1177(2) 0.112 Uani 1 d DU . .
C3_3 C 1.1732(2) 0.43313(17) -0.1137(2) 0.119 Uani 1 d DU . .
H3_3 H 1.1956 0.4524 -0.0972 0.143 Uiso 1 calc R . .
C4_3 C 1.1328(2) 0.44908(14) -0.13272(19) 0.126 Uani 1 d DU . .
C5_3 C 1.1002(3) 0.41898(16) -0.1592(2) 0.122 Uani 1 d DU . .
H5_3 H 1.0723 0.4283 -0.1728 0.146 Uiso 1 calc R . .
C6_3 C 1.1090(2) 0.3767(2) -0.1650(2) 0.111 Uani 1 d DU . .
C7_3 C 1.2290(3) 0.3743(2) -0.0958(2) 0.123 Uani 1 d DU . .
H7_3 H 1.2466 0.3580 -0.1101 0.148 Uiso 1 calc R . .
C8_3 C 1.2434(2) 0.3882(2) -0.0497(2) 0.125 Uani 1 d DU . .
C9_3 C 1.2659(2) 0.4299(2) -0.0382(2) 0.132 Uani 1 d DU . .
H9_3 H 1.2724 0.4471 -0.0599 0.158 Uiso 1 calc R . .
C10_3 C 1.2787(3) 0.44624(17) 0.0031(2) 0.143 Uani 1 d DU . .
C11_3 C 1.2687(3) 0.41770(19) 0.0358(2) 0.134 Uani 1 d DU . .
H11_3 H 1.2779 0.4270 0.0644 0.161 Uiso 1 calc R . .
C12_3 C 1.2464(2) 0.37747(19) 0.0259(2) 0.113 Uani 1 d DU . .
C13_3 C 1.2338(2) 0.3627(2) -0.0170(2) 0.112 Uani 1 d DU . .
O2_3 O 1.21170(14) 0.32168(12) -0.02759(13) 0.104 Uani 1 d DU . .
C14_3 C 1.2357(2) 0.34932(19) 0.0615(2) 0.108 Uani 1 d DU . .
H14A_3 H 1.2305 0.3195 0.0503 0.130 Uiso 1 calc R . .
H14B_3 H 1.2628 0.3508 0.0842 0.130 Uiso 1 calc R . .
C15_3 C 1.19646(19) 0.35854(17) 0.08182(15) 0.098 Uani 1 d DU . .
C16_3 C 1.18874(19) 0.40134(15) 0.09331(16) 0.100 Uani 1 d DU . .
H16_3 H 1.2066 0.4243 0.0854 0.121 Uiso 1 calc R . .
C17_3 C 1.15570(18) 0.41083(12) 0.11590(15) 0.098 Uani 1 d DU . .
C18_3 C 1.1287(2) 0.37440(13) 0.12619(18) 0.097 Uani 1 d DU . .
H18_3 H 1.1064 0.3791 0.1417 0.116 Uiso 1 calc R . .
C19_3 C 1.13449(19) 0.33261(16) 0.11400(16) 0.088 Uani 1 d DU . .
C20_3 C 1.16778(19) 0.32484(15) 0.09146(16) 0.088 Uani 1 d DU . .
O3_3 O 1.17729(13) 0.28171(10) 0.08357(11) 0.091 Uani 1 d DU . .
C21_3 C 1.10593(19) 0.29343(16) 0.12786(17) 0.090 Uani 1 d DU . .
H21A_3 H 1.1122 0.2669 0.1140 0.108 Uiso 1 calc R . .
H21B_3 H 1.1151 0.2907 0.1586 0.108 Uiso 1 calc R . .
C22_3 C 1.05478(19) 0.29896(13) 0.11611(15) 0.088 Uani 1 d DU . .
C23_3 C 1.03381(17) 0.32194(14) 0.14278(16) 0.090 Uani 1 d DU . .
H23_3 H 1.0517 0.3345 0.1681 0.107 Uiso 1 calc R . .
C24_3 C 0.98643(16) 0.32763(13) 0.13402(13) 0.088 Uani 1 d DU . .
C25_3 C 0.96198(19) 0.31070(14) 0.09465(14) 0.086 Uani 1 d DU . .
H25_3 H 0.9310 0.3146 0.0870 0.103 Uiso 1 calc R . .
C26_3 C 0.98219(18) 0.28777(15) 0.06585(15) 0.083 Uani 1 d DU . .
C27_3 C 1.02762(18) 0.28123(14) 0.07750(15) 0.081 Uani 1 d DU . .
O4_3 O 1.04830(12) 0.25699(10) 0.05001(10) 0.087 Uani 1 d DU . .
C28_3 C 0.9533(2) 0.27070(17) 0.02279(16) 0.089 Uani 1 d DU . .
H28A_3 H 0.9228 0.2622 0.0264 0.107 Uiso 1 calc R . .
H28B_3 H 0.9660 0.2449 0.0137 0.107 Uiso 1 calc R . .
C29_3 C 0.95057(16) 0.30388(15) -0.01248(15) 0.087 Uani 1 d DU . .
C30_3 C 0.94691(19) 0.34817(14) -0.00332(18) 0.101 Uani 1 d DU . .
H30_3 H 0.9470 0.3571 0.0247 0.121 Uiso 1 calc R . .
C31_3 C 0.9431(2) 0.37894(12) -0.03429(16) 0.107 Uani 1 d DU . .
C32_3 C 0.9369(2) 0.36239(16) -0.07837(16) 0.105 Uani 1 d DU . .
H32_3 H 0.9305 0.3816 -0.1004 0.126 Uiso 1 calc R . .
C33_3 C 0.9401(2) 0.31963(16) -0.08845(16) 0.091 Uani 1 d DU . .
C34_3 C 0.94730(19) 0.29005(16) -0.05508(16) 0.088 Uani 1 d DU . .
O5_3 O 0.95082(11) 0.24683(10) -0.06500(10) 0.083 Uani 1 d DU . .
C35_3 C 0.9333(2) 0.30361(19) -0.13559(17) 0.099 Uani 1 d DU . .
H35A_3 H 0.9441 0.2748 -0.1364 0.118 Uiso 1 calc R . .
H35B_3 H 0.9010 0.3011 -0.1482 0.118 Uiso 1 calc R . .
C36_3 C 0.9577(2) 0.33268(17) -0.16294(15) 0.101 Uani 1 d DU . .
C37_3 C 0.9359(2) 0.36631(16) -0.18440(16) 0.115 Uani 1 d DU . .
H37_3 H 0.9064 0.3704 -0.1815 0.138 Uiso 1 calc R . .
C38_3 C 0.9557(2) 0.39420(19) -0.20993(18) 0.132 Uani 1 d DU . .
C39_3 C 1.0009(2) 0.3862(2) -0.2132(2) 0.135 Uani 1 d DU . .
H39_3 H 1.0155 0.4043 -0.2299 0.162 Uiso 1 calc R . .
C40_3 C 1.0239(2) 0.3531(2) -0.19287(19) 0.111 Uani 1 d DU . .
C41_3 C 1.0014(2) 0.32663(18) -0.16761(17) 0.098 Uani 1 d DU . .
O6_3 O 1.02465(14) 0.29289(11) -0.14624(12) 0.099 Uani 1 d DU . .
C42_3 C 1.0715(3) 0.3470(2) -0.1973(2) 0.117 Uani 1 d DU . .
H42A_3 H 1.0741 0.3532 -0.2263 0.141 Uiso 1 calc R . .
H42B_3 H 1.0774 0.3168 -0.1929 0.141 Uiso 1 calc R . .
C43_3 C 1.1390(2) 0.28882(18) -0.12503(19) 0.096 Uani 1 d U . .
H43A_3 H 1.1094 0.2969 -0.1216 0.116 Uiso 1 calc R . .
H43B_3 H 1.1591 0.2899 -0.0969 0.116 Uiso 1 calc R . .
C44_3 C 1.13480(19) 0.24354(18) -0.14498(19) 0.096 Uani 1 d U . .
N45_3 N 1.12157(15) 0.21079(13) -0.12180(15) 0.091 Uani 1 d U . .
C46_3 C 1.11590(19) 0.17010(17) -0.13959(17) 0.089 Uani 1 d U . .
C47_3 C 1.1210(2) 0.1599(2) -0.1797(2) 0.106 Uani 1 d U . .
H47_3 H 1.1159 0.1314 -0.1906 0.127 Uiso 1 calc R . .
C48_3 C 1.1343(3) 0.1936(2) -0.2043(2) 0.117 Uani 1 d U . .
H48_3 H 1.1390 0.1875 -0.2316 0.140 Uiso 1 calc R . .
C49_3 C 1.1402(2) 0.2364(2) -0.1873(2) 0.108 Uani 1 d U . .
H49_3 H 1.1474 0.2594 -0.2035 0.130 Uiso 1 calc R . .
C50_3 C 1.10062(19) 0.13477(16) -0.11228(17) 0.088 Uani 1 d U . .
H50A_3 H 1.0676 0.1316 -0.1175 0.106 Uiso 1 calc R . .
H50B_3 H 1.1113 0.1073 -0.1197 0.106 Uiso 1 calc R . .
C51_3 C 1.15813(19) 0.26614(16) 0.04101(16) 0.086 Uani 1 d U . .
H51A_3 H 1.1616 0.2886 0.0211 0.103 Uiso 1 calc R . .
H51B_3 H 1.1259 0.2578 0.0379 0.103 Uiso 1 calc R . .
C52_3 C 1.18301(18) 0.22731(15) 0.03198(17) 0.086 Uani 1 d U . .
N53_3 N 1.16639(13) 0.20325(13) -0.00523(14) 0.085 Uani 1 d U . .
C54_3 C 1.18915(18) 0.16941(16) -0.01459(18) 0.086 Uani 1 d U . .
C55_3 C 1.2294(2) 0.1592(2) 0.0126(2) 0.100 Uani 1 d U . .
H55_3 H 1.2445 0.1357 0.0056 0.120 Uiso 1 calc R . .
C56_3 C 1.2466(2) 0.1836(2) 0.0494(2) 0.111 Uani 1 d U . .
H56_3 H 1.2738 0.1776 0.0672 0.133 Uiso 1 calc R . .
C57_3 C 1.2220(2) 0.21802(19) 0.0596(2) 0.102 Uani 1 d U . .
H57_3 H 1.2323 0.2344 0.0850 0.122 Uiso 1 calc R . .
C58_3 C 1.16983(18) 0.14369(17) -0.05487(19) 0.092 Uani 1 d U . .
H58A_3 H 1.1764 0.1135 -0.0512 0.110 Uiso 1 calc R . .
H58B_3 H 1.1838 0.1547 -0.0777 0.110 Uiso 1 calc R . .
C59_3 C 0.99801(17) 0.23729(16) -0.06029(18) 0.084 Uani 1 d U . .
H59A_3 H 1.0169 0.2560 -0.0377 0.101 Uiso 1 calc R . .
H59B_3 H 1.0080 0.2429 -0.0867 0.101 Uiso 1 calc R . .
C60_3 C 1.00309(17) 0.19142(15) -0.04983(15) 0.079 Uani 1 d U . .
N61_3 N 1.04434(14) 0.17623(12) -0.04956(13) 0.082 Uani 1 d U . .
C62_3 C 1.05066(18) 0.13412(15) -0.03884(16) 0.081 Uani 1 d U . .
C63_3 C 1.01676(18) 0.10763(16) -0.02790(16) 0.084 Uani 1 d U . .
H63_3 H 1.0218 0.0791 -0.0210 0.100 Uiso 1 calc R . .
C64_3 C 0.97496(19) 0.12350(16) -0.02715(16) 0.088 Uani 1 d U . .
H64_3 H 0.9522 0.1058 -0.0189 0.106 Uiso 1 calc R . .
C65_3 C 0.96708(17) 0.16589(15) -0.03867(15) 0.077 Uani 1 d U . .
H65_3 H 0.9391 0.1769 -0.0390 0.093 Uiso 1 calc R . .
C66_3 C 1.09729(18) 0.11945(16) -0.03843(18) 0.086 Uani 1 d U . .
H66A_3 H 1.1155 0.1220 -0.0095 0.104 Uiso 1 calc R . .
H66B_3 H 1.0948 0.0892 -0.0483 0.104 Uiso 1 calc R . .
N67_3 N 1.11937(15) 0.14664(13) -0.06673(14) 0.088 Uani 1 d U . .
C68_3 C 1.2438(3) 0.2887(2) -0.0309(3) 0.125 Uani 1 d U . .
H68A_3 H 1.2274 0.2607 -0.0375 0.163 Uiso 1 calc R . .
H68B_3 H 1.2653 0.2880 -0.0041 0.163 Uiso 1 calc R . .
H68C_3 H 1.2598 0.2959 -0.0531 0.163 Uiso 1 calc R . .
C69_3 C 1.0475(2) 0.21131(15) 0.06022(18) 0.093 Uani 1 d U . .
H69A_3 H 1.0620 0.1956 0.0411 0.121 Uiso 1 calc R . .
H69B_3 H 1.0166 0.1996 0.0571 0.121 Uiso 1 calc R . .
H69C_3 H 1.0636 0.2086 0.0892 0.121 Uiso 1 calc R . .
C70_3 C 1.0172(2) 0.25363(19) -0.1728(2) 0.113 Uani 1 d U . .
H70A_3 H 1.0338 0.2313 -0.1578 0.147 Uiso 1 calc R . .
H70B_3 H 1.0276 0.2589 -0.1988 0.147 Uiso 1 calc R . .
H70C_3 H 0.9853 0.2445 -0.1796 0.147 Uiso 1 calc R . .
C71_3 C 1.12298(19) 0.49563(13) -0.12916(15) 0.150 Uani 1 d DU . .
C72_3 C 1.1210(3) 0.5177(2) -0.1727(2) 0.177 Uani 1 d DU . .
H72A_3 H 1.1178 0.5482 -0.1690 0.231 Uiso 1 calc R . .
H72B_3 H 1.0954 0.5048 -0.1935 0.231 Uiso 1 calc R . .
H72C_3 H 1.1485 0.5138 -0.1825 0.231 Uiso 1 calc R . .
C73_3 C 1.1605(3) 0.5215(2) -0.0949(2) 0.168 Uani 1 d DU . .
H73A_3 H 1.1549 0.5518 -0.0950 0.219 Uiso 1 calc R . .
H73B_3 H 1.1898 0.5181 -0.1014 0.219 Uiso 1 calc R . .
H73C_3 H 1.1600 0.5106 -0.0671 0.219 Uiso 1 calc R . .
C74_3 C 1.0763(2) 0.4998(2) -0.1162(3) 0.173 Uani 1 d DU . .
H74A_3 H 1.0751 0.5289 -0.1053 0.225 Uiso 1 calc R . .
H74B_3 H 1.0731 0.4796 -0.0945 0.225 Uiso 1 calc R . .
H74C_3 H 1.0521 0.4935 -0.1409 0.225 Uiso 1 calc R . .
C75_3 C 1.3017(2) 0.49009(15) 0.01644(17) 0.175 Uani 1 d DU . .
C76_3 C 1.2720(3) 0.5173(3) 0.0401(3) 0.201 Uani 1 d DU . .
H76A_3 H 1.2851 0.5468 0.0446 0.262 Uiso 1 calc R . .
H76B_3 H 1.2711 0.5051 0.0673 0.262 Uiso 1 calc R . .
H76C_3 H 1.2417 0.5168 0.0231 0.262 Uiso 1 calc R . .
C77_3 C 1.3485(2) 0.4872(3) 0.0476(3) 0.208 Uani 1 d DU . .
H77A_3 H 1.3584 0.5149 0.0621 0.271 Uiso 1 calc R . .
H77B_3 H 1.3706 0.4790 0.0317 0.271 Uiso 1 calc R . .
H77C_3 H 1.3455 0.4658 0.0683 0.271 Uiso 1 calc R . .
C78_3 C 1.3104(3) 0.5160(3) -0.0226(2) 0.207 Uani 1 d DU . .
H78A_3 H 1.3318 0.5405 -0.0127 0.269 Uiso 1 calc R . .
H78B_3 H 1.2823 0.5258 -0.0379 0.269 Uiso 1 calc R . .
H78C_3 H 1.3226 0.4974 -0.0413 0.269 Uiso 1 calc R . .
C79_3 C 1.15132(14) 0.45475(11) 0.13390(13) 0.122 Uani 1 d DU . .
C80_3 C 1.10087(15) 0.46671(18) 0.1236(2) 0.131 Uani 1 d DU . .
H80A_3 H 1.0994 0.4960 0.1339 0.170 Uiso 1 calc R . .
H80B_3 H 1.0828 0.4472 0.1375 0.170 Uiso 1 calc R . .
H80C_3 H 1.0893 0.4643 0.0932 0.170 Uiso 1 calc R . .
