#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:54:17 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126609.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_7126609
loop_
_publ_author_name
'Khullar, Sadhika'
'Mandal, Sanjay K.'
_publ_section_title
;
 Modulation of hydrophilicity inside the cavity of molecular rectangles
 self-assembled under ambient conditions.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7913
_journal_page_last               7916
_journal_paper_doi               10.1039/d0cc02379e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C70 H72 Cu4 N12 O12 S2, 4(Cl O4), 0.5 (H2 O) 2.5(H2 O)'
_chemical_formula_sum            'C70 H86 Cl4 Cu4 N12 O31 S2'
_chemical_formula_weight         2051.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2020-04-01 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.380(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.1897(12)
_cell_length_b                   13.6168(8)
_cell_length_c                   16.2901(10)
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    170.(2)
_cell_measurement_theta_max      21.1163
_cell_measurement_theta_min      2.4466
_cell_volume                     4250.0(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36455
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.06
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle shaped'
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.226
_refine_ls_abs_structure_details
;
Flack x determined using 3467 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         12851
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1343P)²+0.4813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                9995
_reflns_number_total             12851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02379e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7126607--7126609.cif.'
_cod_database_code               7126609
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.66894(8) 0.59799(11) 0.09813(9) 0.0382(4) Uani d . . D 1 . .
Cu Cu2 0.46194(8) 0.82694(11) 0.35478(9) 0.0366(4) Uani d . . D 1 . .
Cu Cu3 0.06848(9) 0.79447(10) -0.16807(9) 0.0404(4) Uani d . . D 1 . .
Cu Cu4 0.20999(7) 0.29765(10) -0.16958(9) 0.0324(4) Uani d . . D 1 . .
S S1 0.42726(17) 0.4805(2) -0.0295(2) 0.0378(7) Uani d . . . 1 . .
S S2 0.2767(2) 0.8600(2) 0.0667(2) 0.0452(8) Uani d . . . 1 . .
Cl Cl1 0.9187(2) 0.5822(4) 0.0427(3) 0.0708(12) Uani d . . . 1 . .
Cl Cl2 0.9109(2) 0.1980(3) 0.9251(3) 0.0714(12) Uani d . . . 1 . .
Cl Cl3 0.7646(4) 0.9218(5) 0.6496(5) 0.1103(19) Uiso d . . . 1 . .
Cl Cl4 0.3750(6) 0.7033(8) 0.7536(7) 0.166(3) Uiso d . . . 1 . .
O O1 0.7310(6) 0.5079(8) 0.0191(6) 0.056(3) Uani d . . D 1 . .
O O2 0.4014(5) 0.7752(7) 0.4462(6) 0.047(2) Uani d . . D 1 . .
O O3 0.0448(6) 0.9285(6) -0.2637(6) 0.051(2) Uani d . . D 1 . .
O O4 0.2442(6) 0.1404(7) -0.2187(6) 0.048(2) Uani d . . D 1 . .
O O5 0.5762(5) 0.5542(6) 0.0338(6) 0.044(2) Uani d . . . 1 . .
O O6 0.5543(5) 0.6720(7) 0.1161(6) 0.047(2) Uani d . . . 1 . .
O O7 0.2988(4) 0.3634(6) -0.1108(5) 0.0365(19) Uani d . . . 1 . .
O O8 0.2231(5) 0.4808(7) -0.1097(6) 0.048(2) Uani d . . . 1 . .
O O9 0.4636(5) 0.9258(8) 0.2192(6) 0.056(3) Uani d . . . 1 . .
O O10 0.3782(5) 0.8526(7) 0.2537(6) 0.045(2) Uani d . . . 1 . .
O O11 0.1839(5) 0.9624(6) -0.1672(6) 0.048(2) Uani d . . . 1 . .
O O12 0.1592(5) 0.8367(7) -0.0920(6) 0.045(2) Uani d . . . 1 . .
O O13 0.9063(10) 0.4883(15) -0.0152(12) 0.136(7) Uani d . . . 1 . .
O O14 0.9789(9) 0.613(2) 0.0339(11) 0.157(10) Uani d . . . 1 . .
O O15 0.9221(6) 0.5473(9) 0.1266(7) 0.069(3) Uani d . . . 1 . .
O O16 0.8554(7) 0.6247(14) -0.0004(8) 0.106(5) Uani d . . . 1 . .
O O17 0.8565(9) 0.1328(14) 0.9111(13) 0.131(7) Uani d . . . 1 . .
O O18 0.9242(13) 0.215(2) 0.8488(14) 0.177(10) Uani d . . . 1 . .
O O19 0.9684(9) 0.1707(13) 0.9932(11) 0.120(6) Uani d . . . 1 . .
O O20 0.8817(12) 0.2902(14) 0.9485(12) 0.144(8) Uani d . . . 1 . .
O O21 0.7400(11) 0.8206(14) 0.6316(13) 0.130(6) Uiso d . . . 1 . .
O O22 0.8214(12) 0.9431(17) 0.6155(14) 0.067(6) Uiso d . P . 0.5 . .
O O23 0.7943(11) 0.9605(14) 0.7337(13) 0.054(5) Uiso d . P . 0.5 . .
O O24 0.7011(9) 0.9771(13) 0.6069(11) 0.118(5) Uiso d . . . 1 . .
O O25 0.7391(6) 0.9093(7) 0.6884(7) 0.057(3) Uiso d . . . 1 . .
O O26 0.4239(7) 0.7261(10) 0.6840(9) 0.083(4) Uiso d . . . 1 . .
O O27 0.4536(13) 0.7083(16) 0.7977(15) 0.153(7) Uiso d . . . 1 . .
O O28 0.3414(17) 0.608(2) 0.787(2) 0.104(9) Uiso d . P . 0.5 . .
O O29 0.334(2) 0.782(3) 0.766(2) 0.121(11) Uiso d . P . 0.5 . .
O O30 0.3660(9) 0.6673(13) 0.6635(12) 0.116(5) Uiso d . . . 1 . .
O O31 0.4813(13) 0.732(2) 0.6189(13) 0.078(7) Uani d . P . 0.5 . .
O O32 0.5424(10) 0.9092(15) 0.7135(12) 0.128(6) Uani d . . D 1 . .
O O33 0.9352(8) 0.0512(9) 0.7345(11) 0.097(4) Uani d . . D 1 . .
O O34 0.7714(13) 0.3191(15) 0.021(2) 0.096(11) Uani d . P D 0.5 . .
N N1 0.6869(5) 0.4880(8) 0.1845(6) 0.036(2) Uani d . . . 1 . .
N N2 0.7539(5) 0.6590(8) 0.1870(7) 0.043(3) Uani d . . . 1 . .
