#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050571.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_7050571
loop_
_publ_author_name
'Patra, Goutam Kumar'
'Goldberg, Israel'
_publ_section_title
;
 The synthesis and characterization of a series of bis-bidentate Schiff
 base ligands and their coordination complexes with silver(i),
 copper(i) and zinc(ii) d10 metal ionsElectronic supplementary
 information (ESI) available: Views of the crystal structures of
 ligands of 1, 2 and 3. See http://www.rsc.org/suppdata/nj/b3/b301632c/
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1124
_journal_paper_doi               10.1039/b301632c
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety
'2(C44 H36 N8), 4(Cu Cl O4), 2(C H4 O), (C4 H10 O)'
_chemical_formula_sum            'C94 H90 Cl4 Cu4 N16 O19'
_chemical_formula_weight         2143.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7140(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9300(2)
_cell_length_b                   36.5370(5)
_cell_length_c                   21.2510(4)
_cell_measurement_reflns_used    8876
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      1.81
_cell_volume                     9179.2(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.6 deg. Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15583
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.752
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         15583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.194
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1240P)²+55.6798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2695
_reflns_number_gt                8876
_reflns_number_total             15583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301632c.txt
_cod_data_source_block           Complex-1b
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60972(9) -0.66319(3) 0.98055(5) 0.0365(3) Uani 1 1 d . . .
Cu2 Cu 0.78720(9) -0.59305(3) 0.92045(5) 0.0420(3) Uani 1 1 d . . .
N1 N 0.6692(6) -0.70012(19) 0.9207(4) 0.0398(18) Uani 1 1 d . . .
C2 C 0.7322(8) -0.7305(2) 0.9356(5) 0.043(2) Uani 1 1 d . . .
C3 C 0.7833(8) -0.7360(3) 0.9988(5) 0.053(3) Uani 1 1 d . . .
H3 H 0.7689 -0.7190 1.0306 0.063 Uiso 1 1 calc R . .
C4 C 0.8535(9) -0.7654(3) 1.0155(6) 0.069(3) Uani 1 1 d . . .
H4 H 0.8893 -0.7687 1.0578 0.083 Uiso 1 1 calc R . .
C5 C 0.8704(10) -0.7914(3) 0.9647(8) 0.081(4) Uani 1 1 d . . .
H5 H 0.9176 -0.8122 0.9743 0.097 Uiso 1 1 calc R . .
C6 C 0.8198(10) -0.7861(3) 0.9049(7) 0.070(3) Uani 1 1 d . . .
H6 H 0.8321 -0.8035 0.8734 0.084 Uiso 1 1 calc R . .
C7 C 0.7503(9) -0.7563(3) 0.8871(6) 0.055(3) Uani 1 1 d . . .
C8 C 0.6954(9) -0.7497(3) 0.8253(5) 0.062(3) Uani 1 1 d . . .
H8 H 0.7019 -0.7670 0.7926 0.074 Uiso 1 1 calc R . .
C9 C 0.6333(9) -0.7190(3) 0.8123(5) 0.059(3) Uani 1 1 d . . .
H9 H 0.5967 -0.7145 0.7706 0.071 Uiso 1 1 calc R . .
C10 C 0.6240(8) -0.6943(3) 0.8608(4) 0.041(2) Uani 1 1 d . . .
C11 C 0.5655(7) -0.6592(3) 0.8503(4) 0.044(2) Uani 1 1 d . . .
H11 H 0.5392 -0.6511 0.8084 0.053 Uiso 1 1 calc R . .
N12 N 0.5505(6) -0.6398(2) 0.8978(3) 0.0415(18) Uani 1 1 d . . .
C13 C 0.4933(8) -0.6039(3) 0.8886(5) 0.051(3) Uani 1 1 d . . .
H13A H 0.5051 -0.5939 0.8466 0.061 Uiso 1 1 calc R . .
H13B H 0.4110 -0.6074 0.8885 0.061 Uiso 1 1 calc R . .
C14 C 0.5349(8) -0.5773(3) 0.9380(5) 0.051(3) Uani 1 1 d . . .
H14A H 0.5357 -0.5888 0.9803 0.061 Uiso 1 1 calc R . .
H14B H 0.4828 -0.5562 0.9356 0.061 Uiso 1 1 calc R . .
N15 N 0.6493(6) -0.5645(2) 0.9312(4) 0.0437(19) Uani 1 1 d . . .
C16 C 0.6672(9) -0.5301(2) 0.9368(4) 0.049(2) Uani 1 1 d . . .
H16 H 0.6086 -0.5139 0.9452 0.059 Uiso 1 1 calc R . .
C17 C 0.7780(9) -0.5162(2) 0.9301(4) 0.048(2) Uani 1 1 d . . .
C18 C 0.8074(11) -0.4789(3) 0.9326(5) 0.061(3) Uani 1 1 d . . .
H18 H 0.7521 -0.4611 0.9393 0.073 Uiso 1 1 calc R . .
C19 C 0.9134(12) -0.4680(3) 0.9257(5) 0.071(4) Uani 1 1 d . . .
H19 H 0.9321 -0.4427 0.9276 0.085 Uiso 1 1 calc R . .
C20 C 0.9952(10) -0.4937(3) 0.9156(5) 0.060(3) Uani 1 1 d . . .
C21 C 1.1088(13) -0.4851(4) 0.9071(6) 0.083(4) Uani 1 1 d . . .
H21 H 1.1328 -0.4603 0.9099 0.099 Uiso 1 1 calc R . .
C22 C 1.1822(12) -0.5108(4) 0.8955(6) 0.080(4) Uani 1 1 d . . .
H22 H 1.2566 -0.5040 0.8890 0.096 Uiso 1 1 calc R . .
C23 C 1.1517(9) -0.5476(3) 0.8929(5) 0.062(3) Uani 1 1 d . . .
