#------------------------------------------------------------------------------
#$Date: 2022-10-28 01:59:43 +0300 (Fri, 28 Oct 2022) $
#$Revision: 278842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711599.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_7711599
loop_
_publ_author_name
'Yuan, Qingbing'
'Huang, Zeming'
'Wu, weikang'
'Hong, Dongjing'
'Zhu, Shan'
'Wei, Jieding'
'Zhou, Shuangliu'
'Wang, Shaowu'
_publ_section_title
;
 Halide-Bridged Tetranuclear Organocopper(I) Clusters Supported by the
 Indolyl-based NCN Pincer Ligands and Their Catalytic Activities towards
 Hydrophosphination of Alkenes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02654F
_journal_year                    2022
_chemical_formula_moiety         'C56 H72 Cl2 Cu4 N6, 0.825[C4H8O]'
_chemical_formula_sum            'C56 H72 Cl2 Cu4 N6'
_chemical_formula_weight         1154.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-18 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1754(12)
_cell_length_b                   12.3278(7)
_cell_length_c                   44.251(2)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.21
_cell_volume                     11823.8(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            136059
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         1.136
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3221
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1182 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.4320.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         26767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0456P)²+2.9351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15891
_reflns_number_total             26767
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02654f2.cif
_cod_data_source_block           210514b
_cod_original_cell_volume        11823.9(11)
_cod_database_code               7711599
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.757
_shelx_estimated_absorpt_t_min   0.727
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C51(H51), C54(H54), C79(H79), C82(H82), C107(H107),
 C110(H110)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
  C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21),
 C32(H32), C33(H33), C34(H34), C35(H35), C44(H44), C47(H47), C48(H48), C49(H49),
  C60(H60), C61(H61), C62(H62), C63(H63), C72(H72), C75(H75), C76(H76),
 C77(H77), C88(H88), C89(H89), C90(H90), C91(H91), C100(H100), C103(H103),
 C104(H104), C105(H105)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C108(H10C,H10D,H10E), C109(H10F,H10G,H10H), C111(H11C,
 H11D,H11E), C112(H11F,H11G,H11H)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 264 electrons were 
found in a volume of 1948Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
0.06[C4H8O] per Asymmetric Unit 
which account for 264 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75128(2) 0.23085(4) 0.34990(2) 0.06478(14) Uani 1 1 d . . . . .
Cu2 Cu 0.85552(2) 0.23184(4) 0.33795(2) 0.05743(13) Uani 1 1 d . . . . .
Cu3 Cu 0.87305(2) 0.08604(4) 0.39149(2) 0.05285(12) Uani 1 1 d . . . . .
Cu4 Cu 0.85797(2) 0.28063(3) 0.39436(2) 0.04312(11) Uani 1 1 d . . . . .
Cl1 Cl 0.75763(4) 0.23437(9) 0.40140(2) 0.0646(3) Uani 1 1 d . . . . .
Cl2 Cl 0.82524(5) 0.03535(9) 0.34382(3) 0.0723(3) Uani 1 1 d . . . . .
N1 N 0.75833(14) 0.3648(3) 0.29982(7) 0.0674(9) Uani 1 1 d . . . . .
N2 N 0.66986(14) 0.1857(3) 0.31650(9) 0.0746(10) Uani 1 1 d . . . . .
N3 N 0.86592(11) 0.4397(2) 0.39348(6) 0.0382(6) Uani 1 1 d . . . . .
N4 N 0.96415(13) 0.1988(2) 0.43599(6) 0.0447(7) Uani 1 1 d . . . . .
N5 N 0.88168(17) -0.0106(3) 0.43296(8) 0.0694(9) Uani 1 1 d . . . . .
N6 N 0.94074(12) 0.2056(2) 0.33464(6) 0.0426(7) Uani 1 1 d . . . . .
C1 C 0.79572(15) 0.3527(3) 0.32934(8) 0.0528(9) Uani 1 1 d . . . . .
C2 C 0.80399(15) 0.4588(3) 0.34124(8) 0.0476(9) Uani 1 1 d . . . . .
C3 C 0.77143(16) 0.5347(4) 0.31845(9) 0.0606(11) Uani 1 1 d . . . . .
C4 C 0.7638(2) 0.6468(4) 0.31717(11) 0.0807(14) Uani 1 1 d . . . . .
H4 H 0.784071 0.690808 0.333204 0.097 Uiso 1 1 calc R U . . .
C5 C 0.7252(3) 0.6911(5) 0.29130(14) 0.105(2) Uani 1 1 d . . . . .
H5 H 0.718680 0.765620 0.290349 0.126 Uiso 1 1 calc R U . . .
C6 C 0.6965(3) 0.6273(7) 0.26710(15) 0.118(3) Uani 1 1 d . . . . .
H6 H 0.670929 0.660110 0.250227 0.142 Uiso 1 1 calc R U . . .
C7 C 0.7042(2) 0.5175(6) 0.26687(11) 0.1020(19) Uani 1 1 d . . . . .
H7 H 0.684972 0.475287 0.250178 0.122 Uiso 1 1 calc R U . . .
C8 C 0.74250(17) 0.4714(4) 0.29313(9) 0.0698(12) Uani 1 1 d . . . . .
C9 C 0.7294(2) 0.2754(5) 0.28089(10) 0.0944(16) Uani 1 1 d . . . . .
H9A H 0.755436 0.211543 0.284978 0.113 Uiso 1 1 calc R U . . .
H9B H 0.724578 0.293859 0.259204 0.113 Uiso 1 1 calc R U . . .
C10 C 0.6660(2) 0.2511(5) 0.28813(13) 0.1070(19) Uani 1 1 d . . . . .
H10A H 0.645472 0.319091 0.290452 0.128 Uiso 1 1 calc R U . . .
H10B H 0.641096 0.212517 0.270803 0.128 Uiso 1 1 calc R U . . .
C11 C 0.6717(2) 0.0692(5) 0.30872(15) 0.112(2) Uani 1 1 d . . . . .
H11A H 0.709380 0.054200 0.301651 0.135 Uiso 1 1 calc R U . . .
H11B H 0.637166 0.052556 0.291904 0.135 Uiso 1 1 calc R U . . .
C12 C 0.6689(3) -0.0022(5) 0.33555(19) 0.132(3) Uani 1 1 d . . . . .
H12A H 0.704240 0.012296 0.352137 0.159 Uiso 1 1 calc R U . . .
H12B H 0.671012 -0.077498 0.329460 0.159 Uiso 1 1 calc R U . . .
C13 C 0.6111(2) 0.0157(5) 0.34695(17) 0.137(3) Uani 1 1 d . . . . .
H13A H 0.611778 -0.027352 0.365364 0.164 Uiso 1 1 calc R U . . .
H13B H 0.575679 -0.006251 0.331279 0.164 Uiso 1 1 calc R U . . .
C14 C 0.6062(2) 0.1350(5) 0.35430(16) 0.114(2) Uani 1 1 d . . . . .
H14A H 0.566931 0.148318 0.360027 0.137 Uiso 1 1 calc R U . . .
H14B H 0.638726 0.153922 0.371827 0.137 Uiso 1 1 calc R U . . .
C15 C 0.61105(19) 0.2055(5) 0.32743(13) 0.0975(17) Uani 1 1 d . . . . .
H15A H 0.609324 0.281000 0.333366 0.117 Uiso 1 1 calc R U . . .
H15B H 0.576157 0.191580 0.310569 0.117 Uiso 1 1 calc R U . . .
C16 C 0.83875(15) 0.4962(3) 0.37004(8) 0.0456(8) Uani 1 1 d . . . . .
H16 H 0.842386 0.571061 0.372268 0.055 Uiso 1 1 calc R U . . .
C17 C 0.90436(15) 0.4976(3) 0.41873(8) 0.0440(8) Uani 1 1 d . . . . .
C18 C 0.88574(18) 0.5059(3) 0.44698(9) 0.0572(10) Uani 1 1 d . . . . .
C19 C 0.9238(2) 0.5610(4) 0.47087(10) 0.0828(14) Uani 1 1 d . . . . .
H19 H 0.912112 0.567912 0.489756 0.099 Uiso 1 1 calc R U . . .
C20 C 0.9778(3) 0.6052(4) 0.46726(13) 0.0970(17) Uani 1 1 d . . . . .
H20 H 1.002500 0.642430 0.483582 0.116 Uiso 1 1 calc R U . . .
C21 C 0.9961(2) 0.5956(4) 0.44010(13) 0.0855(15) Uani 1 1 d . . . . .
H21 H 1.033355 0.626370 0.438150 0.103 Uiso 1 1 calc R U . . .
C22 C 0.96046(17) 0.5404(3) 0.41480(10) 0.0596(10) Uani 1 1 d . . . . .
C23 C 0.8254(2) 0.4597(3) 0.45112(9) 0.0734(13) Uani 1 1 d . . . . .
H23 H 0.812908 0.404333 0.435120 0.088 Uiso 1 1 calc R U . . .
C24 C 0.7748(2) 0.5447(5) 0.44662(14) 0.123(2) Uani 1 1 d . . . . .
H24A H 0.787960 0.604898 0.460192 0.184 Uiso 1 1 calc R U . . .
H24B H 0.738089 0.513738 0.451250 0.184 Uiso 1 1 calc R U . . .
H24C H 0.766378 0.569433 0.425570 0.184 Uiso 1 1 calc R U . . .
C25 C 0.8284(3) 0.4057(5) 0.48196(13) 0.126(2) Uani 1 1 d . . . . .
H25A H 0.861854 0.354578 0.485747 0.188 Uiso 1 1 calc R U . . .
H25B H 0.790339 0.368454 0.481798 0.188 Uiso 1 1 calc R U . . .
H25C H 0.835052 0.459581 0.497975 0.188 Uiso 1 1 calc R U . . .
C26 C 0.98339(18) 0.5311(4) 0.38506(11) 0.0743(12) Uani 1 1 d . . . . .
H26 H 0.959221 0.474616 0.372386 0.089 Uiso 1 1 calc R U . . .
C27 C 0.9747(2) 0.6371(5) 0.36653(13) 0.1138(19) Uani 1 1 d . . . . .
H27A H 0.931598 0.655048 0.361224 0.171 Uiso 1 1 calc R U . . .
H27B H 0.990123 0.628316 0.347984 0.171 Uiso 1 1 calc R U . . .
H27C H 0.996847 0.694419 0.378780 0.171 Uiso 1 1 calc R U . . .
C28 C 1.05162(19) 0.4976(4) 0.39113(14) 0.1042(18) Uani 1 1 d . . . . .
H28A H 1.076967 0.557972 0.399628 0.156 Uiso 1 1 calc R U . . .
H28B H 1.062042 0.475634 0.372058 0.156 Uiso 1 1 calc R U . . .