N N3 0.6772(7) 0.7117(8) 0.0271(8) 0.050(3) Uani d . . . 1 . .
N N4 0.4766(6) 0.6897(7) 0.3211(7) 0.037(2) Uani d . . . 1 . .
N N5 0.5592(6) 0.8105(8) 0.4378(8) 0.049(3) Uani d . . . 1 . .
N N6 0.4716(6) 0.9578(9) 0.4133(8) 0.051(3) Uani d . . . 1 . .
N N7 0.0145(7) 0.8462(7) -0.0918(7) 0.045(3) Uani d . . . 1 . .
N N8 -0.0244(6) 0.7272(8) -0.2282(7) 0.044(3) Uani d . . . 1 . .
N N9 0.0991(7) 0.7238(8) -0.2540(8) 0.048(3) Uani d . . . 1 . .
N N10 0.2049(5) 0.3499(8) -0.2855(7) 0.037(2) Uani d . . . 1 . .
N N11 0.1092(5) 0.2632(7) -0.2278(7) 0.033(2) Uani d . . . 1 . .
N N12 0.1977(6) 0.2252(7) -0.0688(7) 0.037(2) Uani d . . . 1 . .
C C1 0.2834(7) 0.4502(8) -0.0925(8) 0.035(3) Uani d . . . 1 . .
C C2 0.3417(6) 0.5160(9) -0.0502(7) 0.031(3) Uani d . . . 1 . .
C C3 0.3377(7) 0.6103(9) -0.0226(8) 0.039(3) Uani d . . . 1 . .
H H3 0.2948 0.6442 -0.0315 0.047 Uiso calc U . R 1 . .
C C4 0.4035(7) 0.6521(9) 0.0202(8) 0.038(3) Uani d . . . 1 . .
H H4 0.4103 0.7159 0.0452 0.045 Uiso calc U . R 1 . .
C C5 0.4570(6) 0.5878(8) 0.0212(7) 0.032(3) Uani d . . . 1 . .
C C6 0.5337(7) 0.6078(10) 0.0615(8) 0.038(3) Uani d . . . 1 . .
C C7 0.6435(8) 0.4174(10) 0.1884(9) 0.048(3) Uani d . . . 1 . .
H H7 0.5976 0.4158 0.1485 0.057 Uiso calc U . R 1 . .
C C8 0.6649(11) 0.3463(13) 0.2503(11) 0.071(5) Uani d . . . 1 . .
H H8 0.6349 0.2924 0.25 0.085 Uiso calc U . R 1 . .
C C9 0.7275(11) 0.3512(14) 0.3115(12) 0.074(5) Uani d . . . 1 . .
H H9 0.7404 0.3048 0.3573 0.089 Uiso calc U . R 1 . .
C C10 0.7721(9) 0.4238(14) 0.3066(9) 0.064(5) Uani d . . . 1 . .
H H10 0.8179 0.4263 0.3468 0.077 Uiso calc U . R 1 . .
C C11 0.7502(7) 0.4948(11) 0.2419(8) 0.045(3) Uani d . . . 1 . .
C C12 0.7963(8) 0.5751(11) 0.2278(9) 0.052(4) Uani d . . . 1 . .
H H12A 0.83 0.5952 0.2839 0.062 Uiso calc U . R 1 . .
H H12B 0.8231 0.5509 0.1903 0.062 Uiso calc U . R 1 . .
C C13 0.7889(8) 0.7199(11) 0.1371(11) 0.056(4) Uani d . . . 1 . .
H H13A 0.8223 0.6789 0.119 0.068 Uiso calc U . R 1 . .
H H13B 0.8154 0.7734 0.1744 0.068 Uiso calc U . R 1 . .
C C14 0.7366(8) 0.7628(11) 0.0593(12) 0.058(4) Uani d . . . 1 . .
C C15 0.7492(12) 0.8465(12) 0.0174(14) 0.076(5) Uani d . . . 1 . .
H H15 0.7917 0.8818 0.0402 0.091 Uiso calc U . R 1 . .
C C16 0.6999(16) 0.8776(14) -0.057(2) 0.101(9) Uani d . . . 1 . .
H H16 0.7086 0.9348 -0.0851 0.121 Uiso calc U . R 1 . .
C C17 0.6397(16) 0.8290(15) -0.0904(12) 0.094(8) Uani d . . . 1 . .
H H17 0.6057 0.8505 -0.1422 0.113 Uiso calc U . R 1 . .
C C18 0.6285(10) 0.7441(12) -0.0457(10) 0.064(5) Uani d . . . 1 . .
H H18 0.5858 0.7092 -0.0675 0.076 Uiso calc U . R 1 . .
C C19 0.7331(8) 0.7168(10) 0.2557(10) 0.049(4) Uani d . . . 1 . .
H H19A 0.7047 0.674 0.2806 0.059 Uiso calc U . R 1 . .
H H19B 0.7759 0.735 0.3029 0.059 Uiso calc U . R 1 . .
C C20 0.6919(8) 0.8096(11) 0.2203(10) 0.052(4) Uani d . . . 1 . .
H H20A 0.6487 0.7922 0.1733 0.062 Uiso calc U . R 1 . .
H H20B 0.7201 0.8534 0.1959 0.062 Uiso calc U . R 1 . .
C C21 0.6729(8) 0.8633(10) 0.2930(10) 0.051(4) Uani d . . . 1 . .
H H21A 0.7159 0.8738 0.3423 0.061 Uiso calc U . R 1 . .
H H21B 0.6533 0.9285 0.2717 0.061 Uiso calc U . R 1 . .
C C22 0.6203(7) 0.8067(11) 0.3242(10) 0.052(4) Uani d . . . 1 . .
H H22A 0.5744 0.8064 0.2783 0.063 Uiso calc U . R 1 . .
H H22B 0.6359 0.7379 0.3366 0.063 Uiso calc U . R 1 . .
C C23 0.6132(9) 0.8540(12) 0.4052(11) 0.059(4) Uani d . . . 1 . .
H H23A 0.6588 0.8496 0.4514 0.071 Uiso calc U . R 1 . .
H H23B 0.6024 0.9245 0.3933 0.071 Uiso calc U . R 1 . .
C C24 0.5602(9) 0.8617(14) 0.5177(11) 0.071(5) Uani d . . . 1 . .
H H24A 0.6089 0.8716 0.5553 0.085 Uiso calc U . R 1 . .
H H24B 0.5351 0.8227 0.5499 0.085 Uiso calc U . R 1 . .
C C25 0.5249(8) 0.9585(12) 0.4912(11) 0.057(4) Uani d . . . 1 . .
C C26 0.5410(9) 1.0424(13) 0.5426(12) 0.067(5) Uani d . . . 1 . .
H H26 0.5778 1.0408 0.596 0.081 Uiso calc U . R 1 . .