H23 H 1.2048 -0.5658 0.8847 0.075 Uiso 1 1 calc R . .
C24 C 1.0427(8) -0.5574(3) 0.9025(4) 0.054(3) Uani 1 1 d . . .
H24 H 1.0219 -0.5825 0.9019 0.065 Uiso 1 1 calc R . .
C25 C 0.9635(9) -0.5308(3) 0.9128(4) 0.049(2) Uani 1 1 d . . .
N26 N 0.8543(7) -0.5416(2) 0.9202(3) 0.0425(18) Uani 1 1 d . . .
N27 N 0.5189(6) -0.69168(17) 1.0400(3) 0.0332(16) Uani 1 1 d . . .
C28 C 0.4429(7) -0.7198(2) 1.0270(4) 0.035(2) Uani 1 1 d . . .
C29 C 0.4071(7) -0.7297(2) 0.9630(4) 0.036(2) Uani 1 1 d . . .
H29 H 0.4339 -0.7163 0.9297 0.043 Uiso 1 1 calc R . .
C30 C 0.3357(7) -0.7577(2) 0.9488(4) 0.039(2) Uani 1 1 d . . .
H30 H 0.3113 -0.7637 0.9056 0.047 Uiso 1 1 calc R . .
C31 C 0.2962(8) -0.7785(2) 0.9977(4) 0.044(2) Uani 1 1 d . . .
H31 H 0.2480 -0.7990 0.9871 0.052 Uiso 1 1 calc R . .
C32 C 0.3266(7) -0.7695(2) 1.0593(4) 0.043(2) Uani 1 1 d . . .
H32 H 0.2977 -0.7832 1.0916 0.051 Uiso 1 1 calc R . .
C33 C 0.4024(7) -0.7394(2) 1.0766(4) 0.0335(19) Uani 1 1 d . . .
C34 C 0.4380(8) -0.7295(2) 1.1391(4) 0.044(2) Uani 1 1 d . . .
H34 H 0.4100 -0.7419 1.1730 0.053 Uiso 1 1 calc R . .
C35 C 0.5145(7) -0.7015(2) 1.1510(4) 0.040(2) Uani 1 1 d . . .
H35 H 0.5397 -0.6940 1.1934 0.048 Uiso 1 1 calc R . .
C36 C 0.5549(7) -0.6839(2) 1.1001(4) 0.037(2) Uani 1 1 d . . .
C37 C 0.6418(7) -0.6555(2) 1.1102(4) 0.038(2) Uani 1 1 d . . .
H37 H 0.6647 -0.6461 1.1516 0.046 Uiso 1 1 calc R . .
N38 N 0.6868(6) -0.64355(17) 1.0625(3) 0.0357(17) Uani 1 1 d . . .
C39 C 0.7791(8) -0.6177(2) 1.0735(4) 0.044(2) Uani 1 1 d . . .
H39A H 0.7982 -0.6133 1.1197 0.053 Uiso 1 1 calc R . .
H39B H 0.7555 -0.5941 1.0530 0.053 Uiso 1 1 calc R . .
C40 C 0.8828(7) -0.6320(2) 1.0468(4) 0.042(2) Uani 1 1 d . . .
H40A H 0.9491 -0.6167 1.0626 0.051 Uiso 1 1 calc R . .
H40B H 0.8987 -0.6574 1.0618 0.051 Uiso 1 1 calc R . .
N41 N 0.8655(6) -0.6314(2) 0.9788(4) 0.0412(18) Uani 1 1 d . . .
C42 C 0.9019(7) -0.6582(3) 0.9479(5) 0.045(2) Uani 1 1 d . . .
H42 H 0.9407 -0.6781 0.9698 0.054 Uiso 1 1 calc R . .
C43 C 0.8824(7) -0.6575(3) 0.8777(5) 0.043(2) Uani 1 1 d . . .
C44 C 0.9259(8) -0.6850(3) 0.8417(6) 0.059(3) Uani 1 1 d . . .
H44 H 0.9689 -0.7048 0.8615 0.071 Uiso 1 1 calc R . .
C45 C 0.9039(9) -0.6823(3) 0.7766(5) 0.064(3) Uani 1 1 d . . .
H45 H 0.9304 -0.7007 0.7505 0.076 Uiso 1 1 calc R . .
C46 C 0.8418(8) -0.6522(3) 0.7487(5) 0.052(3) Uani 1 1 d . . .
C47 C 0.8171(11) -0.6469(4) 0.6821(6) 0.074(3) Uani 1 1 d . . .
H47 H 0.8429 -0.6643 0.6540 0.089 Uiso 1 1 calc R . .
C48 C 0.7574(11) -0.6176(3) 0.6580(5) 0.073(3) Uani 1 1 d . . .
H48 H 0.7426 -0.6145 0.6133 0.087 Uiso 1 1 calc R . .
C49 C 0.7171(9) -0.5917(3) 0.6982(5) 0.057(3) Uani 1 1 d . . .
H49 H 0.6747 -0.5714 0.6802 0.069 Uiso 1 1 calc R . .
C50 C 0.7375(8) -0.5952(2) 0.7622(4) 0.045(2) Uani 1 1 d . . .
H50 H 0.7087 -0.5777 0.7890 0.054 Uiso 1 1 calc R . .
C51 C 0.8037(7) -0.6258(2) 0.7892(4) 0.040(2) Uani 1 1 d . . .
N52 N 0.8242(6) -0.62850(18) 0.8532(3) 0.0384(17) Uani 1 1 d . . .
Cu1' Cu 0.64341(10) -0.38191(3) 0.60214(5) 0.0439(3) Uani 1 1 d . . .
Cu2' Cu 0.77472(10) -0.37330(3) 0.76808(5) 0.0441(3) Uani 1 1 d . . .