C81_3 C 1.1802(2) 0.49048(15) 0.1155(2) 0.143 Uani 1 d DU . .
H81A_3 H 1.1710 0.5186 0.1220 0.186 Uiso 1 calc R . .
H81B_3 H 1.1755 0.4859 0.0851 0.186 Uiso 1 calc R . .
H81C_3 H 1.2119 0.4890 0.1282 0.186 Uiso 1 calc R . .
C82_3 C 1.1677(3) 0.4572(2) 0.18359(13) 0.147 Uani 1 d DU . .
H82A_3 H 1.1644 0.4858 0.1945 0.191 Uiso 1 calc R . .
H82B_3 H 1.1991 0.4509 0.1910 0.191 Uiso 1 calc R . .
H82C_3 H 1.1495 0.4362 0.1959 0.191 Uiso 1 calc R . .
C83_3 C 0.96588(13) 0.35063(12) 0.16585(11) 0.103 Uani 1 d DU . .
C84_3 C 0.91413(13) 0.3552(2) 0.14872(19) 0.124 Uani 1 d DU . .
H84A_3 H 0.9014 0.3674 0.1711 0.162 Uiso 1 calc R . .
H84B_3 H 0.8989 0.3271 0.1396 0.162 Uiso 1 calc R . .
H84C_3 H 0.9102 0.3740 0.1250 0.162 Uiso 1 calc R . .
C85_3 C 0.9894(2) 0.39725(13) 0.1775(2) 0.133 Uani 1 d DU . .
H85A_3 H 0.9742 0.4120 0.1966 0.174 Uiso 1 calc R . .
H85B_3 H 0.9878 0.4131 0.1519 0.174 Uiso 1 calc R . .
H85C_3 H 1.0208 0.3953 0.1912 0.174 Uiso 1 calc R . .
C86_3 C 0.9709(2) 0.3256(2) 0.20808(14) 0.130 Uani 1 d DU . .
H86A_3 H 0.9601 0.3423 0.2291 0.169 Uiso 1 calc R . .
H86B_3 H 1.0024 0.3209 0.2187 0.169 Uiso 1 calc R . .
H86C_3 H 0.9534 0.2980 0.2025 0.169 Uiso 1 calc R . .
C87_3 C 0.93695(17) 0.42540(11) -0.02655(13) 0.136 Uani 1 d DU . .
C88_3 C 0.9692(3) 0.45531(17) -0.0477(2) 0.147 Uani 1 d DU . .
H88A_3 H 0.9687 0.4849 -0.0380 0.191 Uiso 1 calc R . .
H88B_3 H 0.9591 0.4528 -0.0783 0.191 Uiso 1 calc R . .
H88C_3 H 0.9997 0.4466 -0.0399 0.191 Uiso 1 calc R . .
C89_3 C 0.8872(2) 0.4363(2) -0.0458(3) 0.175 Uani 1 d DU . .
H89A_3 H 0.8840 0.4664 -0.0397 0.227 Uiso 1 calc R . .
H89B_3 H 0.8663 0.4185 -0.0332 0.227 Uiso 1 calc R . .
H89C_3 H 0.8806 0.4306 -0.0762 0.227 Uiso 1 calc R . .
C90_3 C 0.9474(3) 0.43868(18) 0.02207(13) 0.144 Uani 1 d DU . .
H90A_3 H 0.9425 0.4688 0.0257 0.188 Uiso 1 calc R . .
H90B_3 H 0.9785 0.4341 0.0345 0.188 Uiso 1 calc R . .
H90C_3 H 0.9275 0.4213 0.0360 0.188 Uiso 1 calc R . .
C91_3 C 0.93263(19) 0.43042(16) -0.23257(16) 0.164 Uani 1 d DU . .
C92_3 C 0.9576(3) 0.47527(17) -0.2151(3) 0.199 Uani 1 d DU . .
H92A_3 H 0.9436 0.4979 -0.2318 0.259 Uiso 1 calc R . .
H92B_3 H 0.9891 0.4756 -0.2171 0.259 Uiso 1 calc R . .
H92C_3 H 0.9557 0.4799 -0.1858 0.259 Uiso 1 calc R . .
C93_3 C 0.8824(2) 0.4308(3) -0.2272(3) 0.179 Uani 1 d DU . .
H93A_3 H 0.8693 0.4560 -0.2402 0.232 Uiso 1 calc R . .
H93B_3 H 0.8817 0.4316 -0.1973 0.232 Uiso 1 calc R . .
H93C_3 H 0.8652 0.4050 -0.2410 0.232 Uiso 1 calc R . .
C94_3 C 0.9319(3) 0.4269(3) -0.28144(16) 0.189 Uani 1 d DU . .
H94A_3 H 0.9169 0.4508 -0.2953 0.245 Uiso 1 calc R . .
H94B_3 H 0.9158 0.4000 -0.2934 0.245 Uiso 1 calc R . .
H94C_3 H 0.9626 0.4279 -0.2857 0.245 Uiso 1 calc R . .
Cu1_4 Cu 1.30896(3) 0.26153(2) 0.30921(2) 0.102 Uani 1 d U . .
O1_4 O 1.2934(2) 0.41885(13) 0.30848(15) 0.137 Uani 1 d DU . .
C1_4 C 1.3258(3) 0.44354(19) 0.3380(2) 0.128 Uani 1 d DU . .
C2_4 C 1.3659(3) 0.4587(2) 0.3279(2) 0.140 Uani 1 d DU . .
C3_4 C 1.3985(3) 0.4843(3) 0.3599(2) 0.156 Uani 1 d DU . .
H3_4 H 1.4262 0.4942 0.3538 0.187 Uiso 1 calc R . .
C4_4 C 1.3896(3) 0.4947(2) 0.3998(2) 0.157 Uani 1 d DU . .
C5_4 C 1.3472(2) 0.4778(3) 0.4079(3) 0.149 Uani 1 d DU . .
H5_4 H 1.3404 0.4837 0.4345 0.179 Uiso 1 calc R . .
C6_4 C 1.3159(3) 0.4530(2) 0.3775(2) 0.138 Uani 1 d DU . .
C7_4 C 1.3749(4) 0.4525(3) 0.2835(3) 0.163 Uani 1 d DU . .
H7_4 H 1.3520 0.4540 0.2592 0.195 Uiso 1 calc R . .
C8_4 C 1.4213(4) 0.4440(3) 0.2804(2) 0.176 Uani 1 d DU . .
C9_4 C 1.4526(3) 0.4803(4) 0.2785(3) 0.200 Uani 1 d DU . .
H9_4 H 1.4426 0.5081 0.2777 0.240 Uiso 1 calc R . .
C10_4 C 1.4979(3) 0.4748(3) 0.2777(3) 0.209 Uani 1 d DU . .
C11_4 C 1.5114(4) 0.4315(3) 0.2765(4) 0.204 Uani 1 d DU . .
H11_4 H 1.5417 0.4273 0.2767 0.245 Uiso 1 calc R . .
C12_4 C 1.4803(4) 0.3950(3) 0.2752(4) 0.187 Uani 1 d DU . .
C13_4 C 1.4368(4) 0.4029(3) 0.2792(3) 0.174 Uani 1 d DU . .
O2_4 O 1.4065(2) 0.36558(19) 0.28175(18) 0.159 Uani 1 d DU . .
C14_4 C 1.4945(4) 0.3502(4) 0.2773(4) 0.183 Uiso 1 d DU . .
H14A_4 H 1.4680 0.3305 0.2654 0.219 Uiso 1 calc R . .
H14B_4 H 1.5162 0.3475 0.2591 0.219 Uiso 1 calc R . .
C15_4 C 1.5147(3) 0.3360(3) 0.3194(3) 0.175 Uani 1 d DU . .
C16_4 C 1.5472(3) 0.3646(4) 0.3475(3) 0.196 Uani 1 d DU . .
H16_4 H 1.5546 0.3919 0.3381 0.235 Uiso 1 calc R . .
C17_4 C 1.5689(3) 0.3536(3) 0.3893(3) 0.196 Uani 1 d DU . .
C18_4 C 1.5566(3) 0.3126(3) 0.4044(4) 0.187 Uani 1 d DU . .
H18_4 H 1.5697 0.3050 0.4319 0.225 Uiso 1 calc R . .
C19_4 C 1.5235(3) 0.2825(4) 0.3767(4) 0.181 Uani 1 d DU . .
C20_4 C 1.5042(3) 0.2983(3) 0.3379(4) 0.168 Uani 1 d DU . .
O3_4 O 1.47439(18) 0.2650(2) 0.3108(2) 0.176 Uani 1 d DU . .
C21_4 C 1.5109(4) 0.2344(4) 0.3953(5) 0.205 Uani 1 d DU . .
H21A_4 H 1.4838 0.2215 0.3759 0.246 Uiso 1 calc R . .
H21B_4 H 1.5354 0.2164 0.3928 0.246 Uiso 1 calc R . .
C22_4 C 1.5040(4) 0.2309(3) 0.4336(4) 0.205 Uani 1 d DU . .
C23_4 C 1.5450(4) 0.2309(4) 0.4622(3) 0.226 Uani 1 d DU . .
H23_4 H 1.5723 0.2326 0.4528 0.271 Uiso 1 calc R . .
C24_4 C 1.5448(3) 0.2280(4) 0.5066(3) 0.219 Uani 1 d DU . .
C25_4 C 1.5015(3) 0.2240(5) 0.5171(4) 0.225 Uani 1 d DU . .
H25_4 H 1.5004 0.2225 0.5459 0.270 Uiso 1 calc R . .
C26_4 C 1.4583(4) 0.2221(5) 0.4858(4) 0.222 Uani 1 d DU . .
C27_4 C 1.4621(4) 0.2252(4) 0.4440(4) 0.199 Uani 1 d DU . .
C28_4 C 1.4092(4) 0.2170(4) 0.4975(4) 0.205 Uani 1 d DU . .
H28A_4 H 1.3879 0.2034 0.4729 0.246 Uiso 1 calc R . .
H28B_4 H 1.4107 0.1970 0.5206 0.246 Uiso 1 calc R . .
O4_4 O 1.4220(2) 0.22747(19) 0.4114(2) 0.184 Uani 1 d DU . .
C29_4 C 1.3891(3) 0.2589(3) 0.5111(2) 0.186 Uani 1 d DU . .
C30_4 C 1.4165(3) 0.2873(3) 0.5425(2) 0.184 Uani 1 d DU . .
H30_4 H 1.4460 0.2805 0.5544 0.221 Uiso 1 calc R . .
C31_4 C 1.4007(3) 0.3260(3) 0.5564(2) 0.191 Uani 1 d DU . .
C32_4 C 1.3556(3) 0.3351(4) 0.5376(2) 0.183 Uani 1 d DU . .
H32_4 H 1.3442 0.3601 0.5467 0.219 Uiso 1 calc R . .
C33_4 C 1.3279(3) 0.3077(3) 0.5057(2) 0.163 Uani 1 d DU . .
C34_4 C 1.3456(3) 0.2697(3) 0.4939(2) 0.155 Uani 1 d DU . .
O5_4 O 1.3163(2) 0.24117(19) 0.46311(16) 0.159 Uani 1 d DU . .
C35_4 C 1.2801(3) 0.3176(3) 0.4907(3) 0.166 Uani 1 d DU . .
H35A_4 H 1.2632 0.3100 0.5125 0.199 Uiso 1 calc R . .
H35B_4 H 1.2669 0.2997 0.4651 0.199 Uiso 1 calc R . .
C36_4 C 1.2750(3) 0.3646(3) 0.4808(3) 0.165 Uani 1 d DU . .
C37_4 C 1.2724(3) 0.3933(3) 0.5143(3) 0.193 Uani 1 d DU . .
H37_4 H 1.2751 0.3831 0.5418 0.231 Uiso 1 calc R . .
C38_4 C 1.2656(3) 0.4383(3) 0.5073(3) 0.204 Uani 1 d DU . .
C39_4 C 1.2655(3) 0.4523(3) 0.4663(2) 0.171 Uani 1 d DU . .
H39_4 H 1.2629 0.4816 0.4612 0.205 Uiso 1 calc R . .
C40_4 C 1.2691(3) 0.4242(3) 0.4322(3) 0.153 Uani 1 d DU . .
C41_4 C 1.2738(3) 0.3805(3) 0.4402(3) 0.144 Uani 1 d DU . .
O6_4 O 1.27575(16) 0.35132(16) 0.40549(14) 0.127 Uani 1 d DU . .
C42_4 C 1.2673(3) 0.4404(3) 0.3881(3) 0.150 Uani 1 d DU . .
H42A_4 H 1.2498 0.4657 0.3848 0.180 Uiso 1 calc R . .
H42B_4 H 1.2512 0.4181 0.3674 0.180 Uiso 1 calc R . .
C43_4 C 1.3033(3) 0.37350(19) 0.3096(2) 0.114 Uani 1 d U . .
H43A_4 H 1.2927 0.3596 0.3329 0.137 Uiso 1 calc R . .
H43B_4 H 1.3358 0.3710 0.3134 0.137 Uiso 1 calc R . .
C44_4 C 1.2777(2) 0.3520(2) 0.26583(19) 0.109 Uani 1 d U . .
N45_4 N 1.28069(17) 0.30796(15) 0.26351(14) 0.100 Uani 1 d U . .
C46_4 C 1.2597(2) 0.28740(19) 0.22555(18) 0.100 Uani 1 d U . .
C47_4 C 1.2382(2) 0.3080(2) 0.1917(2) 0.117 Uani 1 d U . .
H47_4 H 1.2257 0.2927 0.1659 0.140 Uiso 1 calc R . .
C48_4 C 1.2348(3) 0.3509(2) 0.1956(2) 0.128 Uani 1 d U . .
H48_4 H 1.2189 0.3651 0.1726 0.154 Uiso 1 calc R . .
C49_4 C 1.2549(3) 0.3746(2) 0.23352(19) 0.118 Uani 1 d U . .
H49_4 H 1.2527 0.4044 0.2364 0.142 Uiso 1 calc R . .
C50_4 C 1.2660(2) 0.23936(19) 0.22379(19) 0.106 Uani 1 d U . .
H50A_4 H 1.2412 0.2244 0.2030 0.127 Uiso 1 calc R . .
H50B_4 H 1.2944 0.2346 0.2151 0.127 Uiso 1 calc R . .
C51_4 C 1.4270(2) 0.2658(3) 0.3145(3) 0.144 Uani 1 d U . .
H51A_4 H 1.4137 0.2912 0.3015 0.173 Uiso 1 calc R . .
H51B_4 H 1.4245 0.2661 0.3443 0.173 Uiso 1 calc R . .
C52_4 C 1.4042(3) 0.2259(3) 0.2917(3) 0.139 Uani 1 d U . .
N53_4 N 1.3570(2) 0.21992(18) 0.2902(2) 0.125 Uani 1 d U . .
C54_4 C 1.3332(2) 0.1829(2) 0.2712(2) 0.116 Uani 1 d U . .
C55_4 C 1.3535(3) 0.1510(3) 0.2523(3) 0.145 Uani 1 d U . .
H55_4 H 1.3363 0.1264 0.2388 0.174 Uiso 1 calc R . .
C56_4 C 1.4010(3) 0.1566(3) 0.2538(4) 0.169 Uani 1 d U . .
H56_4 H 1.4158 0.1351 0.2426 0.202 Uiso 1 calc R . .
C57_4 C 1.4250(3) 0.1944(3) 0.2723(3) 0.164 Uani 1 d U . .
H57_4 H 1.4558 0.1990 0.2718 0.197 Uiso 1 calc R . .
C58_4 C 1.2854(2) 0.17869(19) 0.2698(2) 0.108 Uani 1 d U . .
H58A_4 H 1.2797 0.1655 0.2955 0.130 Uiso 1 calc R . .
H58B_4 H 1.2702 0.1600 0.2454 0.130 Uiso 1 calc R . .
C59_4 C 1.3144(3) 0.2521(2) 0.4194(2) 0.129 Uani 1 d U . .
H59A_4 H 1.3403 0.2414 0.4097 0.154 Uiso 1 calc R . .
H59B_4 H 1.3159 0.2834 0.4173 0.154 Uiso 1 calc R . .
C60_4 C 1.2717(3) 0.2324(2) 0.3921(2) 0.118 Uani 1 d U . .
N61_4 N 1.26603(18) 0.23492(15) 0.34988(15) 0.104 Uani 1 d U . .
C62_4 C 1.2251(2) 0.21836(18) 0.32483(19) 0.098 Uani 1 d U . .
C63_4 C 1.1915(2) 0.1974(2) 0.3409(2) 0.113 Uani 1 d U . .
H63_4 H 1.1653 0.1848 0.3228 0.135 Uiso 1 calc R . .