C C27 0.5031(10) 1.1289(15) 0.5156(16) 0.084(6) Uani d . . . 1 . .
H H27 0.511 1.1861 0.5509 0.101 Uiso calc U . R 1 . .
C C28 0.4539(11) 1.1264(11) 0.4356(14) 0.071(5) Uani d . . . 1 . .
H H28 0.4301 1.1854 0.4125 0.085 Uiso calc U . R 1 . .
C C29 0.4370(9) 1.0390(11) 0.3855(12) 0.060(4) Uani d . . . 1 . .
H H29 0.4005 1.0395 0.3317 0.071 Uiso calc U . R 1 . .
C C30 0.4389(7) 0.6422(9) 0.2499(9) 0.041(3) Uani d . . . 1 . .
H H30 0.3994 0.674 0.2115 0.049 Uiso calc U . R 1 . .
C C31 0.4550(9) 0.5496(11) 0.2303(10) 0.056(4) Uani d . . . 1 . .
H H31 0.4258 0.5169 0.1805 0.067 Uiso calc U . R 1 . .
C C32 0.5134(8) 0.5042(11) 0.2828(9) 0.055(4) Uani d . . . 1 . .
H H32 0.5256 0.4402 0.2693 0.066 Uiso calc U . R 1 . .
C C33 0.5556(9) 0.5538(10) 0.3575(10) 0.054(4) Uani d . . . 1 . .
H H33 0.5973 0.5252 0.3945 0.065 Uiso calc U . R 1 . .
C C34 0.5332(7) 0.6471(9) 0.3746(8) 0.041(3) Uani d . . . 1 . .
C C36 0.4019(8) 0.8999(10) 0.2006(10) 0.046(3) Uani d . . . 1 . .
C C37 0.3530(7) 0.9242(9) 0.1126(8) 0.040(3) Uani d . . . 1 . .
C C38 0.3635(7) 0.9914(11) 0.0558(9) 0.049(3) Uani d . . . 1 . .
H H38 0.4045 1.0306 0.0685 0.059 Uiso calc U . R 1 . .
C C39 0.3118(8) 0.9978(10) -0.0190(9) 0.048(3) Uani d . . . 1 . .
H H39 0.3109 1.0448 -0.0624 0.058 Uiso calc U . R 1 . .
C C40 0.2587(7) 0.9278(8) -0.0272(7) 0.038(3) Uani d . . . 1 . .
C C41 0.1957(8) 0.9099(9) -0.1008(8) 0.040(3) Uani d . . . 1 . .
C C42 0.0414(9) 0.8913(11) -0.0151(9) 0.053(4) Uani d . . . 1 . .
H H42 0.0906 0.8965 0.0097 0.064 Uiso calc U . R 1 . .
C C43 -0.0016(9) 0.9304(11) 0.0286(9) 0.055(4) Uani d . . . 1 . .
H H43 0.0177 0.96 0.0838 0.066 Uiso calc U . R 1 . .
C C44 -0.0719(9) 0.9254(12) -0.0097(10) 0.060(4) Uani d . . . 1 . .
H H44 -0.1022 0.9545 0.0178 0.072 Uiso calc U . R 1 . .
C C45 -0.0998(9) 0.8782(12) -0.0882(12) 0.062(4) Uani d . . . 1 . .
H H45 -0.1488 0.8723 -0.1141 0.075 Uiso calc U . R 1 . .
C C46 -0.0538(8) 0.8394(9) -0.1286(9) 0.046(3) Uani d . . . 1 . .
C C47 -0.0781(8) 0.7939(10) -0.2193(9) 0.049(4) Uani d . . . 1 . .
H H47A -0.1222 0.7575 -0.228 0.059 Uiso calc U . R 1 . .
H H47B -0.0866 0.8462 -0.2635 0.059 Uiso calc U . R 1 . .
C C48 -0.0265(8) 0.7174(10) -0.3199(8) 0.046(3) Uani d . . . 1 . .
H H48A -0.043 0.7793 -0.3515 0.056 Uiso calc U . R 1 . .
H H48B -0.0589 0.6641 -0.3485 0.056 Uiso calc U . R 1 . .
C C49 0.0472(9) 0.6938(9) -0.3210(9) 0.048(4) Uani d . . . 1 . .
C C50 0.0611(13) 0.6438(11) -0.3912(11) 0.076(6) Uani d . . . 1 . .
H H50 0.0238 0.623 -0.4399 0.091 Uiso calc U . R 1 . .
C C51 0.1282(12) 0.6266(13) -0.3875(12) 0.069(5) Uani d . . . 1 . .
H H51 0.1381 0.5941 -0.4339 0.083 Uiso calc U . R 1 . .
C C52 0.1796(10) 0.6551(11) -0.3192(11) 0.058(4) Uani d . . . 1 . .
H H52 0.2265 0.6426 -0.317 0.07 Uiso calc U . R 1 . .
C C53 0.1668(9) 0.7038(9) -0.2494(10) 0.050(4) Uani d . . . 1 . .
H H53 0.2043 0.7224 -0.2 0.061 Uiso calc U . R 1 . .
C C54 -0.0336(8) 0.6321(9) -0.1909(9) 0.044(3) Uani d . . . 1 . .
H H54A -0.0784 0.6034 -0.2267 0.053 Uiso calc U . R 1 . .
H H54B -0.0371 0.6437 -0.1324 0.053 Uiso calc U . R 1 . .
C C55 0.0255(7) 0.5554(9) -0.1834(8) 0.037(3) Uani d . . . 1 . .
H H55A 0.0286 0.5408 -0.2416 0.044 Uiso calc U . R 1 . .
H H55B 0.0709 0.5827 -0.1476 0.044 Uiso calc U . R 1 . .
C C56 0.0099(7) 0.4609(8) -0.1420(8) 0.037(3) Uani d . . . 1 . .
H H56A 0.0098 0.4757 -0.0826 0.044 Uiso calc U . R 1 . .
H H56B -0.0373 0.4375 -0.1755 0.044 Uiso calc U . R 1 . .
C C57 0.0623(7) 0.3791(8) -0.1381(7) 0.034(3) Uani d . . . 1 . .
H H57A 0.0518 0.3225 -0.1062 0.041 Uiso calc U . R 1 . .
H H57B 0.1099 0.4026 -0.1061 0.041 Uiso calc U . R 1 . .
C C58 0.0600(7) 0.3459(9) -0.2291(8) 0.036(3) Uani d . . . 1 . .
H H58A 0.0119 0.3249 -0.2615 0.043 Uiso calc U . R 1 . .
H H58B 0.0719 0.4024 -0.2601 0.043 Uiso calc U . R 1 . .
C C59 0.1041(7) 0.2450(9) -0.3205(8) 0.040(3) Uani d . . . 1 . .
