#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:55:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179084 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304678.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_4304678
loop_
_publ_author_name
'Olha Sereda'
'Joan Ribas'
'Helen Stoeckli-Evans'
_publ_section_title
;
New 3D and Chiral 1D CuIICrIII Coordination Polymers Exhibiting
Ferromagnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5107
_journal_page_last               5113
_journal_paper_doi               10.1021/ic702234y
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C36 H56 Cr2 Cu2 N20, C12 H32 Cu N4 O2, 2.25(H2 O)'
_chemical_formula_sum            'C48 H93 Cr2 Cu3 N24 O4.25'
_chemical_formula_weight         1369.08
_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                104.632(8)
_cell_angle_beta                 98.429(8)
_cell_angle_gamma                97.375(8)
_cell_formula_units_Z            1
_cell_length_a                   8.5435(8)
_cell_length_b                   12.6309(12)
_cell_length_c                   16.1711(17)
_cell_measurement_reflns_used    10513
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      1.69
_cell_volume                     1645.1(3)
_computing_cell_refinement       'X-Area V1.26'
_computing_data_collection       'X-Area V1.26 (STOE, 2005)'
_computing_data_reduction        'X-RED32 V1.26 (STOE, 2005)'
_computing_molecular_graphics    'PLATON  (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'STOE IPDS-2'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8017
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  1.0408
_exptl_absorpt_correction_T_min  0.7601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            dark_violet
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         7760
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0272P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                6466
_reflns_number_total             7760
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic702234y-file003.cif
_cod_data_source_block           cpd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4304678
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 0.93087(9) 0.18925(6) 0.80432(6) 0.02646(18) Uani 1 1 d . . .
Cu2 Cu 0.40938(10) 0.17153(7) 0.29470(7) 0.02297(14) Uani 1 1 d . . .
Cr1 Cr 0.87670(10) 0.03660(7) 0.47234(6) 0.0213(3) Uani 1 1 d . . .
Cr2 Cr 0.94381(9) 0.31134(7) 1.12846(6) 0.0211(3) Uani 1 1 d . . .
N1 N 0.9797(6) 0.0369(4) 0.7529(4) 0.0303(13) Uani 1 1 d . . .
H1A H 1.0036 0.0317 0.6985 0.036 Uiso 1 1 calc R . .
H1B H 1.0669 0.0245 0.7875 0.036 Uiso 1 1 calc R . .
N2 N 0.7398(6) 0.1075(4) 0.8338(4) 0.0312(14) Uani 1 1 d . . .
H2A H 0.7278 0.1417 0.8893 0.037 Uiso 1 1 calc R . .
H2B H 0.6482 0.1074 0.7958 0.037 Uiso 1 1 calc R . .
N3 N 0.8868(7) 0.3437(4) 0.8537(4) 0.0331(13) Uani 1 1 d . . .
H3A H 0.7784 0.3447 0.8426 0.040 Uiso 1 1 calc R . .
H3B H 0.9228 0.3670 0.9129 0.040 Uiso 1 1 calc R . .
N4 N 1.1254(6) 0.2670(4) 0.7748(4) 0.0301(14) Uani 1 1 d . . .
H4A H 1.2154 0.2426 0.7965 0.036 Uiso 1 1 calc R . .
H4B H 1.1159 0.2510 0.7154 0.036 Uiso 1 1 calc R . .
N5 N 0.4824(6) 0.1282(4) 0.1791(4) 0.0211(12) Uani 1 1 d . . .
H5A H 0.5183 0.1910 0.1636 0.025 Uiso 1 1 calc R . .
H5B H 0.5658 0.0894 0.1836 0.025 Uiso 1 1 calc R . .
N6 N 0.2090(6) 0.0582(4) 0.2345(4) 0.0233(13) Uani 1 1 d . . .
H6A H 0.1793 0.0167 0.2708 0.028 Uiso 1 1 calc R . .
H6B H 0.1255 0.0933 0.2198 0.028 Uiso 1 1 calc R . .
N7 N 0.3327(6) 0.2197(4) 0.4062(4) 0.0241(13) Uani 1 1 d . . .