C64_4 C 1.1970(3) 0.1951(3) 0.3836(2) 0.132 Uani 1 d U . .
H64_4 H 1.1736 0.1824 0.3951 0.158 Uiso 1 calc R . .
C65_4 C 1.2368(3) 0.2114(2) 0.4105(2) 0.131 Uani 1 d U . .
H65_4 H 1.2410 0.2088 0.4400 0.158 Uiso 1 calc R . .
C66_4 C 1.2212(2) 0.2232(2) 0.27670(19) 0.102 Uani 1 d U . .
H66A_4 H 1.2010 0.1996 0.2610 0.122 Uiso 1 calc R . .
H66B_4 H 1.2083 0.2504 0.2683 0.122 Uiso 1 calc R . .
N67_4 N 1.26692(17) 0.22255(15) 0.26621(15) 0.101 Uani 1 d U . .
C68_4 C 1.3848(4) 0.3477(4) 0.2409(3) 0.177 Uani 1 d U . .
H68A_4 H 1.3647 0.3229 0.2441 0.231 Uiso 1 calc R . .
H68B_4 H 1.4073 0.3389 0.2258 0.231 Uiso 1 calc R . .
H68C_4 H 1.3674 0.3691 0.2251 0.231 Uiso 1 calc R . .
C69_4 C 1.4067(5) 0.1807(3) 0.3957(4) 0.205 Uani 1 d U . .
H69A_4 H 1.3789 0.1801 0.3745 0.266 Uiso 1 calc R . .
H69B_4 H 1.4018 0.1638 0.4194 0.266 Uiso 1 calc R . .
H69C_4 H 1.4298 0.1687 0.3834 0.266 Uiso 1 calc R . .
C70_4 C 1.2310(3) 0.3338(3) 0.3830(3) 0.141 Uani 1 d U . .
H70A_4 H 1.2339 0.3142 0.3602 0.183 Uiso 1 calc R . .
H70B_4 H 1.2134 0.3571 0.3715 0.183 Uiso 1 calc R . .
H70C_4 H 1.2159 0.3185 0.4026 0.183 Uiso 1 calc R . .
C71_4 C 1.4215(2) 0.5228(2) 0.43286(17) 0.181 Uani 1 d DU . .
C72_4 C 1.4269(4) 0.5031(3) 0.47787(19) 0.217 Uani 1 d DU . .
H72A_4 H 1.4523 0.5182 0.4972 0.281 Uiso 1 calc R . .
H72B_4 H 1.4320 0.4728 0.4756 0.281 Uiso 1 calc R . .
H72C_4 H 1.3996 0.5061 0.4885 0.281 Uiso 1 calc R . .
C73_4 C 1.4041(3) 0.5689(2) 0.4365(3) 0.224 Uani 1 d DU . .
H73A_4 H 1.4130 0.5800 0.4656 0.292 Uiso 1 calc R . .
H73B_4 H 1.3715 0.5669 0.4277 0.292 Uiso 1 calc R . .
H73C_4 H 1.4171 0.5881 0.4183 0.292 Uiso 1 calc R . .
C74_4 C 1.4698(2) 0.5290(4) 0.4225(3) 0.219 Uani 1 d DU . .
H74A_4 H 1.4872 0.5526 0.4400 0.285 Uiso 1 calc R . .
H74B_4 H 1.4670 0.5353 0.3928 0.285 Uiso 1 calc R . .
H74C_4 H 1.4850 0.5028 0.4281 0.285 Uiso 1 calc R . .
C75_4 C 1.5319(2) 0.5123(2) 0.2771(2) 0.226 Uani 1 d DU . .
C76_4 C 1.5107(3) 0.5565(3) 0.2802(4) 0.219 Uani 1 d DU . .
H76A_4 H 1.5346 0.5792 0.2894 0.284 Uiso 1 calc R . .
H76B_4 H 1.4913 0.5549 0.3005 0.284 Uiso 1 calc R . .
H76C_4 H 1.4932 0.5628 0.2526 0.284 Uiso 1 calc R . .
C77_4 C 1.5503(4) 0.5111(4) 0.2350(3) 0.222 Uani 1 d DU . .
H77A_4 H 1.5773 0.5305 0.2384 0.289 Uiso 1 calc R . .
H77B_4 H 1.5275 0.5199 0.2118 0.289 Uiso 1 calc R . .
H77C_4 H 1.5574 0.4820 0.2290 0.289 Uiso 1 calc R . .
C78_4 C 1.5732(3) 0.5115(4) 0.3156(3) 0.228 Uani 1 d DU . .
H78A_4 H 1.5987 0.5291 0.3098 0.296 Uiso 1 calc R . .
H78B_4 H 1.5813 0.4822 0.3197 0.296 Uiso 1 calc R . .
H78C_4 H 1.5651 0.5228 0.3410 0.296 Uiso 1 calc R . .
C79_4 C 1.6062(2) 0.3833(2) 0.4153(2) 0.213 Uani 1 d DU . .
C80_4 C 1.5903(4) 0.4298(2) 0.4204(4) 0.234 Uani 1 d DU . .
H80A_4 H 1.6130 0.4468 0.4411 0.304 Uiso 1 calc R . .
H80B_4 H 1.5620 0.4277 0.4299 0.304 Uiso 1 calc R . .
H80C_4 H 1.5861 0.4434 0.3933 0.304 Uiso 1 calc R . .
C81_4 C 1.6483(3) 0.3879(4) 0.3940(3) 0.226 Uani 1 d DU . .
H81A_4 H 1.6753 0.3952 0.4156 0.293 Uiso 1 calc R . .
H81B_4 H 1.6444 0.4104 0.3737 0.293 Uiso 1 calc R . .
H81C_4 H 1.6511 0.3608 0.3796 0.293 Uiso 1 calc R . .
C82_4 C 1.6224(4) 0.3663(3) 0.4609(3) 0.217 Uani 1 d DU . .
H82A_4 H 1.6404 0.3891 0.4792 0.282 Uiso 1 calc R . .
H82B_4 H 1.6406 0.3422 0.4594 0.282 Uiso 1 calc R . .
H82C_4 H 1.5964 0.3571 0.4724 0.282 Uiso 1 calc R . .
C83_4 C 1.5876(2) 0.2267(2) 0.5387(2) 0.225 Uani 1 d DU . .
C84_4 C 1.5834(4) 0.2459(4) 0.5831(3) 0.237 Uani 1 d DU . .
H84A_4 H 1.6102 0.2409 0.6041 0.308 Uiso 1 calc R . .
H84B_4 H 1.5571 0.2321 0.5912 0.308 Uiso 1 calc R . .
H84C_4 H 1.5804 0.2766 0.5814 0.308 Uiso 1 calc R . .
C85_4 C 1.6281(3) 0.2530(4) 0.5250(4) 0.234 Uani 1 d DU . .
H85A_4 H 1.6523 0.2596 0.5496 0.304 Uiso 1 calc R . .
H85B_4 H 1.6178 0.2796 0.5128 0.304 Uiso 1 calc R . .
H85C_4 H 1.6389 0.2361 0.5041 0.304 Uiso 1 calc R . .
C86_4 C 1.6017(4) 0.1793(3) 0.5453(4) 0.245 Uani 1 d DU . .
H86A_4 H 1.6232 0.1782 0.5720 0.318 Uiso 1 calc R . .
H86B_4 H 1.6154 0.1702 0.5223 0.318 Uiso 1 calc R . .
H86C_4 H 1.5751 0.1602 0.5458 0.318 Uiso 1 calc R . .
C87_4 C 1.4285(2) 0.3540(2) 0.5924(2) 0.224 Uani 1 d DU . .
C88_4 C 1.4298(4) 0.4028(2) 0.5808(3) 0.226 Uani 1 d DU . .
H88A_4 H 1.4532 0.4192 0.6013 0.294 Uiso 1 calc R . .
H88B_4 H 1.4008 0.4138 0.5812 0.294 Uiso 1 calc R . .
H88C_4 H 1.4361 0.4054 0.5527 0.294 Uiso 1 calc R . .
C89_4 C 1.4786(3) 0.3412(4) 0.6038(4) 0.249 Uani 1 d DU . .
H89A_4 H 1.4941 0.3561 0.6301 0.324 Uiso 1 calc R . .
H89B_4 H 1.4938 0.3493 0.5812 0.324 Uiso 1 calc R . .
H89C_4 H 1.4787 0.3104 0.6070 0.324 Uiso 1 calc R . .
C90_4 C 1.4084(4) 0.3502(4) 0.6334(2) 0.227 Uani 1 d DU . .
H90A_4 H 1.4315 0.3598 0.6581 0.295 Uiso 1 calc R . .
H90B_4 H 1.3982 0.3205 0.6362 0.295 Uiso 1 calc R . .
H90C_4 H 1.3832 0.3680 0.6312 0.295 Uiso 1 calc R . .
C91_4 C 1.2654(2) 0.4683(2) 0.5444(2) 0.202 Uani 1 d DU . .
C92_4 C 1.3099(3) 0.4671(4) 0.5793(3) 0.224 Uani 1 d DU . .
H92A_4 H 1.3083 0.4858 0.6034 0.291 Uiso 1 calc R . .
H92B_4 H 1.3356 0.4769 0.5677 0.291 Uiso 1 calc R . .
H92C_4 H 1.3132 0.4379 0.5884 0.291 Uiso 1 calc R . .
C93_4 C 1.2614(4) 0.5161(2) 0.5306(3) 0.217 Uani 1 d DU . .
H93A_4 H 1.2496 0.5324 0.5514 0.282 Uiso 1 calc R . .
H93B_4 H 1.2412 0.5165 0.5031 0.282 Uiso 1 calc R . .
H93C_4 H 1.2910 0.5289 0.5290 0.282 Uiso 1 calc R . .
C94_4 C 1.2245(3) 0.4554(4) 0.5657(3) 0.220 Uani 1 d DU . .
H94A_4 H 1.2324 0.4640 0.5956 0.286 Uiso 1 calc R . .
H94B_4 H 1.2175 0.4245 0.5625 0.286 Uiso 1 calc R . .
H94C_4 H 1.1984 0.4698 0.5521 0.286 Uiso 1 calc R . .
N1_5 N 0.94371(13) 0.07990(12) 0.25668(12) 0.075 Uani 1 d DU . .
C2_5 C 0.95215(16) 0.07477(15) 0.29180(14) 0.077 Uani 1 d DU . .
C3_5 C 0.96945(16) 0.07320(15) 0.33789(15) 0.090 Uani 1 d DU . .
C4_5 C 1.00742(19) 0.04870(19) 0.35179(17) 0.099 Uani 1 d DU . .
H4_5 H 1.0201 0.0338 0.3321 0.118 Uiso 1 calc R . .
C5_5 C 1.0251(2) 0.0474(2) 0.39504(18) 0.110 Uani 1 d DU . .
H5_5 H 1.0501 0.0315 0.4049 0.132 Uiso 1 calc R . .
C6_5 C 1.0056(2) 0.0700(2) 0.4241(2) 0.117 Uani 1 d DU . .
H6_5 H 1.0176 0.0690 0.4533 0.141 Uiso 1 calc R . .
C7_5 C 0.9687(2) 0.0938(2) 0.41002(18) 0.115 Uani 1 d DU . .
H7_5 H 0.9565 0.1094 0.4296 0.138 Uiso 1 calc R . .
C8_5 C 0.9497(2) 0.0944(2) 0.36639(17) 0.103 Uani 1 d DU . .
H8_5 H 0.9239 0.1092 0.3568 0.124 Uiso 1 calc R . .
N1_6 N 0.7183(4) 0.0658(5) -0.1196(4) 0.079 Uani 0.50 d PDU A 1
C2_6 C 0.6830(4) 0.0579(5) -0.1144(4) 0.079 Uani 0.50 d PDU A 1
C3_6 C 0.6426(3) 0.0501(3) -0.0974(2) 0.090 Uani 0.50 d PDU A 1
C4_6 C 0.6211(4) 0.0074(4) -0.1037(4) 0.120 Uani 0.50 d PDU A 1
H4_6 H 0.6329 -0.0140 -0.1182 0.128 Uiso 0.50 calc PR A 1
C5_6 C 0.5829(5) -0.0016(5) -0.0880(4) 0.123 Uani 0.50 d PDU A 1
H5_6 H 0.5688 -0.0296 -0.0911 0.148 Uiso 0.50 calc PR A 1
C6_6 C 0.5645(4) 0.0316(5) -0.0669(4) 0.130 Uani 0.50 d PDU A 1
H6_6 H 0.5375 0.0253 -0.0577 0.154 Uiso 0.50 calc PR A 1
C7_6 C 0.5854(4) 0.0720(4) -0.0600(4) 0.117 Uani 0.50 d PDU A 1
H7_6 H 0.5732 0.0934 -0.0458 0.141 Uiso 0.50 calc PR A 1
C8_6 C 0.6256(3) 0.0813(4) -0.0743(3) 0.098 Uani 0.50 d PDU A 1
H8_6 H 0.6412 0.1086 -0.0683 0.118 Uiso 0.50 calc PR A 1
N1_6 N 0.7178(5) 0.0678(6) -0.1135(4) 0.081 Uani 0.50 d PDU A 2
C2_6 C 0.6832(4) 0.0598(5) -0.1075(4) 0.079 Uani 0.50 d PDU A 2
C3_6 C 0.6367(3) 0.0434(3) -0.1094(3) 0.091 Uani 0.50 d PDU A 2
C4_6 C 0.6016(4) 0.0492(4) -0.1432(4) 0.122 Uani 0.50 d PDU A 2
H4_6 H 0.6080 0.0638 -0.1666 0.147 Uiso 1 calc R A 2
C5_6 C 0.5571(4) 0.0340(5) -0.1440(4) 0.129 Uani 0.50 d PDU A 2
H5_6 H 0.5338 0.0394 -0.1670 0.154 Uiso 1 calc R A 2
C6_6 C 0.5480(5) 0.0110(5) -0.1101(4) 0.136 Uani 0.50 d PDU A 2
H6_6 H 0.5182 0.0005 -0.1104 0.163 Uiso 1 calc R A 2
C7_6 C 0.5827(5) 0.0028(6) -0.0751(5) 0.134 Uani 0.50 d PDU A 2
H7_6 H 0.5765 -0.0128 -0.0522 0.161 Uiso 1 calc R A 2
C8_6 C 0.6264(4) 0.0189(5) -0.0760(4) 0.121 Uani 0.50 d PDU A 2
H8_6 H 0.6500 0.0132 -0.0535 0.145 Uiso 1 calc R A 2
N1_7 N 1.09686(14) 0.26851(13) -0.04870(14) 0.086 Uani 1 d DU . .
C2_7 C 1.09330(18) 0.30358(16) -0.04143(16) 0.085 Uani 1 d DU . .
C3_7 C 1.09299(17) 0.34712(16) -0.02451(15) 0.096 Uani 1 d DU . .
C4_7 C 1.0688(2) 0.35567(19) 0.00729(19) 0.108 Uani 1 d DU . .
H4_7 H 1.0522 0.3329 0.0170 0.130 Uiso 1 calc R . .
C5_7 C 1.0691(3) 0.3966(2) 0.0244(2) 0.130 Uani 1 d DU . .
H5_7 H 1.0528 0.4021 0.0455 0.156 Uiso 1 calc R . .
C6_7 C 1.0944(3) 0.4302(2) 0.0094(2) 0.127 Uani 1 d DU . .
H6_7 H 1.0955 0.4583 0.0211 0.153 Uiso 1 calc R . .
C7_7 C 1.1176(3) 0.4227(2) -0.0220(2) 0.130 Uani 1 d DU . .
H7_7 H 1.1333 0.4457 -0.0323 0.156 Uiso 1 calc R . .
C8_7 C 1.1178(3) 0.3806(2) -0.0387(2) 0.123 Uani 1 d DU . .
H8_7 H 1.1346 0.3751 -0.0593 0.148 Uiso 1 calc R . .
N1_8 N 1.35102(17) 0.29994(15) 0.35147(14) 0.097 Uani 1 d DU . .
C2_8 C 1.3766(2) 0.32118(18) 0.37545(18) 0.099 Uani 1 d DU . .
C3_8 C 1.4142(2) 0.3442(2) 0.4041(2) 0.133 Uani 1 d DU . .
C4_8 C 1.4309(3) 0.3342(3) 0.4438(3) 0.181 Uani 1 d DU . .
H4_8 H 1.4163 0.3109 0.4547 0.218 Uiso 1 calc R . .
C5_8 C 1.4687(4) 0.3559(4) 0.4707(3) 0.190 Uani 1 d DU . .
H5_8 H 1.4786 0.3476 0.4987 0.228 Uiso 1 calc R . .
C6_8 C 1.4905(5) 0.3895(4) 0.4548(4) 0.212 Uani 1 d DU . .