N1' N 0.6701(7) -0.4368(2) 0.5993(3) 0.047(2) Uani 1 1 d . . .
C2' C 0.5935(9) -0.4645(2) 0.5910(4) 0.044(2) Uani 1 1 d . . .
C3' C 0.4781(9) -0.4565(3) 0.5938(4) 0.049(3) Uani 1 1 d . . .
H3' H 0.4558 -0.4320 0.6004 0.059 Uiso 1 1 calc R . .
C4' C 0.3989(11) -0.4835(3) 0.5870(5) 0.062(3) Uani 1 1 d . . .
H4' H 0.3219 -0.4780 0.5896 0.075 Uiso 1 1 calc R . .
C5' C 0.4324(13) -0.5206(3) 0.5757(5) 0.070(3) Uani 1 1 d . . .
H5' H 0.3773 -0.5395 0.5715 0.084 Uiso 1 1 calc R . .
C6' C 0.5404(13) -0.5285(3) 0.5710(5) 0.071(4) Uani 1 1 d . . .
H6' H 0.5605 -0.5528 0.5615 0.085 Uiso 1 1 calc R . .
C7' C 0.6254(11) -0.5013(3) 0.5801(4) 0.061(3) Uani 1 1 d . . .
C8' C 0.7416(12) -0.5080(3) 0.5768(5) 0.069(4) Uani 1 1 d . . .
H8' H 0.7663 -0.5320 0.5679 0.082 Uiso 1 1 calc R . .
C9' C 0.8174(11) -0.4802(3) 0.5862(5) 0.065(3) Uani 1 1 d . . .
H9' H 0.8955 -0.4849 0.5855 0.078 Uiso 1 1 calc R . .
C10' C 0.7803(9) -0.4446(3) 0.5972(4) 0.053(3) Uani 1 1 d . . .
C11' C 0.8561(10) -0.4138(3) 0.6092(4) 0.054(3) Uani 1 1 d . . .
H11' H 0.9356 -0.4173 0.6129 0.064 Uiso 1 1 calc R . .
N12' N 0.8161(7) -0.3818(2) 0.6148(3) 0.048(2) Uani 1 1 d . . .
C13' C 0.8904(8) -0.3502(3) 0.6266(5) 0.053(3) Uani 1 1 d . . .
H13C H 0.9106 -0.3411 0.5858 0.064 Uiso 1 1 calc R . .
H13D H 0.9611 -0.3578 0.6533 0.064 Uiso 1 1 calc R . .
C14' C 0.8359(9) -0.3201(3) 0.6592(5) 0.057(3) Uani 1 1 d . . .
H14C H 0.8791 -0.2972 0.6557 0.069 Uiso 1 1 calc R . .
H14D H 0.7583 -0.3162 0.6372 0.069 Uiso 1 1 calc R . .
N15' N 0.8303(6) -0.3278(2) 0.7269(4) 0.046(2) Uani 1 1 d . . .
C16' C 0.8605(8) -0.3024(3) 0.7670(5) 0.048(2) Uani 1 1 d . . .
H16' H 0.8881 -0.2798 0.7534 0.057 Uiso 1 1 calc R . .
C17' C 0.8520(8) -0.3088(2) 0.8339(5) 0.045(2) Uani 1 1 d . . .
C18' C 0.8881(9) -0.2821(3) 0.8797(6) 0.060(3) Uani 1 1 d . . .
H18' H 0.9186 -0.2596 0.8670 0.072 Uiso 1 1 calc R . .
C19' C 0.8799(8) -0.2880(3) 0.9406(6) 0.057(3) Uani 1 1 d . . .
H19' H 0.9080 -0.2705 0.9719 0.069 Uiso 1 1 calc R . .
C20' C 0.8284(8) -0.3208(3) 0.9582(5) 0.046(2) Uani 1 1 d . . .
C21' C 0.8123(8) -0.3284(3) 1.0213(5) 0.055(3) Uani 1 1 d . . .
H21' H 0.8375 -0.3114 1.0539 0.066 Uiso 1 1 calc R . .
C22' C 0.7618(9) -0.3594(3) 1.0357(5) 0.064(3) Uani 1 1 d . . .
H22' H 0.7515 -0.3643 1.0784 0.077 Uiso 1 1 calc R . .
C23' C 0.7239(8) -0.3845(3) 0.9878(5) 0.054(3) Uani 1 1 d . . .
H23' H 0.6858 -0.4061 0.9983 0.064 Uiso 1 1 calc R . .
C24' C 0.7405(7) -0.3787(3) 0.9266(5) 0.044(2) Uani 1 1 d . . .
H24' H 0.7163 -0.3965 0.8951 0.053 Uiso 1 1 calc R . .
C25' C 0.7935(7) -0.3465(2) 0.9098(4) 0.038(2) Uani 1 1 d . . .
N26' N 0.8066(6) -0.34029(19) 0.8479(4) 0.0426(18) Uani 1 1 d . . .
N27' N 0.5557(6) -0.35899(19) 0.5204(3) 0.0381(17) Uani 1 1 d . . .
C28' C 0.5726(9) -0.3615(2) 0.4572(4) 0.046(2) Uani 1 1 d . . .
C29' C 0.6612(9) -0.3837(2) 0.4427(4) 0.049(2) Uani 1 1 d . . .
H29' H 0.7081 -0.3966 0.4749 0.059 Uiso 1 1 calc R . .
C30' C 0.6784(9) -0.3861(3) 0.3785(5) 0.059(3) Uani 1 1 d . . .
H30' H 0.7362 -0.4016 0.3671 0.071 Uiso 1 1 calc R . .
C31' C 0.6125(11) -0.3663(3) 0.3317(5) 0.063(3) Uani 1 1 d . . .
