#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301772.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_4301772
loop_
_publ_author_name
'Ashis K. Patra'
'Tuhin Bhowmick'
'Sovan Roy'
'Suryanarayanarao Ramakumar'
'Akhil R. Chakravarty'
_publ_contact_author_address
;Department of Inorganic and Physical Chemistry 
Indian Institute of Science
Bangalore 560 012. INDIA
;
_publ_contact_author_email       arc@ipc.iisc.ernet.in
_publ_contact_author_fax         91-080-23600683
_publ_contact_author_name        'Prof. A. R. Chakravarty'
_publ_contact_author_phone       91-080-22932533
_publ_section_title
;
Copper(II) Complexes ofl-Arginine as Netropsin Mimics Showing DNA Cleavage
Activity in Red Light
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2932
_journal_page_last               2943
_journal_paper_doi               10.1021/ic8017425
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C18 H27 Cl2 Cu N6 O4.5'
_chemical_formula_sum            'C18 H27 Cl2 Cu N6 O4.5'
_chemical_formula_weight         533.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.599(9)
_cell_angle_beta                 104.701(9)
_cell_angle_gamma                101.002(9)
_cell_formula_units_Z            4
_cell_length_a                   10.359(6)
_cell_length_b                   12.437(7)
_cell_length_c                   18.888(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2289(2)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega 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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23608
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         17447
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                14046
_reflns_number_total             17447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8017425_si_001.cif
_cod_data_source_block           arc1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4301772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.91993(6) 1.02312(6) 0.53715(4) 0.0330(2) Uani 1 1 d . . .
Cu2 Cu 0.10358(6) 0.16083(5) 0.23240(4) 0.0322(2) Uani 1 1 d . . .
Cu3 Cu 0.46543(6) 1.02947(5) 0.05333(4) 0.03046(19) Uani 1 1 d . . .
Cu4 Cu 0.55699(6) 0.15142(6) 0.71989(4) 0.0319(2) Uani 1 1 d . . .
Cl1 Cl 0.94996(17) 1.13794(15) 0.65759(9) 0.0418(4) Uani 1 1 d . . .
Cl2 Cl 0.07039(17) 0.03960(15) 0.11467(9) 0.0416(4) Uani 1 1 d . . .
Cl3 Cl 0.49990(17) 1.16617(15) 0.17261(9) 0.0386(4) Uani 1 1 d . . .
Cl4 Cl 0.52307(17) 0.01318(14) 0.60159(9) 0.0387(4) Uani 1 1 d . . .
Cl5 Cl 0.74363(19) 0.57113(17) 0.39451(11) 0.0526(5) Uani 1 1 d . . .
Cl6 Cl 0.27906(19) 0.61670(17) 0.38233(11) 0.0530(5) Uani 1 1 d . . .
Cl7 Cl 0.9553(2) 0.39582(19) 0.83756(12) 0.0579(5) Uani 1 1 d . . .
Cl8 Cl 0.0596(2) 0.7899(2) 0.93409(12) 0.0567(5) Uani 1 1 d . . .
N1 N 0.8161(6) 1.1241(5) 0.4768(3) 0.0362(14) Uani 1 1 d . . .
N2 N 1.0743(5) 1.1096(4) 0.5056(3) 0.0302(12) Uani 1 1 d . . .
N3 N 0.7595(6) 0.9024(5) 0.5395(3) 0.0376(13) Uani 1 1 d . . .
H3A H 0.7081 0.9298 0.5652 0.045 Uiso 1 1 calc R . .
H3B H 0.7069 0.8769 0.4932 0.045 Uiso 1 1 calc R . .
N4 N 0.4633(6) 0.7114(6) 0.7180(3) 0.0494(16) Uani 1 1 d . . .
H4 H 0.4678 0.6573 0.7435 0.059 Uiso 1 1 calc R . .
N5 N 0.3204(7) 0.8079(5) 0.6463(4) 0.0507(16) Uani 1 1 d . . .
H5A H 0.2400 0.8206 0.6301 0.061 Uiso 1 1 calc R . .
H5B H 0.3882 0.8444 0.6335 0.061 Uiso 1 1 calc R . .
N6 N 0.2342(6) 0.6772(6) 0.7099(4) 0.0505(16) Uani 1 1 d . . .
H6A H 0.1544 0.6906 0.6933 0.061 Uiso 1 1 calc R . .
H6B H 0.2455 0.6278 0.7389 0.061 Uiso 1 1 calc R . .
N7 N -0.0533(6) 0.0763(5) 0.2648(3) 0.0333(13) Uani 1 1 d . . .
N8 N 0.2060(6) 0.0616(5) 0.2952(3) 0.0318(13) Uani 1 1 d . . .
N9 N 0.2601(5) 0.2729(4) 0.2213(3) 0.0315(11) Uani 1 1 d . . .
H9A H 0.3043 0.3150 0.2649 0.038 Uiso 1 1 calc R . .
H9B H 0.3196 0.2391 0.2060 0.038 Uiso 1 1 calc R . .
N10 N 0.5495(6) 0.4624(5) 0.0615(3) 0.0390(13) Uani 1 1 d . . .
H10A H 0.5371 0.5055 0.0281 0.047 Uiso 1 1 calc R . .
N11 N 0.7742(6) 0.5006(5) 0.0628(4) 0.0446(15) Uani 1 1 d . . .
H11A H 0.7582 0.5472 0.0322 0.053 Uiso 1 1 calc R . .
H11B H 0.8556 0.4898 0.0784 0.053 Uiso 1 1 calc R . .