H6_8 H 1.5177 0.4028 0.4707 0.255 Uiso 1 calc R . .
C7_8 C 1.4718(4) 0.4043(4) 0.4140(4) 0.218 Uani 1 d DU . .
H7_8 H 1.4824 0.4311 0.4056 0.261 Uiso 1 calc R . .
C8_8 C 1.4377(3) 0.3791(3) 0.3865(4) 0.182 Uani 1 d DU . .
H8_8 H 1.4303 0.3845 0.3574 0.218 Uiso 1 calc R . .
Cl1_11 Cl 0.82673(4) -0.03700(4) 0.11500(4) 0.084 Uani 1 d DU . .
O1_11 O 0.81054(12) 0.00562(11) 0.11833(12) 0.092 Uani 1 d DU . .
O2_11 O 0.78810(14) -0.06873(13) 0.10477(13) 0.109 Uani 1 d DU . .
O3_11 O 0.85272(13) -0.03804(12) 0.08275(13) 0.101 Uani 1 d DU . .
O4_11 O 0.85439(14) -0.04877(13) 0.15504(12) 0.106 Uani 1 d DU . .
Cl1_12 Cl 0.86427(4) 0.17143(4) 0.02007(4) 0.083 Uani 1 d DU . .
O1_12 O 0.90169(15) 0.14402(16) 0.02647(14) 0.120 Uani 1 d DU . .
O2_12 O 0.82448(13) 0.14750(14) 0.02695(14) 0.112 Uani 1 d DU . .
O3_12 O 0.85787(14) 0.18890(14) -0.02086(12) 0.109 Uani 1 d DU . .
O4_12 O 0.87540(17) 0.20655(15) 0.05287(13) 0.121 Uani 1 d DU . .
Cl1_13 Cl 0.96118(5) 0.14273(4) -0.17271(4) 0.092 Uani 1 d DU . .
O1_13 O 1.00509(14) 0.15127(13) -0.18277(15) 0.109 Uani 1 d DU . .
O2_13 O 0.94456(19) 0.18160(17) -0.1561(2) 0.147 Uani 1 d DU . .
O3_13 O 0.96057(19) 0.11115(18) -0.14381(19) 0.148 Uani 1 d DU . .
O4_13 O 0.92770(19) 0.1352(2) -0.21273(18) 0.160 Uani 1 d DU . .
Cl1_14 Cl 1.07798(6) 0.06882(6) 0.07810(6) 0.116 Uani 1 d DU . .
O1_14 O 1.04411(16) 0.04326(14) 0.04758(14) 0.120 Uani 1 d DU . .
O2_14 O 1.0959(2) 0.04289(19) 0.11212(18) 0.149 Uani 1 d DU . .
O3_14 O 1.11377(18) 0.0849(2) 0.0588(2) 0.150 Uani 1 d DU . .
O4_14 O 1.0570(2) 0.10491(18) 0.0928(2) 0.159 Uani 1 d DU . .
Cl1_15 Cl 1.13065(7) 0.30933(7) 0.26867(7) 0.139 Uani 1 d DU . .
O1_15 O 1.1333(2) 0.27556(19) 0.23806(19) 0.155 Uani 1 d DU . .
O2_15 O 1.1743(2) 0.3252(2) 0.2867(3) 0.189 Uani 1 d DU . .
O3_15 O 1.1049(3) 0.3417(3) 0.2469(3) 0.228 Uani 1 d DU . .
O4_15 O 1.1035(3) 0.2911(3) 0.2963(3) 0.219 Uani 1 d DU . .
Cl1_16 Cl 1.34199(8) 0.24900(8) 0.14153(8) 0.152 Uani 1 d DU . .
O1_16 O 1.3058(2) 0.2173(2) 0.1440(2) 0.157 Uani 1 d DU . .
O2_16 O 1.3621(2) 0.2633(3) 0.1832(2) 0.189 Uani 1 d DU . .
O3_16 O 1.3731(3) 0.2280(3) 0.1210(3) 0.196 Uani 1 d DU . .
O4_16 O 1.3225(3) 0.2789(3) 0.1110(3) 0.229 Uani 1 d DU . .
Cl1_17 Cl 1.28174(9) 0.08960(7) 0.35194(8) 0.152 Uani 1 d DU . .
O1_17 O 1.2491(2) 0.0947(2) 0.3124(2) 0.161 Uani 1 d DU . .
O2_17 O 1.3038(3) 0.1288(2) 0.3690(2) 0.182 Uani 1 d DU . .
O3_17 O 1.2580(3) 0.0697(3) 0.3817(3) 0.239 Uani 1 d DU . .
O4_17 O 1.3113(4) 0.0614(3) 0.3393(3) 0.244 Uani 1 d DU . .
Cl1_18 Cl 0.65132(10) 0.16773(11) 0.17331(11) 0.182 Uani 1 d DU . .
O1_18 O 0.6559(3) 0.1471(3) 0.1355(2) 0.201 Uani 1 d DU . .
O2_18 O 0.6377(3) 0.2127(3) 0.1658(3) 0.225 Uani 1 d DU . .
O3_18 O 0.6155(3) 0.1469(3) 0.1896(3) 0.217 Uani 1 d DU . .
O4_18 O 0.6937(3) 0.1666(3) 0.2056(3) 0.219 Uani 1 d DU . .
N1_19 N 0.8777(3) 0.2271(3) 0.1863(3) 0.113 Uani 0.60 d PDU . .
C2_19 C 0.8457(4) 0.2353(3) 0.1656(4) 0.112 Uani 0.60 d PDU . .
C3_19 C 0.8036(3) 0.2430(2) 0.1395(4) 0.127 Uani 0.60 d PDU . .
C4_19 C 0.7622(4) 0.2441(4) 0.1539(5) 0.158 Uani 0.60 d PDU . .
H4_19 H 0.7617 0.2394 0.1824 0.190 Uiso 0.60 calc PR . .
C5_19 C 0.7227(5) 0.2523(5) 0.1255(6) 0.171 Uani 0.60 d PDU . .
H5_19 H 0.6955 0.2534 0.1349 0.205 Uiso 0.60 calc PR . .
C6_19 C 0.7239(5) 0.2585(5) 0.0840(6) 0.175 Uani 0.60 d PDU . .
H6_19 H 0.6967 0.2637 0.0655 0.209 Uiso 0.60 calc PR . .
C7_19 C 0.7616(6) 0.2580(5) 0.0673(5) 0.180 Uani 0.60 d PDU . .
H7_19 H 0.7612 0.2630 0.0386 0.216 Uiso 0.60 calc PR . .
C8_19 C 0.8013(5) 0.2493(4) 0.0963(4) 0.149 Uani 0.60 d PDU . .
H8_19 H 0.8278 0.2476 0.0860 0.179 Uiso 0.60 calc PR . .
N1_20 N 0.6200(10) -0.0638(10) 0.2511(9) 0.227 Uani 0.40 d PDU . .
C2_20 C 0.6445(6) -0.0485(8) 0.2336(7) 0.168 Uani 0.40 d PDU . .
C3_20 C 0.6659(4) -0.0238(4) 0.2055(4) 0.111 Uani 0.40 d PDU . .
C4_20 C 0.6796(4) -0.0436(4) 0.1705(4) 0.106 Uani 0.40 d PDU . .
H4_20 H 0.6734 -0.0733 0.1645 0.127 Uiso 0.40 calc PR . .
C5_20 C 0.7024(4) -0.0187(4) 0.1454(4) 0.096 Uani 0.40 d PDU . .
H5_20 H 0.7146 -0.0323 0.1245 0.115 Uiso 0.40 calc PR . .
C6_20 C 0.7073(4) 0.0252(4) 0.1505(4) 0.088 Uani 0.40 d PDU . .
H6_20 H 0.7197 0.0419 0.1313 0.106 Uiso 0.40 calc PR . .
C7_20 C 0.6937(5) 0.0447(4) 0.1841(4) 0.100 Uani 0.40 d PDU . .
H7_20 H 0.6983 0.0748 0.1882 0.120 Uiso 0.40 calc PR . .
C8_20 C 0.6732(4) 0.0211(4) 0.2127(4) 0.103 Uani 0.40 d PDU . .
H8_20 H 0.6647 0.0348 0.2358 0.123 Uiso 0.40 calc PR . .
N1_21 N 1.2415(4) 0.2041(4) -0.1016(3) 0.116 Uani 0.50 d PDU . .
C2_21 C 1.2494(3) 0.1910(3) -0.1306(3) 0.085 Uani 0.50 d PDU . .
C3_21 C 1.2646(4) 0.1729(4) -0.1661(3) 0.128 Uani 0.50 d PDU . .
C4_21 C 1.3015(6) 0.1919(6) -0.1793(6) 0.181 Uani 0.50 d PDU . .
H4_21 H 1.3181 0.2161 -0.1642 0.217 Uiso 0.50 calc PR . .
C5_21 C 1.3141(8) 0.1743(7) -0.2161(7) 0.215 Uani 0.50 d PDU . .
H5_21 H 1.3367 0.1881 -0.2279 0.258 Uiso 0.50 calc PR . .
C6_21 C 1.2907(7) 0.1349(7) -0.2340(7) 0.208 Uani 0.50 d PDU . .
H6_21 H 1.3015 0.1204 -0.2552 0.249 Uiso 0.50 calc PR . .
C7_21 C 1.2524(6) 0.1166(5) -0.2218(5) 0.148 Uani 0.50 d PDU . .
H7_21 H 1.2346 0.0937 -0.2379 0.177 Uiso 0.50 calc PR . .
C8_21 C 1.2412(4) 0.1330(3) -0.1855(3) 0.101 Uani 0.50 d PDU . .
H8_21 H 1.2189 0.1185 -0.1738 0.122 Uiso 0.50 calc PR . .
C1_22 C 1.1593(2) 0.13431(19) 0.1609(2) 0.084 Uani 0.75 d PDU . .
Cl1A_22 Cl 1.1583(2) 0.11974(17) 0.21396(15) 0.116 Uani 0.30 d PDU B 1
Cl2A_22 Cl 1.1499(2) 0.19048(17) 0.1597(2) 0.105 Uani 0.30 d PDU B 1
Cl3A_22 Cl 1.2175(2) 0.1324(3) 0.1568(2) 0.127 Uani 0.30 d PDU B 1
Cl1B_22 Cl 1.1406(3) 0.1323(3) 0.2094(3) 0.184 Uani 0.30 d PDU B 2
Cl2B_22 Cl 1.1573(3) 0.1890(3) 0.1459(3) 0.170 Uani 0.30 d PDU B 2
Cl3B_22 Cl 1.2157(2) 0.1203(3) 0.1667(2) 0.129 Uani 0.30 d PDU B 2
Cl1C_22 Cl 1.1910(5) 0.0971(4) 0.1889(4) 0.134 Uani 0.15 d PDU B 3
Cl2C_22 Cl 1.1910(7) 0.1622(5) 0.1293(4) 0.171 Uani 0.15 d PDU B 3
Cl3C_22 Cl 1.1243(5) 0.1665(7) 0.1808(5) 0.173 Uani 0.15 d PDU B 3
O_100 O 1.1888(6) 0.4746(4) 0.2958(3) 0.206 Uani 0.50 d PDU . .
C_100 C 1.1642(9) 0.4363(6) 0.2973(6) 0.222 Uani 0.50 d PDU . .
O_101 O 0.8009(7) 0.1818(7) -0.2575(5) 0.214 Uani 0.50 d PDU . .
C_101 C 0.7787(8) 0.1453(9) -0.2495(7) 0.193 Uani 0.50 d PDU . .
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'
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'
H H 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1_5 Cu1_1 N67_1 178.97(15)
N1_5 Cu1_1 N61_1 101.07(14)
N67_1 Cu1_1 N61_1 79.91(14)
N1_5 Cu1_1 N45_1 99.44(15)
N67_1 Cu1_1 N45_1 80.28(15)
N61_1 Cu1_1 N45_1 120.24(15)
N1_5 Cu1_1 N53_1 98.47(14)
N67_1 Cu1_1 N53_1 80.79(14)
N61_1 Cu1_1 N53_1 115.75(14)
N45_1 Cu1_1 N53_1 115.69(15)
C1_1 O1_1 C43_1 113.2(4)
C2_1 C1_1 O1_1 119.7(6)
C2_1 C1_1 C6_1 121.0(5)
O1_1 C1_1 C6_1 119.2(5)
C1_1 C2_1 C3_1 117.8(6)
C1_1 C2_1 C7_1 120.9(5)
C3_1 C2_1 C7_1 121.2(6)
C4_1 C3_1 C2_1 124.7(6)
C3_1 C4_1 C5_1 116.1(4)
C3_1 C4_1 C71_1 125.3(4)
C5_1 C4_1 C71_1 118.6(4)
C6_1 C5_1 C4_1 121.3(6)
C5_1 C6_1 C1_1 119.0(6)
C5_1 C6_1 C42_1 118.8(6)
C1_1 C6_1 C42_1 122.1(5)
C8_1 C7_1 C2_1 112.8(5)
C9_1 C8_1 C13_1 117.8(6)
C9_1 C8_1 C7_1 120.3(5)
C13_1 C8_1 C7_1 121.9(5)
C10_1 C9_1 C8_1 123.5(6)
C9_1 C10_1 C11_1 115.6(4)
C9_1 C10_1 C75_1 123.4(4)
C11_1 C10_1 C75_1 121.0(5)
C12_1 C11_1 C10_1 124.1(6)
C11_1 C12_1 C13_1 117.4(5)
C11_1 C12_1 C14_1 120.7(5)
C13_1 C12_1 C14_1 121.8(5)
O2_1 C13_1 C12_1 119.0(5)
O2_1 C13_1 C8_1 119.5(5)
C12_1 C13_1 C8_1 121.5(5)
C13_1 O2_1 C68_1 113.2(4)
C12_1 C14_1 C15_1 118.5(4)
C16_1 C15_1 C20_1 118.0(4)
C16_1 C15_1 C14_1 121.6(4)
C20_1 C15_1 C14_1 120.3(4)
C17_1 C16_1 C15_1 122.8(5)
C16_1 C17_1 C18_1 116.8(4)
C16_1 C17_1 C79_1 123.4(4)
C18_1 C17_1 C79_1 119.6(4)
C19_1 C18_1 C17_1 121.6(5)
C20_1 C19_1 C18_1 118.8(4)
C20_1 C19_1 C21_1 121.9(4)
C18_1 C19_1 C21_1 119.3(4)
C19_1 C20_1 O3_1 117.8(4)
C19_1 C20_1 C15_1 121.8(4)
O3_1 C20_1 C15_1 119.8(4)
C20_1 O3_1 C51_1 114.1(3)
C22_1 C21_1 C19_1 113.9(4)
C23_1 C22_1 C27_1 118.6(5)
C23_1 C22_1 C21_1 119.8(5)
C27_1 C22_1 C21_1 121.3(4)
C22_1 C23_1 C24_1 122.3(5)
C25_1 C24_1 C23_1 115.9(4)
C25_1 C24_1 C83_1 125.0(4)
C23_1 C24_1 C83_1 119.1(4)
C24_1 C25_1 C26_1 123.8(5)
C25_1 C26_1 C27_1 117.5(5)
C25_1 C26_1 C28_1 122.5(5)
C27_1 C26_1 C28_1 119.9(5)
C22_1 C27_1 C26_1 121.7(5)
C22_1 C27_1 O4_1 118.7(4)
C26_1 C27_1 O4_1 119.6(4)
C27_1 O4_1 C69_1 111.2(4)
C26_1 C28_1 C29_1 115.4(5)
C34_1 C29_1 C30_1 117.6(5)
C34_1 C29_1 C28_1 120.8(5)
C30_1 C29_1 C28_1 121.5(5)
C31_1 C30_1 C29_1 123.4(5)
