#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:33:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179188 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/32/4313224.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_4313224
loop_
_publ_author_name
'Lei Zhang'
'Shi-Bin Wang'
'Guang-Ming Yang'
'Jin-kui Tang'
'Dai-Zheng Liao'
'Zong-Hui Jiang'
'Shi-Ping Yan'
'Peng Cheng'
_publ_section_title
;
 A Ferromagnetically Coupled CrCu3 Tetramer and GdCu4 Pentamer with a
 [15]N4 Macrocylic Ligand Incorporating an Oxamido Bridge
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1462
_journal_page_last               1466
_journal_paper_doi               10.1021/ic020466d
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C63 H57 Cl3 Cr Cu3 N15 O18'
_chemical_formula_weight         1661.21
_chemical_name_systematic
;
  ?
;
_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                 91.990(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.828(6)
_cell_length_b                   18.321(5)
_cell_length_c                   17.578(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6704(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1061
_diffrn_reflns_av_sigmaI/netI    0.1809
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27515
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.7810
_exptl_absorpt_correction_T_min  0.6964
_exptl_absorpt_correction_type   MULT-SCAN
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         11833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0690P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                4576
_reflns_number_total             11833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020466d_2.cif
_cod_data_source_block           010228e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313224
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
Cr1 Cr 0.25236(5) 0.07346(6) -0.00572(6) 0.0286(3) Uani 1 1 d . . .
Cu1 Cu 0.42255(5) -0.06564(6) 0.16866(6) 0.0463(3) Uani 1 1 d . . .
Cu2 Cu 0.21428(5) 0.35373(5) 0.02364(6) 0.0467(3) Uani 1 1 d . . .
Cu3 Cu 0.11682(5) -0.09445(5) -0.18842(5) 0.0397(3) Uani 1 1 d . . .
O1 O 0.1624(2) 0.0590(3) -0.0371(3) 0.0307(12) Uani 1 1 d . . .
O2 O 0.2667(2) 0.0069(3) -0.0924(3) 0.0310(12) Uani 1 1 d . . .
O3 O 0.2542(2) -0.0062(3) 0.0700(3) 0.0334(13) Uani 1 1 d . . .
O4 O 0.3442(2) 0.0775(3) 0.0222(3) 0.0330(13) Uani 1 1 d . . .
O5 O 0.2279(2) 0.1427(3) 0.0722(2) 0.0305(12) Uani 1 1 d . . .
O6 O 0.2598(2) 0.1624(3) -0.0658(2) 0.0296(12) Uani 1 1 d . . .
N1 N 0.1010(3) -0.0128(3) -0.1208(3) 0.0316(15) Uani 1 1 d . . .
N2 N 0.2074(3) -0.0598(3) -0.1831(3) 0.0336(16) Uani 1 1 d . . .
N3 N 0.1346(4) -0.1686(4) -0.2639(4) 0.0499(19) Uani 1 1 d . . .
N4 N 0.0372(3) -0.1422(4) -0.1572(4) 0.0436(18) Uani 1 1 d . . .
N5 N 0.3262(3) -0.0587(3) 0.1594(3) 0.0369(16) Uani 1 1 d . . .
N6 N 0.4189(3) 0.0215(3) 0.1043(3) 0.0359(16) Uani 1 1 d . . .
N7 N 0.5129(4) -0.0840(4) 0.1350(4) 0.056(2) Uani 1 1 d . . .
N8 N 0.4157(4) -0.1546(4) 0.2303(4) 0.062(2) Uani 1 1 d . . .
N9 N 0.2061(3) 0.2668(3) 0.0870(3) 0.0345(16) Uani 1 1 d . . .
N10 N 0.2472(3) 0.2884(3) -0.0539(3) 0.0309(15) Uani 1 1 d . . .
N11 N 0.1977(4) 0.4314(4) -0.0489(4) 0.055(2) Uani 1 1 d . . .
N12 N 0.2018(4) 0.4198(4) 0.1072(4) 0.062(2) Uani 1 1 d . . .
C1 C 0.1544(4) 0.0122(4) -0.0902(4) 0.0287(18) Uani 1 1 d . . .
C2 C 0.2156(4) -0.0170(4) -0.1245(4) 0.0295(18) Uani 1 1 d . . .