H28C H 1.058494 0.438280 0.405501 0.156 Uiso 1 1 calc R U . . .
C29 C 0.93810(14) 0.1986(3) 0.40434(7) 0.0386(7) Uani 1 1 d . . . . .
C30 C 0.98873(14) 0.2082(3) 0.38953(7) 0.0393(8) Uani 1 1 d . . . . .
C31 C 1.04489(15) 0.2136(3) 0.41303(7) 0.0444(8) Uani 1 1 d . . . . .
C32 C 1.10757(17) 0.2253(3) 0.41251(9) 0.0627(11) Uani 1 1 d . . . . .
H32 H 1.120167 0.228813 0.393778 0.075 Uiso 1 1 calc R U . . .
C33 C 1.15016(19) 0.2314(4) 0.43992(10) 0.0773(13) Uani 1 1 d . . . . .
H33 H 1.191681 0.240314 0.439646 0.093 Uiso 1 1 calc R U . . .
C34 C 1.1322(2) 0.2245(4) 0.46792(10) 0.0780(13) Uani 1 1 d . . . . .
H34 H 1.162018 0.228159 0.486156 0.094 Uiso 1 1 calc R U . . .
C35 C 1.07130(19) 0.2124(3) 0.46944(9) 0.0649(11) Uani 1 1 d . . . . .
H35 H 1.059370 0.207404 0.488318 0.078 Uiso 1 1 calc R U . . .
C36 C 1.02819(16) 0.2080(3) 0.44157(8) 0.0470(8) Uani 1 1 d . . . . .
C37 C 0.93072(19) 0.1586(3) 0.45864(8) 0.0597(10) Uani 1 1 d . . . . .
H37A H 0.888988 0.186979 0.454019 0.072 Uiso 1 1 calc R U . . .
H37B H 0.950761 0.183643 0.479079 0.072 Uiso 1 1 calc R U . . .
C38 C 0.9287(2) 0.0353(3) 0.45832(10) 0.0767(13) Uani 1 1 d . . . . .
H38A H 0.968882 0.008051 0.456641 0.092 Uiso 1 1 calc R U . . .
H38B H 0.920615 0.010205 0.477858 0.092 Uiso 1 1 calc R U . . .
C39 C 0.8995(3) -0.1258(4) 0.42824(14) 0.117(2) Uani 1 1 d . . . . .
H39A H 0.905876 -0.164354 0.447770 0.141 Uiso 1 1 calc R U . . .
H39B H 0.938035 -0.126808 0.421163 0.141 Uiso 1 1 calc R U . . .
C40 C 0.8499(4) -0.1829(5) 0.40469(18) 0.146(3) Uani 1 1 d . . . . .
H40A H 0.848247 -0.151017 0.384491 0.175 Uiso 1 1 calc R U . . .
H40B H 0.861008 -0.258690 0.403607 0.175 Uiso 1 1 calc R U . . .
C41 C 0.7868(4) -0.1756(6) 0.4123(2) 0.184(4) Uani 1 1 d . . . . .
H41A H 0.756155 -0.204339 0.395248 0.221 Uiso 1 1 calc R U . . .
H41B H 0.785938 -0.218965 0.430501 0.221 Uiso 1 1 calc R U . . .
C42 C 0.7718(3) -0.0614(5) 0.41810(15) 0.126(2) Uani 1 1 d . . . . .
H42A H 0.733004 -0.058847 0.424925 0.151 Uiso 1 1 calc R U . . .
H42B H 0.766827 -0.020471 0.399021 0.151 Uiso 1 1 calc R U . . .
C43 C 0.8211(2) -0.0110(4) 0.44200(12) 0.0957(16) Uani 1 1 d . . . . .
H43A H 0.809500 0.062997 0.445542 0.115 Uiso 1 1 calc R U . . .
H43B H 0.824784 -0.050550 0.461259 0.115 Uiso 1 1 calc R U . . .
C44 C 0.98802(15) 0.2030(3) 0.35742(7) 0.0422(8) Uani 1 1 d . . . . .
H44 H 1.026288 0.196923 0.352126 0.051 Uiso 1 1 calc R U . . .
C45 C 0.95275(14) 0.1814(3) 0.30457(7) 0.0436(8) Uani 1 1 d . . . . .
C46 C 0.95199(16) 0.2668(3) 0.28349(8) 0.0571(10) Uani 1 1 d . . . . .
C47 C 0.96204(19) 0.2417(4) 0.25441(9) 0.0759(13) Uani 1 1 d . . . . .
H47 H 0.962381 0.297446 0.240284 0.091 Uiso 1 1 calc R U . . .
C48 C 0.97142(19) 0.1379(5) 0.24589(10) 0.0795(14) Uani 1 1 d . . . . .
H48 H 0.977442 0.123112 0.226132 0.095 Uiso 1 1 calc R U . . .
C49 C 0.97190(18) 0.0558(4) 0.26672(10) 0.0701(12) Uani 1 1 d . . . . .
H49 H 0.978597 -0.014895 0.260841 0.084 Uiso 1 1 calc R U . . .
C50 C 0.96271(15) 0.0746(3) 0.29635(8) 0.0548(10) Uani 1 1 d . . . . .
C51 C 0.9461(2) 0.3831(4) 0.29316(10) 0.0801(14) Uani 1 1 d . . . . .
H51 H 0.931759 0.381923 0.312643 0.096 Uiso 1 1 calc R U . . .
C52 C 0.9005(3) 0.4480(5) 0.27044(15) 0.157(3) Uani 1 1 d . . . . .
H52A H 0.912055 0.447539 0.250736 0.236 Uiso 1 1 calc R U . . .
H52B H 0.899938 0.521362 0.277681 0.236 Uiso 1 1 calc R U . . .
H52C H 0.860130 0.416782 0.268362 0.236 Uiso 1 1 calc R U . . .
C53 C 1.0095(3) 0.4380(5) 0.29958(17) 0.156(3) Uani 1 1 d . . . . .
H53A H 1.035791 0.403953 0.317033 0.234 Uiso 1 1 calc R U . . .
H53B H 1.004936 0.513442 0.303954 0.234 Uiso 1 1 calc R U . . .
H53C H 1.027563 0.430931 0.281777 0.234 Uiso 1 1 calc R U . . .
C54 C 0.96521(18) -0.0200(3) 0.31856(9) 0.0663(11) Uani 1 1 d . . . . .
H54 H 0.949607 0.006057 0.336382 0.080 Uiso 1 1 calc R U . . .
C55 C 1.0319(2) -0.0573(4) 0.33055(12) 0.1052(18) Uani 1 1 d . . . . .
H55A H 1.048536 -0.083645 0.313608 0.158 Uiso 1 1 calc R U . . .
H55B H 1.032681 -0.114205 0.345429 0.158 Uiso 1 1 calc R U . . .
H55C H 1.056212 0.002755 0.340142 0.158 Uiso 1 1 calc R U . . .
C56 C 0.9246(2) -0.1156(4) 0.30464(11) 0.0899(15) Uani 1 1 d . . . . .
H56A H 0.882708 -0.091473 0.298040 0.135 Uiso 1 1 calc R U . . .
H56B H 0.926550 -0.171434 0.319937 0.135 Uiso 1 1 calc R U . . .
H56C H 0.939048 -0.143747 0.287230 0.135 Uiso 1 1 calc R U . . .
Cu5 Cu 0.34260(2) 0.54704(3) 0.34825(2) 0.04396(11) Uani 1 1 d . . . . .
Cu6 Cu 0.39228(2) 0.38869(3) 0.33063(2) 0.04701(11) Uani 1 1 d . . . . .
Cu7 Cu 0.39392(2) 0.41802(3) 0.39099(2) 0.04211(11) Uani 1 1 d . . . . .
Cu8 Cu 0.48047(2) 0.50587(4) 0.37371(2) 0.05115(12) Uani 1 1 d . . . . .
Cl3 Cl 0.45296(5) 0.27889(8) 0.36638(2) 0.0632(3) Uani 1 1 d . . . . .
Cl4 Cl 0.45233(4) 0.55620(8) 0.32327(2) 0.0586(2) Uani 1 1 d . . . . .
N7 N 0.27106(12) 0.4151(2) 0.29805(6) 0.0411(6) Uani 1 1 d . . . . .
N8 N 0.38317(12) 0.3217(2) 0.28528(6) 0.0435(7) Uani 1 1 d . . . . .
N9 N 0.31846(11) 0.3502(2) 0.39779(5) 0.0352(6) Uani 1 1 d . . . . .
N10 N 0.48743(11) 0.5176(2) 0.43799(6) 0.0394(6) Uani 1 1 d . . . . .
N11 N 0.57663(13) 0.5116(2) 0.39769(7) 0.0562(8) Uani 1 1 d . . . . .
N12 N 0.34946(11) 0.6869(2) 0.36729(6) 0.0354(6) Uani 1 1 d . . . . .
C57 C 0.29900(14) 0.4176(2) 0.32918(7) 0.0367(7) Uani 1 1 d . . . . .
C58 C 0.26371(13) 0.3484(3) 0.34395(7) 0.0377(7) Uani 1 1 d . . . . .
C59 C 0.21464(14) 0.3021(3) 0.32080(7) 0.0435(8) Uani 1 1 d . . . . .
C60 C 0.16785(16) 0.2262(3) 0.32154(9) 0.0609(11) Uani 1 1 d . . . . .
H60 H 0.162194 0.197745 0.340209 0.073 Uiso 1 1 calc R U . . .
C61 C 0.13014(18) 0.1946(4) 0.29374(10) 0.0738(12) Uani 1 1 d . . . . .
H61 H 0.098900 0.144339 0.293829 0.089 Uiso 1 1 calc R U . . .
C62 C 0.13840(18) 0.2368(4) 0.26583(9) 0.0724(12) Uani 1 1 d . . . . .
H62 H 0.112685 0.213686 0.247562 0.087 Uiso 1 1 calc R U . . .
C63 C 0.18328(17) 0.3116(3) 0.26444(8) 0.0581(10) Uani 1 1 d . . . . .
H63 H 0.188509 0.339331 0.245623 0.070 Uiso 1 1 calc R U . . .
C64 C 0.22101(15) 0.3447(3) 0.29232(7) 0.0447(8) Uani 1 1 d . . . . .
C65 C 0.29919(16) 0.4629(3) 0.27432(8) 0.0492(9) Uani 1 1 d . . . . .
H65A H 0.324137 0.524483 0.283021 0.059 Uiso 1 1 calc R U . . .
H65B H 0.266922 0.489368 0.257625 0.059 Uiso 1 1 calc R U . . .
C66 C 0.33973(17) 0.3824(3) 0.26118(8) 0.0533(9) Uani 1 1 d . . . . .