C30_1 C31_1 C32_1 115.4(4)
C30_1 C31_1 C87_1 125.4(4)
C32_1 C31_1 C87_1 119.1(4)
C33_1 C32_1 C31_1 123.3(5)
C32_1 C33_1 C34_1 117.7(5)
C32_1 C33_1 C35_1 120.8(5)
C34_1 C33_1 C35_1 121.4(5)
C29_1 C34_1 C33_1 122.6(5)
C29_1 C34_1 O5_1 118.3(5)
C33_1 C34_1 O5_1 119.1(5)
C34_1 O5_1 C59_1 108.9(4)
C36_1 C35_1 C33_1 116.9(6)
C41_1 C36_1 C37_1 116.1(6)
C41_1 C36_1 C35_1 122.1(5)
C37_1 C36_1 C35_1 121.8(6)
C38_1 C37_1 C36_1 122.5(6)
C37_1 C38_1 C39_1 117.2(5)
C37_1 C38_1 C91_1 123.6(5)
C39_1 C38_1 C91_1 119.2(4)
C40_1 C39_1 C38_1 122.1(6)
C39_1 C40_1 C41_1 118.8(6)
C39_1 C40_1 C42_1 118.6(6)
C41_1 C40_1 C42_1 122.5(5)
C40_1 C41_1 C36_1 123.3(5)
C40_1 C41_1 O6_1 119.5(5)
C36_1 C41_1 O6_1 117.1(5)
C41_1 O6_1 C70_1 109.2(4)
C40_1 C42_1 C6_1 113.1(5)
O1_1 C43_1 C44_1 107.2(4)
C49_1 C44_1 N45_1 122.6(4)
C49_1 C44_1 C43_1 123.2(4)
N45_1 C44_1 C43_1 114.2(4)
C46_1 N45_1 C44_1 115.8(4)
C46_1 N45_1 Cu1_1 109.4(3)
C44_1 N45_1 Cu1_1 134.9(3)
C47_1 C46_1 N45_1 123.1(5)
C47_1 C46_1 C50_1 122.5(4)
N45_1 C46_1 C50_1 114.4(4)
C46_1 C47_1 C48_1 119.4(5)
C49_1 C48_1 C47_1 118.8(5)
C44_1 C49_1 C48_1 120.3(5)
N67_1 C50_1 C46_1 110.0(4)
O3_1 C51_1 C52_1 109.8(4)
N53_1 C52_1 C57_1 121.8(4)
N53_1 C52_1 C51_1 119.2(4)
C57_1 C52_1 C51_1 119.0(4)
C52_1 N53_1 C54_1 119.3(4)
C52_1 N53_1 Cu1_1 133.7(3)
C54_1 N53_1 Cu1_1 106.9(3)
N53_1 C54_1 C55_1 120.7(4)
N53_1 C54_1 C58_1 118.1(4)
C55_1 C54_1 C58_1 121.1(4)
C56_1 C55_1 C54_1 118.4(5)
C57_1 C56_1 C55_1 121.3(5)
C56_1 C57_1 C52_1 118.4(5)
N67_1 C58_1 C54_1 110.0(4)
O5_1 C59_1 C60_1 108.7(4)
C65_1 C60_1 N61_1 123.2(4)
C65_1 C60_1 C59_1 122.3(4)
N61_1 C60_1 C59_1 114.4(4)
C62_1 N61_1 C60_1 117.0(4)
C62_1 N61_1 Cu1_1 110.4(3)
C60_1 N61_1 Cu1_1 132.5(3)
N61_1 C62_1 C63_1 123.0(4)
N61_1 C62_1 C66_1 115.1(4)
C63_1 C62_1 C66_1 121.8(4)
C64_1 C63_1 C62_1 119.0(4)
C63_1 C64_1 C65_1 118.9(5)
C60_1 C65_1 C64_1 118.7(4)
N67_1 C66_1 C62_1 110.7(3)
C66_1 N67_1 C50_1 111.9(3)
C66_1 N67_1 C58_1 111.7(3)
C50_1 N67_1 C58_1 111.7(4)
C66_1 N67_1 Cu1_1 108.2(3)
C50_1 N67_1 Cu1_1 106.3(3)
C58_1 N67_1 Cu1_1 106.8(3)
C4_1 C71_1 C73_1 111.8(3)
C4_1 C71_1 C74_1 110.9(3)
C73_1 C71_1 C74_1 107.7(3)
C4_1 C71_1 C72_1 110.6(3)
C73_1 C71_1 C72_1 107.8(3)
C74_1 C71_1 C72_1 107.9(3)
C10_1 C75_1 C76_1 111.9(3)
C10_1 C75_1 C78_1 110.9(3)
C76_1 C75_1 C78_1 107.5(3)
C10_1 C75_1 C77_1 111.4(3)
C76_1 C75_1 C77_1 107.6(3)
C78_1 C75_1 C77_1 107.4(3)
C17_1 C79_1 C80_1 111.6(3)
C17_1 C79_1 C82_1 111.1(3)
C80_1 C79_1 C82_1 107.9(3)
C17_1 C79_1 C81_1 110.7(3)
C80_1 C79_1 C81_1 108.0(3)
C82_1 C79_1 C81_1 107.5(3)
C24_1 C83_1 C84_1 111.8(3)
C24_1 C83_1 C85_1 111.1(3)
C84_1 C83_1 C85_1 107.6(3)
C24_1 C83_1 C86_1 111.0(3)
C84_1 C83_1 C86_1 107.8(3)
C85_1 C83_1 C86_1 107.3(3)
C31_1 C87_1 C89_1 111.8(3)
C31_1 C87_1 C88_1 111.2(3)
C89_1 C87_1 C88_1 107.5(3)
C31_1 C87_1 C90_1 111.1(3)
C89_1 C87_1 C90_1 107.6(3)
C88_1 C87_1 C90_1 107.5(3)
C38_1 C91_1 C94_1 111.5(3)
C38_1 C91_1 C92_1 111.1(3)
C94_1 C91_1 C92_1 108.1(3)
C38_1 C91_1 C93_1 111.1(3)
C94_1 C91_1 C93_1 107.6(3)
C92_1 C91_1 C93_1 107.1(3)
N1_6 Cu1_2 N67_2 176.2(3)
N1_6 Cu1_2 N1_6 5.7(6)
N67_2 Cu1_2 N1_6 176.2(3)
N1_6 Cu1_2 N61_2 99.9(5)
N67_2 Cu1_2 N61_2 81.27(18)
N1_6 Cu1_2 N61_2 98.8(6)
N1_6 Cu1_2 N45_2 102.6(5)
N67_2 Cu1_2 N45_2 79.94(15)
N61_2 Cu1_2 N45_2 117.31(16)
N1_6 Cu1_2 N53_2 96.2(4)
N67_2 Cu1_2 N53_2 79.99(17)
N61_2 Cu1_2 N53_2 117.24(17)
N45_2 Cu1_2 N53_2 117.27(16)
C1_2 O1_2 C43_2 115.0(3)
O1_2 C1_2 C2_2 120.0(4)
O1_2 C1_2 C6_2 118.3(5)
C2_2 C1_2 C6_2 121.7(4)
C1_2 C2_2 C3_2 118.6(5)
C1_2 C2_2 C7_2 121.2(4)
C3_2 C2_2 C7_2 119.9(5)
C4_2 C3_2 C2_2 121.6(5)
C3_2 C4_2 C5_2 117.0(4)
C3_2 C4_2 C71_2 122.6(4)
C5_2 C4_2 C71_2 120.0(4)
C6_2 C5_2 C4_2 123.5(5)
C5_2 C6_2 C1_2 117.6(5)
C5_2 C6_2 C42_2 120.5(5)
C1_2 C6_2 C42_2 121.9(5)
C8_2 C7_2 C2_2 115.5(4)
C9_2 C8_2 C13_2 117.5(5)
C9_2 C8_2 C7_2 120.0(5)
C13_2 C8_2 C7_2 122.5(5)
C10_2 C9_2 C8_2 122.8(5)
C9_2 C10_2 C11_2 116.7(4)
C9_2 C10_2 C75_2 123.8(4)
C11_2 C10_2 C75_2 119.5(4)
C12_2 C11_2 C10_2 122.7(5)
C13_2 C12_2 C11_2 117.8(5)
C13_2 C12_2 C14_2 122.1(5)
C11_2 C12_2 C14_2 120.1(5)
C12_2 C13_2 C8_2 122.4(5)
C12_2 C13_2 O2_2 119.2(4)
C8_2 C13_2 O2_2 118.3(4)
C13_2 O2_2 C68_2 112.0(4)
C15_2 C14_2 C12_2 114.8(4)
C20_2 C15_2 C16_2 117.4(5)
C20_2 C15_2 C14_2 121.0(4)
C16_2 C15_2 C14_2 121.5(5)
C17_2 C16_2 C15_2 123.3(5)
C16_2 C17_2 C18_2 116.6(4)
C16_2 C17_2 C79_2 123.7(4)
C18_2 C17_2 C79_2 119.5(4)
C19_2 C18_2 C17_2 122.8(5)
C18_2 C19_2 C20_2 118.2(6)
C18_2 C19_2 C21_2 119.3(6)
C20_2 C19_2 C21_2 122.1(6)
O3_2 C20_2 C15_2 119.7(5)
O3_2 C20_2 C19_2 118.6(5)
C15_2 C20_2 C19_2 121.6(5)
C20_2 O3_2 C51_2 114.3(4)
C22_2 C21_2 C19_2 119.7(6)
C23_2 C22_2 C27_2 117.7(6)
C23_2 C22_2 C21_2 121.1(7)
C27_2 C22_2 C21_2 120.7(6)
C22_2 C23_2 C24_2 125.7(7)
C25_2 C24_2 C23_2 112.2(6)
C25_2 C24_2 C83_2 126.2(6)
C23_2 C24_2 C83_2 121.3(6)
C24_2 C25_2 C26_2 125.9(7)
C25_2 C26_2 C27_2 118.9(7)
C25_2 C26_2 C28_2 122.4(7)
C27_2 C26_2 C28_2 118.7(7)
O4_2 C27_2 C26_2 121.6(6)
O4_2 C27_2 C22_2 119.3(6)
C26_2 C27_2 C22_2 119.1(7)
C27_2 O4_2 C69_2 112.1(6)
C26_2 C28_2 C29_2 108.6(7)
C34_2 C29_2 C30_2 119.5(8)
C34_2 C29_2 C28_2 118.3(7)
C30_2 C29_2 C28_2 121.9(7)
C29_2 C30_2 C31_2 122.0(7)
C30_2 C31_2 C32_2 115.9(6)
C30_2 C31_2 C87_2 122.3(5)
C32_2 C31_2 C87_2 120.8(6)
C33_2 C32_2 C31_2 122.6(8)
C32_2 C33_2 C34_2 119.0(7)
C32_2 C33_2 C35_2 117.9(7)
C34_2 C33_2 C35_2 123.0(6)
C29_2 C34_2 C33_2 120.9(7)
C29_2 C34_2 O5_2 121.9(7)
C33_2 C34_2 O5_2 117.2(6)
C34_2 O5_2 C59_2 111.6(5)
C33_2 C35_2 C36_2 114.0(6)
C37_2 C36_2 C41_2 119.4(6)
C37_2 C36_2 C35_2 121.2(6)
C41_2 C36_2 C35_2 119.5(6)
C36_2 C37_2 C38_2 123.0(6)
C37_2 C38_2 C39_2 116.4(5)
C37_2 C38_2 C91_2 124.2(5)
C39_2 C38_2 C91_2 119.4(5)
C40_2 C39_2 C38_2 122.4(6)
C41_2 C40_2 C39_2 117.3(6)
C41_2 C40_2 C42_2 123.0(5)
C39_2 C40_2 C42_2 119.7(6)
C40_2 C41_2 C36_2 121.6(6)
C40_2 C41_2 O6_2 119.2(5)
C36_2 C41_2 O6_2 119.3(5)
C41_2 O6_2 C70_2 111.7(5)
C6_2 C42_2 C40_2 114.9(5)
O1_2 C43_2 C44_2 108.8(4)
C49_2 C44_2 N45_2 120.8(4)
C49_2 C44_2 C43_2 123.6(4)
N45_2 C44_2 C43_2 115.5(4)
C46_2 N45_2 C44_2 116.9(4)
C46_2 N45_2 Cu1_2 109.8(3)
C44_2 N45_2 Cu1_2 133.2(3)
N45_2 C46_2 C47_2 122.9(4)
N45_2 C46_2 C50_2 115.1(4)
C47_2 C46_2 C50_2 122.0(4)
C46_2 C47_2 C48_2 118.8(4)
C49_2 C48_2 C47_2 119.4(5)
C48_2 C49_2 C44_2 121.0(5)
N67_2 C50_2 C46_2 110.6(4)
O3_2 C51_2 C52_2 110.2(4)
N53_2 C52_2 C57_2 122.0(5)
N53_2 C52_2 C51_2 117.4(4)
C57_2 C52_2 C51_2 120.5(5)
C52_2 N53_2 C54_2 117.6(4)
C52_2 N53_2 Cu1_2 133.8(3)
C54_2 N53_2 Cu1_2 108.5(3)
C55_2 C54_2 N53_2 122.1(5)
C55_2 C54_2 C58_2 122.5(5)
N53_2 C54_2 C58_2 115.4(4)
C54_2 C55_2 C56_2 119.1(5)
C57_2 C56_2 C55_2 119.6(5)
C56_2 C57_2 C52_2 119.5(6)
C54_2 C58_2 N67_2 112.4(4)
C60_2 C59_2 O5_2 106.8(5)
C65_2 C60_2 N61_2 122.4(6)
C65_2 C60_2 C59_2 124.9(6)
N61_2 C60_2 C59_2 112.6(5)
C62_2 N61_2 C60_2 115.9(5)
C62_2 N61_2 Cu1_2 109.4(4)
C60_2 N61_2 Cu1_2 134.6(4)
N61_2 C62_2 C63_2 124.0(6)
N61_2 C62_2 C66_2 116.0(5)
C63_2 C62_2 C66_2 119.9(5)
C64_2 C63_2 C62_2 118.6(6)
C63_2 C64_2 C65_2 118.5(6)
C60_2 C65_2 C64_2 120.4(7)
N67_2 C66_2 C62_2 108.2(4)
C50_2 N67_2 C58_2 110.5(4)
C50_2 N67_2 C66_2 111.2(4)
C58_2 N67_2 C66_2 113.0(4)
C50_2 N67_2 Cu1_2 108.4(3)
C58_2 N67_2 Cu1_2 107.1(3)
C66_2 N67_2 Cu1_2 106.4(3)
C4_2 C71_2 C73_2 111.6(3)
C4_2 C71_2 C74_2 111.1(3)
C73_2 C71_2 C74_2 108.0(3)
C4_2 C71_2 C72_2 110.8(3)
C73_2 C71_2 C72_2 107.8(3)
C74_2 C71_2 C72_2 107.3(3)
C10_2 C75_2 C76_2 111.4(3)
C10_2 C75_2 C78_2 110.7(3)
C76_2 C75_2 C78_2 108.1(3)
C10_2 C75_2 C77_2 111.0(3)
C76_2 C75_2 C77_2 107.6(3)
C78_2 C75_2 C77_2 107.9(3)
C17_2 C79_2 C80_2 111.3(3)
C17_2 C79_2 C81_2 110.8(3)
C80_2 C79_2 C81_2 108.2(3)
C17_2 C79_2 C82_2 111.1(3)
C80_2 C79_2 C82_2 107.8(3)
C81_2 C79_2 C82_2 107.5(3)
C24_2 C83_2 C86_2 112.1(3)
C24_2 C83_2 C85_2 111.5(3)
C86_2 C83_2 C85_2 107.3(3)
C24_2 C83_2 C84_2 111.6(3)
C86_2 C83_2 C84_2 107.2(3)
C85_2 C83_2 C84_2 106.9(3)
C31_2 C87_2 C88_2 112.0(3)
C31_2 C87_2 C90_2 111.6(3)
C88_2 C87_2 C90_2 107.3(3)
C31_2 C87_2 C89_2 111.2(3)
C88_2 C87_2 C89_2 107.6(3)
C90_2 C87_2 C89_2 106.9(3)
C38_2 C91_2 C92_2 111.6(3)
C38_2 C91_2 C94_2 111.0(3)
C92_2 C91_2 C94_2 107.5(3)
C38_2 C91_2 C93_2 111.1(3)
C92_2 C91_2 C93_2 107.8(3)
C94_2 C91_2 C93_2 107.7(3)
N1_7 Cu1_3 N67_3 178.83(17)
N1_7 Cu1_3 N61_3 101.02(16)
N67_3 Cu1_3 N61_3 80.05(16)
N1_7 Cu1_3 N53_3 99.42(17)
N67_3 Cu1_3 N53_3 80.46(16)
N61_3 Cu1_3 N53_3 116.77(16)
N1_7 Cu1_3 N45_3 98.81(17)
N67_3 Cu1_3 N45_3 80.23(17)
N61_3 Cu1_3 N45_3 118.70(16)