N12 N 0.7011(6) 0.3741(5) 0.1335(3) 0.0443(14) Uani 1 1 d . . .
H12A H 0.6369 0.3379 0.1492 0.053 Uiso 1 1 calc R . .
H12B H 0.7831 0.3643 0.1486 0.053 Uiso 1 1 calc R . .
N13 N 0.6161(5) 1.1179(4) 0.0200(3) 0.0294(12) Uani 1 1 d . . .
N14 N 0.3543(6) 1.1189(5) -0.0137(3) 0.0324(13) Uani 1 1 d . . .
N15 N 0.3140(6) 0.9233(4) 0.0731(3) 0.0320(13) Uani 1 1 d . . .
H15A H 0.2855 0.9552 0.1091 0.038 Uiso 1 1 calc R . .
H15B H 0.2431 0.9050 0.0321 0.038 Uiso 1 1 calc R . .
N16 N -0.0351(5) 0.7092(5) 0.1994(3) 0.0366(13) Uani 1 1 d . . .
H16 H -0.0758 0.7450 0.1668 0.044 Uiso 1 1 calc R . .
N17 N -0.2337(6) 0.6649(5) 0.2330(3) 0.0427(15) Uani 1 1 d . . .
H17A H -0.2719 0.7016 0.2002 0.051 Uiso 1 1 calc R . .
H17B H -0.2793 0.6321 0.2603 0.051 Uiso 1 1 calc R . .
N18 N -0.0460(6) 0.6004(5) 0.2918(3) 0.0416(14) Uani 1 1 d . . .
H18A H 0.0374 0.5954 0.2970 0.050 Uiso 1 1 calc R . .
H18B H -0.0919 0.5677 0.3191 0.050 Uiso 1 1 calc R . .
N19 N 0.6696(6) 0.0686(5) 0.7911(3) 0.0327(13) Uani 1 1 d . . .
N20 N 0.4065(6) 0.0686(5) 0.7550(3) 0.0323(13) Uani 1 1 d . . .
N21 N 0.7074(6) 0.2554(5) 0.6976(3) 0.0344(13) Uani 1 1 d . . .
H21A H 0.7547 0.3042 0.7379 0.041 Uiso 1 1 calc R . .
H21B H 0.7651 0.2183 0.6834 0.041 Uiso 1 1 calc R . .
N22 N 1.0632(7) 0.4669(6) 0.5746(3) 0.0514(17) Uani 1 1 d . . .
H22 H 1.1004 0.4212 0.6002 0.062 Uiso 1 1 calc R . .
N23 N 1.2600(6) 0.5128(5) 0.5402(3) 0.0471(16) Uani 1 1 d . . .
H23A H 1.2973 0.4721 0.5703 0.057 Uiso 1 1 calc R . .
H23B H 1.3057 0.5482 0.5139 0.057 Uiso 1 1 calc R . .
N24 N 1.0778(6) 0.5834(5) 0.4871(3) 0.0474(15) Uani 1 1 d . . .
H24A H 0.9947 0.5896 0.4819 0.057 Uiso 1 1 calc R . .
H24B H 1.1256 0.6180 0.4614 0.057 Uiso 1 1 calc R . .
O1 O 1.0290(5) 0.9201(4) 0.5732(3) 0.0406(12) Uani 1 1 d . . .
O2 O 1.0238(6) 0.7599(5) 0.6156(4) 0.0637(16) Uani 1 1 d . . .
O3 O -0.0016(5) 0.2686(4) 0.1972(3) 0.0406(12) Uani 1 1 d . . .
O4 O 0.0033(5) 0.4167(5) 0.1422(3) 0.0588(15) Uani 1 1 d . . .
O5 O 0.5770(5) 0.9291(4) 0.0951(3) 0.0369(11) Uani 1 1 d . . .
O6 O 0.5729(5) 0.7707(5) 0.1411(3) 0.0573(14) Uani 1 1 d . . .
O7 O 0.4475(5) 0.2574(4) 0.6806(3) 0.0378(12) Uani 1 1 d . . .
O8 O 0.4535(5) 0.4015(5) 0.6199(3) 0.0557(14) Uani 1 1 d . . .
C1 C 0.6885(7) 1.1343(6) 0.4661(4) 0.0392(17) Uani 1 1 d . . .
H1 H 0.6320 1.0887 0.4878 0.047 Uiso 1 1 calc R . .
C2 C 0.6357(7) 1.2079(6) 0.4251(4) 0.0416(17) Uani 1 1 d . . .
H2 H 0.5456 1.2131 0.4201 0.050 Uiso 1 1 calc R . .
C3 C 0.7148(8) 1.2747(6) 0.3908(4) 0.0447(19) Uani 1 1 d . . .
H3 H 0.6777 1.3237 0.3613 0.054 Uiso 1 1 calc R . .
C4 C 0.8517(7) 1.2689(6) 0.4004(4) 0.0385(16) Uani 1 1 d . . .
C5 C 0.9457(8) 1.3355(6) 0.3693(4) 0.0436(18) Uani 1 1 d . . .
H5 H 0.9151 1.3847 0.3379 0.052 Uiso 1 1 calc R . .
C6 C 1.0780(8) 1.3284(6) 0.3847(4) 0.0418(18) Uani 1 1 d . . .
H6 H 1.1375 1.3738 0.3646 0.050 Uiso 1 1 calc R . .
C7 C 1.1272(7) 1.2532(6) 0.4308(4) 0.0341(15) Uani 1 1 d . . .
C8 C 1.2662(8) 1.2453(6) 0.4525(4) 0.0439(18) Uani 1 1 d . . .