H7A H 0.2278 0.2301 0.3954 0.029 Uiso 1 1 calc R . .
H7B H 0.3372 0.1660 0.4353 0.029 Uiso 1 1 calc R . .
N8 N 0.6119(6) 0.2802(4) 0.3587(4) 0.0225(13) Uani 1 1 d . . .
H8A H 0.7005 0.2477 0.3494 0.027 Uiso 1 1 calc R . .
H8B H 0.6188 0.3419 0.3381 0.027 Uiso 1 1 calc R . .
N13 N 0.7786(7) 0.1782(5) 0.6452(5) 0.0363(15) Uani 1 1 d . . .
N14 N 0.9917(7) 0.2574(5) 0.4178(5) 0.0395(17) Uani 1 1 d . . .
N15 N 1.2108(8) 0.0832(6) 0.6062(5) 0.0476(19) Uani 1 1 d . . .
N16 N 1.0342(8) -0.1144(6) 0.3263(5) 0.0392(18) Uani 1 1 d . . .
N17 N 0.7526(7) -0.1909(5) 0.5172(4) 0.0376(17) Uani 1 1 d . . .
N18 N 0.5316(7) 0.0198(4) 0.3516(4) 0.0284(15) Uani 1 1 d . . .
N19 N 0.2930(7) 0.3309(4) 0.2449(4) 0.0298(16) Uani 1 1 d . . .
N20 N 0.8258(7) 0.0864(5) 1.1759(5) 0.0442(19) Uani 1 1 d . . .
N21 N 1.0602(7) 0.5362(5) 1.0793(5) 0.0406(18) Uani 1 1 d . . .
N22 N 0.7943(8) 0.4638(6) 1.2773(5) 0.0408(18) Uani 1 1 d . . .
N23 N 0.6087(7) 0.2623(6) 0.9942(5) 0.0459(19) Uani 1 1 d . . .
N24 N 1.0713(7) 0.1814(5) 0.9615(5) 0.0388(16) Uani 1 1 d . . .
C1 C 0.8361(7) -0.0470(4) 0.7467(4) 0.0294(14) Uani 1 1 d . . .
H1 H 0.7552 -0.0480 0.6950 0.035 Uiso 1 1 calc R . .
C2 C 0.8741(9) -0.1647(5) 0.7354(5) 0.0376(18) Uani 1 1 d . . .
H2C H 0.9591 -0.1652 0.7839 0.045 Uiso 1 1 calc R . .
H2D H 0.9134 -0.1894 0.6802 0.045 Uiso 1 1 calc R . .
C3 C 0.7208(9) -0.2436(5) 0.7342(5) 0.057(2) Uani 1 1 d . . .
H3C H 0.6400 -0.2480 0.6823 0.068 Uiso 1 1 calc R . .
H3D H 0.7458 -0.3190 0.7299 0.068 Uiso 1 1 calc R . .
C4 C 0.6518(12) -0.2049(6) 0.8148(6) 0.069(3) Uani 1 1 d . . .
H4C H 0.7302 -0.2037 0.8667 0.083 Uiso 1 1 calc R . .
H4D H 0.5531 -0.2571 0.8121 0.083 Uiso 1 1 calc R . .
C5 C 0.6117(10) -0.0871(6) 0.8227(6) 0.064(3) Uani 1 1 d . . .
H5C H 0.5309 -0.0882 0.7718 0.077 Uiso 1 1 calc R . .
H5D H 0.5667 -0.0617 0.8759 0.077 Uiso 1 1 calc R . .
C6 C 0.7657(8) -0.0085(5) 0.8270(4) 0.0353(16) Uani 1 1 d . . .
H6 H 0.8453 -0.0083 0.8790 0.042 Uiso 1 1 calc R . .
C7 C 0.9736(7) 0.4165(5) 0.8107(4) 0.0334(15) Uani 1 1 d . . .
H7 H 0.9188 0.3967 0.7485 0.040 Uiso 1 1 calc R . .
C8 C 0.9782(11) 0.5407(5) 0.8502(5) 0.046(2) Uani 1 1 d . . .