H31' H 0.6265 -0.3684 0.2889 0.076 Uiso 1 1 calc R . .
C32' C 0.5291(10) -0.3442(3) 0.3458(5) 0.066(3) Uani 1 1 d . . .
H32' H 0.4860 -0.3304 0.3132 0.079 Uiso 1 1 calc R . .
C33' C 0.5052(9) -0.3415(3) 0.4095(4) 0.052(3) Uani 1 1 d . . .
C34' C 0.4203(10) -0.3188(3) 0.4270(5) 0.068(3) Uani 1 1 d . . .
H34' H 0.3745 -0.3049 0.3957 0.081 Uiso 1 1 calc R . .
C35' C 0.4037(8) -0.3168(3) 0.4879(5) 0.054(3) Uani 1 1 d . . .
H35' H 0.3457 -0.3017 0.5002 0.065 Uiso 1 1 calc R . .
C36' C 0.4749(8) -0.3379(3) 0.5347(4) 0.045(2) Uani 1 1 d . . .
C37' C 0.4592(8) -0.3357(3) 0.5999(4) 0.049(2) Uani 1 1 d . . .
H37' H 0.3991 -0.3216 0.6125 0.058 Uiso 1 1 calc R . .
N38' N 0.5277(7) -0.3532(2) 0.6418(3) 0.048(2) Uani 1 1 d . . .
C39' C 0.5118(8) -0.3482(3) 0.7085(4) 0.050(3) Uani 1 1 d . . .
H39C H 0.4390 -0.3355 0.7105 0.060 Uiso 1 1 calc R . .
H39D H 0.5731 -0.3325 0.7297 0.060 Uiso 1 1 calc R . .
C40' C 0.5120(8) -0.3839(3) 0.7431(5) 0.055(3) Uani 1 1 d . . .
H40C H 0.4877 -0.3799 0.7854 0.066 Uiso 1 1 calc R . .
H40D H 0.4578 -0.4009 0.7190 0.066 Uiso 1 1 calc R . .
N41' N 0.6252(7) -0.3998(2) 0.7507(3) 0.0424(19) Uani 1 1 d . . .
C42' C 0.6360(8) -0.4340(3) 0.7497(4) 0.047(2) Uani 1 1 d . . .
H42' H 0.5712 -0.4494 0.7452 0.056 Uiso 1 1 calc R . .
C43' C 0.7504(8) -0.4500(3) 0.7556(4) 0.042(2) Uani 1 1 d . . .
C44' C 0.7689(9) -0.4877(3) 0.7495(4) 0.050(3) Uani 1 1 d . . .
H44' H 0.7081 -0.5047 0.7480 0.059 Uiso 1 1 calc R . .
C45' C 0.8770(10) -0.4995(3) 0.7459(4) 0.054(3) Uani 1 1 d . . .
H45' H 0.8911 -0.5249 0.7413 0.065 Uiso 1 1 calc R . .
C46' C 0.9662(9) -0.4749(3) 0.7489(4) 0.054(3) Uani 1 1 d . . .
C47' C 1.0780(10) -0.4841(3) 0.7395(6) 0.073(4) Uani 1 1 d . . .
H47' H 1.0958 -0.5089 0.7318 0.087 Uiso 1 1 calc R . .
C48' C 1.1601(11) -0.4584(4) 0.7414(6) 0.079(4) Uani 1 1 d . . .
H48' H 1.2346 -0.4653 0.7353 0.095 Uiso 1 1 calc R . .
C49' C 1.1358(9) -0.4216(3) 0.7524(5) 0.065(3) Uani 1 1 d . . .
H49' H 1.1937 -0.4037 0.7532 0.078 Uiso 1 1 calc R . .
C50' C 1.0303(8) -0.4115(3) 0.7619(5) 0.052(3) Uani 1 1 d . . .
H50' H 1.0155 -0.3866 0.7707 0.063 Uiso 1 1 calc R . .
C51' C 0.9415(9) -0.4374(3) 0.7590(4) 0.046(2) Uani 1 1 d . . .
N52' N 0.8347(6) -0.4252(2) 0.7622(3) 0.0393(18) Uani 1 1 d . . .
Cl55 Cl 0.7242(2) -0.21434(7) 0.71849(12) 0.0561(7) Uani 1 1 d . . .
O56 O 0.8196(6) -0.22014(18) 0.6863(3) 0.0598(19) Uani 1 1 d . . .
O57 O 0.7591(7) -0.2098(2) 0.7850(3) 0.079(2) Uani 1 1 d . . .
O58 O 0.6505(6) -0.2463(2) 0.7091(4) 0.082(3) Uani 1 1 d . . .
O59 O 0.6664(8) -0.1825(3) 0.6936(4) 0.100(3) Uani 1 1 d . . .
Cl60 Cl 0.4587(2) -0.45211(7) 0.87933(11) 0.0460(6) Uani 1 1 d . . .
O61 O 0.4329(7) -0.4700(2) 0.9336(4) 0.082(2) Uiso 1 1 d . . .
O62 O 0.5675(13) -0.4659(5) 0.8605(7) 0.057(4) Uiso 0.50 1 d P . .
O62A O 0.501(3) -0.4805(9) 0.8370(15) 0.182(11) Uiso 0.50 1 d P . .
O63 O 0.5074(11) -0.4157(4) 0.8987(6) 0.055(3) Uiso 0.50 1 d P . .
O63A O 0.572(2) -0.4432(8) 0.8868(13) 0.138(9) Uiso 0.50 1 d P . .
O64 O 0.3700(12) -0.4369(4) 0.8365(7) 0.066(4) Uiso 0.50 1 d P . .
O64A O 0.402(3) -0.4704(8) 0.8256(13) 0.156(9) Uiso 0.50 1 d P . .