H8 H 1.3317 1.2929 0.4374 0.053 Uiso 1 1 calc R . .
C9 C 1.3035(7) 1.1671(6) 0.4959(4) 0.0406(17) Uani 1 1 d . . .
H9 H 1.3933 1.1582 0.5081 0.049 Uiso 1 1 calc R . .
C10 C 1.2050(7) 1.1007(6) 0.5218(4) 0.0360(16) Uani 1 1 d . . .
H10 H 1.2315 1.0482 0.5514 0.043 Uiso 1 1 calc R . .
C11 C 1.0394(7) 1.1846(5) 0.4614(3) 0.0295(14) Uani 1 1 d . . .
C12 C 0.8987(7) 1.1910(5) 0.4456(3) 0.0303(14) Uani 1 1 d . . .
C13 C 0.9666(7) 0.8305(6) 0.5890(4) 0.0375(15) Uani 1 1 d . . .
C15 C 0.7723(5) 0.7985(4) 0.6466(3) 0.0438(12) Uani 1 1 d . . .
H15C H 0.8310 0.7563 0.6755 0.053 Uiso 1 1 calc R . .
H15D H 0.7903 0.8712 0.6746 0.053 Uiso 1 1 calc R . .
C14 C 0.8109(5) 0.8115(4) 0.5745(3) 0.0355(12) Uani 1 1 d . . .
H14 H 0.7690 0.7427 0.5406 0.043 Uiso 1 1 calc R . .
C16 C 0.6240(6) 0.7419(5) 0.6374(4) 0.0461(16) Uani 1 1 d . . .
H16A H 0.5642 0.7669 0.5966 0.055 Uiso 1 1 calc R . .
H16B H 0.6119 0.6624 0.6269 0.055 Uiso 1 1 calc R . .
C17 C 0.5900(7) 0.7715(6) 0.7084(4) 0.0467(16) Uani 1 1 d . . .
H17C H 0.6640 0.7617 0.7489 0.056 Uiso 1 1 calc R . .
H17D H 0.5886 0.8495 0.7129 0.056 Uiso 1 1 calc R . .
C18 C 0.3396(7) 0.7325(6) 0.6908(4) 0.0408(17) Uani 1 1 d . . .
C19 C -0.1825(7) 0.0830(6) 0.2468(4) 0.0362(16) Uani 1 1 d . . .
H19 H -0.2089 0.1352 0.2168 0.043 Uiso 1 1 calc R . .
C20 C -0.2800(7) 0.0156(6) 0.2705(4) 0.0405(17) Uani 1 1 d . . .
H20 H -0.3710 0.0210 0.2553 0.049 Uiso 1 1 calc R . .
C21 C -0.2432(7) -0.0593(6) 0.3167(4) 0.0385(17) Uani 1 1 d . . .
H21 H -0.3079 -0.1028 0.3347 0.046 Uiso 1 1 calc R . .
C22 C -0.1073(7) -0.0696(6) 0.3363(4) 0.0357(16) Uani 1 1 d . . .
C23 C -0.0546(8) -0.1424(6) 0.3857(4) 0.0440(19) Uani 1 1 d . . .
H23 H -0.1137 -0.1882 0.4059 0.053 Uiso 1 1 calc R . .
C24 C 0.0796(9) -0.1459(6) 0.4035(4) 0.0466(18) Uani 1 1 d . . .
H24 H 0.1109 -0.1927 0.4367 0.056 Uiso 1 1 calc R . .
C25 C 0.1729(7) -0.0807(6) 0.3730(4) 0.0358(16) Uani 1 1 d . . .
C26 C 0.3108(8) -0.0863(7) 0.3863(4) 0.0445(18) Uani 1 1 d . . .
H26 H 0.3470 -0.1326 0.4185 0.053 Uiso 1 1 calc R . .
C27 C 0.3910(8) -0.0231(7) 0.3514(4) 0.0489(19) Uani 1 1 d . . .
H27 H 0.4810 -0.0291 0.3571 0.059 Uiso 1 1 calc R . .
C28 C 0.3352(8) 0.0525(7) 0.3061(4) 0.0415(18) Uani 1 1 d . . .
H28 H 0.3911 0.0969 0.2835 0.050 Uiso 1 1 calc R . .
C29 C 0.1277(7) -0.0067(6) 0.3274(4) 0.0320(15) Uani 1 1 d . . .
C30 C -0.0139(7) 0.0003(5) 0.3097(3) 0.0312(15) Uani 1 1 d . . .
C31 C 0.0577(7) 0.3454(6) 0.1680(4) 0.0340(14) Uani 1 1 d . . .
C32 C 0.2043(5) 0.3430(4) 0.1659(3) 0.0309(11) Uani 1 1 d . . .
H32 H 0.1977 0.3049 0.1172 0.037 Uiso 1 1 calc R . .
C33 C 0.2892(4) 0.4580(4) 0.1719(3) 0.0352(10) Uani 1 1 d . . .
H33A H 0.2989 0.4967 0.2203 0.042 Uiso 1 1 calc R . .
H33B H 0.2393 0.4967 0.1355 0.042 Uiso 1 1 calc R . .
C34 C 0.4325(6) 0.4655(5) 0.1613(3) 0.0410(14) Uani 1 1 d . . .
H34A H 0.4793 0.5427 0.1692 0.049 Uiso 1 1 calc R . .
H34B H 0.4842 0.4287 0.1983 0.049 Uiso 1 1 calc R . .
C35 C 0.4306(6) 0.4147(6) 0.0861(3) 0.0397(14) Uani 1 1 d . . .
H35A H 0.4258 0.3361 0.0866 0.048 Uiso 1 1 calc R . .