N53_3 Cu1_3 N45_3 116.09(16)
C1_3 O1_3 C43_3 113.8(4)
O1_3 C1_3 C6_3 118.7(6)
O1_3 C1_3 C2_3 121.0(6)
C6_3 C1_3 C2_3 120.4(6)
C1_3 C2_3 C3_3 117.1(6)
C1_3 C2_3 C7_3 122.2(6)
C3_3 C2_3 C7_3 120.6(6)
C4_3 C3_3 C2_3 124.0(6)
C3_3 C4_3 C5_3 116.2(5)
C3_3 C4_3 C71_3 124.0(5)
C5_3 C4_3 C71_3 119.7(5)
C6_3 C5_3 C4_3 121.3(7)
C5_3 C6_3 C1_3 121.0(6)
C5_3 C6_3 C42_3 116.8(6)
C1_3 C6_3 C42_3 122.1(5)
C8_3 C7_3 C2_3 113.9(6)
C13_3 C8_3 C9_3 117.6(6)
C13_3 C8_3 C7_3 122.9(6)
C9_3 C8_3 C7_3 119.4(6)
C10_3 C9_3 C8_3 123.6(6)
C9_3 C10_3 C11_3 116.0(5)
C9_3 C10_3 C75_3 125.2(5)
C11_3 C10_3 C75_3 118.8(5)
C12_3 C11_3 C10_3 122.0(6)
C11_3 C12_3 C13_3 119.3(6)
C11_3 C12_3 C14_3 119.7(6)
C13_3 C12_3 C14_3 121.0(5)
O2_3 C13_3 C8_3 118.6(5)
O2_3 C13_3 C12_3 120.0(5)
C8_3 C13_3 C12_3 121.4(5)
C13_3 O2_3 C68_3 111.9(5)
C15_3 C14_3 C12_3 119.8(6)
C20_3 C15_3 C16_3 117.9(5)
C20_3 C15_3 C14_3 120.7(5)
C16_3 C15_3 C14_3 121.4(5)
C17_3 C16_3 C15_3 123.0(5)
C16_3 C17_3 C18_3 115.9(4)
C16_3 C17_3 C79_3 124.0(4)
C18_3 C17_3 C79_3 119.7(4)
C19_3 C18_3 C17_3 122.1(5)
C18_3 C19_3 C20_3 119.9(5)
C18_3 C19_3 C21_3 120.6(5)
C20_3 C19_3 C21_3 119.5(4)
C19_3 C20_3 C15_3 121.1(5)
C19_3 C20_3 O3_3 119.5(4)
C15_3 C20_3 O3_3 118.7(5)
C20_3 O3_3 C51_3 112.7(4)
C22_3 C21_3 C19_3 111.8(4)
C23_3 C22_3 C27_3 117.5(5)
C23_3 C22_3 C21_3 121.1(5)
C27_3 C22_3 C21_3 121.4(5)
C22_3 C23_3 C24_3 123.8(5)
C25_3 C24_3 C23_3 115.6(4)
C25_3 C24_3 C83_3 123.9(4)
C23_3 C24_3 C83_3 120.5(4)
C24_3 C25_3 C26_3 122.5(5)
C27_3 C26_3 C25_3 118.7(5)
C27_3 C26_3 C28_3 121.6(5)
C25_3 C26_3 C28_3 119.6(5)
C26_3 C27_3 C22_3 121.7(5)
C26_3 C27_3 O4_3 119.9(4)
C22_3 C27_3 O4_3 118.4(4)
C27_3 O4_3 C69_3 111.3(4)
C26_3 C28_3 C29_3 113.6(4)
C34_3 C29_3 C30_3 118.5(4)
C34_3 C29_3 C28_3 120.4(4)
C30_3 C29_3 C28_3 120.8(4)
C31_3 C30_3 C29_3 122.7(5)
C30_3 C31_3 C32_3 116.2(4)
C30_3 C31_3 C87_3 124.6(4)
C32_3 C31_3 C87_3 118.3(4)
C33_3 C32_3 C31_3 122.2(5)
C32_3 C33_3 C34_3 118.8(5)
C32_3 C33_3 C35_3 120.3(5)
C34_3 C33_3 C35_3 120.7(5)
O5_3 C34_3 C29_3 119.8(4)
O5_3 C34_3 C33_3 119.2(4)
C29_3 C34_3 C33_3 121.1(5)
C34_3 O5_3 C59_3 111.3(4)
C36_3 C35_3 C33_3 114.7(5)
C41_3 C36_3 C37_3 117.7(5)
C41_3 C36_3 C35_3 122.0(5)
C37_3 C36_3 C35_3 120.3(5)
C36_3 C37_3 C38_3 123.8(6)
C37_3 C38_3 C39_3 115.6(5)
C37_3 C38_3 C91_3 123.8(5)
C39_3 C38_3 C91_3 120.7(4)
C40_3 C39_3 C38_3 123.1(6)
C39_3 C40_3 C41_3 117.5(6)
C39_3 C40_3 C42_3 120.2(6)
C41_3 C40_3 C42_3 122.3(6)
C36_3 C41_3 C40_3 122.4(5)
C36_3 C41_3 O6_3 119.5(5)
C40_3 C41_3 O6_3 118.2(5)
C41_3 O6_3 C70_3 110.9(5)
C40_3 C42_3 C6_3 113.8(5)
O1_3 C43_3 C44_3 109.1(4)
N45_3 C44_3 C49_3 121.8(5)
N45_3 C44_3 C43_3 116.8(5)
C49_3 C44_3 C43_3 121.1(5)
C46_3 N45_3 C44_3 118.0(5)
C46_3 N45_3 Cu1_3 108.5(3)
C44_3 N45_3 Cu1_3 133.6(4)
N45_3 C46_3 C47_3 124.4(5)
N45_3 C46_3 C50_3 115.6(4)
C47_3 C46_3 C50_3 119.9(5)
C46_3 C47_3 C48_3 118.3(6)
C49_3 C48_3 C47_3 119.3(6)
C48_3 C49_3 C44_3 118.1(6)
N67_3 C50_3 C46_3 109.3(4)
O3_3 C51_3 C52_3 107.5(4)
N53_3 C52_3 C57_3 121.6(5)
N53_3 C52_3 C51_3 118.0(5)
C57_3 C52_3 C51_3 120.4(5)
C54_3 N53_3 C52_3 118.8(5)
C54_3 N53_3 Cu1_3 108.3(3)
C52_3 N53_3 Cu1_3 132.9(3)
N53_3 C54_3 C55_3 121.2(5)
N53_3 C54_3 C58_3 117.3(5)
C55_3 C54_3 C58_3 121.4(5)
C56_3 C55_3 C54_3 120.2(6)
C55_3 C56_3 C57_3 118.3(6)
C52_3 C57_3 C56_3 119.8(5)
C54_3 C58_3 N67_3 110.0(4)
O5_3 C59_3 C60_3 110.2(4)
N61_3 C60_3 C65_3 122.5(4)
N61_3 C60_3 C59_3 116.9(4)
C65_3 C60_3 C59_3 120.5(4)
C60_3 N61_3 C62_3 118.5(4)
C60_3 N61_3 Cu1_3 131.8(3)
C62_3 N61_3 Cu1_3 109.4(3)
N61_3 C62_3 C63_3 121.6(5)
N61_3 C62_3 C66_3 115.9(4)
C63_3 C62_3 C66_3 122.4(4)
C62_3 C63_3 C64_3 119.9(5)
C63_3 C64_3 C65_3 120.0(5)
C64_3 C65_3 C60_3 117.5(5)
N67_3 C66_3 C62_3 109.2(4)
C50_3 N67_3 C66_3 111.7(4)
C50_3 N67_3 C58_3 112.2(4)
C66_3 N67_3 C58_3 109.2(4)
C50_3 N67_3 Cu1_3 107.2(3)
C66_3 N67_3 Cu1_3 108.8(3)
C58_3 N67_3 Cu1_3 107.6(3)
C4_3 C71_3 C73_3 111.1(3)
C4_3 C71_3 C74_3 111.1(3)
C73_3 C71_3 C74_3 108.0(3)
C4_3 C71_3 C72_3 110.8(3)
C73_3 C71_3 C72_3 108.0(3)
C74_3 C71_3 C72_3 107.7(3)
C10_3 C75_3 C78_3 111.8(3)
C10_3 C75_3 C77_3 111.3(3)
C78_3 C75_3 C77_3 107.6(3)
C10_3 C75_3 C76_3 110.8(3)
C78_3 C75_3 C76_3 107.7(3)
C77_3 C75_3 C76_3 107.4(3)
C17_3 C79_3 C81_3 111.7(3)
C17_3 C79_3 C80_3 111.4(3)
C81_3 C79_3 C80_3 107.6(3)
C17_3 C79_3 C82_3 111.0(3)
C81_3 C79_3 C82_3 107.7(3)
C80_3 C79_3 C82_3 107.3(3)
C24_3 C83_3 C84_3 111.8(3)
C24_3 C83_3 C85_3 111.3(3)
C84_3 C83_3 C85_3 107.5(3)
C24_3 C83_3 C86_3 110.9(3)
C84_3 C83_3 C86_3 107.6(3)
C85_3 C83_3 C86_3 107.6(3)
C31_3 C87_3 C90_3 112.2(3)
C31_3 C87_3 C89_3 111.4(3)
C90_3 C87_3 C89_3 107.5(3)
C31_3 C87_3 C88_3 111.1(3)
C90_3 C87_3 C88_3 107.2(3)
C89_3 C87_3 C88_3 107.2(3)
C38_3 C91_3 C93_3 111.7(3)
C38_3 C91_3 C94_3 111.2(3)
C93_3 C91_3 C94_3 107.7(3)
C38_3 C91_3 C92_3 111.1(3)
C93_3 C91_3 C92_3 107.7(3)
C94_3 C91_3 C92_3 107.3(3)
N1_8 Cu1_4 N67_4 179.4(2)
N1_8 Cu1_4 N61_4 99.03(18)
N67_4 Cu1_4 N61_4 81.41(18)
N1_8 Cu1_4 N45_4 100.75(18)
N67_4 Cu1_4 N45_4 79.32(18)
N61_4 Cu1_4 N45_4 117.3(2)
N1_8 Cu1_4 N53_4 99.5(2)
N67_4 Cu1_4 N53_4 79.9(2)
N61_4 Cu1_4 N53_4 117.6(2)
N45_4 Cu1_4 N53_4 116.6(2)
C1_4 O1_4 C43_4 110.3(4)
C2_4 C1_4 O1_4 120.5(7)
C2_4 C1_4 C6_4 121.8(6)
O1_4 C1_4 C6_4 117.7(7)
C1_4 C2_4 C3_4 118.0(7)
C1_4 C2_4 C7_4 122.1(7)
C3_4 C2_4 C7_4 119.7(8)
C4_4 C3_4 C2_4 121.8(8)
C3_4 C4_4 C5_4 116.9(6)
C3_4 C4_4 C71_4 123.2(6)
C5_4 C4_4 C71_4 119.9(5)
C6_4 C5_4 C4_4 121.7(7)
C5_4 C6_4 C1_4 119.8(8)
C5_4 C6_4 C42_4 117.2(7)
C1_4 C6_4 C42_4 122.6(6)
C8_4 C7_4 C2_4 117.1(8)
C13_4 C8_4 C9_4 117.7(10)
C13_4 C8_4 C7_4 124.3(8)
C9_4 C8_4 C7_4 118.0(10)
C10_4 C9_4 C8_4 121.2(10)
C9_4 C10_4 C11_4 117.7(7)
C9_4 C10_4 C75_4 122.4(7)
C11_4 C10_4 C75_4 119.8(6)
C12_4 C11_4 C10_4 122.2(10)
C13_4 C12_4 C11_4 116.6(10)
C13_4 C12_4 C14_4 120.0(9)
C11_4 C12_4 C14_4 122.5(11)
C12_4 C13_4 C8_4 124.2(9)
C12_4 C13_4 O2_4 116.3(9)
C8_4 C13_4 O2_4 119.5(9)
C68_4 O2_4 C13_4 112.2(7)
C15_4 C14_4 C12_4 116.6(10)
C20_4 C15_4 C16_4 112.8(10)
C20_4 C15_4 C14_4 127.9(10)
C16_4 C15_4 C14_4 119.1(11)
C15_4 C16_4 C17_4 123.3(10)
C16_4 C17_4 C18_4 118.7(7)
C16_4 C17_4 C79_4 120.3(7)
C18_4 C17_4 C79_4 120.9(7)
C17_4 C18_4 C19_4 119.7(10)
C20_4 C19_4 C18_4 115.0(10)
C20_4 C19_4 C21_4 126.9(9)
C18_4 C19_4 C21_4 118.1(10)
C15_4 C20_4 C19_4 130.1(9)
C15_4 C20_4 O3_4 117.5(10)
C19_4 C20_4 O3_4 111.2(9)
C20_4 O3_4 C51_4 112.7(6)
C22_4 C21_4 C19_4 121.3(10)
C21_4 C22_4 C27_4 125.2(11)
C21_4 C22_4 C23_4 109.7(12)
C27_4 C22_4 C23_4 124.9(12)
C22_4 C23_4 C24_4 118.4(12)
C25_4 C24_4 C23_4 116.1(8)
C25_4 C24_4 C83_4 123.0(7)
C23_4 C24_4 C83_4 120.9(7)
C24_4 C25_4 C26_4 124.4(11)
C27_4 C26_4 C25_4 115.3(12)
C27_4 C26_4 C28_4 120.2(10)
C25_4 C26_4 C28_4 124.6(11)
C26_4 C27_4 C22_4 120.8(11)
C26_4 C27_4 O4_4 119.4(12)
C22_4 C27_4 O4_4 119.4(11)
C29_4 C28_4 C26_4 117.6(9)
C27_4 O4_4 C69_4 105.7(8)
C34_4 C29_4 C30_4 117.9(10)
C34_4 C29_4 C28_4 123.6(8)
C30_4 C29_4 C28_4 118.5(9)
C29_4 C30_4 C31_4 121.8(9)
C30_4 C31_4 C32_4 117.5(7)
C30_4 C31_4 C87_4 121.5(6)
C32_4 C31_4 C87_4 120.8(7)
C33_4 C32_4 C31_4 121.8(10)
C34_4 C33_4 C32_4 117.5(9)
C34_4 C33_4 C35_4 123.9(7)
C32_4 C33_4 C35_4 118.2(10)
C29_4 C34_4 C33_4 123.5(8)
C29_4 C34_4 O5_4 119.6(9)
C33_4 C34_4 O5_4 116.9(8)
C34_4 O5_4 C59_4 114.8(5)
C33_4 C35_4 C36_4 113.3(7)
C37_4 C36_4 C41_4 119.2(9)
C37_4 C36_4 C35_4 117.6(9)
C41_4 C36_4 C35_4 123.3(7)
C36_4 C37_4 C38_4 121.1(9)
C39_4 C38_4 C37_4 116.7(6)
C39_4 C38_4 C91_4 123.5(7)
C37_4 C38_4 C91_4 119.3(6)
C38_4 C39_4 C40_4 123.0(9)
C41_4 C40_4 C39_4 118.2(9)
C41_4 C40_4 C42_4 120.5(7)
C39_4 C40_4 C42_4 121.3(8)
C40_4 C41_4 C36_4 121.6(8)
C40_4 C41_4 O6_4 118.8(7)
C36_4 C41_4 O6_4 119.6(8)
C41_4 O6_4 C70_4 112.4(6)
C40_4 C42_4 C6_4 114.4(7)
O1_4 C43_4 C44_4 106.2(5)
C49_4 C44_4 N45_4 123.8(5)
C49_4 C44_4 C43_4 123.3(6)
N45_4 C44_4 C43_4 112.9(5)
C46_4 N45_4 C44_4 115.6(5)
C46_4 N45_4 Cu1_4 110.6(4)
C44_4 N45_4 Cu1_4 133.6(4)
C47_4 C46_4 N45_4 123.7(6)
C47_4 C46_4 C50_4 122.5(5)
N45_4 C46_4 C50_4 113.6(5)
C48_4 C47_4 C46_4 118.8(6)
C47_4 C48_4 C49_4 121.3(7)
C44_4 C49_4 C48_4 116.6(6)
N67_4 C50_4 C46_4 108.7(4)
O3_4 C51_4 C52_4 104.7(6)
C57_4 C52_4 N53_4 119.0(7)
C57_4 C52_4 C51_4 125.9(7)
N53_4 C52_4 C51_4 115.1(6)
C54_4 N53_4 C52_4 119.4(6)
C54_4 N53_4 Cu1_4 107.9(4)
C52_4 N53_4 Cu1_4 132.6(4)
N53_4 C54_4 C55_4 122.2(7)
N53_4 C54_4 C58_4 117.3(6)
C55_4 C54_4 C58_4 120.4(6)
C54_4 C55_4 C56_4 118.8(7)
C57_4 C56_4 C55_4 119.0(7)
C56_4 C57_4 C52_4 121.4(8)
C54_4 C58_4 N67_4 109.9(5)