H66A H 0.313329 0.331089 0.247940 0.064 Uiso 1 1 calc R U . . .
H66B H 0.363091 0.421696 0.248500 0.064 Uiso 1 1 calc R U . . .
C67 C 0.36159(18) 0.2085(3) 0.28838(8) 0.0559(10) Uani 1 1 d . . . . .
H67A H 0.319242 0.210658 0.290965 0.067 Uiso 1 1 calc R U . . .
H67B H 0.386481 0.176429 0.306893 0.067 Uiso 1 1 calc R U . . .
C68 C 0.3650(2) 0.1370(3) 0.26102(9) 0.0724(12) Uani 1 1 d . . . . .
H68A H 0.353418 0.063568 0.265230 0.087 Uiso 1 1 calc R U . . .
H68B H 0.335744 0.162936 0.242963 0.087 Uiso 1 1 calc R U . . .
C69 C 0.4286(2) 0.1364(4) 0.25429(10) 0.0865(15) Uani 1 1 d . . . . .
H69A H 0.428121 0.096064 0.235425 0.104 Uiso 1 1 calc R U . . .
H69B H 0.456823 0.100306 0.271009 0.104 Uiso 1 1 calc R U . . .
C70 C 0.4513(2) 0.2508(4) 0.25074(10) 0.0776(13) Uani 1 1 d . . . . .
H70A H 0.493785 0.248616 0.248442 0.093 Uiso 1 1 calc R U . . .
H70B H 0.426579 0.283689 0.232312 0.093 Uiso 1 1 calc R U . . .
C71 C 0.44670(17) 0.3181(3) 0.27875(9) 0.0595(10) Uani 1 1 d . . . . .
H71A H 0.474845 0.288681 0.296679 0.071 Uiso 1 1 calc R U . . .
H71B H 0.459840 0.391540 0.275655 0.071 Uiso 1 1 calc R U . . .
C72 C 0.27198(14) 0.3247(3) 0.37605(7) 0.0398(8) Uani 1 1 d . . . . .
H72 H 0.240299 0.286467 0.382049 0.048 Uiso 1 1 calc R U . . .
C73 C 0.31484(13) 0.3166(3) 0.42855(7) 0.0363(7) Uani 1 1 d . . . . .
C74 C 0.32569(15) 0.2076(3) 0.43718(7) 0.0456(8) Uani 1 1 d . . . . .
C75 C 0.31990(16) 0.1779(3) 0.46672(8) 0.0550(10) Uani 1 1 d . . . . .
H75 H 0.325719 0.105735 0.472727 0.066 Uiso 1 1 calc R U . . .
C76 C 0.30584(17) 0.2522(4) 0.48727(8) 0.0605(11) Uani 1 1 d . . . . .
H76 H 0.302280 0.230209 0.506922 0.073 Uiso 1 1 calc R U . . .
C77 C 0.29709(16) 0.3586(3) 0.47882(8) 0.0548(9) Uani 1 1 d . . . . .
H77 H 0.288080 0.408611 0.492969 0.066 Uiso 1 1 calc R U . . .
C78 C 0.30137(14) 0.3936(3) 0.44951(7) 0.0427(8) Uani 1 1 d . . . . .
C79 C 0.34569(19) 0.1241(3) 0.41604(9) 0.0620(11) Uani 1 1 d . . . . .
H79 H 0.348896 0.161140 0.396839 0.074 Uiso 1 1 calc R U . . .
C80 C 0.2994(3) 0.0338(4) 0.40771(13) 0.125(2) Uani 1 1 d . . . . .
H80A H 0.296028 -0.005178 0.426070 0.187 Uiso 1 1 calc R U . . .
H80B H 0.312686 -0.014804 0.393464 0.187 Uiso 1 1 calc R U . . .
H80C H 0.259919 0.063721 0.398291 0.187 Uiso 1 1 calc R U . . .
C81 C 0.4094(3) 0.0812(4) 0.43077(12) 0.114(2) Uani 1 1 d . . . . .
H81A H 0.439236 0.138235 0.431802 0.171 Uiso 1 1 calc R U . . .
H81B H 0.419846 0.022518 0.418541 0.171 Uiso 1 1 calc R U . . .
H81C H 0.409401 0.055591 0.451257 0.171 Uiso 1 1 calc R U . . .
C82 C 0.28677(17) 0.5099(3) 0.43964(9) 0.0554(9) Uani 1 1 d . . . . .
H82 H 0.304545 0.523782 0.421529 0.066 Uiso 1 1 calc R U . . .
C83 C 0.3142(2) 0.5929(3) 0.46451(11) 0.0824(14) Uani 1 1 d . . . . .
H83A H 0.294477 0.586105 0.481746 0.124 Uiso 1 1 calc R U . . .
H83B H 0.307727 0.664790 0.456086 0.124 Uiso 1 1 calc R U . . .
H83C H 0.357671 0.579974 0.471291 0.124 Uiso 1 1 calc R U . . .
C84 C 0.21691(19) 0.5239(4) 0.42970(12) 0.0906(15) Uani 1 1 d . . . . .
H84A H 0.201616 0.480004 0.411803 0.136 Uiso 1 1 calc R U . . .
H84B H 0.207463 0.598717 0.424796 0.136 Uiso 1 1 calc R U . . .
H84C H 0.197753 0.501905 0.446240 0.136 Uiso 1 1 calc R U . . .
C85 C 0.44420(13) 0.5417(3) 0.41138(7) 0.0362(7) Uani 1 1 d . . . . .
C86 C 0.42300(13) 0.6474(3) 0.41573(7) 0.0357(7) Uani 1 1 d . . . . .
C87 C 0.45533(14) 0.6860(3) 0.44553(7) 0.0391(7) Uani 1 1 d . . . . .
C88 C 0.45420(18) 0.7817(3) 0.46228(8) 0.0575(10) Uani 1 1 d . . . . .
H88 H 0.427376 0.837743 0.454362 0.069 Uiso 1 1 calc R U . . .
C89 C 0.4937(2) 0.7917(4) 0.49087(9) 0.0695(12) Uani 1 1 d . . . . .
H89 H 0.493509 0.855427 0.502110 0.083 Uiso 1 1 calc R U . . .
C90 C 0.53320(19) 0.7095(4) 0.50294(9) 0.0674(11) Uani 1 1 d . . . . .
H90 H 0.559257 0.719086 0.522183 0.081 Uiso 1 1 calc R U . . .
C91 C 0.53540(16) 0.6142(3) 0.48756(8) 0.0552(10) Uani 1 1 d . . . . .
H91 H 0.562279 0.558725 0.495870 0.066 Uiso 1 1 calc R U . . .
C92 C 0.49544(14) 0.6037(3) 0.45877(8) 0.0435(8) Uani 1 1 d . . . . .
C93 C 0.52981(15) 0.4271(3) 0.43968(9) 0.0540(9) Uani 1 1 d . . . . .
H93A H 0.508835 0.367433 0.427547 0.065 Uiso 1 1 calc R U . . .
H93B H 0.541658 0.403036 0.460982 0.065 Uiso 1 1 calc R U . . .
C94 C 0.58748(17) 0.4552(4) 0.42804(10) 0.0731(12) Uani 1 1 d . . . . .
H94A H 0.613520 0.500846 0.443301 0.088 Uiso 1 1 calc R U . . .
H94B H 0.610023 0.388759 0.426444 0.088 Uiso 1 1 calc R U . . .
C95 C 0.59269(18) 0.6271(3) 0.40327(10) 0.0704(12) Uani 1 1 d . . . . .
H95A H 0.633823 0.632414 0.416136 0.084 Uiso 1 1 calc R U . . .
H95B H 0.564146 0.659920 0.414432 0.084 Uiso 1 1 calc R U . . .
C96 C 0.5907(2) 0.6878(4) 0.37423(12) 0.0894(15) Uani 1 1 d . . . . .
H96A H 0.602073 0.762689 0.379187 0.107 Uiso 1 1 calc R U . . .
H96B H 0.548767 0.687185 0.362093 0.107 Uiso 1 1 calc R U . . .
C97 C 0.6331(3) 0.6411(5) 0.35524(14) 0.115(2) Uani 1 1 d . . . . .
H97A H 0.675663 0.651376 0.365853 0.138 Uiso 1 1 calc R U . . .
H97B H 0.626874 0.677920 0.335451 0.138 Uiso 1 1 calc R U . . .
C98 C 0.6194(2) 0.5197(5) 0.35023(13) 0.1012(18) Uani 1 1 d . . . . .
H98A H 0.579279 0.510681 0.336587 0.121 Uiso 1 1 calc R U . . .
H98B H 0.650012 0.487453 0.340266 0.121 Uiso 1 1 calc R U . . .
C99 C 0.6199(2) 0.4628(4) 0.37959(12) 0.0852(15) Uani 1 1 d . . . . .
H99A H 0.661463 0.464280 0.392125 0.102 Uiso 1 1 calc R U . . .
H99B H 0.608689 0.387516 0.375194 0.102 Uiso 1 1 calc R U . . .
C100 C 0.38120(14) 0.7118(3) 0.39449(7) 0.0389(7) Uani 1 1 d . . . . .
H100 H 0.375723 0.782196 0.401000 0.047 Uiso 1 1 calc R U . . .
C101 C 0.31928(15) 0.7770(3) 0.34906(7) 0.0401(8) Uani 1 1 d . . . . .
C102 C 0.25508(16) 0.7847(3) 0.34290(8) 0.0477(9) Uani 1 1 d . . . . .
C103 C 0.22799(19) 0.8747(3) 0.32625(9) 0.0659(11) Uani 1 1 d . . . . .
H103 H 0.185265 0.881633 0.321709 0.079 Uiso 1 1 calc R U . . .
C104 C 0.2634(2) 0.9527(3) 0.31653(9) 0.0719(12) Uani 1 1 d . . . . .
H104 H 0.244546 1.012650 0.305721 0.086 Uiso 1 1 calc R U . . .
C105 C 0.3261(2) 0.9433(3) 0.32256(9) 0.0664(11) Uani 1 1 d . . . . .
H105 H 0.349463 0.997477 0.315940 0.080 Uiso 1 1 calc R U . . .
C106 C 0.35579(16) 0.8540(3) 0.33844(8) 0.0473(8) Uani 1 1 d . . . . .
C107 C 0.21509(16) 0.7010(3) 0.35440(9) 0.0598(10) Uani 1 1 d . . . . .
H107 H 0.242527 0.649249 0.367403 0.072 Uiso 1 1 calc R U . . .
C108 C 0.1752(2) 0.7552(4) 0.37449(13) 0.1084(19) Uani 1 1 d . . . . .
H10C H 0.201011 0.797721 0.390298 0.163 Uiso 1 1 calc R U . . .