H H59A 0.1188 0.1768 -0.3268 0.048 Uiso calc U . R 1 . .
H H59B 0.0549 0.2524 -0.3574 0.048 Uiso calc U . R 1 . .
C C60 0.1486(8) 0.3145(9) -0.3502(8) 0.043(3) Uani d . . . 1 . .
C C61 0.1386(7) 0.3414(9) -0.4336(8) 0.041(3) Uani d . . . 1 . .
H H61 0.0987 0.3187 -0.4782 0.049 Uiso calc U . R 1 . .
C C35 0.5714(8) 0.7020(10) 0.4559(10) 0.055(4) Uani d . . . 1 . .
H H35A 0.6219 0.6872 0.4731 0.066 Uiso calc U . R 1 . .
H H35B 0.5537 0.6821 0.5036 0.066 Uiso calc U . R 1 . .
C C62 0.1867(8) 0.4020(11) -0.4540(10) 0.053(4) Uani d . . . 1 . .
H H62 0.1807 0.4187 -0.5125 0.064 Uiso calc U . R 1 . .
C C63 0.2422(8) 0.4371(10) -0.3897(9) 0.049(3) Uani d . . . 1 . .
H H63 0.2752 0.4797 -0.4017 0.059 Uiso calc U . R 1 . .
C C64 0.2488(7) 0.4088(9) -0.3065(8) 0.040(3) Uani d . . . 1 . .
H H64 0.2876 0.4333 -0.2613 0.048 Uiso calc U . R 1 . .
C C65 0.0926(7) 0.1754(8) -0.1849(9) 0.040(3) Uani d . . . 1 . .
H H65A 0.1013 0.1154 -0.2144 0.048 Uiso calc U . R 1 . .
H H65B 0.0427 0.1764 -0.1887 0.048 Uiso calc U . R 1 . .
C C66 0.1369(7) 0.1738(9) -0.0925(9) 0.039(3) Uani d . . . 1 . .
C C67 0.1192(9) 0.1201(9) -0.0274(10) 0.052(4) Uani d . . . 1 . .
H H67 0.0759 0.0864 -0.0407 0.062 Uiso calc U . R 1 . .
C C68 0.1647(10) 0.1177(11) 0.0530(10) 0.061(4) Uani d . . . 1 . .
H H68 0.1537 0.0798 0.0959 0.073 Uiso calc U . R 1 . .
C C69 0.2253(8) 0.1672(10) 0.0747(8) 0.045(3) Uani d . . . 1 . .
H H69 0.2571 0.1653 0.1319 0.054 Uiso calc U . R 1 . .
C C70 0.2395(8) 0.2211(10) 0.0102(9) 0.046(3) Uani d . . . 1 . .
H H70 0.2819 0.257 0.0245 0.055 Uiso calc U . R 1 . .
H H1A 0.751(7) 0.453(6) 0.036(7) 0.069 Uiso d U . D 1 . .
H H1B 0.751(6) 0.534(5) -0.014(8) 0.069 Uiso d U . D 1 . .
H H2A 0.373(6) 0.819(7) 0.450(6) 0.069 Uiso d U . D 1 . .
H H2B 0.429(4) 0.765(11) 0.497(3) 0.069 Uiso d U . D 1 . .
H H3A 0.0019(16) 0.944(7) -0.275(9) 0.069 Uiso d U . D 1 . .
H H3B 0.070(5) 0.976(5) -0.238(7) 0.069 Uiso d U . D 1 . .
H H4A 0.263(6) 0.165(7) -0.169(4) 0.069 Uiso d U . D 1 . .
H H4B 0.209(5) 0.175(7) -0.247(5) 0.069 Uiso d U . D 1 . .
H H32A 0.544(7) 0.941(11) 0.759(7) 0.069 Uiso d U . D 1 . .
H H32B 0.582(4) 0.912(13) 0.707(9) 0.069 Uiso d U . D 1 . .
H H33A 0.943(9) 0.109(4) 0.755(8) 0.069 Uiso d U . D 1 . .
H H33B 0.947(10) 0.047(10) 0.689(7) 0.069 Uiso d U . D 1 . .
H H34A 0.805(8) 0.32(2) 0.001(14) 0.069 Uiso d U P D 0.5 . .
H H34B 0.785(12) 0.29(2) 0.070(10) 0.069 Uiso d U P D 0.5 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Cu1 N3 . . 99.9(5) ?
O5 Cu1 N1 . . 94.6(4) ?
N3 Cu1 N1 . . 165.2(5) ?
O5 Cu1 N2 . . 165.0(4) ?
N3 Cu1 N2 . . 83.6(5) ?
N1 Cu1 N2 . . 83.1(4) ?
O5 Cu1 O1 . . 97.6(4) ?
N3 Cu1 O1 . . 86.1(4) ?
N1 Cu1 O1 . . 89.1(4) ?
N2 Cu1 O1 . . 97.2(4) ?
O10 Cu2 N4 . . 95.7(4) ?
O10 Cu2 N6 . . 99.7(5) ?
N4 Cu2 N6 . . 164.6(5) ?
O10 Cu2 N5 . . 166.4(4) ?
N4 Cu2 N5 . . 83.3(4) ?
N6 Cu2 N5 . . 81.4(5) ?
O10 Cu2 O2 . . 95.9(4) ?
N4 Cu2 O2 . . 92.7(4) ?
N6 Cu2 O2 . . 87.5(4) ?
N5 Cu2 O2 . . 97.7(4) ?
O12 Cu3 N9 . . 98.9(5) ?
O12 Cu3 N7 . . 95.0(4) ?
N9 Cu3 N7 . . 165.2(5) ?
O12 Cu3 N8 . . 167.6(4) ?
N9 Cu3 N8 . . 83.4(5) ?
N7 Cu3 N8 . . 81.9(5) ?
O12 Cu3 O3 . . 98.4(4) ?
N9 Cu3 O3 . . 87.2(4) ?
N7 Cu3 O3 . . 95.8(4) ?
N8 Cu3 O3 . . 93.8(4) ?
O7 Cu4 N10 . . 93.8(4) ?
O7 Cu4 N12 . . 98.9(4) ?
N10 Cu4 N12 . . 167.0(4) ?
O7 Cu4 N11 . . 165.9(4) ?
N10 Cu4 N11 . . 83.9(4) ?
N12 Cu4 N11 . . 84.5(4) ?
O7 Cu4 O4 . . 104.4(3) ?
N10 Cu4 O4 . . 86.5(4) ?
N12 Cu4 O4 . . 87.6(4) ?
N11 Cu4 O4 . . 89.4(4) ?
O7 Cu4 H4A . . 90.(3) ?
N10 Cu4 H4A . . 101.(3) ?