C3 C 0.2586(4) -0.0860(4) -0.2258(4) 0.039(2) Uani 1 1 d . . .
C4 C 0.3178(4) -0.0509(5) -0.2271(5) 0.058(3) Uani 1 1 d . . .
H4A H 0.3250 -0.0098 -0.1969 0.069 Uiso 1 1 calc R . .
C5 C 0.3662(5) -0.0760(7) -0.2722(6) 0.083(4) Uani 1 1 d . . .
H5A H 0.4055 -0.0520 -0.2716 0.100 Uiso 1 1 calc R . .
C6 C 0.3570(6) -0.1345(7) -0.3169(6) 0.082(4) Uani 1 1 d . . .
H6A H 0.3901 -0.1516 -0.3461 0.098 Uiso 1 1 calc R . .
C7 C 0.3008(6) -0.1677(5) -0.3192(5) 0.066(3) Uani 1 1 d . . .
H7A H 0.2952 -0.2076 -0.3515 0.079 Uiso 1 1 calc R . .
C8 C 0.2489(4) -0.1457(5) -0.2751(5) 0.045(2) Uani 1 1 d . . .
C9 C 0.1897(5) -0.1819(5) -0.2911(5) 0.052(2) Uani 1 1 d . . .
H9A H 0.1911 -0.2201 -0.3257 0.063 Uiso 1 1 calc R . .
C10 C 0.0784(6) -0.2085(6) -0.2955(6) 0.092(4) Uani 1 1 d . . .
H10A H 0.0500 -0.1736 -0.3209 0.110 Uiso 1 1 calc R . .
H10B H 0.0931 -0.2419 -0.3340 0.110 Uiso 1 1 calc R . .
C11 C 0.0419(5) -0.2490(6) -0.2435(9) 0.108(5) Uani 1 1 d . . .
H11A H 0.0603 -0.2975 -0.2402 0.130 Uiso 1 1 calc R . .
H11B H -0.0011 -0.2543 -0.2659 0.130 Uiso 1 1 calc R . .
C12 C 0.0352(5) -0.2222(5) -0.1648(7) 0.078(3) Uani 1 1 d . . .
H12A H -0.0053 -0.2397 -0.1460 0.093 Uiso 1 1 calc R . .
H12B H 0.0694 -0.2430 -0.1328 0.093 Uiso 1 1 calc R . .
C13 C -0.0082(4) -0.1079(5) -0.1258(5) 0.049(2) Uani 1 1 d . . .
H13A H -0.0429 -0.1363 -0.1118 0.058 Uiso 1 1 calc R . .
C14 C -0.0129(4) -0.0312(5) -0.1092(4) 0.036(2) Uani 1 1 d . . .
C15 C -0.0732(4) -0.0047(5) -0.0942(4) 0.048(2) Uani 1 1 d . . .
H15A H -0.1079 -0.0367 -0.0956 0.057 Uiso 1 1 calc R . .
C16 C -0.0835(4) 0.0672(5) -0.0773(5) 0.050(2) Uani 1 1 d . . .
H16A H -0.1246 0.0845 -0.0689 0.060 Uiso 1 1 calc R . .
C17 C -0.0318(4) 0.1128(5) -0.0732(4) 0.046(2) Uani 1 1 d . . .
H17A H -0.0380 0.1619 -0.0623 0.055 Uiso 1 1 calc R . .
C18 C 0.0296(4) 0.0878(5) -0.0848(4) 0.041(2) Uani 1 1 d . . .
H18A H 0.0643 0.1196 -0.0798 0.049 Uiso 1 1 calc R . .
C19 C 0.0397(3) 0.0155(5) -0.1039(4) 0.033(2) Uani 1 1 d . . .
C20 C 0.3089(4) -0.0168(4) 0.1021(4) 0.0320(19) Uani 1 1 d . . .
C21 C 0.3621(4) 0.0309(4) 0.0729(4) 0.0311(19) Uani 1 1 d . . .
C22 C 0.4695(3) 0.0695(5) 0.0867(4) 0.040(2) Uani 1 1 d . . .
C23 C 0.4613(4) 0.1432(5) 0.0739(5) 0.050(2) Uani 1 1 d . . .
H23A H 0.4205 0.1635 0.0762 0.060 Uiso 1 1 calc R . .
C24 C 0.5126(4) 0.1870(5) 0.0579(5) 0.061(3) Uani 1 1 d . . .