H8C H 1.0270 0.5621 0.9128 0.055 Uiso 1 1 calc R . .
H8D H 0.8675 0.5571 0.8448 0.055 Uiso 1 1 calc R . .
C9 C 1.0776(9) 0.6078(5) 0.8025(5) 0.051(2) Uani 1 1 d . . .
H9A H 1.0224 0.5915 0.7412 0.061 Uiso 1 1 calc R . .
H9B H 1.0850 0.6882 0.8301 0.061 Uiso 1 1 calc R . .
C10 C 1.2445(10) 0.5801(5) 0.8047(6) 0.060(2) Uani 1 1 d . . .
H10A H 1.3029 0.6018 0.8657 0.072 Uiso 1 1 calc R . .
H10B H 1.3041 0.6228 0.7721 0.072 Uiso 1 1 calc R . .
C11 C 1.2376(9) 0.4563(6) 0.7647(6) 0.046(2) Uani 1 1 d . . .
H11A H 1.3480 0.4394 0.7683 0.055 Uiso 1 1 calc R . .
H11B H 1.1860 0.4354 0.7026 0.055 Uiso 1 1 calc R . .
C12 C 1.1422(7) 0.3889(4) 0.8128(4) 0.0357(16) Uani 1 1 d . . .
H12 H 1.1984 0.4085 0.8748 0.043 Uiso 1 1 calc R . .
C13 C 0.3455(6) 0.0581(4) 0.1115(4) 0.0189(12) Uani 1 1 d . . .
H13 H 0.2760 0.1082 0.0917 0.023 Uiso 1 1 calc R . .
C14 C 0.3965(8) -0.0116(5) 0.0328(4) 0.0292(17) Uani 1 1 d . . .
H14A H 0.4701 -0.0594 0.0512 0.035 Uiso 1 1 calc R . .
H14B H 0.4549 0.0374 0.0042 0.035 Uiso 1 1 calc R . .
C15 C 0.2495(8) -0.0841(5) -0.0314(5) 0.0367(17) Uani 1 1 d . . .
H15A H 0.1825 -0.0361 -0.0547 0.044 Uiso 1 1 calc R . .
H15B H 0.2852 -0.1328 -0.0808 0.044 Uiso 1 1 calc R . .
C16 C 0.1495(7) -0.1552(5) 0.0113(4) 0.0365(16) Uani 1 1 d . . .
H16A H 0.0525 -0.1979 -0.0312 0.044 Uiso 1 1 calc R . .
H16B H 0.2127 -0.2088 0.0291 0.044 Uiso 1 1 calc R . .
C17 C 0.0998(8) -0.0845(5) 0.0898(5) 0.0293(18) Uani 1 1 d . . .
H17A H 0.0384 -0.1328 0.1178 0.035 Uiso 1 1 calc R . .
H17B H 0.0293 -0.0351 0.0715 0.035 Uiso 1 1 calc R . .
C18 C 0.2477(6) -0.0145(4) 0.1551(4) 0.0232(12) Uani 1 1 d . . .
H18 H 0.3163 -0.0661 0.1733 0.028 Uiso 1 1 calc R . .
C19 C 0.4364(6) 0.3255(4) 0.4604(4) 0.0250(13) Uani 1 1 d . . .
H19 H 0.4084 0.3863 0.4346 0.030 Uiso 1 1 calc R . .
C20 C 0.4155(8) 0.3567(6) 0.5529(5) 0.039(2) Uani 1 1 d . . .
H20A H 0.4342 0.2950 0.5785 0.046 Uiso 1 1 calc R . .
H20B H 0.3036 0.3683 0.5551 0.046 Uiso 1 1 calc R . .
C21 C 0.5326(8) 0.4640(5) 0.6077(5) 0.0411(19) Uani 1 1 d . . .
H21A H 0.5060 0.5281 0.5871 0.049 Uiso 1 1 calc R . .
H21B H 0.5220 0.4787 0.6696 0.049 Uiso 1 1 calc R . .
C22 C 0.7037(8) 0.4494(5) 0.5988(4) 0.0416(17) Uani 1 1 d . . .
H22A H 0.7779 0.5192 0.6313 0.050 Uiso 1 1 calc R . .