O5_4 C59_4 C60_4 109.7(5)
N61_4 C60_4 C65_4 120.5(6)
N61_4 C60_4 C59_4 118.5(6)
C65_4 C60_4 C59_4 121.0(6)
C60_4 N61_4 C62_4 118.0(5)
C60_4 N61_4 Cu1_4 132.9(4)
C62_4 N61_4 Cu1_4 109.1(4)
C63_4 C62_4 N61_4 123.3(6)
C63_4 C62_4 C66_4 122.1(5)
N61_4 C62_4 C66_4 114.5(5)
C64_4 C63_4 C62_4 118.7(6)
C63_4 C64_4 C65_4 121.0(7)
C64_4 C65_4 C60_4 118.4(7)
N67_4 C66_4 C62_4 109.8(5)
C50_4 N67_4 C66_4 110.2(5)
C50_4 N67_4 C58_4 111.1(5)
C66_4 N67_4 C58_4 113.5(5)
C50_4 N67_4 Cu1_4 108.7(3)
C66_4 N67_4 Cu1_4 106.7(3)
C58_4 N67_4 Cu1_4 106.4(4)
C4_4 C71_4 C74_4 111.7(3)
C4_4 C71_4 C73_4 111.3(3)
C74_4 C71_4 C73_4 107.6(3)
C4_4 C71_4 C72_4 111.2(3)
C74_4 C71_4 C72_4 107.6(3)
C73_4 C71_4 C72_4 107.3(3)
C10_4 C75_4 C77_4 111.1(3)
C10_4 C75_4 C76_4 111.5(3)
C77_4 C75_4 C76_4 107.7(3)
C10_4 C75_4 C78_4 110.8(3)
C77_4 C75_4 C78_4 108.1(3)
C76_4 C75_4 C78_4 107.5(3)
C17_4 C79_4 C82_4 111.3(3)
C17_4 C79_4 C80_4 111.3(3)
C82_4 C79_4 C80_4 107.8(3)
C17_4 C79_4 C81_4 111.3(3)
C82_4 C79_4 C81_4 107.6(3)
C80_4 C79_4 C81_4 107.4(3)
C24_4 C83_4 C84_4 111.5(3)
C24_4 C83_4 C86_4 111.8(3)
C84_4 C83_4 C86_4 107.2(3)
C24_4 C83_4 C85_4 111.7(3)
C84_4 C83_4 C85_4 107.5(3)
C86_4 C83_4 C85_4 106.8(3)
C31_4 C87_4 C89_4 111.4(3)
C31_4 C87_4 C88_4 111.2(3)
C89_4 C87_4 C88_4 107.7(3)
C31_4 C87_4 C90_4 111.0(3)
C89_4 C87_4 C90_4 107.8(3)
C88_4 C87_4 C90_4 107.5(3)
C38_4 C91_4 C93_4 111.5(3)
C38_4 C91_4 C92_4 111.2(3)
C93_4 C91_4 C92_4 107.7(3)
C38_4 C91_4 C94_4 111.1(3)
C93_4 C91_4 C94_4 107.7(3)
C92_4 C91_4 C94_4 107.5(3)
C2_5 N1_5 Cu1_1 173.9(4)
N1_5 C2_5 C3_5 170.7(4)
C8_5 C3_5 C4_5 121.4(5)
C8_5 C3_5 C2_5 121.2(5)
C4_5 C3_5 C2_5 117.3(4)
C5_5 C4_5 C3_5 118.7(5)
C4_5 C5_5 C6_5 119.8(6)
C7_5 C6_5 C5_5 120.8(6)
C6_5 C7_5 C8_5 120.0(6)
C3_5 C8_5 C7_5 119.3(5)
C2_6 N1_6 Cu1_2 175.1(13)
N1_6 C2_6 C3_6 166.6(11)
C8_6 C3_6 C4_6 119.9(9)
C8_6 C3_6 C2_6 123.5(10)
C4_6 C3_6 C2_6 116.5(9)
C5_6 C4_6 C3_6 118.6(11)
C4_6 C5_6 C6_6 120.3(12)
C7_6 C6_6 C5_6 121.3(11)
C6_6 C7_6 C8_6 119.0(11)
C3_6 C8_6 C7_6 120.6(10)
C2_6 N1_6 Cu1_2 176.5(17)
N1_6 C2_6 C3_6 165.9(11)
C4_6 C3_6 C8_6 120.0(9)
C8_6 C3_6 C2_6 123.5(9)
C3_6 C4_6 C5_6 118.6(11)
C6_6 C5_6 C4_6 118.6(12)
C5_6 C6_6 C7_6 121.6(13)
C8_6 C7_6 C6_6 117.1(13)
C7_6 C8_6 C3_6 122.8(12)
C2_7 N1_7 Cu1_3 175.1(4)
N1_7 C2_7 C3_7 169.8(5)
C8_7 C3_7 C4_7 119.4(5)
C8_7 C3_7 C2_7 119.8(5)
C4_7 C3_7 C2_7 120.7(5)
C5_7 C4_7 C3_7 121.4(6)
C4_7 C5_7 C6_7 118.2(6)
C7_7 C6_7 C5_7 121.3(6)
C6_7 C7_7 C8_7 120.0(6)
C3_7 C8_7 C7_7 119.6(6)
C2_8 N1_8 Cu1_4 177.3(5)
N1_8 C2_8 C3_8 171.1(6)
C4_8 C3_8 C2_8 125.7(7)
C4_8 C3_8 C8_8 117.7(7)
C2_8 C3_8 C8_8 116.3(7)
C3_8 C4_8 C5_8 125.1(9)
C6_8 C5_8 C4_8 117.7(10)
C5_8 C6_8 C7_8 119.8(11)
C8_8 C7_8 C6_8 120.0(10)
C7_8 C8_8 C3_8 117.9(10)
O3_11 Cl1_11 O2_11 110.4(2)
O3_11 Cl1_11 O1_11 109.8(2)
O2_11 Cl1_11 O1_11 108.9(2)
O3_11 Cl1_11 O4_11 109.1(2)
O2_11 Cl1_11 O4_11 106.9(3)
O1_11 Cl1_11 O4_11 111.7(2)
O3_12 Cl1_12 O2_12 112.5(3)
O3_12 Cl1_12 O1_12 110.5(2)
O2_12 Cl1_12 O1_12 109.5(3)
O3_12 Cl1_12 O4_12 109.7(3)
O2_12 Cl1_12 O4_12 106.8(3)
O1_12 Cl1_12 O4_12 107.6(3)
O3_13 Cl1_13 O1_13 112.8(3)
O3_13 Cl1_13 O4_13 115.2(4)
O1_13 Cl1_13 O4_13 108.1(3)
O3_13 Cl1_13 O2_13 108.2(3)
O1_13 Cl1_13 O2_13 112.3(3)
O4_13 Cl1_13 O2_13 99.6(4)
O2_14 Cl1_14 O3_14 109.0(4)
O2_14 Cl1_14 O1_14 109.3(3)
O3_14 Cl1_14 O1_14 110.4(3)
O2_14 Cl1_14 O4_14 111.2(4)
O3_14 Cl1_14 O4_14 108.8(4)
O1_14 Cl1_14 O4_14 108.2(3)
O2_15 Cl1_15 O3_15 111.8(5)
O2_15 Cl1_15 O4_15 117.8(6)
O3_15 Cl1_15 O4_15 105.1(6)
O2_15 Cl1_15 O1_15 107.4(4)
O3_15 Cl1_15 O1_15 108.0(5)
O4_15 Cl1_15 O1_15 106.3(5)
O2_16 Cl1_16 O4_16 120.4(6)
O2_16 Cl1_16 O1_16 107.1(4)
O4_16 Cl1_16 O1_16 105.7(5)
O2_16 Cl1_16 O3_16 111.9(5)
O4_16 Cl1_16 O3_16 103.8(6)
O1_16 Cl1_16 O3_16 107.1(4)
O2_17 Cl1_17 O4_17 112.4(6)
O2_17 Cl1_17 O3_17 110.2(5)
O4_17 Cl1_17 O3_17 110.9(7)
O2_17 Cl1_17 O1_17 112.0(4)
O4_17 Cl1_17 O1_17 102.8(5)
O3_17 Cl1_17 O1_17 108.3(5)
O1_18 Cl1_18 O3_18 111.2(6)
O1_18 Cl1_18 O4_18 109.6(5)
O3_18 Cl1_18 O4_18 108.2(6)
O1_18 Cl1_18 O2_18 110.9(6)
O3_18 Cl1_18 O2_18 104.3(6)
O4_18 Cl1_18 O2_18 112.5(6)
N1_19 C2_19 C3_19 176.2(10)
C8_19 C3_19 C2_19 118.8(11)
C8_19 C3_19 C4_19 116.6(11)
C2_19 C3_19 C4_19 124.5(11)
C5_19 C4_19 C3_19 119.9(13)
C6_19 C5_19 C4_19 119.3(15)
C7_19 C6_19 C5_19 125.0(15)
C6_19 C7_19 C8_19 115.0(15)
C3_19 C8_19 C7_19 124.1(13)
N1_20 C2_20 C3_20 165(2)
C8_20 C3_20 C4_20 119.5(11)
C8_20 C3_20 C2_20 118.8(14)
C4_20 C3_20 C2_20 121.6(15)
C5_20 C4_20 C3_20 119.8(12)
C6_20 C5_20 C4_20 121.1(11)
C5_20 C6_20 C7_20 119.2(11)
C6_20 C7_20 C8_20 122.4(12)
C3_20 C8_20 C7_20 117.7(11)
N1_21 C2_21 C3_21 173.7(11)
C4_21 C3_21 C2_21 120.8(12)
C4_21 C3_21 C8_21 122.1(12)
C2_21 C3_21 C8_21 117.1(10)
C3_21 C4_21 C5_21 119.0(16)
C6_21 C5_21 C4_21 116.9(17)
C7_21 C6_21 C5_21 123.5(18)
C8_21 C7_21 C6_21 118.5(15)
C7_21 C8_21 C3_21 118.5(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1_1 N1_5 1.959(4)
Cu1_1 N67_1 1.989(3)
Cu1_1 N61_1 2.139(4)
Cu1_1 N45_1 2.164(4)
Cu1_1 N53_1 2.172(4)
O1_1 C1_1 1.400(6)
O1_1 C43_1 1.434(6)
C1_1 C2_1 1.392(8)
C1_1 C6_1 1.401(8)
C2_1 C3_1 1.396(7)
C2_1 C7_1 1.528(10)
C3_1 C4_1 1.357(7)
C4_1 C5_1 1.447(7)
C4_1 C71_1 1.489(4)
C5_1 C6_1 1.389(7)
C6_1 C42_1 1.531(9)
C7_1 C8_1 1.510(9)
C8_1 C9_1 1.403(7)
C8_1 C13_1 1.419(8)
C9_1 C10_1 1.394(7)
C10_1 C11_1 1.417(7)
C10_1 C75_1 1.484(4)
C11_1 C12_1 1.394(7)
C12_1 C13_1 1.402(8)
C12_1 C14_1 1.512(8)
C13_1 O2_1 1.379(6)
O2_1 C68_1 1.476(7)
C14_1 C15_1 1.520(8)
C15_1 C16_1 1.401(6)
C15_1 C20_1 1.408(7)
C16_1 C17_1 1.394(6)
C17_1 C18_1 1.427(6)
C17_1 C79_1 1.489(4)
C18_1 C19_1 1.410(6)
C19_1 C20_1 1.380(7)
C19_1 C21_1 1.526(7)
C20_1 O3_1 1.395(5)
O3_1 C51_1 1.412(6)
C21_1 C22_1 1.505(7)
C22_1 C23_1 1.375(6)
C22_1 C27_1 1.387(7)
C23_1 C24_1 1.436(7)
C24_1 C25_1 1.373(6)
C24_1 C83_1 1.485(4)
C25_1 C26_1 1.396(7)
C26_1 C27_1 1.398(7)
C26_1 C28_1 1.514(8)
C27_1 O4_1 1.401(6)
O4_1 C69_1 1.442(6)
C28_1 C29_1 1.534(7)
C29_1 C34_1 1.372(7)
C29_1 C30_1 1.430(7)
C30_1 C31_1 1.367(6)
C31_1 C32_1 1.443(7)
C31_1 C87_1 1.485(4)
C32_1 C33_1 1.379(7)
C33_1 C34_1 1.394(7)
C33_1 C35_1 1.542(9)
C34_1 O5_1 1.414(6)
O5_1 C59_1 1.456(6)
C35_1 C36_1 1.472(9)
C36_1 C41_1 1.397(8)
C36_1 C37_1 1.434(7)
C37_1 C38_1 1.392(8)
C38_1 C39_1 1.434(8)
C38_1 C91_1 1.486(4)
C39_1 C40_1 1.366(7)
C40_1 C41_1 1.394(8)
C40_1 C42_1 1.480(9)
C41_1 O6_1 1.406(6)
O6_1 C70_1 1.445(7)
C43_1 C44_1 1.547(7)
C44_1 C49_1 1.336(7)
C44_1 N45_1 1.392(6)
N45_1 C46_1 1.363(6)
C46_1 C47_1 1.351(7)
C46_1 C50_1 1.519(7)
C47_1 C48_1 1.382(7)
C48_1 C49_1 1.367(7)
C50_1 N67_1 1.472(6)
C51_1 C52_1 1.517(7)
C52_1 N53_1 1.329(6)
C52_1 C57_1 1.408(7)
N53_1 C54_1 1.363(6)
C54_1 C55_1 1.408(7)
C54_1 C58_1 1.481(7)
C55_1 C56_1 1.363(7)
C56_1 C57_1 1.354(7)
C58_1 N67_1 1.480(6)
C59_1 C60_1 1.499(7)
C60_1 C65_1 1.356(7)
C60_1 N61_1 1.379(6)
N61_1 C62_1 1.360(6)
C62_1 C63_1 1.400(7)
C62_1 C66_1 1.490(7)
C63_1 C64_1 1.364(7)
C64_1 C65_1 1.436(7)
C66_1 N67_1 1.469(6)
C71_1 C73_1 1.556(2)
C71_1 C74_1 1.558(2)
C71_1 C72_1 1.558(2)
C75_1 C76_1 1.558(2)
C75_1 C78_1 1.558(2)
C75_1 C77_1 1.559(2)
C79_1 C80_1 1.556(2)
C79_1 C82_1 1.558(2)
C79_1 C81_1 1.558(2)
C83_1 C84_1 1.556(2)
C83_1 C85_1 1.559(2)
C83_1 C86_1 1.559(2)
C87_1 C89_1 1.558(2)
C87_1 C88_1 1.558(2)
C87_1 C90_1 1.558(2)
C91_1 C94_1 1.557(2)
C91_1 C92_1 1.558(2)
C91_1 C93_1 1.559(2)
Cu1_2 N1_6 1.917(12)
Cu1_2 N67_2 1.984(4)
Cu1_2 N1_6 1.918(12)
Cu1_2 N61_2 2.139(5)
Cu1_2 N45_2 2.147(4)
Cu1_2 N53_2 2.204(4)
O1_2 C1_2 1.384(6)
O1_2 C43_2 1.421(6)
C1_2 C2_2 1.395(7)
C1_2 C6_2 1.410(7)
C2_2 C3_2 1.410(6)
C2_2 C7_2 1.540(8)
C3_2 C4_2 1.396(6)
C4_2 C5_2 1.416(7)
C4_2 C71_2 1.490(4)
C5_2 C6_2 1.376(7)
C6_2 C42_2 1.494(8)
C7_2 C8_2 1.506(8)
C8_2 C9_2 1.387(7)
C8_2 C13_2 1.419(7)
C9_2 C10_2 1.377(6)
C10_2 C11_2 1.432(7)
C10_2 C75_2 1.491(4)
C11_2 C12_2 1.378(7)
C12_2 C13_2 1.373(7)
C12_2 C14_2 1.547(8)
C13_2 O2_2 1.420(6)
O2_2 C68_2 1.446(6)
C14_2 C15_2 1.502(8)
C15_2 C20_2 1.394(7)
C15_2 C16_2 1.427(6)
C16_2 C17_2 1.375(7)
C17_2 C18_2 1.421(7)
C17_2 C79_2 1.494(4)
C18_2 C19_2 1.386(7)
C19_2 C20_2 1.410(7)
C19_2 C21_2 1.497(9)
C20_2 O3_2 1.379(6)
O3_2 C51_2 1.419(6)
C21_2 C22_2 1.473(10)
C22_2 C23_2 1.376(8)
C22_2 C27_2 1.414(9)
C23_2 C24_2 1.426(8)
C24_2 C25_2 1.370(8)
C24_2 C83_2 1.474(5)
C25_2 C26_2 1.384(9)
C26_2 C27_2 1.398(9)
C26_2 C28_2 1.566(12)
C27_2 O4_2 1.384(8)
O4_2 C69_2 1.428(10)
C28_2 C29_2 1.587(12)
C29_2 C34_2 1.383(9)
C29_2 C30_2 1.391(9)
C30_2 C31_2 1.416(8)
C31_2 C32_2 1.420(8)
C31_2 C87_2 1.478(5)