N12 Cu4 H4A . . 76.(4) ?
N11 Cu4 H4A . . 104.(3) ?
O4 Cu4 H4A . . 19.5(4) ?
O7 Cu4 H4B . . 119.(3) ?
N10 Cu4 H4B . . 74.(4) ?
N12 Cu4 H4B . . 97.(4) ?
N11 Cu4 H4B . . 74.(3) ?
O4 Cu4 H4B . . 19.4(4) ?
H4A Cu4 H4B . . 38.9(6) ?
C5 S1 C2 . . 91.9(6) ?
C37 S2 C40 . . 91.3(6) ?
O14 Cl1 O16 . . 122.8(13) ?
O14 Cl1 O15 . . 116.0(10) ?
O16 Cl1 O15 . . 112.6(8) ?
O14 Cl1 O13 . . 99.8(12) ?
O16 Cl1 O13 . . 95.2(11) ?
O15 Cl1 O13 . . 104.8(10) ?
O18 Cl2 O17 . . 109.5(15) ?
O18 Cl2 O19 . . 114.7(14) ?
O17 Cl2 O19 . . 112.7(12) ?
O18 Cl2 O20 . . 107.2(15) ?
O17 Cl2 O20 . . 103.1(14) ?
O19 Cl2 O20 . . 108.8(10) ?
O25 Cl3 O23 . . 64.8(11) ?
O25 Cl3 O22 . . 162.1(14) ?
O23 Cl3 O22 . . 98.7(13) ?
O25 Cl3 O24 . . 80.2(11) ?
O23 Cl3 O24 . . 108.0(12) ?
O22 Cl3 O24 . . 113.3(12) ?
O25 Cl3 O21 . . 75.1(11) ?
O23 Cl3 O21 . . 124.0(13) ?
O22 Cl3 O21 . . 111.8(13) ?
O24 Cl3 O21 . . 101.4(12) ?
O29 Cl4 O30 . . 119.8(18) ?
O29 Cl4 O27 . . 117.8(19) ?
O30 Cl4 O27 . . 105.2(13) ?
O29 Cl4 O28 . . 104.(2) ?
O30 Cl4 O28 . . 97.2(14) ?
O27 Cl4 O28 . . 111.1(16) ?
O29 Cl4 O26 . . 115.8(17) ?
O30 Cl4 O26 . . 49.0(8) ?
O27 Cl4 O26 . . 65.3(11) ?
O28 Cl4 O26 . . 137.0(14) ?
Cu1 O1 H1A . . 123.(4) ?
Cu1 O1 H1B . . 124.(4) ?
H1A O1 H1B . . 108.(4) ?
Cu2 O2 H2A . . 111.(7) ?
Cu2 O2 H2B . . 111.(7) ?
H2A O2 H2B . . 107.(4) ?
Cu3 O3 H3A . . 108.(8) ?
Cu3 O3 H3B . . 108.(7) ?
H3A O3 H3B . . 110.(4) ?
Cu4 O4 H4A . . 55.(2) ?
Cu4 O4 H4B . . 55.(2) ?
H4A O4 H4B . . 109.(4) ?
C6 O5 Cu1 . . 105.7(8) ?
C1 O7 Cu4 . . 106.5(8) ?
C36 O10 Cu2 . . 104.2(9) ?
C41 O12 Cu3 . . 128.4(8) ?
Cl3 O21 O25 . . 37.0(6) ?
O25 O23 Cl3 . . 40.4(7) ?
Cl3 O24 O25 . . 35.7(6) ?
Cl3 O25 O23 . . 74.8(12) ?
Cl3 O25 O21 . . 68.0(11) ?
O23 O25 O21 . . 125.9(14) ?
Cl3 O25 O24 . . 64.1(10) ?
O23 O25 O24 . . 104.9(13) ?
O21 O25 O24 . . 92.7(11) ?
O30 O26 Cl4 . . 56.1(10) ?
O30 O26 O27 . . 99.0(13) ?
Cl4 O26 O27 . . 51.2(9) ?
Cl4 O27 O26 . . 63.5(11) ?
O26 O30 Cl4 . . 74.9(11) ?
H32A O32 H32B . . 109.(4) ?
H33A O33 H33B . . 109.(4) ?
H34A O34 H34B . . 109.(4) ?
C7 N1 C11 . . 121.6(12) ?
C7 N1 Cu1 . . 127.1(9) ?
C11 N1 Cu1 . . 111.3(9) ?
C12 N2 C13 . . 111.9(11) ?
C12 N2 C19 . . 109.1(11) ?
C13 N2 C19 . . 113.5(11) ?
C12 N2 Cu1 . . 104.3(8) ?
C13 N2 Cu1 . . 106.1(8) ?
C19 N2 Cu1 . . 111.4(8) ?
C14 N3 C18 . . 119.1(14) ?
C14 N3 Cu1 . . 114.1(11) ?
C18 N3 Cu1 . . 126.7(12) ?
C34 N4 C30 . . 119.6(11) ?
C34 N4 Cu2 . . 113.5(8) ?
C30 N4 Cu2 . . 126.8(9) ?
C24 N5 C23 . . 108.7(12) ?
C24 N5 C35 . . 109.5(13) ?
C23 N5 C35 . . 111.6(12) ?
C24 N5 Cu2 . . 106.3(9) ?
C23 N5 Cu2 . . 112.8(10) ?
C35 N5 Cu2 . . 107.7(8) ?
C29 N6 C25 . . 119.2(13) ?
C29 N6 Cu2 . . 128.7(11) ?
C25 N6 Cu2 . . 112.0(10) ?
C46 N7 C42 . . 120.7(13) ?
C46 N7 Cu3 . . 112.7(9) ?
C42 N7 Cu3 . . 126.3(11) ?
C47 N8 C54 . . 108.2(11) ?
C47 N8 C48 . . 111.7(11) ?
C54 N8 C48 . . 111.7(11) ?
C47 N8 Cu3 . . 105.8(9) ?
C54 N8 Cu3 . . 114.5(9) ?
C48 N8 Cu3 . . 104.7(9) ?
C49 N9 C53 . . 120.2(13) ?
C49 N9 Cu3 . . 113.4(11) ?
C53 N9 Cu3 . . 126.4(11) ?
C64 N10 C60 . . 118.5(12) ?
C64 N10 Cu4 . . 128.7(9) ?
C60 N10 Cu4 . . 112.7(9) ?
C65 N11 C58 . . 111.6(9) ?
C65 N11 C59 . . 112.8(9) ?
C58 N11 C59 . . 106.0(10) ?
C65 N11 Cu4 . . 108.2(8) ?
C58 N11 Cu4 . . 113.5(7) ?
C59 N11 Cu4 . . 104.6(7) ?