H35B H 0.3485 0.4233 0.0506 0.048 Uiso 1 1 calc R . .
C36 C 0.6735(7) 0.4454(6) 0.0857(3) 0.0338(15) Uani 1 1 d . . .
C37 C 0.7490(7) 1.1156(6) 0.0403(4) 0.0354(16) Uani 1 1 d . . .
H37 H 0.7790 1.0689 0.0739 0.043 Uiso 1 1 calc R . .
C38 C 0.8435(7) 1.1819(6) 0.0121(4) 0.0392(17) Uani 1 1 d . . .
H38 H 0.9353 1.1789 0.0269 0.047 Uiso 1 1 calc R . .
C39 C 0.8020(7) 1.2502(6) -0.0365(4) 0.0390(17) Uani 1 1 d . . .
H39 H 0.8653 1.2957 -0.0544 0.047 Uiso 1 1 calc R . .
C40 C 0.6622(7) 1.2524(6) -0.0601(4) 0.0322(15) Uani 1 1 d . . .
C41 C 0.6058(8) 1.3242(6) -0.1109(4) 0.0435(18) Uani 1 1 d . . .
H41 H 0.6634 1.3701 -0.1319 0.052 Uiso 1 1 calc R . .
C42 C 0.4704(7) 1.3255(6) -0.1284(4) 0.0420(17) Uani 1 1 d . . .
H42 H 0.4363 1.3707 -0.1621 0.050 Uiso 1 1 calc R . .
C43 C 0.3799(7) 1.2581(6) -0.0954(4) 0.0347(15) Uani 1 1 d . . .
C44 C 0.2420(7) 1.2606(6) -0.1070(4) 0.0419(17) Uani 1 1 d . . .
H44 H 0.2026 1.3064 -0.1385 0.050 Uiso 1 1 calc R . .
C45 C 0.1640(7) 1.1929(6) -0.0704(4) 0.0438(17) Uani 1 1 d . . .
H45 H 0.0728 1.1953 -0.0758 0.053 Uiso 1 1 calc R . .
C46 C 0.2234(7) 1.1228(6) -0.0263(4) 0.0383(17) Uani 1 1 d . . .
H46 H 0.1691 1.0758 -0.0042 0.046 Uiso 1 1 calc R . .
C47 C 0.4328(7) 1.1847(5) -0.0466(3) 0.0285(14) Uani 1 1 d . . .
C48 C 0.5741(6) 1.1847(5) -0.0293(3) 0.0283(14) Uani 1 1 d . . .
C49 C 0.5152(6) 0.8410(6) 0.1124(3) 0.0340(14) Uani 1 1 d . . .
C50 C 0.3591(4) 0.8221(4) 0.0958(3) 0.0298(9) Uani 1 1 d . . .
H50 H 0.3199 0.7639 0.0534 0.036 Uiso 1 1 calc R . .
C51 C 0.3062(7) 0.7807(5) 0.1600(3) 0.0330(12) Uani 1 1 d . . .
H51A H 0.3370 0.7135 0.1713 0.040 Uiso 1 1 calc R . .
H51B H 0.3463 0.8357 0.2034 0.040 Uiso 1 1 calc R . .
C52 C 0.1554(8) 0.7580(7) 0.1449(4) 0.055(2) Uani 1 1 d . . .
H52A H 0.1144 0.7085 0.0989 0.066 Uiso 1 1 calc R . .
H52B H 0.1250 0.8266 0.1388 0.066 Uiso 1 1 calc R . .
C53 C 0.1069(7) 0.7069(6) 0.2056(4) 0.0383(14) Uani 1 1 d . . .
H53A H 0.1172 0.6309 0.2038 0.046 Uiso 1 1 calc R . .
H53B H 0.1635 0.7466 0.2530 0.046 Uiso 1 1 calc R . .
C54 C -0.1046(6) 0.6588(6) 0.2415(4) 0.0351(15) Uani 1 1 d . . .
C55 C 0.8025(7) 0.0648(7) 0.8051(4) 0.0408(17) Uani 1 1 d . . .
H55 H 0.8581 0.1092 0.7823 0.049 Uiso 1 1 calc R . .
C56 C 0.8592(8) -0.0046(7) 0.8532(4) 0.0440(17) Uani 1 1 d . . .
H56 H 0.9510 -0.0064 0.8608 0.053 Uiso 1 1 calc R . .
C57 C 0.7835(8) -0.0687(7) 0.8888(4) 0.0469(18) Uani 1 1 d . . .
H57 H 0.8224 -0.1135 0.9213 0.056 Uiso 1 1 calc R . .
C58 C 0.6431(7) -0.0661(6) 0.8757(4) 0.0364(15) Uani 1 1 d . . .
C59 C 0.5504(9) -0.1359(7) 0.9061(4) 0.0480(19) Uani 1 1 d . . .
H59 H 0.5834 -0.1827 0.9389 0.058 Uiso 1 1 calc R . .
C60 C 0.4180(8) -0.1350(6) 0.8885(4) 0.0441(18) Uani 1 1 d . . .
H60 H 0.3613 -0.1783 0.9112 0.053 Uiso 1 1 calc R . .
C61 C 0.3607(7) -0.0698(6) 0.8359(4) 0.0376(16) Uani 1 1 d . . .
C62 C 0.2220(7) -0.0678(7) 0.8125(4) 0.0434(18) Uani 1 1 d . . .
H62 H 0.1592 -0.1108 0.8320 0.052 Uiso 1 1 calc R . .
C63 C 0.1798(8) -0.0021(7) 0.7607(4) 0.0436(18) Uani 1 1 d . . .