H24A H 0.5058 0.2367 0.0500 0.073 Uiso 1 1 calc R . .
C25 C 0.5732(5) 0.1594(6) 0.0531(6) 0.071(3) Uani 1 1 d . . .
H25A H 0.6073 0.1892 0.0401 0.085 Uiso 1 1 calc R . .
C26 C 0.5824(4) 0.0874(6) 0.0679(5) 0.066(3) Uani 1 1 d . . .
H26A H 0.6237 0.0686 0.0652 0.079 Uiso 1 1 calc R . .
C27 C 0.5321(4) 0.0396(5) 0.0873(4) 0.043(2) Uani 1 1 d . . .
C28 C 0.5470(4) -0.0347(6) 0.1044(5) 0.057(3) Uani 1 1 d . . .
H28A H 0.5878 -0.0496 0.0912 0.068 Uiso 1 1 calc R . .
C29 C 0.5466(5) -0.1544(6) 0.1484(6) 0.091(4) Uani 1 1 d . . .
H29A H 0.5809 -0.1469 0.1862 0.109 Uiso 1 1 calc R . .
H29B H 0.5661 -0.1692 0.1015 0.109 Uiso 1 1 calc R . .
C30 C 0.5048(6) -0.2155(6) 0.1745(8) 0.100(4) Uani 1 1 d . . .
H30A H 0.4720 -0.2255 0.1354 0.120 Uiso 1 1 calc R . .
H30B H 0.5307 -0.2592 0.1812 0.120 Uiso 1 1 calc R . .
C31 C 0.4732(5) -0.1987(6) 0.2475(7) 0.096(4) Uani 1 1 d . . .
H31A H 0.4614 -0.2436 0.2726 0.116 Uiso 1 1 calc R . .
H31B H 0.5026 -0.1720 0.2812 0.116 Uiso 1 1 calc R . .
C32 C 0.3650(5) -0.1763(5) 0.2615(6) 0.067(3) Uani 1 1 d . . .
H32A H 0.3698 -0.2177 0.2916 0.081 Uiso 1 1 calc R . .
C33 C 0.3015(5) -0.1462(5) 0.2569(5) 0.047(2) Uani 1 1 d . . .
C34 C 0.2594(5) -0.1751(5) 0.3075(5) 0.065(3) Uani 1 1 d . . .
H34A H 0.2734 -0.2120 0.3405 0.078 Uiso 1 1 calc R . .
C35 C 0.1971(5) -0.1505(5) 0.3102(5) 0.066(3) Uani 1 1 d . . .
H35A H 0.1696 -0.1688 0.3461 0.080 Uiso 1 1 calc R . .
C36 C 0.1765(4) -0.0988(5) 0.2590(5) 0.054(2) Uani 1 1 d . . .
H36A H 0.1341 -0.0830 0.2591 0.065 Uiso 1 1 calc R . .
C37 C 0.2173(4) -0.0699(5) 0.2076(4) 0.046(2) Uani 1 1 d . . .
H37A H 0.2022 -0.0346 0.1733 0.055 Uiso 1 1 calc R . .
C38 C 0.2802(4) -0.0922(4) 0.2058(4) 0.040(2) Uani 1 1 d . . .
C39 C 0.2249(3) 0.2093(4) 0.0500(4) 0.0281(18) Uani 1 1 d . . .
C40 C 0.2451(3) 0.2205(4) -0.0308(4) 0.0292(18) Uani 1 1 d . . .
C41 C 0.2719(3) 0.3092(4) -0.1246(4) 0.0333(19) Uani 1 1 d . . .
C42 C 0.3057(4) 0.2629(5) -0.1704(5) 0.048(2) Uani 1 1 d . . .
H42A H 0.3108 0.2144 -0.1560 0.058 Uiso 1 1 calc R . .
C43 C 0.3316(4) 0.2862(5) -0.2361(5) 0.057(3) Uani 1 1 d . . .
H43A H 0.3539 0.2534 -0.2657 0.069 Uiso 1 1 calc R . .
C44 C 0.3252(5) 0.3577(6) -0.2591(5) 0.062(3) Uani 1 1 d . . .
H44A H 0.3439 0.3740 -0.3033 0.074 Uiso 1 1 calc R . .