Cl65 Cl 1.1604(3) -0.29958(9) 0.78744(16) 0.0812(9) Uani 1 1 d . . .
O66 O 1.2285(11) -0.2743(3) 0.8302(5) 0.059(4) Uiso 0.620(18) 1 d P . .
O66A O 1.1535(10) -0.2617(3) 0.8175(5) 0.013(4) Uiso 0.380(18) 1 d P . .
O67 O 1.0906(6) -0.2778(2) 0.7442(3) 0.066(2) Uiso 1 1 d . . .
O68 O 1.0924(8) -0.3236(3) 0.8224(4) 0.093(3) Uiso 1 1 d . . .
O69 O 1.2305(19) -0.3369(7) 0.7383(11) 0.114(8) Uiso 0.50 1 d P . .
O69A O 1.2379(9) -0.3202(3) 0.7566(5) 0.025(2) Uiso 0.50 1 d P . .
Cl70 Cl 1.1768(3) -0.40406(9) 0.55314(17) 0.0812(10) Uani 1 1 d . . .
O71 O 1.1340(9) -0.4391(3) 0.5693(5) 0.112(3) Uani 1 1 d . . .
O72 O 1.2384(11) -0.4063(3) 0.5032(5) 0.134(4) Uani 1 1 d . . .
O73 O 1.0821(10) -0.3805(3) 0.5405(8) 0.157(6) Uani 1 1 d . . .
O74 O 1.2493(12) -0.3904(4) 0.6059(7) 0.172(6) Uani 1 1 d . . .
C75 C 0.9222(13) -0.0413(4) 0.9294(7) 0.103(5) Uiso 1 1 d . . .
C76 C 0.9706(14) -0.0595(5) 0.8838(8) 0.116(5) Uiso 1 1 d . . .
O77 O 0.8914(17) -0.0727(6) 0.8222(10) 0.110(6) Uiso 0.50 1 d P . .
C78 C 0.930(3) -0.0957(10) 0.7750(17) 0.118(11) Uiso 0.50 1 d P . .
C79 C 0.8638(13) -0.1122(4) 0.7358(7) 0.089(4) Uiso 1 1 d . . .
C80 C 0.7633(18) -0.1168(6) 0.6944(10) 0.140(7) Uiso 1 1 d . . .
O80 O 0.5248(8) -0.5333(2) 0.7764(4) 0.091(3) Uani 1 1 d . . .
C81 C 0.4155(13) -0.5396(4) 0.7440(7) 0.107(5) Uani 1 1 d . . .
H81A H 0.3655 -0.5478 0.7742 0.160 Uiso 1 1 calc R . .
H81B H 0.4191 -0.5584 0.7115 0.160 Uiso 1 1 calc R . .
H81C H 0.3858 -0.5168 0.7237 0.160 Uiso 1 1 calc R . .
O82 O 0.9609(10) -0.1923(3) 0.8576(7) 0.144(4) Uani 1 1 d . . .
C83 C 0.9306(12) -0.1656(4) 0.9048(7) 0.095(4) Uani 1 1 d . . .
H83A H 0.9184 -0.1785 0.9437 0.142 Uiso 1 1 calc R . .
H83B H 0.8612 -0.1527 0.8875 0.142 Uiso 1 1 calc R . .
H83C H 0.9922 -0.1479 0.9144 0.142 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N38 Cu1 N12 133.1(3) . . ?
N38 Cu1 N1 128.6(3) . . ?
N12 Cu1 N1 81.2(3) . . ?
N38 Cu1 N27 82.2(3) . . ?
N12 Cu1 N27 127.2(3) . . ?
N1 Cu1 N27 107.7(3) . . ?
N15 Cu2 N41 128.1(3) . . ?
N15 Cu2 N52 132.9(3) . . ?
N41 Cu2 N52 82.1(3) . . ?
N15 Cu2 N26 81.2(3) . . ?
N41 Cu2 N26 119.5(3) . . ?
N52 Cu2 N26 117.7(3) . . ?
C10 N1 C2 119.8(8) . . ?
C10 N1 Cu1 111.0(6) . . ?
C2 N1 Cu1 128.5(6) . . ?
N1 C2 C3 119.7(8) . . ?
N1 C2 C7 120.2(9) . . ?
C3 C2 C7 120.1(9) . . ?
C4 C3 C2 121.7(10) . . ?
C3 C4 C5 116.8(11) . . ?
C6 C5 C4 120.7(11) . . ?
C5 C6 C7 123.1(11) . . ?
C6 C7 C8 125.0(11) . . ?
C6 C7 C2 117.4(11) . . ?
C8 C7 C2 117.5(9) . . ?
C9 C8 C7 120.4(10) . . ?
C8 C9 C10 119.1(11) . . ?
N1 C10 C9 122.9(10) . . ?
N1 C10 C11 114.2(8) . . ?
C9 C10 C11 122.9(9) . . ?
N12 C11 C10 119.0(8) . . ?
C11 N12 C13 120.2(8) . . ?
C11 N12 Cu1 113.0(7) . . ?
C13 N12 Cu1 126.8(6) . . ?
C14 C13 N12 112.7(8) . . ?
C13 C14 N15 111.8(8) . . ?
C16 N15 C14 116.9(8) . . ?
C16 N15 Cu2 113.4(6) . . ?
C14 N15 Cu2 129.6(6) . . ?
N15 C16 C17 118.8(9) . . ?
N26 C17 C18 120.5(10) . . ?
N26 C17 C16 115.1(8) . . ?
C18 C17 C16 124.4(10) . . ?
C19 C18 C17 120.9(11) . . ?
C18 C19 C20 120.2(10) . . ?
C19 C20 C25 117.9(10) . . ?
C19 C20 C21 124.6(11) . . ?
C25 C20 C21 117.5(12) . . ?