C70 N12 C66 . . 120.3(11) ?
C70 N12 Cu4 . . 128.8(10) ?
C66 N12 Cu4 . . 110.9(9) ?
O8 C1 O7 . . 123.6(11) ?
O8 C1 C2 . . 119.3(11) ?
O7 C1 C2 . . 117.2(11) ?
C3 C2 C1 . . 127.2(11) ?
C3 C2 S1 . . 111.0(9) ?
C1 C2 S1 . . 121.8(9) ?
C2 C3 C4 . . 113.3(11) ?
C2 C3 H3 . . 123.3 ?
C4 C3 H3 . . 123.3 ?
C5 C4 C3 . . 111.1(11) ?
C5 C4 H4 . . 124.4 ?
C3 C4 H4 . . 124.4 ?
C4 C5 C6 . . 125.6(11) ?
C4 C5 S1 . . 112.6(9) ?
C6 C5 S1 . . 121.8(9) ?
O6 C6 O5 . . 122.6(12) ?
O6 C6 C5 . . 120.9(12) ?
O5 C6 C5 . . 116.5(11) ?
N1 C7 C8 . . 119.6(15) ?
N1 C7 H7 . . 120.2 ?
C8 C7 H7 . . 120.2 ?
C9 C8 C7 . . 121.1(18) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C8 C9 C10 . . 118.7(15) ?
C8 C9 H9 . . 120.6 ?
C10 C9 H9 . . 120.7 ?
C9 C10 C11 . . 119.4(16) ?
C9 C10 H10 . . 120.3 ?
C11 C10 H10 . . 120.3 ?
N1 C11 C10 . . 119.3(14) ?
N1 C11 C12 . . 116.7(12) ?
C10 C11 C12 . . 123.8(14) ?
N2 C12 C11 . . 109.7(12) ?
N2 C12 H12A . . 109.7 ?
C11 C12 H12A . . 109.7 ?
N2 C12 H12B . . 109.7 ?
C11 C12 H12B . . 109.7 ?
H12A C12 H12B . . 108.2 ?
N2 C13 C14 . . 110.6(11) ?
N2 C13 H13A . . 109.5 ?
C14 C13 H13A . . 109.5 ?
N2 C13 H13B . . 109.5 ?
C14 C13 H13B . . 109.5 ?
H13A C13 H13B . . 108.1 ?
N3 C14 C15 . . 120.8(18) ?
N3 C14 C13 . . 115.8(13) ?
C15 C14 C13 . . 123.2(16) ?
C16 C15 C14 . . 119.4(19) ?
C16 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
C17 C16 C15 . . 121.5(18) ?
C17 C16 H16 . . 119.2 ?
C15 C16 H16 . . 119.2 ?
C16 C17 C18 . . 118.(2) ?
C16 C17 H17 . . 121.2 ?
C18 C17 H17 . . 121.2 ?
N3 C18 C17 . . 122.(2) ?
N3 C18 H18 . . 119.2 ?
C17 C18 H18 . . 119.2 ?
C20 C19 N2 . . 113.2(12) ?
C20 C19 H19A . . 108.9 ?
N2 C19 H19A . . 108.9 ?
C20 C19 H19B . . 108.9 ?
N2 C19 H19B . . 108.9 ?
H19A C19 H19B . . 107.8 ?
C19 C20 C21 . . 110.0(12) ?
C19 C20 H20A . . 109.7 ?
C21 C20 H20A . . 109.7 ?
C19 C20 H20B . . 109.7 ?
C21 C20 H20B . . 109.7 ?
H20A C20 H20B . . 108.2 ?
C22 C21 C20 . . 112.7(11) ?
C22 C21 H21A . . 109.1 ?
C20 C21 H21A . . 109.1 ?
C22 C21 H21B . . 109.1 ?
C20 C21 H21B . . 109.1 ?
H21A C21 H21B . . 107.8 ?
C23 C22 C21 . . 110.1(11) ?
C23 C22 H22A . . 109.6 ?
C21 C22 H22A . . 109.6 ?
C23 C22 H22B . . 109.6 ?
C21 C22 H22B . . 109.6 ?
H22A C22 H22B . . 108.1 ?
N5 C23 C22 . . 115.2(12) ?
N5 C23 H23A . . 108.5 ?
C22 C23 H23A . . 108.5 ?
N5 C23 H23B . . 108.5 ?
C22 C23 H23B . . 108.5 ?
H23A C23 H23B . . 107.5 ?
N5 C24 C25 . . 106.9(14) ?
N5 C24 H24A . . 110.3 ?
C25 C24 H24A . . 110.3 ?
N5 C24 H24B . . 110.3 ?
C25 C24 H24B . . 110.3 ?
H24A C24 H24B . . 108.6 ?
N6 C25 C26 . . 121.6(15) ?
N6 C25 C24 . . 114.9(13) ?
C26 C25 C24 . . 123.4(16) ?
C25 C26 C27 . . 120.1(17) ?
C25 C26 H26 . . 120.0 ?
C27 C26 H26 . . 120.0 ?
C28 C27 C26 . . 116.0(17) ?
C28 C27 H27 . . 122.0 ?
C26 C27 H27 . . 122.0 ?
C27 C28 C29 . . 122.6(17) ?
C27 C28 H28 . . 118.7 ?
C29 C28 H28 . . 118.7 ?
N6 C29 C28 . . 120.1(17) ?
N6 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
N4 C30 C31 . . 122.5(13) ?
N4 C30 H30 . . 118.8 ?
C31 C30 H30 . . 118.8 ?
C30 C31 C32 . . 119.6(14) ?
C30 C31 H31 . . 120.2 ?
C32 C31 H31 . . 120.2 ?
C31 C32 C33 . . 119.2(14) ?
C31 C32 H32 . . 120.4 ?
C33 C32 H32 . . 120.4 ?
C34 C33 C32 . . 117.2(14) ?
C34 C33 H33 . . 121.4 ?
C32 C33 H33 . . 121.4 ?
N4 C34 C33 . . 121.9(12) ?
N4 C34 C35 . . 117.1(11) ?
C33 C34 C35 . . 121.1(13) ?
O9 C36 O10 . . 122.6(14) ?
O9 C36 C37 . . 118.7(12) ?
O10 C36 C37 . . 118.7(13) ?
C38 C37 C36 . . 126.8(13) ?
C38 C37 S2 . . 110.8(10) ?
C36 C37 S2 . . 122.2(9) ?
C39 C38 C37 . . 114.7(14) ?
C39 C38 H38 . . 122.7 ?
C37 C38 H38 . . 122.7 ?
C38 C39 C40 . . 113.3(12) ?
C38 C39 H39 . . 123.3 ?
C40 C39 H39 . . 123.3 ?