H63 H 0.0873 -0.0025 0.7432 0.052 Uiso 1 1 calc R . .
C64 C 0.2749(7) 0.0654(6) 0.7339(4) 0.0397(17) Uani 1 1 d . . .
H64 H 0.2436 0.1104 0.6993 0.048 Uiso 1 1 calc R . .
C65 C 0.4506(7) 0.0019(5) 0.8056(3) 0.0304(15) Uani 1 1 d . . .
C66 C 0.5936(7) 0.0002(6) 0.8268(4) 0.0329(15) Uani 1 1 d . . .
C67 C 0.5065(7) 0.3291(6) 0.6463(4) 0.0361(15) Uani 1 1 d . . .
C68 C 0.6435(5) 0.3136(4) 0.6372(3) 0.0357(10) Uani 1 1 d . . .
H68 H 0.6251 0.2648 0.5908 0.043 Uiso 1 1 calc R . .
C69 C 0.7319(8) 0.4211(7) 0.6306(4) 0.064(2) Uani 1 1 d . . .
H69A H 0.7508 0.4721 0.6755 0.076 Uiso 1 1 calc R . .
H69B H 0.6837 0.4536 0.5897 0.076 Uiso 1 1 calc R . .
C70 C 0.8700(8) 0.4022(8) 0.6176(6) 0.074(3) Uani 1 1 d . . .
H70A H 0.9351 0.4048 0.6651 0.089 Uiso 1 1 calc R . .
H70B H 0.8541 0.3290 0.5907 0.089 Uiso 1 1 calc R . .
C71 C 0.9268(9) 0.4789(8) 0.5789(5) 0.070(3) Uani 1 1 d . . .
H71A H 0.9337 0.5527 0.6027 0.084 Uiso 1 1 calc R . .
H71B H 0.8667 0.4708 0.5293 0.084 Uiso 1 1 calc R . .
C72 C 1.1317(8) 0.5210(6) 0.5343(4) 0.0381(16) Uani 1 1 d . . .
O1W O 0.2008(6) 0.3357(5) 0.6780(4) 0.0651(16) Uani 1 1 d . . .
O2W O 0.2270(7) 0.4969(5) 0.7941(3) 0.0697(17) Uani 1 1 d . . .
O3W O 0.1590(9) 0.5670(7) 0.9740(4) 0.113(3) Uani 1 1 d . . .
O4W O 0.4197(8) 0.5870(6) 0.9504(4) 0.093(2) Uani 1 1 d . . .
O5W O 0.4355(6) 0.4232(5) 0.3648(3) 0.0593(15) Uani 1 1 d . . .
O6W O 0.5943(9) 0.5883(6) 0.8285(4) 0.103(3) Uani 1 1 d . . .
O7W O 0.5769(6) 0.7611(5) 0.3997(3) 0.0619(15) Uani 1 1 d . . .
O8W O 0.7859(7) 0.6861(5) 0.9792(4) 0.0740(19) Uani 1 1 d . . .
O9W O 0.8532(9) 0.6156(7) 0.7980(5) 0.122(3) Uani 1 1 d . . .
O10W O 0.8287(6) 0.8414(5) 0.1001(4) 0.0643(16) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N2 90.6(2) . . ?
O1 Cu1 N3 84.8(2) . . ?
N2 Cu1 N3 161.4(2) . . ?
O1 Cu1 N1 166.7(2) . . ?
N2 Cu1 N1 81.5(2) . . ?
N3 Cu1 N1 99.3(2) . . ?
O1 Cu1 Cl1 98.51(16) . . ?
N2 Cu1 Cl1 99.52(16) . . ?
N3 Cu1 Cl1 98.98(17) . . ?
N1 Cu1 Cl1 93.42(17) . . ?
O3 Cu2 N9 83.6(2) . . ?
O3 Cu2 N7 91.1(2) . . ?
N9 Cu2 N7 165.5(2) . . ?
O3 Cu2 N8 164.9(2) . . ?
N9 Cu2 N8 100.4(2) . . ?
N7 Cu2 N8 81.4(2) . . ?
O3 Cu2 Cl2 100.83(16) . . ?
N9 Cu2 Cl2 95.95(17) . . ?
N7 Cu2 Cl2 98.36(17) . . ?
N8 Cu2 Cl2 93.28(17) . . ?
O5 Cu3 N15 84.4(2) . . ?
O5 Cu3 N13 92.9(2) . . ?
N15 Cu3 N13 170.7(2) . . ?
O5 Cu3 N14 166.2(2) . . ?
N15 Cu3 N14 99.3(2) . . ?
N13 Cu3 N14 81.3(2) . . ?
O5 Cu3 Cl3 99.48(16) . . ?
N15 Cu3 Cl3 93.48(17) . . ?
N13 Cu3 Cl3 95.70(16) . . ?
N14 Cu3 Cl3 93.54(17) . . ?
O7 Cu4 N21 83.6(2) . . ?
O7 Cu4 N20 92.1(2) . . ?
N21 Cu4 N20 170.1(2) . . ?
O7 Cu4 N19 161.7(2) . . ?
N21 Cu4 N19 99.2(2) . . ?
N20 Cu4 N19 82.0(2) . . ?
O7 Cu4 Cl4 102.00(15) . . ?
N21 Cu4 Cl4 92.35(18) . . ?
N20 Cu4 Cl4 97.33(17) . . ?
N19 Cu4 Cl4 95.95(17) . . ?
C1 N1 C12 118.5(6) . . ?
C1 N1 Cu1 130.6(5) . . ?