C22 C21 C20 121.8(12) . . ?
C21 C22 C23 121.1(12) . . ?
C24 C23 C22 119.0(12) . . ?
C23 C24 C25 120.9(10) . . ?
N26 C25 C24 119.1(9) . . ?
N26 C25 C20 121.3(10) . . ?
C24 C25 C20 119.6(10) . . ?
C17 N26 C25 119.3(8) . . ?
C17 N26 Cu2 111.3(6) . . ?
C25 N26 Cu2 129.4(6) . . ?
C36 N27 C28 118.3(7) . . ?
C36 N27 Cu1 110.9(5) . . ?
C28 N27 Cu1 130.1(5) . . ?
N27 C28 C33 120.8(7) . . ?
N27 C28 C29 119.3(7) . . ?
C33 C28 C29 119.9(7) . . ?
C30 C29 C28 120.7(8) . . ?
C29 C30 C31 120.6(8) . . ?
C32 C31 C30 120.4(8) . . ?
C31 C32 C33 120.7(8) . . ?
C34 C33 C28 119.4(8) . . ?
C34 C33 C32 123.0(8) . . ?
C28 C33 C32 117.6(8) . . ?
C35 C34 C33 118.8(8) . . ?
C34 C35 C36 119.3(8) . . ?
N27 C36 C35 123.3(8) . . ?
N27 C36 C37 115.2(7) . . ?
C35 C36 C37 121.5(8) . . ?
N38 C37 C36 119.3(8) . . ?
C37 N38 C39 119.0(7) . . ?
C37 N38 Cu1 112.0(6) . . ?
C39 N38 Cu1 128.9(6) . . ?
N38 C39 C40 110.8(7) . . ?
N41 C40 C39 110.9(7) . . ?
C42 N41 C40 119.4(8) . . ?
C42 N41 Cu2 112.1(6) . . ?
C40 N41 Cu2 128.5(6) . . ?
N41 C42 C43 118.9(8) . . ?
N52 C43 C44 124.6(9) . . ?
N52 C43 C42 114.3(8) . . ?
C44 C43 C42 121.1(9) . . ?
C45 C44 C43 117.4(10) . . ?
C44 C45 C46 119.8(10) . . ?
C51 C46 C45 118.1(9) . . ?
C51 C46 C47 118.3(10) . . ?
C45 C46 C47 123.5(10) . . ?
C48 C47 C46 121.0(11) . . ?
C47 C48 C49 120.8(11) . . ?
C50 C49 C48 121.2(10) . . ?
C49 C50 C51 119.1(9) . . ?
N52 C51 C46 122.4(8) . . ?
N52 C51 C50 118.0(8) . . ?
C46 C51 C50 119.6(9) . . ?
C43 N52 C51 117.6(8) . . ?
C43 N52 Cu2 112.6(6) . . ?
C51 N52 Cu2 129.6(6) . . ?
N38' Cu1' N1' 130.3(3) . . ?
N38' Cu1' N12' 133.1(3) . . ?
N1' Cu1' N12' 81.1(3) . . ?
N38' Cu1' N27' 81.0(3) . . ?
N1' Cu1' N27' 115.8(3) . . ?
N12' Cu1' N27' 119.7(3) . . ?
N41' Cu2' N15' 130.2(3) . . ?
N41' Cu2' N52' 81.5(3) . . ?
N15' Cu2' N52' 126.8(3) . . ?
N41' Cu2' N26' 119.2(3) . . ?
N15' Cu2' N26' 80.9(3) . . ?
N52' Cu2' N26' 124.3(3) . . ?
C10' N1' C2' 118.7(8) . . ?
C10' N1' Cu1' 111.4(7) . . ?
C2' N1' Cu1' 129.2(7) . . ?
N1' C2' C3' 118.8(8) . . ?
N1' C2' C7' 122.2(10) . . ?
C3' C2' C7' 118.9(10) . . ?
C4' C3' C2' 120.7(10) . . ?
C3' C4' C5' 119.7(12) . . ?
C6' C5' C4' 120.4(11) . . ?
C5' C6' C7' 121.3(11) . . ?
C6' C7' C8' 124.0(11) . . ?
C6' C7' C2' 118.9(11) . . ?
C8' C7' C2' 117.1(11) . . ?
C9' C8' C7' 120.0(10) . . ?
C8' C9' C10' 120.0(11) . . ?
N1' C10' C9' 121.9(11) . . ?
N1' C10' C11' 114.8(9) . . ?
C9' C10' C11' 123.3(11) . . ?
N12' C11' C10' 119.8(10) . . ?
C11' N12' C13' 121.0(9) . . ?
C11' N12' Cu1' 111.8(8) . . ?
C13' N12' Cu1' 127.2(6) . . ?
N12' C13' C14' 111.8(8) . . ?
N15' C14' C13' 113.0(8) . . ?
C16' N15' C14' 117.8(8) . . ?
C16' N15' Cu2' 112.7(6) . . ?
C14' N15' Cu2' 129.4(7) . . ?
N15' C16' C17' 119.0(9) . . ?
N26' C17' C18' 123.0(9) . . ?
N26' C17' C16' 116.3(9) . . ?
C18' C17' C16' 120.7(9) . . ?
C19' C18' C17' 120.3(10) . . ?
C18' C19' C20' 119.1(10) . . ?
C21' C20' C25' 119.8(9) . . ?
C21' C20' C19' 122.5(10) . . ?
C25' C20' C19' 117.7(9) . . ?
C22' C21' C20' 120.6(10) . . ?
C21' C22' C23' 120.1(10) . . ?
C24' C23' C22' 121.2(10) . . ?
C23' C24' C25' 120.2(9) . . ?
N26' C25' C24' 119.8(8) . . ?
N26' C25' C20' 122.1(8) . . ?