H10D H 0.154492 0.700490 0.383903 0.163 Uiso 1 1 calc R U . . .
H10E H 0.145274 0.801384 0.361841 0.163 Uiso 1 1 calc R U . . .
C109 C 0.1751(2) 0.6382(4) 0.32832(12) 0.1102(19) Uani 1 1 d . . . . .
H10F H 0.146540 0.686680 0.315687 0.165 Uiso 1 1 calc R U . . .
H10G H 0.152690 0.583260 0.336732 0.165 Uiso 1 1 calc R U . . .
H10H H 0.200658 0.604609 0.315973 0.165 Uiso 1 1 calc R U . . .
C110 C 0.42555(17) 0.8441(3) 0.34295(8) 0.0546(9) Uani 1 1 d . . . . .
H110 H 0.436750 0.771133 0.350984 0.066 Uiso 1 1 calc R U . . .
C111 C 0.4600(2) 0.9238(4) 0.36648(11) 0.0921(16) Uani 1 1 d . . . . .
H11C H 0.449364 0.996567 0.359604 0.138 Uiso 1 1 calc R U . . .
H11D H 0.503627 0.913346 0.368684 0.138 Uiso 1 1 calc R U . . .
H11E H 0.448889 0.912120 0.386040 0.138 Uiso 1 1 calc R U . . .
C112 C 0.4475(2) 0.8547(4) 0.31275(9) 0.0788(13) Uani 1 1 d . . . . .
H11F H 0.425604 0.803980 0.297952 0.118 Uiso 1 1 calc R U . . .
H11G H 0.490927 0.839780 0.316354 0.118 Uiso 1 1 calc R U . . .
H11H H 0.439840 0.927130 0.304882 0.118 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu2 Cu1 Cu3 56.837(17) . . ?
Cu2 Cu1 Cu4 57.477(16) . . ?
Cu2 Cu1 Cl2 54.88(3) . . ?
Cu4 Cu1 Cu3 44.462(14) . . ?
Cu4 Cu1 Cl2 80.82(2) . . ?
Cl1 Cu1 Cu2 110.74(3) . . ?
Cl1 Cu1 Cu3 66.02(3) . . ?
Cl1 Cu1 Cu4 54.81(3) . . ?
Cl1 Cu1 Cl2 100.97(4) . . ?
Cl2 Cu1 Cu3 40.21(2) . . ?
N2 Cu1 Cu2 122.69(10) . . ?
N2 Cu1 Cu3 133.27(11) . . ?
N2 Cu1 Cu4 177.59(12) . . ?
N2 Cu1 Cl1 124.32(11) . . ?
N2 Cu1 Cl2 97.34(10) . . ?
C1 Cu1 Cu2 50.30(10) . . ?
C1 Cu1 Cu3 102.46(9) . . ?
C1 Cu1 Cu4 75.22(9) . . ?
C1 Cu1 Cl1 119.24(10) . . ?
C1 Cu1 Cl2 102.85(10) . . ?
C1 Cu1 N2 106.80(15) . . ?
Cu1 Cu2 Cu3 78.16(2) . . ?
Cu1 Cu2 Cu4 67.733(18) . . ?
Cu1 Cu2 Cl2 72.24(3) . . ?
Cu4 Cu2 Cu3 51.962(15) . . ?
Cl2 Cu2 Cu3 47.64(3) . . ?
Cl2 Cu2 Cu4 94.35(3) . . ?
N6 Cu2 Cu1 167.49(8) . . ?
N6 Cu2 Cu3 89.64(8) . . ?
N6 Cu2 Cu4 106.91(8) . . ?
N6 Cu2 Cl2 97.49(9) . . ?
N6 Cu2 C1 136.94(14) . . ?
C1 Cu2 Cu1 55.03(11) . . ?
C1 Cu2 Cu3 125.89(10) . . ?
C1 Cu2 Cu4 83.46(10) . . ?
C1 Cu2 Cl2 123.83(11) . . ?
Cu2 Cu3 Cu1 44.998(13) . . ?
Cu2 Cu3 Cl1 77.91(2) . . ?
Cu4 Cu3 Cu1 54.029(16) . . ?
Cu4 Cu3 Cu2 56.011(16) . . ?
Cu4 Cu3 Cl1 46.86(2) . . ?
Cl1 Cu3 Cu1 39.32(2) . . ?
Cl2 Cu3 Cu1 58.52(3) . . ?
Cl2 Cu3 Cu2 56.97(3) . . ?
Cl2 Cu3 Cu4 106.37(4) . . ?
Cl2 Cu3 Cl1 93.13(4) . . ?
N5 Cu3 Cu1 131.35(10) . . ?
N5 Cu3 Cu2 174.81(9) . . ?
N5 Cu3 Cu4 119.22(9) . . ?
N5 Cu3 Cl1 97.26(9) . . ?
N5 Cu3 Cl2 125.80(10) . . ?
C29 Cu3 Cu1 103.34(9) . . ?
C29 Cu3 Cu2 76.61(9) . . ?
C29 Cu3 Cu4 52.96(9) . . ?
C29 Cu3 Cl1 96.48(9) . . ?
C29 Cu3 Cl2 129.19(10) . . ?
C29 Cu3 N5 102.25(13) . . ?
Cu2 Cu4 Cu1 54.790(16) . . ?
Cu3 Cu4 Cu1 81.51(2) . . ?
Cu3 Cu4 Cu2 72.027(19) . . ?
Cl1 Cu4 Cu1 50.69(3) . . ?
Cl1 Cu4 Cu2 104.11(3) . . ?
Cl1 Cu4 Cu3 85.01(3) . . ?
N3 Cu4 Cu1 105.63(8) . . ?
N3 Cu4 Cu2 101.43(8) . . ?
N3 Cu4 Cu3 165.49(8) . . ?
N3 Cu4 Cl1 109.34(8) . . ?
N3 Cu4 C29 115.24(12) . . ?
C29 Cu4 Cu1 128.23(9) . . ?
C29 Cu4 Cu2 86.07(9) . . ?
C29 Cu4 Cu3 52.40(9) . . ?
C29 Cu4 Cl1 131.14(9) . . ?
Cu1 Cl1 Cu3 74.65(3) . . ?
Cu1 Cl1 Cu4 74.49(3) . . ?
Cu4 Cl1 Cu3 48.13(2) . . ?
Cu2 Cl2 Cu1 52.88(2) . . ?
Cu3 Cl2 Cu1 81.27(3) . . ?
Cu3 Cl2 Cu2 75.39(3) . . ?
C1 N1 C9 124.1(4) . . ?
C8 N1 C1 112.1(3) . . ?
C8 N1 C9 122.7(4) . . ?
C10 N2 Cu1 109.4(3) . . ?
C10 N2 C11 109.3(4) . . ?
C10 N2 C15 106.7(4) . . ?
C11 N2 Cu1 110.5(3) . . ?
C11 N2 C15 107.5(4) . . ?
C15 N2 Cu1 113.3(3) . . ?
C16 N3 Cu4 121.7(2) . . ?
C16 N3 C17 117.1(3) . . ?
C17 N3 Cu4 121.2(2) . . ?
C29 N4 C37 121.8(3) . . ?
C36 N4 C29 111.6(3) . . ?
C36 N4 C37 123.7(3) . . ?
C38 N5 Cu3 110.9(2) . . ?
C38 N5 C39 107.7(4) . . ?
C38 N5 C43 109.4(4) . . ?
C39 N5 Cu3 112.5(3) . . ?
C43 N5 Cu3 108.0(3) . . ?
C43 N5 C39 108.3(4) . . ?
C44 N6 Cu2 125.7(2) . . ?
C44 N6 C45 115.9(3) . . ?
C45 N6 Cu2 118.3(2) . . ?
Cu2 C1 Cu1 74.67(14) . . ?
N1 C1 Cu1 103.9(3) . . ?
N1 C1 Cu2 120.1(3) . . ?
N1 C1 C2 104.7(3) . . ?
C2 C1 Cu1 122.5(2) . . ?
C2 C1 Cu2 126.8(2) . . ?
C1 C2 C3 109.5(3) . . ?
C1 C2 C16 129.8(3) . . ?
C16 C2 C3 120.7(4) . . ?
C4 C3 C2 135.0(4) . . ?
C4 C3 C8 119.2(4) . . ?
C8 C3 C2 105.8(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.5(5) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 121.7 . . ?
C6 C7 C8 116.7(6) . . ?
C8 C7 H7 121.7 . . ?
N1 C8 C3 107.8(3) . . ?
N1 C8 C7 130.2(5) . . ?
C3 C8 C7 122.0(5) . . ?
N1 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
N1 C9 C10 109.9(4) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
N2 C10 C9 113.1(4) . . ?
N2 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
N2 C11 C12 112.4(5) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.4(6) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C12 C13 C14 108.9(5) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.9(5) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
N2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C14 C15 N2 112.0(4) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N3 C16 C2 128.3(3) . . ?
N3 C16 H16 115.8 . . ?
C2 C16 H16 115.8 . . ?
C18 C17 N3 119.3(3) . . ?
C22 C17 N3 119.1(3) . . ?
C22 C17 C18 121.5(3) . . ?
C17 C18 C23 121.3(3) . . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 C23 120.6(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C21 116.8(4) . . ?
C17 C22 C26 123.5(3) . . ?
C21 C22 C26 119.7(4) . . ?
C18 C23 H23 107.4 . . ?
C18 C23 C24 112.0(4) . . ?
C18 C23 C25 114.0(4) . . ?
C24 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C25 C23 C24 108.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.9 . . ?
C22 C26 C27 111.9(4) . . ?
C22 C26 C28 111.6(4) . . ?
C27 C26 H26 107.9 . . ?
C27 C26 C28 109.3(4) . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cu3 C29 Cu4 74.64(11) . . ?
N4 C29 Cu3 114.1(2) . . ?
N4 C29 Cu4 112.2(2) . . ?
N4 C29 C30 105.2(3) . . ?
C30 C29 Cu3 121.4(2) . . ?
C30 C29 Cu4 127.2(2) . . ?
C29 C30 C31 108.5(3) . . ?
C44 C30 C29 128.0(3) . . ?
C44 C30 C31 123.2(3) . . ?
C32 C31 C30 134.4(3) . . ?
C36 C31 C30 107.3(3) . . ?
C36 C31 C32 118.3(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.5(4) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 121.4 . . ?
C34 C35 C36 117.3(4) . . ?
C36 C35 H35 121.4 . . ?
C31 C36 N4 107.4(3) . . ?
C31 C36 C35 122.5(3) . . ?
C35 C36 N4 130.0(3) . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
N4 C37 C38 110.7(3) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
N5 C38 C37 113.9(3) . . ?
N5 C38 H38A 108.8 . . ?