C12 N1 Cu1 110.9(5) . . ?
C10 N2 C11 116.9(6) . . ?
C10 N2 Cu1 128.6(5) . . ?
C11 N2 Cu1 114.5(4) . . ?
C14 N3 Cu1 109.4(4) . . ?
C14 N3 H3A 109.8 . . ?
Cu1 N3 H3A 109.8 . . ?
C14 N3 H3B 109.8 . . ?
Cu1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.2 . . ?
C18 N4 C17 125.7(6) . . ?
C18 N4 H4 117.1 . . ?
C17 N4 H4 117.1 . . ?
C18 N5 H5A 120.0 . . ?
C18 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C18 N6 H6A 120.0 . . ?
C18 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C19 N7 C30 118.9(6) . . ?
C19 N7 Cu2 128.9(5) . . ?
C30 N7 Cu2 112.1(4) . . ?
C28 N8 C29 116.7(6) . . ?
C28 N8 Cu2 129.4(5) . . ?
C29 N8 Cu2 113.9(4) . . ?
C32 N9 Cu2 107.9(3) . . ?
C32 N9 H9A 110.1 . . ?
Cu2 N9 H9A 110.1 . . ?
C32 N9 H9B 110.1 . . ?
Cu2 N9 H9B 110.1 . . ?
H9A N9 H9B 108.4 . . ?
C36 N10 C35 125.8(5) . . ?
C36 N10 H10A 117.1 . . ?
C35 N10 H10A 117.1 . . ?
C36 N11 H11A 120.0 . . ?
C36 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C36 N12 H12A 120.0 . . ?
C36 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C37 N13 C48 118.6(5) . . ?
C37 N13 Cu3 127.5(4) . . ?
C48 N13 Cu3 113.9(4) . . ?
C46 N14 C47 118.7(6) . . ?
C46 N14 Cu3 130.0(5) . . ?
C47 N14 Cu3 111.2(4) . . ?
C50 N15 Cu3 110.7(3) . . ?
C50 N15 H15A 109.5 . . ?
Cu3 N15 H15A 109.5 . . ?
C50 N15 H15B 109.5 . . ?
Cu3 N15 H15B 109.5 . . ?
H15A N15 H15B 108.1 . . ?
C54 N16 C53 123.0(6) . . ?
C54 N16 H16 118.5 . . ?
C53 N16 H16 118.5 . . ?
C54 N17 H17A 120.0 . . ?
C54 N17 H17B 120.0 . . ?
H17A N17 H17B 120.0 . . ?
C54 N18 H18A 120.0 . . ?
C54 N18 H18B 120.0 . . ?
H18A N18 H18B 120.0 . . ?
C55 N19 C66 115.9(6) . . ?
C55 N19 Cu4 130.4(5) . . ?
C66 N19 Cu4 113.5(4) . . ?
C64 N20 C65 117.6(6) . . ?
C64 N20 Cu4 129.6(5) . . ?
C65 N20 Cu4 112.6(4) . . ?
C68 N21 Cu4 106.9(4) . . ?
C68 N21 H21A 110.3 . . ?
Cu4 N21 H21A 110.3 . . ?
C68 N21 H21B 110.3 . . ?
Cu4 N21 H21B 110.3 . . ?
H21A N21 H21B 108.6 . . ?
C72 N22 C71 124.4(7) . . ?
C72 N22 H22 117.8 . . ?
C71 N22 H22 117.8 . . ?
C72 N23 H23A 120.0 . . ?
C72 N23 H23B 120.0 . . ?
H23A N23 H23B 120.0 . . ?
C72 N24 H24A 120.0 . . ?
C72 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C13 O1 Cu1 116.8(4) . . ?
C31 O3 Cu2 115.9(4) . . ?
C49 O5 Cu3 116.8(4) . . ?
C67 O7 Cu4 114.4(4) . . ?
N1 C1 C2 123.1(7) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 119.7(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C12 116.1(6) . . ?
C3 C4 C5 125.3(6) . . ?
C12 C4 C5 118.6(6) . . ?
C6 C5 C4 121.2(7) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.9(6) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C11 C7 C6 120.3(6) . . ?
C11 C7 C8 115.6(6) . . ?
C6 C7 C8 124.0(6) . . ?
C9 C8 C7 119.7(7) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.3(7) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.8(6) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 125.6(6) . . ?
N2 C11 C12 114.9(6) . . ?
C7 C11 C12 119.5(6) . . ?
N1 C12 C4 122.4(6) . . ?
N1 C12 C11 118.2(6) . . ?
C4 C12 C11 119.4(6) . . ?
O2 C13 O1 123.9(6) . . ?
O2 C13 C14 118.4(6) . . ?
O1 C13 C14 117.7(6) . . ?
C16 C15 C14 114.9(5) . . ?
C16 C15 H15C 108.6 . . ?
C14 C15 H15C 108.6 . . ?
C16 C15 H15D 108.6 . . ?
C14 C15 H15D 108.6 . . ?
H15C C15 H15D 107.5 . . ?
N3 C14 C15 111.2(4) . . ?
N3 C14 C13 110.8(5) . . ?
C15 C14 C13 109.9(4) . . ?
N3 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C13 C14 H14 108.3 . . ?
C17 C16 C15 107.7(5) . . ?
C17 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N4 C17 C16 117.8(6) . . ?
N4 C17 H17C 107.9 . . ?
C16 C17 H17C 107.9 . . ?
N4 C17 H17D 107.9 . . ?
C16 C17 H17D 107.9 . . ?
H17C C17 H17D 107.2 . . ?
N5 C18 N6 119.1(7) . . ?