C32_2 C33_2 1.381(8)
C33_2 C34_2 1.395(9)
C33_2 C35_2 1.540(10)
C34_2 O5_2 1.412(8)
O5_2 C59_2 1.495(7)
C35_2 C36_2 1.546(10)
C36_2 C37_2 1.359(8)
C36_2 C41_2 1.405(8)
C37_2 C38_2 1.374(7)
C38_2 C39_2 1.440(7)
C38_2 C91_2 1.487(5)
C39_2 C40_2 1.393(7)
C40_2 C41_2 1.385(8)
C40_2 C42_2 1.533(8)
C41_2 O6_2 1.423(7)
O6_2 C70_2 1.455(7)
C43_2 C44_2 1.493(7)
C44_2 C49_2 1.368(7)
C44_2 N45_2 1.387(6)
N45_2 C46_2 1.363(6)
C46_2 C47_2 1.370(7)
C46_2 C50_2 1.509(7)
C47_2 C48_2 1.383(7)
C48_2 C49_2 1.353(7)
C50_2 N67_2 1.463(7)
C51_2 C52_2 1.509(7)
C52_2 N53_2 1.321(6)
C52_2 C57_2 1.417(8)
N53_2 C54_2 1.374(6)
C54_2 C55_2 1.364(8)
C54_2 C58_2 1.468(8)
C55_2 C56_2 1.391(8)
C56_2 C57_2 1.325(8)
C58_2 N67_2 1.489(7)
C59_2 C60_2 1.488(9)
C60_2 C65_2 1.340(9)
C60_2 N61_2 1.405(8)
N61_2 C62_2 1.346(7)
C62_2 C63_2 1.393(8)
C62_2 C66_2 1.519(8)
C63_2 C64_2 1.375(10)
C64_2 C65_2 1.409(10)
C66_2 N67_2 1.492(7)
C71_2 C73_2 1.556(2)
C71_2 C74_2 1.557(2)
C71_2 C72_2 1.559(2)
C75_2 C76_2 1.556(2)
C75_2 C78_2 1.557(2)
C75_2 C77_2 1.557(2)
C79_2 C80_2 1.556(2)
C79_2 C81_2 1.557(2)
C79_2 C82_2 1.557(2)
C83_2 C86_2 1.559(2)
C83_2 C85_2 1.560(2)
C83_2 C84_2 1.561(2)
C87_2 C88_2 1.557(2)
C87_2 C90_2 1.560(2)
C87_2 C89_2 1.560(2)
C91_2 C92_2 1.557(2)
C91_2 C94_2 1.558(2)
C91_2 C93_2 1.558(2)
Cu1_3 N1_7 1.943(4)
Cu1_3 N67_3 1.976(4)
Cu1_3 N61_3 2.140(4)
Cu1_3 N53_3 2.178(4)
Cu1_3 N45_3 2.191(5)
O1_3 C1_3 1.371(7)
O1_3 C43_3 1.456(6)
C1_3 C6_3 1.384(8)
C1_3 C2_3 1.395(8)
C2_3 C3_3 1.414(8)
C2_3 C7_3 1.531(10)
C3_3 C4_3 1.372(7)
C4_3 C5_3 1.423(8)
C4_3 C71_3 1.494(5)
C5_3 C6_3 1.367(8)
C6_3 C42_3 1.579(10)
C7_3 C8_3 1.489(10)
C8_3 C13_3 1.391(8)
C8_3 C9_3 1.412(8)
C9_3 C10_3 1.369(7)
C10_3 C11_3 1.447(8)
C10_3 C75_3 1.485(5)
C11_3 C12_3 1.366(7)
C12_3 C13_3 1.397(8)
C12_3 C14_3 1.525(9)
C13_3 O2_3 1.387(7)
O2_3 C68_3 1.469(8)
C14_3 C15_3 1.500(9)
C15_3 C20_3 1.386(7)
C15_3 C16_3 1.410(7)
C16_3 C17_3 1.388(6)
C17_3 C18_3 1.427(6)
C17_3 C79_3 1.484(4)
C18_3 C19_3 1.371(7)
C19_3 C20_3 1.381(7)
C19_3 C21_3 1.561(7)
C20_3 O3_3 1.409(6)
O3_3 C51_3 1.418(6)
C21_3 C22_3 1.530(8)
C22_3 C23_3 1.373(6)
C22_3 C27_3 1.403(7)
C23_3 C24_3 1.419(6)
C24_3 C25_3 1.386(6)
C24_3 C83_3 1.486(4)
C25_3 C26_3 1.407(6)
C26_3 C27_3 1.371(7)
C26_3 C28_3 1.524(7)
C27_3 O4_3 1.407(6)
O4_3 C69_3 1.455(6)
C28_3 C29_3 1.536(7)
C29_3 C34_3 1.397(7)
C29_3 C30_3 1.407(6)
C30_3 C31_3 1.383(6)
C31_3 C32_3 1.456(6)
C31_3 C87_3 1.480(4)
C32_3 C33_3 1.365(7)
C33_3 C34_3 1.415(7)
C33_3 C35_3 1.541(8)
C34_3 O5_3 1.380(6)
O5_3 C59_3 1.449(6)
C35_3 C36_3 1.523(8)
C36_3 C41_3 1.380(8)
C36_3 C37_3 1.387(7)
C37_3 C38_3 1.388(7)
C38_3 C39_3 1.423(7)
C38_3 C91_3 1.484(5)
C39_3 C40_3 1.378(8)
C40_3 C41_3 1.402(8)
C40_3 C42_3 1.492(9)
C41_3 O6_3 1.409(7)
O6_3 C70_3 1.438(7)
C43_3 C44_3 1.506(8)
C44_3 N45_3 1.354(7)
C44_3 C49_3 1.408(8)
N45_3 C46_3 1.350(7)
C46_3 C47_3 1.353(8)
C46_3 C50_3 1.519(8)
C47_3 C48_3 1.403(9)
C48_3 C49_3 1.400(9)
C50_3 N67_3 1.474(7)
C51_3 C52_3 1.511(7)
C52_3 N53_3 1.366(6)
C52_3 C57_3 1.367(8)
N53_3 C54_3 1.349(6)
C54_3 C55_3 1.396(8)
C54_3 C58_3 1.481(8)
C55_3 C56_3 1.364(8)
C56_3 C57_3 1.405(9)
C58_3 N67_3 1.497(7)
C59_3 C60_3 1.474(7)
C60_3 N61_3 1.357(6)
C60_3 C65_3 1.406(7)
N61_3 C62_3 1.369(6)
C62_3 C63_3 1.370(7)
C62_3 C66_3 1.503(7)
C63_3 C64_3 1.387(7)
C64_3 C65_3 1.392(7)
C66_3 N67_3 1.475(7)
C71_3 C73_3 1.556(2)
C71_3 C74_3 1.557(2)
C71_3 C72_3 1.558(2)
C75_3 C78_3 1.557(2)
C75_3 C77_3 1.558(2)
C75_3 C76_3 1.560(2)
C79_3 C81_3 1.557(2)
C79_3 C80_3 1.558(2)
C79_3 C82_3 1.559(2)
C83_3 C84_3 1.557(2)
C83_3 C85_3 1.558(2)
C83_3 C86_3 1.559(2)
C87_3 C90_3 1.557(2)
C87_3 C89_3 1.559(2)
C87_3 C88_3 1.560(2)
C91_3 C93_3 1.558(2)
C91_3 C94_3 1.558(2)
C91_3 C92_3 1.558(2)
Cu1_4 N1_8 1.954(4)
Cu1_4 N67_4 1.976(4)
Cu1_4 N61_4 2.154(5)
Cu1_4 N45_4 2.163(5)
Cu1_4 N53_4 2.168(6)
O1_4 C1_4 1.377(8)
O1_4 C43_4 1.452(7)
C1_4 C2_4 1.367(10)
C1_4 C6_4 1.383(9)
C2_4 C3_4 1.435(9)
C2_4 C7_4 1.510(12)
C3_4 C4_4 1.388(8)
C4_4 C5_4 1.422(8)
C4_4 C71_4 1.484(5)
C5_4 C6_4 1.376(8)
C6_4 C42_4 1.596(12)
C7_4 C8_4 1.460(14)
C8_4 C13_4 1.383(12)
C8_4 C9_4 1.422(10)
C9_4 C10_4 1.392(10)
C10_4 C11_4 1.425(10)
C10_4 C75_4 1.490(5)
C11_4 C12_4 1.408(10)
C12_4 C13_4 1.381(12)
C12_4 C14_4 1.473(15)
C13_4 O2_4 1.432(10)
O2_4 C68_4 1.410(10)
C14_4 C15_4 1.448(14)
C15_4 C20_4 1.366(12)
C15_4 C16_4 1.418(10)
C16_4 C17_4 1.420(10)
C17_4 C18_4 1.421(10)
C17_4 C79_4 1.486(5)
C18_4 C19_4 1.446(10)
C19_4 C20_4 1.373(12)
C19_4 C21_4 1.662(17)
C20_4 O3_4 1.450(10)
O3_4 C51_4 1.459(9)
C21_4 C22_4 1.290(17)
C22_4 C27_4 1.371(13)
C22_4 C23_4 1.374(11)
C23_4 C24_4 1.426(11)
C24_4 C25_4 1.408(11)
C24_4 C83_4 1.475(5)
C25_4 C26_4 1.461(12)
C26_4 C27_4 1.370(13)
C26_4 C28_4 1.598(18)
C27_4 O4_4 1.427(12)
C28_4 C29_4 1.555(17)
O4_4 C69_4 1.522(11)
C29_4 C34_4 1.379(11)
C29_4 C30_4 1.399(10)
C30_4 C31_4 1.413(10)
C31_4 C32_4 1.415(10)
C31_4 C87_4 1.487(5)
C32_4 C33_4 1.396(10)
C33_4 C34_4 1.396(12)
C33_4 C35_4 1.475(14)
C34_4 O5_4 1.416(9)
O5_4 C59_4 1.436(8)
C35_4 C36_4 1.504(14)
C36_4 C37_4 1.392(10)
C36_4 C41_4 1.393(11)
C37_4 C38_4 1.437(10)
C38_4 C39_4 1.388(10)
C38_4 C91_4 1.485(5)
C39_4 C40_4 1.400(9)
C40_4 C41_4 1.390(11)
C40_4 C42_4 1.501(13)
C41_4 O6_4 1.424(9)
O6_4 C70_4 1.448(8)
C43_4 C44_4 1.554(8)
C44_4 C49_4 1.355(9)
C44_4 N45_4 1.370(8)
N45_4 C46_4 1.362(7)
C46_4 C47_4 1.341(9)
C46_4 C50_4 1.509(9)
C47_4 C48_4 1.339(10)
C48_4 C49_4 1.399(9)
C50_4 N67_4 1.460(8)
C51_4 C52_4 1.464(10)
C52_4 C57_4 1.393(10)
C52_4 N53_4 1.409(9)
N53_4 C54_4 1.361(8)
C54_4 C55_4 1.384(10)
C54_4 C58_4 1.425(9)
C55_4 C56_4 1.418(11)
C56_4 C57_4 1.377(12)
C58_4 N67_4 1.499(8)
C59_4 C60_4 1.475(9)
C60_4 N61_4 1.330(8)
C60_4 C65_4 1.433(10)
N61_4 C62_4 1.378(7)
C62_4 C63_4 1.358(8)
C62_4 C66_4 1.530(8)
C63_4 C64_4 1.344(9)
C64_4 C65_4 1.373(10)
C66_4 N67_4 1.484(8)
C71_4 C74_4 1.557(2)
C71_4 C73_4 1.559(2)
C71_4 C72_4 1.559(2)
C75_4 C77_4 1.557(2)
C75_4 C76_4 1.558(2)
C75_4 C78_4 1.558(2)
C79_4 C82_4 1.557(2)
C79_4 C80_4 1.558(2)
C79_4 C81_4 1.559(2)
C83_4 C84_4 1.559(2)
C83_4 C86_4 1.560(2)
C83_4 C85_4 1.560(2)
C87_4 C89_4 1.558(2)
C87_4 C88_4 1.558(2)
C87_4 C90_4 1.558(2)
C91_4 C93_4 1.558(2)
C91_4 C92_4 1.559(2)
C91_4 C94_4 1.559(2)
N1_5 C2_5 1.116(5)
C2_5 C3_5 1.460(6)
C3_5 C8_5 1.365(7)
C3_5 C4_5 1.416(7)
C4_5 C5_5 1.376(8)
C5_5 C6_5 1.396(8)
C6_5 C7_5 1.377(8)
C7_5 C8_5 1.394(8)
N1_6 C2_6 1.119(12)
C2_6 C3_6 1.441(12)
C3_6 C8_6 1.385(12)
C3_6 C4_6 1.417(13)
C4_6 C5_6 1.362(13)
C5_6 C6_6 1.416(15)
C6_6 C7_6 1.348(14)
C7_6 C8_6 1.396(13)
N1_6 C2_6 1.110(12)
C2_6 C3_6 1.442(12)
C3_6 C4_6 1.416(13)
C3_6 C8_6 1.398(13)
C4_6 C5_6 1.380(13)
C5_6 C6_6 1.376(14)
C7_6 C8_6 1.378(14)
N1_7 C2_7 1.118(5)
C2_7 C3_7 1.437(7)
C3_7 C8_7 1.372(8)
C3_7 C4_7 1.398(8)
C4_7 C5_7 1.363(8)
C5_7 C6_7 1.398(9)
C6_7 C7_7 1.358(9)
C7_7 C8_7 1.394(9)
N1_8 C2_8 1.124(6)
C2_8 C3_8 1.429(8)
C3_8 C4_8 1.318(10)
C3_8 C8_8 1.439(10)
C4_8 C5_8 1.389(10)
C5_8 C6_8 1.357(12)
C6_8 C7_8 1.408(13)
C7_8 C8_8 1.380(11)
Cl1_11 O3_11 1.419(4)
Cl1_11 O2_11 1.442(4)
Cl1_11 O1_11 1.444(4)
Cl1_11 O4_11 1.444(4)
Cl1_12 O3_12 1.409(4)
Cl1_12 O2_12 1.421(4)
Cl1_12 O1_12 1.441(4)
Cl1_12 O4_12 1.459(4)
Cl1_13 O3_13 1.362(5)
Cl1_13 O1_13 1.432(4)
Cl1_13 O4_13 1.455(6)
Cl1_13 O2_13 1.461(5)
Cl1_14 O2_14 1.406(5)
Cl1_14 O3_14 1.415(5)
Cl1_14 O1_14 1.429(5)
Cl1_14 O4_14 1.435(5)
Cl1_15 O2_15 1.370(6)
Cl1_15 O3_15 1.416(7)
Cl1_15 O4_15 1.424(8)
Cl1_15 O1_15 1.429(6)
Cl1_16 O2_16 1.389(7)
Cl1_16 O4_16 1.427(8)
Cl1_16 O1_16 1.429(6)
Cl1_16 O3_16 1.432(6)
Cl1_17 O2_17 1.379(6)
Cl1_17 O4_17 1.397(8)
Cl1_17 O3_17 1.428(8)
Cl1_17 O1_17 1.449(6)
Cl1_18 O1_18 1.388(7)
Cl1_18 O3_18 1.413(7)
Cl1_18 O4_18 1.468(8)
Cl1_18 O2_18 1.486(8)
N1_19 C2_19 1.099(10)
C2_19 C3_19 1.406(12)
C3_19 C8_19 1.386(13)
C3_19 C4_19 1.416(13)
C4_19 C5_19 1.380(14)
C5_19 C6_19 1.355(15)
C6_19 C7_19 1.352(15)
C7_19 C8_19 1.399(15)
N1_20 C2_20 1.103(15)
C2_20 C3_20 1.418(14)
C3_20 C8_20 1.393(14)
C3_20 C4_20 1.409(14)
C4_20 C5_20 1.374(14)
C5_20 C6_20 1.356(14)
C6_20 C7_20 1.368(14)
C7_20 C8_20 1.398(14)
N1_21 C2_21 1.079(10)
C2_21 C3_21 1.426(12)
C3_21 C4_21 1.368(15)
C3_21 C8_21 1.432(13)
C4_21 C5_21 1.417(16)
C5_21 C6_21 1.404(17)
C6_21 C7_21 1.379(16)
C7_21 C8_21 1.367(14)
C1_22 Cl1A_22 1.772(8)
C1_22 Cl3A_22 1.789(9)
C1_22 Cl2A_22 1.777(10)
C1_22 Cl3B_22 1.755(9)
C1_22 Cl1B_22 1.756(8)
C1_22 Cl2B_22 1.769(9)
C1_22 Cl1C_22 1.699(15)
C1_22 Cl2C_22 1.777(7)
C1_22 Cl3C_22 1.702(18)
O_100 C_100 1.356(17)
O_101 C_101 1.328(17)