N5 C38 H38B 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N5 C39 H39A 109.4 . . ?
N5 C39 H39B 109.4 . . ?
N5 C39 C40 111.1(5) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 C39 113.0(7) . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 C40 110.4(6) . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C43 111.2(6) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
N5 C43 C42 112.5(4) . . ?
N5 C43 H43A 109.1 . . ?
N5 C43 H43B 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
N6 C44 C30 128.0(3) . . ?
N6 C44 H44 116.0 . . ?
C30 C44 H44 116.0 . . ?
C46 C45 N6 118.7(3) . . ?
C50 C45 N6 120.4(3) . . ?
C50 C45 C46 120.9(3) . . ?
C45 C46 C51 120.9(3) . . ?
C47 C46 C45 117.9(4) . . ?
C47 C46 C51 121.0(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(4) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.3(4) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 122.1(4) . . ?
C50 C49 H49 119.0 . . ?
C45 C50 C54 122.8(3) . . ?
C49 C50 C45 117.8(4) . . ?
C49 C50 C54 119.4(4) . . ?
C46 C51 H51 107.4 . . ?
C46 C51 C53 109.9(4) . . ?
C52 C51 C46 113.8(4) . . ?
C52 C51 H51 107.4 . . ?
C52 C51 C53 110.6(5) . . ?
C53 C51 H51 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.4 . . ?
C50 C54 C55 110.8(4) . . ?
C50 C54 C56 113.1(3) . . ?
C55 C54 H54 107.4 . . ?
C56 C54 H54 107.4 . . ?
C56 C54 C55 110.6(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cu6 Cu5 Cu7 65.053(17) . . ?
Cu6 Cu5 Cu8 60.308(15) . . ?
Cu6 Cu5 Cl4 55.63(2) . . ?
Cu7 Cu5 Cu8 50.969(14) . . ?
Cu7 Cu5 Cl4 91.62(3) . . ?
Cl4 Cu5 Cu8 44.79(2) . . ?
N12 Cu5 Cu6 149.37(8) . . ?
N12 Cu5 Cu7 104.76(7) . . ?
N12 Cu5 Cu8 90.41(7) . . ?
N12 Cu5 Cl4 97.98(8) . . ?
N12 Cu5 C57 155.46(12) . . ?
C57 Cu5 Cu6 55.15(9) . . ?
C57 Cu5 Cu7 85.05(9) . . ?
C57 Cu5 Cu8 112.68(9) . . ?
C57 Cu5 Cl4 104.26(9) . . ?
Cu5 Cu6 Cu7 59.260(15) . . ?
Cu5 Cu6 Cu8 70.800(17) . . ?
Cu5 Cu6 Cl4 70.90(3) . . ?
Cu7 Cu6 Cu8 53.004(14) . . ?
Cl3 Cu6 Cu5 119.30(3) . . ?
Cl3 Cu6 Cu7 60.69(3) . . ?
Cl3 Cu6 Cu8 67.29(3) . . ?
Cl3 Cu6 Cl4 108.96(4) . . ?
Cl4 Cu6 Cu7 97.00(3) . . ?
Cl4 Cu6 Cu8 50.00(2) . . ?
N8 Cu6 Cu5 130.29(8) . . ?
N8 Cu6 Cu7 164.28(7) . . ?
N8 Cu6 Cu8 138.19(7) . . ?
N8 Cu6 Cl3 110.18(8) . . ?
N8 Cu6 Cl4 98.22(7) . . ?
C57 Cu6 Cu5 50.50(8) . . ?
C57 Cu6 Cu7 79.21(8) . . ?
C57 Cu6 Cu8 118.31(8) . . ?
C57 Cu6 Cl3 123.78(9) . . ?
C57 Cu6 Cl4 113.85(9) . . ?
C57 Cu6 N8 98.08(11) . . ?
Cu5 Cu7 Cu6 55.686(15) . . ?
Cu8 Cu7 Cu5 75.528(18) . . ?
Cu8 Cu7 Cu6 66.314(16) . . ?
Cu8 Cu7 Cl3 69.97(3) . . ?
Cl3 Cu7 Cu5 107.06(3) . . ?
Cl3 Cu7 Cu6 51.89(2) . . ?
N9 Cu7 Cu5 96.83(7) . . ?
N9 Cu7 Cu6 105.31(7) . . ?
N9 Cu7 Cu8 170.84(7) . . ?
N9 Cu7 Cl3 108.30(8) . . ?
N9 Cu7 C85 132.49(11) . . ?
C85 Cu7 Cu5 88.73(9) . . ?
C85 Cu7 Cu6 116.26(9) . . ?
C85 Cu7 Cu8 53.47(9) . . ?
C85 Cu7 Cl3 114.96(9) . . ?
Cu6 Cu8 Cu5 48.891(13) . . ?
Cu6 Cu8 Cl3 47.46(2) . . ?
Cu7 Cu8 Cu5 53.503(15) . . ?
Cu7 Cu8 Cu6 60.682(16) . . ?
Cu7 Cu8 Cl3 56.27(2) . . ?
Cl3 Cu8 Cu5 87.03(2) . . ?
Cl4 Cu8 Cu5 63.19(3) . . ?
Cl4 Cu8 Cu6 57.95(3) . . ?
Cl4 Cu8 Cu7 110.78(3) . . ?
Cl4 Cu8 Cl3 98.49(3) . . ?
N11 Cu8 Cu5 166.55(8) . . ?
N11 Cu8 Cu6 144.56(8) . . ?
N11 Cu8 Cu7 127.71(9) . . ?
N11 Cu8 Cl3 104.50(8) . . ?
N11 Cu8 Cl4 120.53(9) . . ?
C85 Cu8 Cu5 74.38(8) . . ?
C85 Cu8 Cu6 108.97(8) . . ?
C85 Cu8 Cu7 51.37(8) . . ?
C85 Cu8 Cl3 101.07(9) . . ?
C85 Cu8 Cl4 131.86(9) . . ?
C85 Cu8 N11 96.27(11) . . ?
Cu6 Cl3 Cu7 67.42(3) . . ?
Cu6 Cl3 Cu8 65.25(3) . . ?
Cu7 Cl3 Cu8 53.77(2) . . ?
Cu6 Cl4 Cu5 53.47(2) . . ?
Cu8 Cl4 Cu5 72.02(3) . . ?
Cu8 Cl4 Cu6 72.05(3) . . ?
C57 N7 C64 111.6(3) . . ?
C57 N7 C65 122.6(3) . . ?
C64 N7 C65 124.7(3) . . ?
C66 N8 Cu6 113.5(2) . . ?
C66 N8 C67 111.5(3) . . ?
C66 N8 C71 111.8(3) . . ?
C67 N8 Cu6 104.08(19) . . ?
C67 N8 C71 108.9(3) . . ?
C71 N8 Cu6 106.6(2) . . ?
C72 N9 Cu7 124.4(2) . . ?
C72 N9 C73 116.0(2) . . ?
C73 N9 Cu7 119.35(18) . . ?
C85 N10 C92 111.5(3) . . ?
C85 N10 C93 122.3(3) . . ?
C92 N10 C93 124.2(3) . . ?
C94 N11 Cu8 112.4(2) . . ?
C94 N11 C99 107.2(3) . . ?
C95 N11 Cu8 106.9(2) . . ?
C95 N11 C94 108.2(3) . . ?
C95 N11 C99 108.5(3) . . ?
C99 N11 Cu8 113.5(3) . . ?
C100 N12 Cu5 126.9(2) . . ?
C100 N12 C101 115.6(3) . . ?
C101 N12 Cu5 117.47(19) . . ?
Cu5 C57 Cu6 74.36(10) . . ?
N7 C57 Cu5 121.5(2) . . ?
N7 C57 Cu6 105.0(2) . . ?
N7 C57 C58 105.8(3) . . ?
C58 C57 Cu5 124.4(2) . . ?
C58 C57 Cu6 121.8(2) . . ?
C57 C58 C59 108.6(3) . . ?
C57 C58 C72 128.3(3) . . ?
C72 C58 C59 123.0(3) . . ?
C60 C59 C58 134.2(3) . . ?
C64 C59 C58 106.6(3) . . ?
C64 C59 C60 119.2(3) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 C59 118.4(4) . . ?
C61 C60 H60 120.8 . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 121.0(4) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.8(4) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 H63 121.2 . . ?
C62 C63 C64 117.6(3) . . ?
C64 C63 H63 121.2 . . ?
N7 C64 C59 107.4(3) . . ?
N7 C64 C63 130.5(3) . . ?
C63 C64 C59 122.0(3) . . ?
N7 C65 H65A 109.0 . . ?
N7 C65 H65B 109.0 . . ?
N7 C65 C66 112.7(3) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.0 . . ?
C66 C65 H65B 109.0 . . ?
N8 C66 C65 113.5(3) . . ?
N8 C66 H66A 108.9 . . ?
N8 C66 H66B 108.9 . . ?
C65 C66 H66A 108.9 . . ?
C65 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
N8 C67 H67A 108.8 . . ?
N8 C67 H67B 108.8 . . ?
N8 C67 C68 113.6(3) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 C67 111.6(4) . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C68 C69 C70 111.2(4) . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C71 C70 C69 110.1(3) . . ?
C71 C70 H70A 109.6 . . ?
C71 C70 H70B 109.6 . . ?
N8 C71 C70 113.8(3) . . ?
N8 C71 H71A 108.8 . . ?
N8 C71 H71B 108.8 . . ?
C70 C71 H71A 108.8 . . ?
C70 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
N9 C72 C58 127.4(3) . . ?
N9 C72 H72 116.3 . . ?
C58 C72 H72 116.3 . . ?
C74 C73 N9 119.5(3) . . ?
C78 C73 N9 119.4(3) . . ?
C78 C73 C74 121.1(3) . . ?
C73 C74 C79 122.4(3) . . ?
C75 C74 C73 117.6(3) . . ?
C75 C74 C79 119.9(3) . . ?
C74 C75 H75 119.1 . . ?
C76 C75 C74 121.8(4) . . ?
C76 C75 H75 119.1 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.9(3) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 119.3 . . ?
C76 C77 C78 121.3(3) . . ?
C78 C77 H77 119.3 . . ?
C73 C78 C82 120.8(3) . . ?
C77 C78 C73 118.3(3) . . ?
C77 C78 C82 120.7(3) . . ?
C74 C79 H79 107.6 . . ?
C74 C79 C81 109.7(3) . . ?
C80 C79 C74 112.3(4) . . ?
C80 C79 H79 107.6 . . ?
C80 C79 C81 111.8(4) . . ?
C81 C79 H79 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 107.6 . . ?
C78 C82 C83 113.4(3) . . ?
C78 C82 C84 109.4(3) . . ?