N5 C18 N4 121.8(6) . . ?
N6 C18 N4 119.1(7) . . ?
N7 C19 C20 122.4(7) . . ?
N7 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C21 C20 C19 120.0(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.1(6) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C30 C22 C21 117.9(6) . . ?
C30 C22 C23 117.2(6) . . ?
C21 C22 C23 124.8(7) . . ?
C24 C23 C22 121.3(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 121.8(7) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C29 C25 C26 117.3(6) . . ?
C29 C25 C24 118.8(7) . . ?
C26 C25 C24 123.9(7) . . ?
C27 C26 C25 119.2(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.2(7) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
N8 C28 C27 122.3(7) . . ?
N8 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
N8 C29 C25 125.1(6) . . ?
N8 C29 C30 114.9(6) . . ?
C25 C29 C30 120.0(6) . . ?
N7 C30 C22 121.5(6) . . ?
N7 C30 C29 117.8(6) . . ?
C22 C30 C29 120.7(6) . . ?
O4 C31 O3 123.1(6) . . ?
O4 C31 C32 120.4(6) . . ?
O3 C31 C32 116.5(5) . . ?
N9 C32 C33 116.2(4) . . ?
N9 C32 C31 108.3(4) . . ?
C33 C32 C31 111.4(4) . . ?
N9 C32 H32 106.8 . . ?
C33 C32 H32 106.8 . . ?
C31 C32 H32 106.8 . . ?
C32 C33 C34 116.1(4) . . ?
C32 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 113.3(5) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
N10 C35 C34 114.1(5) . . ?
N10 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
N10 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
N10 C36 N11 119.5(6) . . ?
N10 C36 N12 121.7(6) . . ?
N11 C36 N12 118.8(6) . . ?
N13 C37 C38 121.4(6) . . ?
N13 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 120.2(6) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 119.6(6) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C48 C40 C39 117.0(6) . . ?
C48 C40 C41 118.3(6) . . ?
C39 C40 C41 124.6(6) . . ?
C42 C41 C40 121.3(6) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 120.7(6) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 123.8(6) . . ?
C44 C43 C47 117.3(6) . . ?
C42 C43 C47 118.9(6) . . ?
C43 C44 C45 118.8(6) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 119.4(6) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
N14 C46 C45 123.3(6) . . ?
N14 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
N14 C47 C48 118.3(5) . . ?
N14 C47 C43 122.4(6) . . ?
C48 C47 C43 119.3(6) . . ?
N13 C48 C40 123.2(6) . . ?
N13 C48 C47 115.3(5) . . ?
C40 C48 C47 121.5(6) . . ?
O6 C49 O5 124.1(6) . . ?
O6 C49 C50 118.8(6) . . ?
O5 C49 C50 117.1(5) . . ?
N15 C50 C49 109.8(4) . . ?
N15 C50 C51 112.8(4) . . ?
C49 C50 C51 112.7(4) . . ?
N15 C50 H50 107.1 . . ?
C49 C50 H50 107.1 . . ?
C51 C50 H50 107.1 . . ?
C52 C51 C50 114.1(5) . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 C53 112.5(6) . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
N16 C53 C52 112.0(6) . . ?
N16 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
N16 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
N16 C54 N17 119.7(6) . . ?
N16 C54 N18 120.4(6) . . ?
N17 C54 N18 119.9(6) . . ?
N19 C55 C56 121.6(7) . . ?
N19 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C57 C56 C55 121.4(7) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C58 118.5(7) . . ?
C56 C57 H57 120.7 . . ?
C58 C57 H57 120.7 . . ?
C66 C58 C57 117.1(7) . . ?
C66 C58 C59 119.0(7) . . ?
C57 C58 C59 123.7(6) . . ?
C60 C59 C58 121.2(7) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 121.9(7) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C62 C61 C60 125.1(7) . . ?
C62 C61 C65 116.7(7) . . ?
C60 C61 C65 118.2(6) . . ?
C63 C62 C61 119.3(6) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.1(7) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
N20 C64 C63 123.2(7) . . ?
N20 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?
N20 C65 C61 123.0(6) . . ?
N20 C65 C66 118.5(6) . . ?
C61 C65 C66 118.5(6) . . ?
C58 C66 N19 125.4(6) . . ?
C58 C66 C65 121.2(6) . . ?
N19 C66 C65 113.4(6) . . ?
O8 C67 O7 122.6(6) . . ?
O8 C67 C68 121.6(6) . . ?
O7 C67 C68 115.7(5) . . ?
N21 C68 C69 114.4(5) . . ?
N21 C68 C67 108.9(4) . . ?
C69 C68 C67 111.5(5) . . ?
N21 C68 H68 107.2 . . ?
C69 C68 H68 107.2 . . ?
C67 C68 H68 107.2 . . ?
C68 C69 C70 110.6(7) . . ?
C68 C69 H69A 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 108.1 . . ?
C71 C70 C69 113.7(7) . . ?
C71 C70 H70A 108.8 . . ?
C69 C70 H70A 108.8 . . ?
C71 C70 H70B 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C70 C71 N22 112.6(7) . . ?
C70 C71 H71A 109.1 . . ?
N22 C71 H71A 109.1 . . ?
C70 C71 H71B 109.1 . . ?
N22 C71 H71B 109.1 . . ?
H71A C71 H71B 107.8 . . ?
N22 C72 N24 122.3(7) . . ?
N22 C72 N23 119.5(7) . . ?
N24 C72 N23 118.2(6) . . ?
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 O1 1.919(5) . ?
Cu1 N2 1.999(5) . ?