C45 C 0.2911(5) 0.4036(5) -0.2159(5) 0.063(3) Uani 1 1 d . . .
H45A H 0.2862 0.4518 -0.2315 0.075 Uiso 1 1 calc R . .
C46 C 0.2635(4) 0.3817(4) -0.1501(5) 0.043(2) Uani 1 1 d . . .
C47 C 0.2224(5) 0.4348(5) -0.1134(6) 0.062(3) Uani 1 1 d . . .
H47A H 0.2133 0.4769 -0.1413 0.075 Uiso 1 1 calc R . .
C48 C 0.1515(5) 0.4880(5) -0.0278(6) 0.082(3) Uani 1 1 d . . .
H48A H 0.1111 0.4647 -0.0164 0.098 Uiso 1 1 calc R . .
H48B H 0.1436 0.5199 -0.0712 0.098 Uiso 1 1 calc R . .
C49 C 0.1732(6) 0.5332(5) 0.0389(6) 0.087(4) Uani 1 1 d . . .
H49A H 0.1928 0.5774 0.0202 0.105 Uiso 1 1 calc R . .
H49B H 0.1357 0.5475 0.0666 0.105 Uiso 1 1 calc R . .
C50 C 0.2196(6) 0.4971(5) 0.0930(6) 0.088(4) Uani 1 1 d . . .
H50A H 0.2622 0.4989 0.0726 0.106 Uiso 1 1 calc R . .
H50B H 0.2208 0.5236 0.1409 0.106 Uiso 1 1 calc R . .
C51 C 0.1862(5) 0.4002(5) 0.1730(6) 0.068(3) Uani 1 1 d . . .
H51A H 0.1848 0.4372 0.2092 0.082 Uiso 1 1 calc R . .
C52 C 0.1701(4) 0.3281(5) 0.1995(5) 0.047(2) Uani 1 1 d . . .
C53 C 0.1440(5) 0.3247(6) 0.2722(5) 0.065(3) Uani 1 1 d . . .
H53A H 0.1387 0.3680 0.2989 0.078 Uiso 1 1 calc R . .
C54 C 0.1261(4) 0.2605(6) 0.3055(5) 0.059(3) Uani 1 1 d . . .
H54A H 0.1089 0.2600 0.3536 0.070 Uiso 1 1 calc R . .
C55 C 0.1345(4) 0.1975(5) 0.2658(5) 0.054(3) Uani 1 1 d . . .
H55A H 0.1219 0.1533 0.2867 0.065 Uiso 1 1 calc R . .
C56 C 0.1615(4) 0.1982(5) 0.1946(5) 0.043(2) Uani 1 1 d . . .
H56A H 0.1672 0.1543 0.1692 0.052 Uiso 1 1 calc R . .
C57 C 0.1802(4) 0.2627(5) 0.1603(4) 0.037(2) Uani 1 1 d . . .
N13 N 0.4499(4) 0.0011(5) 0.2762(5) 0.083(3) Uani 1 1 d . . .
C58 C 0.4546(5) 0.0310(7) 0.3305(7) 0.081(4) Uani 1 1 d . . .
C59 C 0.4646(8) 0.0666(9) 0.4026(7) 0.187(8) Uani 1 1 d . . .
H59A H 0.4371 0.1085 0.4051 0.280 Uiso 1 1 calc R . .
H59B H 0.5086 0.0819 0.4082 0.280 Uiso 1 1 calc R . .
H59C H 0.4550 0.0333 0.4428 0.280 Uiso 1 1 calc R . .
N14 N 1.0757(6) 0.2130(10) 0.4902(7) 0.175(7) Uani 1 1 d . . .
C60 C 0.9733(6) 0.1529(6) 0.5009(7) 0.108(4) Uani 1 1 d . . .
H60A H 0.9760 0.1018 0.4894 0.162 Uiso 1 1 calc R . .
H60B H 0.9427 0.1756 0.4663 0.162 Uiso 1 1 calc R . .
H60C H 0.9597 0.1590 0.5521 0.162 Uiso 1 1 calc R . .
C61 C 1.0333(7) 0.1851(9) 0.4934(7) 0.100(5) Uani 1 1 d . . .
N15 N 0.4131(11) 0.8466(12) 0.4823(16) 0.261(12) Uani 1 1 d . . .