C39 C40 C41 . . 128.9(11) ?
C39 C40 S2 . . 109.6(10) ?
C41 C40 S2 . . 121.5(10) ?
O11 C41 O12 . . 125.7(13) ?
O11 C41 C40 . . 119.3(12) ?
O12 C41 C40 . . 114.9(11) ?
N7 C42 C43 . . 121.1(15) ?
N7 C42 H42 . . 119.4 ?
C43 C42 H42 . . 119.4 ?
C44 C43 C42 . . 118.4(14) ?
C44 C43 H43 . . 120.8 ?
C42 C43 H43 . . 120.8 ?
C43 C44 C45 . . 120.5(15) ?
C43 C44 H44 . . 119.7 ?
C45 C44 H44 . . 119.7 ?
C44 C45 C46 . . 118.3(16) ?
C44 C45 H45 . . 120.8 ?
C46 C45 H45 . . 120.8 ?
N7 C46 C45 . . 120.8(13) ?
N7 C46 C47 . . 115.8(12) ?
C45 C46 C47 . . 123.3(15) ?
N8 C47 C46 . . 109.1(11) ?
N8 C47 H47A . . 109.9 ?
C46 C47 H47A . . 109.9 ?
N8 C47 H47B . . 109.9 ?
C46 C47 H47B . . 109.9 ?
H47A C47 H47B . . 108.3 ?
N8 C48 C49 . . 108.1(11) ?
N8 C48 H48A . . 110.1 ?
C49 C48 H48A . . 110.1 ?
N8 C48 H48B . . 110.1 ?
C49 C48 H48B . . 110.1 ?
H48A C48 H48B . . 108.4 ?
N9 C49 C50 . . 120.2(17) ?
N9 C49 C48 . . 116.7(12) ?
C50 C49 C48 . . 123.1(15) ?
C51 C50 C49 . . 119.4(19) ?
C51 C50 H50 . . 120.3 ?
C49 C50 H50 . . 120.3 ?
C52 C51 C50 . . 119.7(18) ?
C52 C51 H51 . . 120.1 ?
C50 C51 H51 . . 120.1 ?
C51 C52 C53 . . 121.6(17) ?
C51 C52 H52 . . 119.2 ?
C53 C52 H52 . . 119.2 ?
N9 C53 C52 . . 118.9(15) ?
N9 C53 H53 . . 120.6 ?
C52 C53 H53 . . 120.6 ?
N8 C54 C55 . . 115.5(11) ?
N8 C54 H54A . . 108.4 ?
C55 C54 H54A . . 108.4 ?
N8 C54 H54B . . 108.4 ?
C55 C54 H54B . . 108.4 ?
H54A C54 H54B . . 107.5 ?
C56 C55 C54 . . 109.9(11) ?
C56 C55 H55A . . 109.7 ?
C54 C55 H55A . . 109.7 ?
C56 C55 H55B . . 109.7 ?
C54 C55 H55B . . 109.7 ?
H55A C55 H55B . . 108.2 ?
C57 C56 C55 . . 113.4(10) ?
C57 C56 H56A . . 108.9 ?
C55 C56 H56A . . 108.9 ?
C57 C56 H56B . . 108.9 ?
C55 C56 H56B . . 108.9 ?
H56A C56 H56B . . 107.7 ?
C56 C57 C58 . . 111.4(10) ?
C56 C57 H57A . . 109.3 ?
C58 C57 H57A . . 109.3 ?
C56 C57 H57B . . 109.3 ?
C58 C57 H57B . . 109.3 ?
H57A C57 H57B . . 108.0 ?
N11 C58 C57 . . 113.0(10) ?
N11 C58 H58A . . 109.0 ?
C57 C58 H58A . . 109.0 ?
N11 C58 H58B . . 109.0 ?
C57 C58 H58B . . 109.0 ?
H58A C58 H58B . . 107.8 ?
C60 C59 N11 . . 111.4(10) ?
C60 C59 H59A . . 109.3 ?
N11 C59 H59A . . 109.3 ?
C60 C59 H59B . . 109.3 ?
N11 C59 H59B . . 109.3 ?
H59A C59 H59B . . 108.0 ?
C61 C60 N10 . . 120.0(13) ?
C61 C60 C59 . . 125.6(12) ?
N10 C60 C59 . . 114.4(11) ?
C60 C61 C62 . . 120.2(13) ?
C60 C61 H61 . . 119.9 ?
C62 C61 H61 . . 119.9 ?
C34 C35 N5 . . 107.9(12) ?
C34 C35 H35A . . 110.1 ?
N5 C35 H35A . . 110.1 ?
C34 C35 H35B . . 110.1 ?
N5 C35 H35B . . 110.1 ?
H35A C35 H35B . . 108.4 ?
C63 C62 C61 . . 119.6(14) ?
C63 C62 H62 . . 120.2 ?
C61 C62 H62 . . 120.2 ?
C62 C63 C64 . . 117.5(14) ?
C62 C63 H63 . . 121.2 ?
C64 C63 H63 . . 121.2 ?
N10 C64 C63 . . 124.2(13) ?
N10 C64 H64 . . 117.9 ?
C63 C64 H64 . . 117.9 ?
N11 C65 C66 . . 109.7(10) ?
N11 C65 H65A . . 109.7 ?
C66 C65 H65A . . 109.7 ?
N11 C65 H65B . . 109.7 ?
C66 C65 H65B . . 109.7 ?
H65A C65 H65B . . 108.2 ?
N12 C66 C67 . . 118.0(13) ?
N12 C66 C65 . . 118.7(11) ?
C67 C66 C65 . . 123.3(12) ?
C68 C67 C66 . . 118.9(14) ?
C68 C67 H67 . . 120.5 ?
C66 C67 H67 . . 120.5 ?
C69 C68 C67 . . 122.1(13) ?
C69 C68 H68 . . 119.0 ?
C67 C68 H68 . . 119.0 ?
C68 C69 C70 . . 117.1(13) ?
C68 C69 H69 . . 121.5 ?
C70 C69 H69 . . 121.5 ?
N12 C70 C69 . . 123.5(14) ?
N12 C70 H70 . . 118.3 ?
C69 C70 H70 . . 118.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O5 . 1.929(9) ?
Cu1 N3 . 1.972(11) ?
Cu1 N1 . 2.008(10) ?
Cu1 N2 . 2.040(10) ?
Cu1 O1 . 2.397(10) ?
Cu2 O10 . 1.984(9) ?
Cu2 N4 . 1.996(10) ?
Cu2 N6 . 2.001(12) ?
Cu2 N5 . 2.014(12) ?
Cu2 O2 . 2.313(9) ?
Cu3 O12 . 1.946(10) ?
Cu3 N9 . 1.954(12) ?