C83 C82 H82 107.6 . . ?
C84 C82 H82 107.6 . . ?
C84 C82 C83 110.8(3) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Cu7 C85 Cu8 75.17(11) . . ?
N10 C85 Cu7 116.2(2) . . ?
N10 C85 Cu8 109.0(2) . . ?
N10 C85 C86 105.8(3) . . ?
C86 C85 Cu7 126.7(2) . . ?
C86 C85 Cu8 120.7(2) . . ?
C85 C86 C87 108.3(3) . . ?
C85 C86 C100 128.1(3) . . ?
C100 C86 C87 123.4(3) . . ?
C88 C87 C86 134.7(3) . . ?
C92 C87 C86 107.1(3) . . ?
C92 C87 C88 118.3(3) . . ?
C87 C88 H88 120.6 . . ?
C89 C88 C87 118.8(4) . . ?
C89 C88 H88 120.6 . . ?
C88 C89 H89 119.4 . . ?
C90 C89 C88 121.3(4) . . ?
C90 C89 H89 119.4 . . ?
C89 C90 H90 119.0 . . ?
C91 C90 C89 122.0(4) . . ?
C91 C90 H90 119.0 . . ?
C90 C91 H91 121.6 . . ?
C90 C91 C92 116.9(4) . . ?
C92 C91 H91 121.6 . . ?
N10 C92 C87 107.3(3) . . ?
N10 C92 C91 129.9(3) . . ?
C87 C92 C91 122.8(3) . . ?
N10 C93 H93A 109.0 . . ?
N10 C93 H93B 109.0 . . ?
N10 C93 C94 113.0(3) . . ?
H93A C93 H93B 107.8 . . ?
C94 C93 H93A 109.0 . . ?
C94 C93 H93B 109.0 . . ?
N11 C94 C93 115.3(3) . . ?
N11 C94 H94A 108.5 . . ?
N11 C94 H94B 108.5 . . ?
C93 C94 H94A 108.5 . . ?
C93 C94 H94B 108.5 . . ?
H94A C94 H94B 107.5 . . ?
N11 C95 H95A 109.1 . . ?
N11 C95 H95B 109.1 . . ?
N11 C95 C96 112.4(4) . . ?
H95A C95 H95B 107.9 . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
C95 C96 H96A 109.1 . . ?
C95 C96 H96B 109.1 . . ?
C95 C96 C97 112.6(4) . . ?
H96A C96 H96B 107.8 . . ?
C97 C96 H96A 109.1 . . ?
C97 C96 H96B 109.1 . . ?
C96 C97 H97A 109.9 . . ?
C96 C97 H97B 109.9 . . ?
C96 C97 C98 109.1(4) . . ?
H97A C97 H97B 108.3 . . ?
C98 C97 H97A 109.9 . . ?
C98 C97 H97B 109.9 . . ?
C97 C98 H98A 109.2 . . ?
C97 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
C99 C98 C97 111.9(4) . . ?
C99 C98 H98A 109.2 . . ?
C99 C98 H98B 109.2 . . ?
N11 C99 H99A 109.0 . . ?
N11 C99 H99B 109.0 . . ?
C98 C99 N11 113.1(4) . . ?
C98 C99 H99A 109.0 . . ?
C98 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
N12 C100 C86 129.4(3) . . ?
N12 C100 H100 115.3 . . ?
C86 C100 H100 115.3 . . ?
C102 C101 N12 119.6(3) . . ?
C106 C101 N12 118.5(3) . . ?
C106 C101 C102 122.0(3) . . ?
C101 C102 C107 122.2(3) . . ?
C103 C102 C101 117.7(3) . . ?
C103 C102 C107 120.1(3) . . ?
C102 C103 H103 119.5 . . ?
C104 C103 C102 120.9(4) . . ?
C104 C103 H103 119.5 . . ?
C103 C104 H104 119.7 . . ?
C105 C104 C103 120.5(4) . . ?
C105 C104 H104 119.7 . . ?
C104 C105 H105 119.4 . . ?
C104 C105 C106 121.3(4) . . ?
C106 C105 H105 119.4 . . ?
C101 C106 C105 117.5(3) . . ?
C101 C106 C110 123.2(3) . . ?
C105 C106 C110 119.2(3) . . ?
C102 C107 H107 107.8 . . ?
C102 C107 C108 110.3(4) . . ?
C108 C107 H107 107.8 . . ?
C109 C107 C102 112.5(3) . . ?
C109 C107 H107 107.8 . . ?
C109 C107 C108 110.4(4) . . ?
C107 C108 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10C C108 H10D 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C109 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10F C109 H10G 109.5 . . ?
H10F C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C106 C110 H110 107.1 . . ?
C111 C110 C106 112.9(3) . . ?
C111 C110 H110 107.1 . . ?
C111 C110 C112 109.8(3) . . ?
C112 C110 C106 112.5(3) . . ?
C112 C110 H110 107.1 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.4779(6) . ?
Cu1 Cu3 3.4299(7) . ?
Cu1 Cu4 2.8066(6) . ?
Cu1 Cl1 2.2538(11) . ?
Cu1 Cl2 2.9593(12) . ?
Cu1 N2 2.151(3) . ?
Cu1 C1 2.106(4) . ?
Cu2 Cu3 2.9336(7) . ?
Cu2 Cu4 2.5572(6) . ?
Cu2 Cl2 2.5416(12) . ?
Cu2 N6 1.953(3) . ?
Cu2 C1 1.977(4) . ?
Cu3 Cu4 2.4290(6) . ?
Cu3 Cl1 3.2498(11) . ?
Cu3 Cl2 2.2403(11) . ?
Cu3 N5 2.162(3) . ?
Cu3 C29 1.996(3) . ?
Cu4 Cl1 2.3805(10) . ?
Cu4 N3 1.970(3) . ?
Cu4 C29 2.011(3) . ?
N1 C1 1.399(4) . ?
N1 C8 1.377(5) . ?
N1 C9 1.449(5) . ?
N2 C10 1.479(6) . ?
N2 C11 1.480(6) . ?
N2 C15 1.504(5) . ?
N3 C16 1.288(4) . ?
N3 C17 1.443(4) . ?
N4 C29 1.398(4) . ?
N4 C36 1.394(4) . ?
N4 C37 1.454(4) . ?
N5 C38 1.474(5) . ?
N5 C39 1.501(6) . ?
N5 C43 1.480(5) . ?
N6 C44 1.292(4) . ?
N6 C45 1.442(4) . ?
C1 C2 1.408(5) . ?
C2 C3 1.451(5) . ?
C2 C16 1.420(5) . ?
C3 C4 1.391(6) . ?
C3 C8 1.404(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.406(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.536(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.490(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.491(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.495(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C17 C18 1.401(5) . ?
C17 C22 1.396(5) . ?
C18 C19 1.384(5) . ?
C18 C23 1.501(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.356(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.352(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.402(6) . ?
C22 C26 1.512(6) . ?
C23 H23 0.9800 . ?
C23 C24 1.517(7) . ?
C23 C25 1.507(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.533(6) . ?
C26 C28 1.536(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.420(4) . ?
C30 C31 1.445(4) . ?
C30 C44 1.419(4) . ?
C31 C32 1.402(5) . ?
C31 C36 1.391(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.520(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.519(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.509(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.481(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.488(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44 0.9300 . ?
C45 C46 1.404(5) . ?
C45 C50 1.397(5) . ?
C46 C47 1.387(5) . ?
C46 C51 1.510(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.362(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.368(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(5) . ?
C50 C54 1.518(5) . ?
C51 H51 0.9800 . ?
C51 C52 1.499(7) . ?
C51 C53 1.532(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C54 C55 1.532(5) . ?
C54 C56 1.531(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Cu5 Cu6 2.4485(6) . ?
Cu5 Cu7 2.5480(6) . ?
Cu5 Cu8 3.0689(6) . ?
Cu5 Cl4 2.8797(10) . ?
Cu5 N12 1.911(2) . ?
Cu5 C57 1.962(3) . ?
Cu6 Cu7 2.6879(6) . ?
Cu6 Cu8 2.8230(6) . ?
Cu6 Cl3 2.2904(10) . ?
Cu6 Cl4 2.5153(10) . ?
Cu6 N8 2.140(3) . ?
Cu6 C57 2.087(3) . ?
Cu7 Cu8 2.4621(6) . ?
Cu7 Cl3 2.5385(10) . ?
Cu7 N9 1.950(2) . ?
Cu7 C85 1.990(3) . ?
Cu8 Cl3 2.8677(11) . ?
Cu8 Cl4 2.2732(10) . ?
Cu8 N11 2.173(3) . ?
Cu8 C85 2.046(3) . ?
N7 C57 1.386(4) . ?
N7 C64 1.389(4) . ?
N7 C65 1.455(4) . ?
N8 C66 1.480(4) . ?
N8 C67 1.491(4) . ?
N8 C71 1.497(4) . ?
N9 C72 1.292(4) . ?
N9 C73 1.441(4) . ?
N10 C85 1.384(4) . ?
N10 C92 1.391(4) . ?
N10 C93 1.450(4) . ?
N11 C94 1.486(5) . ?
N11 C95 1.475(5) . ?
N11 C99 1.500(5) . ?
N12 C100 1.296(4) . ?
N12 C101 1.450(4) . ?
C57 C58 1.408(4) . ?
C58 C59 1.445(4) . ?
C58 C72 1.424(4) . ?
C59 C60 1.403(5) . ?
C59 C64 1.400(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.389(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.388(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.367(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.398(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.534(5) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.512(5) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.503(6) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.515(6) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.512(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72 0.9300 . ?
C73 C74 1.403(4) . ?
C73 C78 1.403(4) . ?
C74 C75 1.389(5) . ?
C74 C79 1.519(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.372(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.366(5) . ?
C77 H77 0.9300 . ?
C77 C78 1.389(5) . ?
C78 C82 1.514(5) . ?
C79 H79 0.9800 . ?
C79 C80 1.507(6) . ?
C79 C81 1.521(6) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82 0.9800 . ?
C82 C83 1.532(5) . ?
C82 C84 1.528(5) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.412(4) . ?
C86 C87 1.442(4) . ?
C86 C100 1.416(4) . ?
C87 C88 1.396(5) . ?
C87 C92 1.395(4) . ?
C88 H88 0.9300 . ?
C88 C89 1.384(5) . ?
C89 H89 0.9300 . ?
C89 C90 1.372(6) . ?
C90 H90 0.9300 . ?
C90 C91 1.365(5) . ?
C91 H91 0.9300 . ?
C91 C92 1.395(4) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.516(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.480(6) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.502(6) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.534(7) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.474(6) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 H100 0.9300 . ?
C101 C102 1.395(5) . ?
C101 C106 1.393(5) . ?