C62 C 0.3332(10) 0.9320(11) 0.4556(13) 0.198(9) Uani 1 1 d . . .
C63 C 0.3773(10) 0.8848(13) 0.4728(14) 0.165(10) Uani 1 1 d . . .
Cl1 Cl 0.00939(14) 0.00555(16) 0.67382(15) 0.0687(7) Uani 1 1 d . . .
O7 O 0.0689(3) -0.0190(4) 0.7073(4) 0.095(2) Uani 1 1 d . . .
O8 O -0.0401(4) -0.0425(6) 0.6942(6) 0.165(4) Uani 1 1 d . . .
O9 O 0.0135(4) 0.0068(5) 0.5960(4) 0.135(3) Uani 1 1 d . . .
O10 O -0.0078(5) 0.0746(5) 0.6985(6) 0.172(4) Uani 1 1 d . . .
Cl2 Cl 0.21127(16) 0.71576(17) 0.49295(16) 0.0685(8) Uani 1 1 d . . .
O11 O 0.2144(9) 0.7854(6) 0.4909(6) 0.263(9) Uani 1 1 d . . .
O12 O 0.1778(8) 0.6842(7) 0.4400(6) 0.232(7) Uani 1 1 d . . .
O13 O 0.2086(7) 0.6935(6) 0.5633(5) 0.231(7) Uani 1 1 d . . .
O14 O 0.2676(7) 0.7052(14) 0.4717(12) 0.363(13) Uani 1 1 d . . .
Cl3 Cl 0.38156(19) 0.3726(3) 0.0925(2) 0.1134(12) Uani 1 1 d . . .
O15 O 0.3378(4) 0.3958(5) 0.0376(5) 0.132(3) Uani 1 1 d . . .
O16 O 0.3596(7) 0.3836(7) 0.1659(7) 0.220(6) Uani 1 1 d . . .
O17 O 0.3931(8) 0.3074(9) 0.0816(10) 0.304(11) Uani 1 1 d . . .
O18 O 0.4381(7) 0.4088(11) 0.0860(7) 0.335(13) 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'
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'
Cr Cr 0.3209 0.6236 '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'
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
O5 Cr1 O6 82.2(2) . . ?
O5 Cr1 O1 90.9(2) . . ?
O6 Cr1 O1 93.05(19) . . ?
O5 Cr1 O4 94.40(19) . . ?
O6 Cr1 O4 90.5(2) . . ?
O1 Cr1 O4 174.0(2) . . ?
O5 Cr1 O3 90.4(2) . . ?
O6 Cr1 O3 169.1(2) . . ?
O1 Cr1 O3 95.0(2) . . ?
O4 Cr1 O3 82.2(2) . . ?
O5 Cr1 O2 172.4(2) . . ?
O6 Cr1 O2 94.6(2) . . ?
O1 Cr1 O2 82.41(19) . . ?
O4 Cr1 O2 92.51(19) . . ?
O3 Cr1 O2 93.7(2) . . ?
N6 Cu1 N8 173.4(3) . . ?
N6 Cu1 N5 83.3(3) . . ?
N8 Cu1 N5 90.3(3) . . ?
N6 Cu1 N7 89.1(3) . . ?
N8 Cu1 N7 96.3(3) . . ?
N5 Cu1 N7 157.5(3) . . ?
N6 Cu1 N13 92.5(3) . . ?
N8 Cu1 N13 90.5(3) . . ?
N5 Cu1 N13 104.5(3) . . ?
N7 Cu1 N13 97.0(3) . . ?
N12 Cu2 N11 90.8(3) . . ?
N12 Cu2 N9 93.5(3) . . ?
N11 Cu2 N9 163.4(3) . . ?
N12 Cu2 N10 167.1(3) . . ?
N11 Cu2 N10 92.9(3) . . ?
N9 Cu2 N10 86.4(3) . . ?
N3 Cu3 N1 174.1(3) . . ?
N3 Cu3 N4 93.6(3) . . ?
N1 Cu3 N4 90.5(3) . . ?
N3 Cu3 N2 93.0(3) . . ?
N1 Cu3 N2 84.7(2) . . ?
N4 Cu3 N2 159.2(2) . . ?
C1 O1 Cr1 113.5(5) . . ?
C2 O2 Cr1 114.1(4) . . ?
C20 O3 Cr1 114.1(5) . . ?