Cu1 N3 2.029(6) . ?
Cu1 N1 2.039(6) . ?
Cu1 Cl1 2.502(2) . ?
Cu2 O3 1.939(5) . ?
Cu2 N9 1.993(5) . ?
Cu2 N7 2.020(6) . ?
Cu2 N8 2.037(5) . ?
Cu2 Cl2 2.493(2) . ?
Cu3 O5 1.940(5) . ?
Cu3 N15 1.982(5) . ?
Cu3 N13 1.999(5) . ?
Cu3 N14 2.034(5) . ?
Cu3 Cl3 2.615(2) . ?
Cu4 O7 1.968(5) . ?
Cu4 N21 1.982(5) . ?
Cu4 N20 1.987(5) . ?
Cu4 N19 2.029(6) . ?
Cu4 Cl4 2.613(2) . ?
N1 C1 1.318(9) . ?
N1 C12 1.355(8) . ?
N2 C10 1.339(8) . ?
N2 C11 1.341(8) . ?
N3 C14 1.473(7) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C18 1.338(9) . ?
N4 C17 1.443(9) . ?
N4 H4 0.8600 . ?
N5 C18 1.320(9) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C18 1.322(9) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N7 C19 1.315(8) . ?
N7 C30 1.369(8) . ?
N8 C28 1.330(9) . ?
N8 C29 1.350(8) . ?
N9 C32 1.490(7) . ?
N9 H9A 0.9000 . ?
N9 H9B 0.9000 . ?
N10 C36 1.313(8) . ?
N10 C35 1.464(8) . ?
N10 H10A 0.8600 . ?
N11 C36 1.324(8) . ?
N11 H11A 0.8600 . ?
N11 H11B 0.8600 . ?
N12 C36 1.332(9) . ?
N12 H12A 0.8600 . ?
N12 H12B 0.8600 . ?
N13 C37 1.338(8) . ?
N13 C48 1.344(8) . ?
N14 C46 1.327(8) . ?
N14 C47 1.342(8) . ?
N15 C50 1.482(6) . ?
N15 H15A 0.9000 . ?
N15 H15B 0.9000 . ?
N16 C54 1.319(8) . ?
N16 C53 1.452(8) . ?
N16 H16 0.8600 . ?
N17 C54 1.324(8) . ?
N17 H17A 0.8600 . ?
N17 H17B 0.8600 . ?
N18 C54 1.336(9) . ?
N18 H18A 0.8600 . ?
N18 H18B 0.8600 . ?
N19 C55 1.346(9) . ?
N19 C66 1.379(8) . ?
N20 C64 1.312(9) . ?
N20 C65 1.364(8) . ?
N21 C68 1.482(7) . ?
N21 H21A 0.9000 . ?
N21 H21B 0.9000 . ?
N22 C72 1.307(9) . ?
N22 C71 1.471(9) . ?
N22 H22 0.8600 . ?
N23 C72 1.330(9) . ?
N23 H23A 0.8600 . ?
N23 H23B 0.8600 . ?
N24 C72 1.316(9) . ?
N24 H24A 0.8600 . ?
N24 H24B 0.8600 . ?
O1 C13 1.274(8) . ?
O2 C13 1.222(8) . ?
O3 C31 1.275(7) . ?
O4 C31 1.209(8) . ?
O5 C49 1.269(8) . ?
O6 C49 1.236(8) . ?
O7 C67 1.294(8) . ?
O8 C67 1.218(8) . ?
C1 C2 1.352(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(10) . ?
C3 H3 0.9300 . ?
C4 C12 1.416(9) . ?
C4 C5 1.427(10) . ?
C5 C6 1.348(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(10) . ?
C6 H6 0.9300 . ?
C7 C11 1.392(9) . ?
C7 C8 1.419(11) . ?
C8 C9 1.370(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.430(9) . ?
C13 C14 1.534(8) . ?
C15 C16 1.522(7) . ?
C15 C14 1.527(7) . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C14 H14 0.9800 . ?
C16 C17 1.506(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C19 C20 1.376(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(10) . ?
C21 H21 0.9300 . ?
C22 C30 1.394(9) . ?
C22 C23 1.433(10) . ?
C23 C24 1.355(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.407(10) . ?
C24 H24 0.9300 . ?
C25 C29 1.377(10) . ?
C25 C26 1.403(10) . ?
C26 C27 1.361(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.426(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.440(9) . ?
C31 C32 1.536(8) . ?
C32 C33 1.508(6) . ?
C32 H32 0.9800 . ?
C33 C34 1.534(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.502(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C37 C38 1.396(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.346(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.410(9) . ?
C39 H39 0.9300 . ?
C40 C48 1.391(9) . ?
C40 C41 1.452(9) . ?
C41 C42 1.361(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.432(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.396(10) . ?
C43 C47 1.433(9) . ?
C44 C45 1.399(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.375(10) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.417(9) . ?
C49 C50 1.535(7) . ?
C50 C51 1.537(7) . ?
C50 H50 0.9800 . ?
C51 C52 1.481(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.503(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C55 C56 1.400(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.348(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.419(10) . ?
C57 H57 0.9300 . ?
C58 C66 1.357(10) . ?
C58 C59 1.431(10) . ?
C59 C60 1.329(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.417(10) . ?
C60 H60 0.9300 . ?
C61 C62 1.398(10) . ?
C61 C65 1.423(9) . ?
C62 C63 1.365(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.392(10) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.438(9) . ?
C67 C68 1.517(8) . ?
C68 C69 1.502(9) . ?
C68 H68 0.9800 . ?
C69 C70 1.568(11) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.380(11) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