C102 C103 1.395(5) . ?
C102 C107 1.517(5) . ?
C103 H103 0.9300 . ?
C103 C104 1.367(6) . ?
C104 H104 0.9300 . ?
C104 C105 1.365(6) . ?
C105 H105 0.9300 . ?
C105 C106 1.394(5) . ?
C106 C110 1.522(5) . ?
C107 H107 0.9800 . ?
C107 C108 1.533(6) . ?
C107 C109 1.512(6) . ?
C108 H10C 0.9600 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C109 H10F 0.9600 . ?
C109 H10G 0.9600 . ?
C109 H10H 0.9600 . ?
C110 H110 0.9800 . ?
C110 C111 1.516(5) . ?
C110 C112 1.522(5) . ?
C111 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C10 C9 35.1(5) . . . . ?
Cu1 N2 C11 C12 65.6(5) . . . . ?
Cu1 N2 C15 C14 -65.5(5) . . . . ?
Cu1 C1 C2 C3 -117.9(3) . . . . ?
Cu1 C1 C2 C16 63.9(4) . . . . ?
Cu2 N6 C44 C30 6.3(5) . . . . ?
Cu2 N6 C45 C46 76.7(3) . . . . ?
Cu2 N6 C45 C50 -101.0(3) . . . . ?
Cu2 C1 C2 C3 147.3(3) . . . . ?
Cu2 C1 C2 C16 -31.0(5) . . . . ?
Cu3 N5 C38 C37 36.1(4) . . . . ?
Cu3 N5 C39 C40 -63.4(6) . . . . ?
Cu3 N5 C43 C42 62.1(5) . . . . ?
Cu3 C29 C30 C31 -131.1(3) . . . . ?
Cu3 C29 C30 C44 42.9(5) . . . . ?
Cu4 N3 C16 C2 -4.9(5) . . . . ?
Cu4 N3 C17 C18 -71.0(4) . . . . ?
Cu4 N3 C17 C22 106.5(3) . . . . ?
Cu4 C29 C30 C31 134.6(3) . . . . ?
Cu4 C29 C30 C44 -51.4(5) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
N1 C1 C2 C16 -178.6(3) . . . . ?
N1 C9 C10 N2 -80.1(6) . . . . ?
N2 C11 C12 C13 60.1(6) . . . . ?
N3 C17 C18 C19 179.4(3) . . . . ?
N3 C17 C18 C23 -2.5(5) . . . . ?
N3 C17 C22 C21 -179.8(3) . . . . ?
N3 C17 C22 C26 1.0(5) . . . . ?
N4 C29 C30 C31 0.3(4) . . . . ?
N4 C29 C30 C44 174.3(3) . . . . ?
N4 C37 C38 N5 -79.5(4) . . . . ?
N5 C39 C40 C41 -53.4(8) . . . . ?
N6 C45 C46 C47 -178.4(3) . . . . ?
N6 C45 C46 C51 7.0(5) . . . . ?
N6 C45 C50 C49 177.8(3) . . . . ?
N6 C45 C50 C54 -3.6(5) . . . . ?
C1 N1 C8 C3 1.8(4) . . . . ?
C1 N1 C8 C7 -177.2(4) . . . . ?
C1 N1 C9 C10 88.7(5) . . . . ?
C1 C2 C3 C4 -179.2(4) . . . . ?
C1 C2 C3 C8 1.4(4) . . . . ?
C1 C2 C16 N3 -8.0(6) . . . . ?
C2 C3 C4 C5 -176.3(4) . . . . ?
C2 C3 C8 N1 -1.9(4) . . . . ?
C2 C3 C8 C7 177.2(4) . . . . ?
C3 C2 C16 N3 173.9(3) . . . . ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C4 C3 C8 N1 178.6(3) . . . . ?
C4 C3 C8 C7 -2.3(6) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
C5 C6 C7 C8 1.0(8) . . . . ?
C6 C7 C8 N1 179.1(4) . . . . ?
C6 C7 C8 C3 0.2(7) . . . . ?
C8 N1 C1 Cu1 128.7(3) . . . . ?
C8 N1 C1 Cu2 -151.2(3) . . . . ?
C8 N1 C1 C2 -0.9(4) . . . . ?
C8 N1 C9 C10 -78.7(5) . . . . ?
C8 C3 C4 C5 3.1(6) . . . . ?
C9 N1 C1 Cu1 -39.8(4) . . . . ?
C9 N1 C1 Cu2 40.3(5) . . . . ?
C9 N1 C1 C2 -169.4(3) . . . . ?
C9 N1 C8 C3 170.5(3) . . . . ?
C9 N1 C8 C7 -8.5(7) . . . . ?
C10 N2 C11 C12 -174.0(4) . . . . ?
C10 N2 C15 C14 174.1(4) . . . . ?
C11 N2 C10 C9 -86.0(5) . . . . ?
C11 N2 C15 C14 57.0(5) . . . . ?
C11 C12 C13 C14 -55.1(7) . . . . ?
C12 C13 C14 C15 54.1(7) . . . . ?
C13 C14 C15 N2 -56.6(6) . . . . ?
C15 N2 C10 C9 158.1(4) . . . . ?
C15 N2 C11 C12 -58.6(6) . . . . ?
C16 N3 C17 C18 111.2(4) . . . . ?
C16 N3 C17 C22 -71.3(4) . . . . ?
C16 C2 C3 C4 -0.7(6) . . . . ?
C16 C2 C3 C8 179.8(3) . . . . ?
C17 N3 C16 C2 173.0(3) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C17 C18 C23 C24 -96.3(5) . . . . ?
C17 C18 C23 C25 140.1(4) . . . . ?
C17 C22 C26 C27 102.5(5) . . . . ?
C17 C22 C26 C28 -134.6(4) . . . . ?
C18 C17 C22 C21 -2.3(5) . . . . ?
C18 C17 C22 C26 178.4(4) . . . . ?
C18 C19 C20 C21 -0.5(8) . . . . ?
C19 C18 C23 C24 81.7(5) . . . . ?
C19 C18 C23 C25 -41.9(6) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
C20 C21 C22 C17 1.3(7) . . . . ?
C20 C21 C22 C26 -179.4(5) . . . . ?
C21 C22 C26 C27 -76.7(5) . . . . ?
C21 C22 C26 C28 46.2(5) . . . . ?
C22 C17 C18 C19 2.0(5) . . . . ?
C22 C17 C18 C23 -180.0(4) . . . . ?
C23 C18 C19 C20 -178.6(4) . . . . ?
C29 N4 C36 C31 -0.2(4) . . . . ?
C29 N4 C36 C35 179.2(4) . . . . ?
C29 N4 C37 C38 75.3(4) . . . . ?
C29 C30 C31 C32 -178.5(4) . . . . ?
C29 C30 C31 C36 -0.4(4) . . . . ?
C29 C30 C44 N6 12.0(6) . . . . ?
C30 C31 C32 C33 177.6(4) . . . . ?
C30 C31 C36 N4 0.4(4) . . . . ?
C30 C31 C36 C35 -179.1(3) . . . . ?
C31 C30 C44 N6 -174.8(3) . . . . ?
C31 C32 C33 C34 1.0(7) . . . . ?
C32 C31 C36 N4 178.8(3) . . . . ?
C32 C31 C36 C35 -0.7(5) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C33 C34 C35 C36 -0.4(7) . . . . ?
C34 C35 C36 N4 -178.3(4) . . . . ?
C34 C35 C36 C31 1.0(6) . . . . ?
C36 N4 C29 Cu3 135.4(2) . . . . ?
C36 N4 C29 Cu4 -142.1(2) . . . . ?
C36 N4 C29 C30 -0.1(4) . . . . ?
C36 N4 C37 C38 -83.7(4) . . . . ?
C36 C31 C32 C33 -0.4(6) . . . . ?
C37 N4 C29 Cu3 -25.8(4) . . . . ?
C37 N4 C29 Cu4 56.7(4) . . . . ?
C37 N4 C29 C30 -161.3(3) . . . . ?
C37 N4 C36 C31 160.6(3) . . . . ?
C37 N4 C36 C35 -20.0(6) . . . . ?
C38 N5 C39 C40 174.1(5) . . . . ?
C38 N5 C43 C42 -177.2(4) . . . . ?
C39 N5 C38 C37 159.5(4) . . . . ?
C39 N5 C43 C42 -60.0(6) . . . . ?
C39 C40 C41 C42 51.4(9) . . . . ?
C40 C41 C42 C43 -53.5(9) . . . . ?
C41 C42 C43 N5 59.9(7) . . . . ?
C43 N5 C38 C37 -82.9(4) . . . . ?
C43 N5 C39 C40 55.9(6) . . . . ?
C44 N6 C45 C46 -106.3(4) . . . . ?
C44 N6 C45 C50 76.0(4) . . . . ?
C44 C30 C31 C32 7.1(6) . . . . ?
C44 C30 C31 C36 -174.8(3) . . . . ?
C45 N6 C44 C30 -170.5(3) . . . . ?
C45 C46 C47 C48 1.1(6) . . . . ?
C45 C46 C51 C52 -134.5(4) . . . . ?
C45 C46 C51 C53 100.8(5) . . . . ?
C45 C50 C54 C55 -104.3(4) . . . . ?
C45 C50 C54 C56 130.9(4) . . . . ?
C46 C45 C50 C49 0.1(5) . . . . ?
C46 C45 C50 C54 178.7(3) . . . . ?
C46 C47 C48 C49 -1.0(7) . . . . ?
C47 C46 C51 C52 51.0(6) . . . . ?
C47 C46 C51 C53 -73.7(5) . . . . ?
C47 C48 C49 C50 0.4(6) . . . . ?
C48 C49 C50 C45 0.0(6) . . . . ?
C48 C49 C50 C54 -178.7(4) . . . . ?
C49 C50 C54 C55 74.3(5) . . . . ?
C49 C50 C54 C56 -50.5(5) . . . . ?
C50 C45 C46 C47 -0.6(5) . . . . ?
C50 C45 C46 C51 -175.3(3) . . . . ?
C51 C46 C47 C48 175.7(4) . . . . ?
Cu5 N12 C100 C86 6.8(5) . . . . ?
Cu5 N12 C101 C102 72.3(3) . . . . ?
Cu5 N12 C101 C106 -108.3(3) . . . . ?
Cu5 C57 C58 C59 149.6(2) . . . . ?
Cu5 C57 C58 C72 -30.0(5) . . . . ?
Cu6 N8 C66 C65 -13.7(3) . . . . ?
Cu6 N8 C67 C68 -167.5(3) . . . . ?
Cu6 N8 C71 C70 167.3(3) . . . . ?
Cu6 C57 C58 C59 -118.1(3) . . . . ?