C21 O4 Cr1 113.9(5) . . ?
C39 O5 Cr1 114.7(4) . . ?
C40 O6 Cr1 114.4(4) . . ?
C1 N1 C19 123.1(6) . . ?
C1 N1 Cu3 111.2(5) . . ?
C19 N1 Cu3 125.6(5) . . ?
C2 N2 C3 123.1(7) . . ?
C2 N2 Cu3 109.1(5) . . ?
C3 N2 Cu3 126.9(5) . . ?
C9 N3 C10 118.4(8) . . ?
C9 N3 Cu3 125.6(6) . . ?
C10 N3 Cu3 115.9(7) . . ?
C13 N4 C12 120.5(8) . . ?
C13 N4 Cu3 123.1(6) . . ?
C12 N4 Cu3 116.1(6) . . ?
C20 N5 C38 121.6(7) . . ?
C20 N5 Cu1 110.2(5) . . ?
C38 N5 Cu1 128.2(5) . . ?
C21 N6 C22 120.0(7) . . ?
C21 N6 Cu1 111.8(5) . . ?
C22 N6 Cu1 128.2(5) . . ?
C28 N7 C29 114.5(8) . . ?
C28 N7 Cu1 122.8(6) . . ?
C29 N7 Cu1 122.6(7) . . ?
C32 N8 C31 115.1(9) . . ?
C32 N8 Cu1 125.1(7) . . ?
C31 N8 Cu1 119.7(7) . . ?
C39 N9 C57 122.8(7) . . ?
C39 N9 Cu2 109.8(5) . . ?
C57 N9 Cu2 127.2(5) . . ?
C40 N10 C41 123.1(6) . . ?
C40 N10 Cu2 110.4(5) . . ?
C41 N10 Cu2 126.5(5) . . ?
C47 N11 C48 118.8(8) . . ?
C47 N11 Cu2 124.0(6) . . ?
C48 N11 Cu2 117.1(6) . . ?
C51 N12 C50 119.7(8) . . ?
C51 N12 Cu2 124.4(7) . . ?
C50 N12 Cu2 115.5(6) . . ?
O1 C1 N1 128.9(7) . . ?
O1 C1 C2 115.8(7) . . ?
N1 C1 C2 115.3(7) . . ?
O2 C2 N2 130.3(7) . . ?
O2 C2 C1 113.8(7) . . ?
N2 C2 C1 115.8(7) . . ?
C4 C3 C8 117.3(8) . . ?
C4 C3 N2 122.6(7) . . ?
C8 C3 N2 119.8(8) . . ?
C5 C4 C3 121.3(9) . . ?
C6 C5 C4 120.7(10) . . ?
C7 C6 C5 119.8(10) . . ?
C6 C7 C8 123.2(10) . . ?
C3 C8 C7 117.7(9) . . ?
C3 C8 C9 126.1(8) . . ?
C7 C8 C9 115.8(9) . . ?
N3 C9 C8 128.4(8) . . ?
C11 C10 N3 117.0(9) . . ?
C10 C11 C12 120.0(10) . . ?
N4 C12 C11 114.3(9) . . ?
N4 C13 C14 128.5(8) . . ?
C15 C14 C19 119.3(8) . . ?
C15 C14 C13 116.8(8) . . ?
C19 C14 C13 123.8(7) . . ?
C16 C15 C14 122.0(8) . . ?
C17 C16 C15 118.1(8) . . ?
C16 C17 C18 121.6(8) . . ?
C17 C18 C19 120.1(8) . . ?
C18 C19 C14 118.7(7) . . ?
C18 C19 N1 123.1(7) . . ?
C14 C19 N1 118.2(7) . . ?
O3 C20 N5 130.6(7) . . ?
O3 C20 C21 114.6(7) . . ?
N5 C20 C21 114.6(7) . . ?
O4 C21 N6 128.5(7) . . ?
O4 C21 C20 115.1(7) . . ?
N6 C21 C20 116.4(7) . . ?
C23 C22 C27 119.3(8) . . ?
C23 C22 N6 123.7(7) . . ?
C27 C22 N6 116.9(8) . . ?
C24 C23 C22 120.8(8) . . ?
C25 C24 C23 121.6(9) . . ?
C26 C25 C24 118.3(9) . . ?