C24' C25' C20' 118.1(9) . . ?
C17' N26' C25' 117.7(8) . . ?
C17' N26' Cu2' 110.9(6) . . ?
C25' N26' Cu2' 131.3(6) . . ?
C36' N27' C28' 118.3(8) . . ?
C36' N27' Cu1' 110.4(6) . . ?
C28' N27' Cu1' 131.3(6) . . ?
N27' C28' C29' 117.7(9) . . ?
N27' C28' C33' 121.3(9) . . ?
C29' C28' C33' 121.0(9) . . ?
C28' C29' C30' 117.5(10) . . ?
C31' C30' C29' 121.3(10) . . ?
C32' C31' C30' 121.3(10) . . ?
C31' C32' C33' 120.1(11) . . ?
C34' C33' C28' 118.6(9) . . ?
C34' C33' C32' 122.6(10) . . ?
C28' C33' C32' 118.7(10) . . ?
C35' C34' C33' 119.8(10) . . ?
C34' C35' C36' 119.2(10) . . ?
N27' C36' C37' 117.3(8) . . ?
N27' C36' C35' 122.8(9) . . ?
C37' C36' C35' 119.9(9) . . ?
N38' C37' C36' 119.2(8) . . ?
C37' N38' C39' 116.8(8) . . ?
C37' N38' Cu1' 112.0(6) . . ?
C39' N38' Cu1' 131.1(6) . . ?
N38' C39' C40' 111.9(8) . . ?
N41' C40' C39' 110.0(8) . . ?
C42' N41' C40' 119.3(9) . . ?
C42' N41' Cu2' 112.9(7) . . ?
C40' N41' Cu2' 127.7(7) . . ?
N41' C42' C43' 119.3(9) . . ?
N52' C43' C44' 123.0(9) . . ?
N52' C43' C42' 114.4(8) . . ?
C44' C43' C42' 122.4(9) . . ?
C45' C44' C43' 118.3(9) . . ?
C44' C45' C46' 120.9(9) . . ?
C45' C46' C47' 124.6(10) . . ?
C45' C46' C51' 117.2(10) . . ?
C47' C46' C51' 118.1(10) . . ?
C48' C47' C46' 121.3(11) . . ?
C47' C48' C49' 120.4(11) . . ?
C50' C49' C48' 120.3(11) . . ?
C49' C50' C51' 121.0(10) . . ?
N52' C51' C50' 118.5(9) . . ?
N52' C51' C46' 122.6(9) . . ?
C50' C51' C46' 118.8(9) . . ?
C43' N52' C51' 117.7(8) . . ?
C43' N52' Cu2' 111.7(6) . . ?
C51' N52' Cu2' 130.4(6) . . ?
O59 Cl55 O56 108.8(5) . . ?
O59 Cl55 O57 109.7(5) . . ?
O56 Cl55 O57 110.3(5) . . ?
O59 Cl55 O58 110.6(6) . . ?
O56 Cl55 O58 108.7(4) . . ?
O57 Cl55 O58 108.6(5) . . ?
O63A Cl60 O61 109.7(12) . . ?
O63A Cl60 O64 128.2(13) . . ?
O61 Cl60 O64 119.1(7) . . ?
O63A Cl60 O64A 123.9(16) . . ?
O61 Cl60 O64A 108.3(12) . . ?
O61 Cl60 O63 108.1(6) . . ?
O64 Cl60 O63 93.4(8) . . ?
O61 Cl60 O62 111.1(7) . . ?
O64 Cl60 O62 124.1(8) . . ?
O63 Cl60 O62 93.1(8) . . ?
O67 Cl65 O69A 111.4(6) . . ?
O67 Cl65 O68 110.7(5) . . ?
O69A Cl65 O68 110.8(6) . . ?
O67 Cl65 O66 106.3(6) . . ?
O69A Cl65 O66 106.3(7) . . ?
O68 Cl65 O66 111.3(6) . . ?
O67 Cl65 O69 107.6(8) . . ?
O68 Cl65 O69 99.0(8) . . ?
O66 Cl65 O69 121.8(9) . . ?
O72 Cl70 O74 107.5(9) . . ?
O72 Cl70 O73 112.7(8) . . ?
O74 Cl70 O73 109.0(10) . . ?
O72 Cl70 O71 112.1(7) . . ?
O74 Cl70 O71 108.9(8) . . ?
O73 Cl70 O71 106.6(6) . . ?
C75 C76 O77 118.2(16) . . ?
C78 O77 C76 123(2) . . ?
C79 C78 O77 122(3) . . ?
C78 C79 C80 155(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N38 1.992(7) . ?
Cu1 N12 1.998(7) . ?
Cu1 N1 2.045(7) . ?
Cu1 N27 2.054(7) . ?
Cu2 N15 1.988(7) . ?
Cu2 N41 2.015(7) . ?
Cu2 N52 2.022(7) . ?
Cu2 N26 2.042(7) . ?
N1 C10 1.332(11) . ?
N1 C2 1.353(11) . ?
C2 C3 1.412(13) . ?
C2 C7 1.435(13) . ?
C3 C4 1.380(14) . ?
C4 C5 1.471(17) . ?
C5 C6 1.347(17) . ?
C6 C7 1.388(15) . ?
C7 C8 1.407(15) . ?
C8 C9 1.352(15) . ?
C9 C10 1.386(13) . ?
C10 C11 1.462(13) . ?
C11 N12 1.267(11) . ?
N12 C13 1.478(11) . ?
C13 C14 1.467(14) . ?
C14 N15 1.468(12) . ?
N15 C16 1.278(11) . ?
C16 C17 1.440(14) . ?
C17 N26 1.337(12) . ?
C17 C18 1.407(13) . ?
C18 C19 1.352(16) . ?
C19 C20 1.391(16) . ?