Cu6 C57 C58 C72 62.3(4) . . . . ?
Cu7 N9 C72 C58 -6.0(5) . . . . ?
Cu7 N9 C73 C74 -98.1(3) . . . . ?
Cu7 N9 C73 C78 81.0(3) . . . . ?
Cu7 C85 C86 C87 142.4(2) . . . . ?
Cu7 C85 C86 C100 -42.4(4) . . . . ?
Cu8 N11 C94 C93 -12.9(4) . . . . ?
Cu8 N11 C95 C96 -65.6(4) . . . . ?
Cu8 N11 C99 C98 62.0(4) . . . . ?
Cu8 C85 C86 C87 -123.5(2) . . . . ?
Cu8 C85 C86 C100 51.7(4) . . . . ?
N7 C57 C58 C59 1.3(4) . . . . ?
N7 C57 C58 C72 -178.3(3) . . . . ?
N7 C65 C66 N8 -48.0(4) . . . . ?
N8 C67 C68 C69 54.5(5) . . . . ?
N9 C73 C74 C75 -178.1(3) . . . . ?
N9 C73 C74 C79 4.4(5) . . . . ?
N9 C73 C78 C77 178.9(3) . . . . ?
N9 C73 C78 C82 3.8(4) . . . . ?
N10 C85 C86 C87 0.6(3) . . . . ?
N10 C85 C86 C100 175.9(3) . . . . ?
N10 C93 C94 N11 -48.4(5) . . . . ?
N11 C95 C96 C97 -58.0(5) . . . . ?
N12 C101 C102 C103 177.7(3) . . . . ?
N12 C101 C102 C107 -0.6(5) . . . . ?
N12 C101 C106 C105 -176.2(3) . . . . ?
N12 C101 C106 C110 4.7(5) . . . . ?
C57 N7 C64 C59 1.9(4) . . . . ?
C57 N7 C64 C63 -174.5(4) . . . . ?
C57 N7 C65 C66 90.6(4) . . . . ?
C57 C58 C59 C60 177.0(4) . . . . ?
C57 C58 C59 C64 -0.2(4) . . . . ?
C57 C58 C72 N9 -10.3(6) . . . . ?
C58 C59 C60 C61 -175.7(4) . . . . ?
C58 C59 C64 N7 -1.0(4) . . . . ?
C58 C59 C64 C63 175.8(3) . . . . ?
C59 C58 C72 N9 170.1(3) . . . . ?
C59 C60 C61 C62 0.0(7) . . . . ?
C60 C59 C64 N7 -178.7(3) . . . . ?
C60 C59 C64 C63 -1.9(5) . . . . ?
C60 C61 C62 C63 -0.6(7) . . . . ?
C61 C62 C63 C64 -0.1(7) . . . . ?
C62 C63 C64 N7 177.3(4) . . . . ?
C62 C63 C64 C59 1.4(6) . . . . ?
C64 N7 C57 Cu5 -151.4(2) . . . . ?
C64 N7 C57 Cu6 128.0(2) . . . . ?
C64 N7 C57 C58 -2.0(4) . . . . ?
C64 N7 C65 C66 -76.0(4) . . . . ?
C64 C59 C60 C61 1.2(6) . . . . ?
C65 N7 C57 Cu5 40.4(4) . . . . ?
C65 N7 C57 Cu6 -40.2(3) . . . . ?
C65 N7 C57 C58 -170.2(3) . . . . ?
C65 N7 C64 C59 169.8(3) . . . . ?
C65 N7 C64 C63 -6.6(6) . . . . ?
C66 N8 C67 C68 69.8(4) . . . . ?
C66 N8 C71 C70 -68.1(4) . . . . ?
C67 N8 C66 C65 103.5(3) . . . . ?
C67 N8 C71 C70 55.6(4) . . . . ?
C67 C68 C69 C70 -53.2(5) . . . . ?
C68 C69 C70 C71 53.8(5) . . . . ?
C69 C70 C71 N8 -56.3(5) . . . . ?
C71 N8 C66 C65 -134.3(3) . . . . ?
C71 N8 C67 C68 -54.1(4) . . . . ?
C72 N9 C73 C74 76.5(4) . . . . ?
C72 N9 C73 C78 -104.4(3) . . . . ?
C72 C58 C59 C60 -3.4(6) . . . . ?
C72 C58 C59 C64 179.4(3) . . . . ?
C73 N9 C72 C58 179.6(3) . . . . ?
C73 C74 C75 C76 -1.8(5) . . . . ?
C73 C74 C79 C80 -118.2(4) . . . . ?
C73 C74 C79 C81 116.9(4) . . . . ?
C73 C78 C82 C83 -141.4(3) . . . . ?
C73 C78 C82 C84 94.3(4) . . . . ?
C74 C73 C78 C77 -2.0(5) . . . . ?
C74 C73 C78 C82 -177.1(3) . . . . ?
C74 C75 C76 C77 0.1(6) . . . . ?
C75 C74 C79 C80 64.4(5) . . . . ?
C75 C74 C79 C81 -60.6(5) . . . . ?
C75 C76 C77 C78 0.8(6) . . . . ?
C76 C77 C78 C73 0.2(5) . . . . ?
C76 C77 C78 C82 175.3(3) . . . . ?
C77 C78 C82 C83 43.6(4) . . . . ?
C77 C78 C82 C84 -80.7(4) . . . . ?
C78 C73 C74 C75 2.8(5) . . . . ?
C78 C73 C74 C79 -174.7(3) . . . . ?
C79 C74 C75 C76 175.7(3) . . . . ?
C85 N10 C92 C87 1.1(3) . . . . ?
C85 N10 C92 C91 -177.9(3) . . . . ?
C85 N10 C93 C94 85.2(4) . . . . ?
C85 C86 C87 C88 -179.9(4) . . . . ?
C85 C86 C87 C92 0.0(3) . . . . ?
C85 C86 C100 N12 5.5(5) . . . . ?
C86 C87 C88 C89 -178.8(4) . . . . ?
C86 C87 C92 N10 -0.6(3) . . . . ?
C86 C87 C92 C91 178.4(3) . . . . ?
C87 C86 C100 N12 -179.9(3) . . . . ?
C87 C88 C89 C90 -0.5(6) . . . . ?
C88 C87 C92 N10 179.3(3) . . . . ?
C88 C87 C92 C91 -1.7(5) . . . . ?
C88 C89 C90 C91 -0.2(7) . . . . ?
C89 C90 C91 C92 0.0(6) . . . . ?
C90 C91 C92 N10 179.8(3) . . . . ?
C90 C91 C92 C87 1.0(5) . . . . ?
C92 N10 C85 Cu7 -147.5(2) . . . . ?
C92 N10 C85 Cu8 130.1(2) . . . . ?
C92 N10 C85 C86 -1.1(3) . . . . ?
C92 N10 C93 C94 -77.2(4) . . . . ?
C92 C87 C88 C89 1.4(5) . . . . ?
C93 N10 C85 Cu7 48.0(3) . . . . ?
C93 N10 C85 Cu8 -34.4(3) . . . . ?
C93 N10 C85 C86 -165.5(3) . . . . ?
C93 N10 C92 C87 165.2(3) . . . . ?
C93 N10 C92 C91 -13.7(5) . . . . ?
C94 N11 C95 C96 173.1(3) . . . . ?
C94 N11 C99 C98 -173.3(4) . . . . ?
C95 N11 C94 C93 104.9(4) . . . . ?
C95 N11 C99 C98 -56.6(5) . . . . ?
C95 C96 C97 C98 53.0(6) . . . . ?
C96 C97 C98 C99 -51.8(6) . . . . ?
C97 C98 C99 N11 55.3(5) . . . . ?
C99 N11 C94 C93 -138.3(4) . . . . ?
C99 N11 C95 C96 57.1(5) . . . . ?
C100 N12 C101 C102 -111.2(3) . . . . ?
C100 N12 C101 C106 68.2(4) . . . . ?
C100 C86 C87 C88 4.6(6) . . . . ?
C100 C86 C87 C92 -175.5(3) . . . . ?
C101 N12 C100 C86 -169.3(3) . . . . ?
C101 C102 C103 C104 -0.4(6) . . . . ?
C101 C102 C107 C108 122.0(4) . . . . ?
C101 C102 C107 C109 -114.2(4) . . . . ?
C101 C106 C110 C111 -108.3(4) . . . . ?
C101 C106 C110 C112 126.7(4) . . . . ?
C102 C101 C106 C105 3.2(5) . . . . ?
C102 C101 C106 C110 -175.9(3) . . . . ?
C102 C103 C104 C105 1.0(6) . . . . ?
C103 C102 C107 C108 -56.2(5) . . . . ?
C103 C102 C107 C109 67.6(5) . . . . ?
C103 C104 C105 C106 0.6(7) . . . . ?
C104 C105 C106 C101 -2.6(6) . . . . ?
C104 C105 C106 C110 176.5(4) . . . . ?
C105 C106 C110 C111 72.7(5) . . . . ?
C105 C106 C110 C112 -52.3(5) . . . . ?
C106 C101 C102 C103 -1.7(5) . . . . ?
C106 C101 C102 C107 180.0(3) . . . . ?
C107 C102 C103 C104 177.9(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.255 -0.083 0.492 412.6 66.3 '1.65 C4H8O'
2 -0.255 0.083 0.508 412.6 66.0 '1.65 C4H8O'
3 0.048 0.325 0.705 37.2 0.0 ?
4 0.245 0.417 0.008 412.6 66.0 '1.65 C4H8O'
5 -0.245 0.583 -0.008 412.6 66.4 '1.65 C4H8O'
6 0.031 0.526 0.800 28.2 0.0 ?
7 -0.031 0.474 0.200 28.2 0.0 ?
8 -0.048 0.675 0.295 37.2 0.0 ?
9 0.111 0.458 0.461 8.7 0.0 ?
10 0.133 0.431 0.350 7.3 0.0 ?
11 0.237 0.194 0.219 8.4 0.0 ?
12 0.262 0.694 0.281 8.4 0.0 ?
13 0.452 0.825 0.795 37.2 0.0 ?
14 0.367 0.931 0.150 7.3 0.0 ?
15 0.389 0.958 0.039 8.7 0.0 ?
16 0.469 0.026 0.700 28.2 0.0 ?
17 0.548 0.175 0.205 37.2 0.0 ?
18 0.531 -0.026 0.300 28.2 0.0 ?
19 0.611 0.042 0.961 8.7 0.0 ?
20 0.633 0.069 0.850 7.3 0.0 ?
21 0.738 0.306 0.719 8.4 0.0 ?
22 0.763 0.806 0.781 8.4 0.0 ?
23 0.867 0.569 0.650 7.3 0.0 ?
24 0.889 0.542 0.539 8.7 0.0 ?