C25 C26 C27 123.1(9) . . ?
C26 C27 C22 116.7(8) . . ?
C26 C27 C28 118.9(8) . . ?
C22 C27 C28 124.4(8) . . ?
N7 C28 C27 130.0(8) . . ?
N7 C29 C30 115.0(9) . . ?
C31 C30 C29 112.7(10) . . ?
N8 C31 C30 108.6(8) . . ?
N8 C32 C33 129.4(9) . . ?
C34 C33 C38 119.5(9) . . ?
C34 C33 C32 115.1(9) . . ?
C38 C33 C32 125.5(9) . . ?
C35 C34 C33 121.2(9) . . ?
C36 C35 C34 118.6(9) . . ?
C35 C36 C37 121.1(9) . . ?
C36 C37 C38 120.9(8) . . ?
C37 C38 C33 118.6(8) . . ?
C37 C38 N5 123.2(7) . . ?
C33 C38 N5 118.0(8) . . ?
O5 C39 N9 128.9(7) . . ?
O5 C39 C40 113.8(6) . . ?
N9 C39 C40 117.3(7) . . ?
O6 C40 N10 129.4(7) . . ?
O6 C40 C39 114.9(7) . . ?
N10 C40 C39 115.7(7) . . ?
C42 C41 C46 117.0(7) . . ?
C42 C41 N10 123.7(7) . . ?
C46 C41 N10 119.3(7) . . ?
C43 C42 C41 121.9(8) . . ?
C42 C43 C44 120.7(9) . . ?
C45 C44 C43 118.3(9) . . ?
C44 C45 C46 122.5(9) . . ?
C45 C46 C41 119.5(8) . . ?
C45 C46 C47 116.6(8) . . ?
C41 C46 C47 123.7(8) . . ?
N11 C47 C46 128.8(8) . . ?
N11 C48 C49 113.9(9) . . ?
C50 C49 C48 115.4(8) . . ?
N12 C50 C49 111.7(9) . . ?
N12 C51 C52 128.6(9) . . ?
C57 C52 C53 118.5(9) . . ?
C57 C52 C51 125.7(8) . . ?
C53 C52 C51 115.8(9) . . ?
C54 C53 C52 123.0(9) . . ?
C55 C54 C53 117.8(8) . . ?
C54 C55 C56 121.0(9) . . ?
C57 C56 C55 121.9(8) . . ?
C56 C57 C52 117.7(7) . . ?
C56 C57 N9 124.2(7) . . ?
C52 C57 N9 118.1(8) . . ?
C58 N13 Cu1 170.3(10) . . ?
N13 C58 C59 175.8(15) . . ?
N14 C61 C60 175(2) . . ?
N15 C63 C62 176(3) . . ?
O9 Cl1 O10 108.8(6) . . ?
O9 Cl1 O8 109.5(6) . . ?
O10 Cl1 O8 106.9(7) . . ?
O9 Cl1 O7 109.5(5) . . ?
O10 Cl1 O7 112.8(6) . . ?
O8 Cl1 O7 109.3(5) . . ?
O14 Cl2 O11 95.5(12) . . ?
O14 Cl2 O12 101.8(12) . . ?
O11 Cl2 O12 117.2(9) . . ?
O14 Cl2 O13 107.7(12) . . ?
O11 Cl2 O13 110.0(7) . . ?
O12 Cl2 O13 120.5(8) . . ?
O17 Cl3 O18 106.5(12) . . ?
O17 Cl3 O15 108.6(10) . . ?
O18 Cl3 O15 110.3(8) . . ?
O17 Cl3 O16 110.7(11) . . ?
O18 Cl3 O16 108.6(10) . . ?
O15 Cl3 O16 112.0(8) . . ?
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
Cr1 O5 1.948(5) . ?
Cr1 O6 1.951(5) . ?
Cr1 O1 1.952(5) . ?
Cr1 O4 1.960(5) . ?
Cr1 O3 1.976(5) . ?
Cr1 O2 1.982(5) . ?
Cu1 N6 1.957(6) . ?
Cu1 N8 1.965(8) . ?
Cu1 N5 2.012(6) . ?
Cu1 N7 2.021(7) . ?
Cu1 N13 2.306(9) . ?
Cu2 N12 1.927(7) . ?
Cu2 N11 1.934(7) . ?