Cu3 N7 . 2.020(11) ?
Cu3 N8 . 2.038(12) ?
Cu3 O3 . 2.348(9) ?
Cu4 O7 . 1.961(8) ?
Cu4 N10 . 1.990(11) ?
Cu4 N12 . 1.996(10) ?
Cu4 N11 . 2.010(10) ?
Cu4 O4 . 2.459(9) ?
Cu4 H4A . 2.09(3) ?
Cu4 H4B . 2.08(3) ?
S1 C5 . 1.693(12) ?
S1 C2 . 1.722(12) ?
S2 C37 . 1.723(15) ?
S2 C40 . 1.725(11) ?
Cl1 O14 . 1.337(15) ?
Cl1 O16 . 1.376(13) ?
Cl1 O15 . 1.427(11) ?
Cl1 O13 . 1.562(17) ?
Cl2 O18 . 1.37(2) ?
Cl2 O17 . 1.375(16) ?
Cl2 O19 . 1.380(15) ?
Cl2 O20 . 1.487(17) ?
Cl3 O25 . 0.949(11) ?
Cl3 O23 . 1.41(2) ?
Cl3 O22 . 1.45(2) ?
Cl3 O24 . 1.461(18) ?
Cl3 O21 . 1.46(2) ?
Cl4 O29 . 1.41(4) ?
Cl4 O30 . 1.503(19) ?
Cl4 O27 . 1.52(2) ?
Cl4 O28 . 1.63(3) ?
Cl4 O26 . 1.749(18) ?
O1 H1A . 0.854(14) ?
O1 H1B . 0.850(14) ?
O2 H2A . 0.855(14) ?
O2 H2B . 0.854(14) ?
O3 H3A . 0.852(14) ?
O3 H3B . 0.852(14) ?
O4 H4A . 0.853(14) ?
O4 H4B . 0.851(14) ?
O5 C6 . 1.310(16) ?
O6 C6 . 1.223(15) ?
O7 C1 . 1.281(14) ?
O8 C1 . 1.232(15) ?
O9 C36 . 1.237(17) ?
O10 C36 . 1.287(16) ?
O11 C41 . 1.255(15) ?
O12 C41 . 1.275(16) ?
O21 O25 . 1.53(2) ?
O23 O25 . 1.33(2) ?
O24 O25 . 1.60(2) ?
O26 O30 . 1.37(2) ?
O26 O27 . 1.77(3) ?
O32 H32A . 0.849(14) ?
O32 H32B . 0.851(14) ?
O33 H33A . 0.853(14) ?
O33 H33B . 0.850(14) ?
O34 H34A . 0.850(14) ?
O34 H34B . 0.851(14) ?
N1 C7 . 1.317(17) ?
N1 C11 . 1.327(17) ?
N2 C12 . 1.456(19) ?
N2 C13 . 1.487(19) ?
N2 C19 . 1.530(16) ?
N3 C14 . 1.34(2) ?
N3 C18 . 1.35(2) ?
N4 C34 . 1.332(16) ?
N4 C30 . 1.337(16) ?
N5 C24 . 1.471(19) ?
N5 C23 . 1.48(2) ?
N5 C35 . 1.511(18) ?
N6 C29 . 1.311(19) ?
N6 C25 . 1.38(2) ?
N7 C46 . 1.322(18) ?
N7 C42 . 1.345(18) ?
N8 C47 . 1.456(17) ?
N8 C54 . 1.467(17) ?
N8 C48 . 1.487(18) ?
N9 C49 . 1.316(19) ?
N9 C53 . 1.37(2) ?
N10 C64 . 1.319(16) ?
N10 C60 . 1.371(17) ?
N11 C65 . 1.476(16) ?
N11 C58 . 1.497(16) ?
N11 C59 . 1.501(16) ?
N12 C70 . 1.299(18) ?
N12 C66 . 1.360(17) ?
C1 C2 . 1.467(16) ?
C2 C3 . 1.371(17) ?
C3 C4 . 1.411(18) ?
C3 H3 . 0.95 ?
C4 C5 . 1.386(18) ?
C4 H4 . 0.95 ?
C5 C6 . 1.504(17) ?
C7 C8 . 1.37(2) ?
C7 H7 . 0.95 ?
C8 C9 . 1.34(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.36(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.40(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.50(2) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.49(2) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.39(2) ?
C15 C16 . 1.37(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.34(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.42(3) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.52(2) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.539(19) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.52(2) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.52(2) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.50(2) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.39(2) ?
C26 C27 . 1.40(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.37(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.42(2) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C30 C31 . 1.365(19) ?
C30 H30 . 0.95 ?
C31 C32 . 1.37(2) ?
C31 H31 . 0.95 ?
C32 C33 . 1.42(2) ?
C32 H32 . 0.95 ?
C33 C34 . 1.405(19) ?
C33 H33 . 0.95 ?
C34 C35 . 1.505(19) ?
C36 C37 . 1.50(2) ?
C37 C38 . 1.365(18) ?
C38 C39 . 1.33(2) ?
C38 H38 . 0.95 ?
C39 C40 . 1.41(2) ?
C39 H39 . 0.95 ?
C40 C41 . 1.47(2) ?
C42 C43 . 1.39(2) ?
C42 H42 . 0.95 ?
C43 C44 . 1.36(2) ?
C43 H43 . 0.95 ?
C44 C45 . 1.38(2) ?
C44 H44 . 0.95 ?
C45 C46 . 1.40(2) ?
C45 H45 . 0.95 ?
C46 C47 . 1.53(2) ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.53(2) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.43(2) ?
C50 C51 . 1.36(3) ?
C50 H50 . 0.95 ?
C51 C52 . 1.32(2) ?
C51 H51 . 0.95 ?
C52 C53 . 1.41(2) ?
C52 H52 . 0.95 ?
C53 H53 . 0.95 ?
C54 C55 . 1.561(18) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 C56 . 1.530(16) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 C57 . 1.523(17) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 C58 . 1.537(16) ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C59 C60 . 1.487(19) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
C60 C61 . 1.360(18) ?
C61 C62 . 1.39(2) ?
C61 H61 . 0.95 ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C62 C63 . 1.36(2) ?
C62 H62 . 0.95 ?
C63 C64 . 1.373(19) ?
C63 H63 . 0.95 ?
C64 H64 . 0.95 ?
C65 C66 . 1.489(19) ?
C65 H65A . 0.99 ?
C65 H65B . 0.99 ?
C66 C67 . 1.424(18) ?
C67 C68 . 1.34(2) ?
C67 H67 . 0.95 ?
C68 C69 . 1.34(2) ?
C68 H68 . 0.95 ?
C69 C70 . 1.383(19) ?
C69 H69 . 0.95 ?
C70 H70 . 0.95 ?