C20 C25 1.406(13) . ?
C20 C21 1.427(17) . ?
C21 C22 1.330(18) . ?
C22 C23 1.393(16) . ?
C23 C24 1.389(13) . ?
C24 C25 1.391(14) . ?
C25 N26 1.390(12) . ?
N27 C36 1.323(10) . ?
N27 C28 1.374(10) . ?
C28 C33 1.412(11) . ?
C28 C29 1.416(11) . ?
C29 C30 1.341(11) . ?
C30 C31 1.418(12) . ?
C31 C32 1.351(12) . ?
C32 C33 1.439(12) . ?
C33 C34 1.388(12) . ?
C34 C35 1.374(12) . ?
C35 C36 1.396(12) . ?
C36 C37 1.462(12) . ?
C37 N38 1.286(10) . ?
N38 C39 1.446(11) . ?
C39 C40 1.521(13) . ?
C40 N41 1.434(11) . ?
N41 C42 1.286(11) . ?
C42 C43 1.479(13) . ?
C43 N52 1.333(11) . ?
C43 C44 1.405(13) . ?
C44 C45 1.377(15) . ?
C45 C46 1.411(14) . ?
C46 C51 1.407(13) . ?
C46 C47 1.420(15) . ?
C47 C48 1.348(16) . ?
C48 C49 1.402(15) . ?
C49 C50 1.357(13) . ?
C50 C51 1.443(13) . ?
C51 N52 1.353(11) . ?
Cu1' N38' 2.007(7) . ?
Cu1' N1' 2.034(7) . ?
Cu1' N12' 2.041(8) . ?
Cu1' N27' 2.080(7) . ?
Cu2' N41' 2.019(8) . ?
Cu2' N15' 2.031(7) . ?
Cu2' N52' 2.037(8) . ?
Cu2' N26' 2.075(8) . ?
N1' C10' 1.352(12) . ?
N1' C2' 1.359(12) . ?
C2' C3' 1.416(14) . ?
C2' C7' 1.425(13) . ?
C3' C4' 1.361(14) . ?
C4' C5' 1.441(16) . ?
C5' C6' 1.337(17) . ?
C6' C7' 1.414(17) . ?
C7' C8' 1.418(16) . ?
C8' C9' 1.357(17) . ?
C9' C10' 1.404(14) . ?
C10' C11' 1.445(15) . ?
C11' N12' 1.273(12) . ?
N12' C13' 1.457(13) . ?
C13' C14' 1.495(14) . ?
C14' N15' 1.477(12) . ?
N15' C16' 1.277(12) . ?
C16' C17' 1.457(13) . ?
C17' N26' 1.324(11) . ?
C17' C18' 1.404(14) . ?
C18' C19' 1.330(15) . ?
C19' C20' 1.418(14) . ?
C20' C21' 1.408(14) . ?
C20' C25' 1.413(13) . ?
C21' C22' 1.336(15) . ?
C22' C23' 1.401(15) . ?
C23' C24' 1.357(13) . ?
C24' C25' 1.406(12) . ?
C25' N26' 1.364(11) . ?
N27' C36' 1.300(11) . ?
N27' C28' 1.388(11) . ?
C28' C29' 1.399(13) . ?
C28' C33' 1.410(13) . ?
C29' C30' 1.408(12) . ?
C30' C31' 1.386(15) . ?
C31' C32' 1.345(15) . ?
C32' C33' 1.423(14) . ?
C33' C34' 1.398(15) . ?
C34' C35' 1.337(14) . ?
C35' C36' 1.442(13) . ?
C36' C37' 1.426(13) . ?
C37' N38' 1.293(11) . ?
N38' C39' 1.466(11) . ?
C39' C40' 1.496(14) . ?
C40' N41' 1.459(12) . ?
N41' C42' 1.259(11) . ?
C42' C43' 1.474(13) . ?
C43' N52' 1.347(11) . ?
C43' C44' 1.405(13) . ?
C44' C45' 1.371(14) . ?
C45' C46' 1.390(14) . ?
C46' C47' 1.416(15) . ?
C46' C51' 1.421(13) . ?
C47' C48' 1.354(17) . ?
C48' C49' 1.401(16) . ?
C49' C50' 1.354(14) . ?
C50' C51' 1.417(14) . ?
C51' N52' 1.360(11) . ?
Cl55 O59 1.418(8) . ?
Cl55 O56 1.421(7) . ?
Cl55 O57 1.428(7) . ?
Cl55 O58 1.460(8) . ?
Cl60 O63A 1.38(3) . ?
Cl60 O61 1.395(9) . ?
Cl60 O64 1.413(15) . ?
Cl60 O64A 1.41(3) . ?
Cl60 O63 1.487(14) . ?
Cl60 O62 1.496(15) . ?
Cl60 O62A 1.51(3) . ?
Cl65 O67 1.402(8) . ?
Cl65 O69A 1.419(11) . ?
Cl65 O68 1.462(9) . ?
Cl65 O66 1.464(12) . ?
Cl65 O66A 1.533(12) . ?
Cl65 O69 1.97(2) . ?
Cl70 O72 1.371(9) . ?
Cl70 O74 1.411(12) . ?
Cl70 O73 1.417(11) . ?
Cl70 O71 1.437(9) . ?
C75 C76 1.36(2) . ?
C76 O77 1.59(2) . ?
O77 C78 1.43(4) . ?
C78 C79 1.23(4) . ?
C79 C80 1.40(2) . ?
O80 C81 1.410(15) . ?
O82 C83 1.478(17) . ?
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
N12 C13 C14 N15 72.1(10) . . . . ?
N38 C39 C40 N41 71.1(9) . . . . ?
N12' C13' C14' N15' 74.2(11) . . . . ?
N38' C39' C40' N41' 69.3(11) . . . . ?