Cu2 N9 1.955(6) . ?
Cu2 N10 1.957(6) . ?
Cu3 N3 1.943(7) . ?
Cu3 N1 1.946(6) . ?
Cu3 N4 1.969(7) . ?
Cu3 N2 1.990(6) . ?
O1 C1 1.274(8) . ?
O2 C2 1.265(8) . ?
O3 C20 1.268(8) . ?
O4 C21 1.280(8) . ?
O5 C39 1.283(8) . ?
O6 C40 1.271(8) . ?
N1 C1 1.303(9) . ?
N1 C19 1.419(9) . ?
N2 C2 1.301(8) . ?
N2 C3 1.409(9) . ?
N3 C9 1.281(10) . ?
N3 C10 1.473(11) . ?
N4 C13 1.278(10) . ?
N4 C12 1.473(11) . ?
N5 C20 1.307(9) . ?
N5 C38 1.418(9) . ?
N6 C21 1.300(9) . ?
N6 C22 1.415(9) . ?
N7 C28 1.279(10) . ?
N7 C29 1.483(11) . ?
N8 C32 1.269(11) . ?
N8 C31 1.468(11) . ?
N9 C39 1.304(8) . ?
N9 C57 1.416(9) . ?
N10 C40 1.309(9) . ?
N10 C41 1.414(9) . ?
N11 C47 1.262(10) . ?
N11 C48 1.471(10) . ?
N12 C51 1.266(11) . ?
N12 C50 1.487(11) . ?
C1 C2 1.527(9) . ?
C3 C4 1.391(11) . ?
C3 C8 1.407(11) . ?
C4 C5 1.382(11) . ?
C5 C6 1.338(13) . ?
C6 C7 1.318(12) . ?
C7 C8 1.411(11) . ?
C8 C9 1.419(11) . ?
C10 C11 1.418(14) . ?
C11 C12 1.479(14) . ?
C13 C14 1.439(11) . ?
C14 C15 1.381(10) . ?
C14 C19 1.391(10) . ?
C15 C16 1.369(11) . ?
C16 C17 1.363(11) . ?
C17 C18 1.380(10) . ?
C18 C19 1.383(10) . ?
C20 C21 1.515(10) . ?
C22 C23 1.379(11) . ?
C22 C27 1.413(10) . ?
C23 C24 1.373(11) . ?
C24 C25 1.365(12) . ?
C25 C26 1.357(12) . ?
C26 C27 1.416(11) . ?
C27 C28 1.427(12) . ?
C29 C30 1.499(14) . ?
C30 C31 1.494(14) . ?
C32 C33 1.432(12) . ?
C33 C34 1.376(11) . ?
C33 C38 1.398(10) . ?
C34 C35 1.377(12) . ?
C35 C36 1.366(11) . ?
C36 C37 1.368(10) . ?
C37 C38 1.374(10) . ?
C39 C40 1.510(9) . ?
C41 C42 1.379(10) . ?
C41 C46 1.410(10) . ?
C42 C43 1.359(10) . ?
C43 C44 1.377(11) . ?
C44 C45 1.350(11) . ?
C45 C46 1.369(11) . ?
C46 C47 1.462(11) . ?
C48 C49 1.493(13) . ?
C49 C50 1.487(13) . ?
C51 C52 1.444(12) . ?
C52 C57 1.403(10) . ?
C52 C53 1.407(11) . ?
C53 C54 1.371(12) . ?
C54 C55 1.364(11) . ?
C55 C56 1.390(10) . ?
C56 C57 1.388(10) . ?
N13 C58 1.102(12) . ?
C58 C59 1.435(15) . ?
N14 C61 1.023(14) . ?
C60 C61 1.393(15) . ?
N15 C63 1.03(3) . ?
C62 C63 1.29(2) . ?
Cl1 O9 1.374(7) . ?
Cl1 O10 1.388(8) . ?
Cl1 O8 1.412(8) . ?
Cl1 O7 1.427(6) . ?
Cl2 O14 1.258(14) . ?
Cl2 O11 1.278(10) . ?
Cl2 O12 1.282(10) . ?
Cl2 O13 1.306(9) . ?
Cl3 O17 1.235(13) . ?
Cl3 O18 1.360(11) . ?
Cl3 O15 1.371(8) . ?
Cl3 O16 1.399(12) . ?