H22B H 0.7328 0.3899 0.6248 0.050 Uiso 1 1 calc R . .
C23 C 0.7236(8) 0.4197(5) 0.5044(5) 0.0300(18) Uani 1 1 d . . .
H23A H 0.8357 0.4095 0.5011 0.036 Uiso 1 1 calc R . .
H23B H 0.7017 0.4813 0.4792 0.036 Uiso 1 1 calc R . .
C24 C 0.6086(6) 0.3129(4) 0.4515(4) 0.0229(12) Uani 1 1 d . . .
H24 H 0.6363 0.2511 0.4760 0.028 Uiso 1 1 calc R . .
C37 C 0.8058(8) 0.1282(5) 0.5807(5) 0.0279(18) Uani 1 1 d . . .
C38 C 0.9510(7) 0.1782(5) 0.4375(5) 0.0286(18) Uani 1 1 d . . .
C39 C 1.0956(9) 0.0633(6) 0.5549(5) 0.0281(18) Uani 1 1 d . . .
C40 C 0.9706(9) -0.0596(6) 0.3747(6) 0.0307(19) Uani 1 1 d . . .
C41 C 0.7964(8) -0.1096(5) 0.5029(5) 0.0260(17) Uani 1 1 d . . .
C42 C 0.6545(8) 0.0231(5) 0.3939(5) 0.0230(16) Uani 1 1 d . . .
C43 C 0.1681(8) 0.3271(4) 0.2046(5) 0.0211(16) Uani 1 1 d . . .
C44 C 0.8691(7) 0.1661(5) 1.1591(5) 0.0267(17) Uani 1 1 d . . .
C45 C 1.0162(8) 0.4548(6) 1.0942(5) 0.0259(17) Uani 1 1 d . . .
C46 C 0.8500(8) 0.4070(6) 1.2263(5) 0.0264(17) Uani 1 1 d . . .
C47 C 0.7275(8) 0.2831(5) 1.0444(5) 0.0269(18) Uani 1 1 d . . .
C48 C 1.0300(7) 0.2254(5) 1.0234(5) 0.0225(16) Uani 1 1 d . . .
Cu3 Cu 0.40334(11) 0.67548(7) 0.29759(7) 0.02286(14) Uani 1 1 d . . .
O1 O 0.6136(7) 0.6041(4) 0.3784(4) 0.0392(14) Uani 1 1 d . . .
H26 H 0.6877 0.6481 0.4140 0.047 Uiso 1 1 d R . .
H42 H 0.675(10) 0.570(7) 0.339(6) 0.09(3) Uiso 1 1 d . . .
O2 O 0.1948(6) 0.7410(4) 0.2155(4) 0.0315(12) Uani 1 1 d . . .
H29 H 0.1369 0.7820 0.2384 0.038 Uiso 1 1 d R . .
H41 H 0.165(9) 0.694(5) 0.178(5) 0.04(2) Uiso 1 1 d . . .
N9 N 0.5703(7) 0.7704(4) 0.2587(4) 0.0278(15) Uani 1 1 d . . .
H9C H 0.5530 0.8427 0.2712 0.033 Uiso 1 1 calc R . .
H9D H 0.6714 0.7695 0.2871 0.033 Uiso 1 1 calc R . .
N10 N 0.4149(6) 0.5588(4) 0.1877(4) 0.0231(13) Uani 1 1 d . . .
H10C H 0.4369 0.4951 0.2014 0.028 Uiso 1 1 calc R . .
H10D H 0.3172 0.5415 0.1505 0.028 Uiso 1 1 calc R . .
N11 N 0.2413(7) 0.5770(4) 0.3376(4) 0.0237(14) Uani 1 1 d . . .
H11C H 0.1532 0.5474 0.2938 0.028 Uiso 1 1 calc R . .
H11D H 0.2864 0.5194 0.3504 0.028 Uiso 1 1 calc R . .
N12 N 0.3914(6) 0.7902(4) 0.4082(4) 0.0249(14) Uani 1 1 d . . .
H12A H 0.4911 0.8327 0.4326 0.030 Uiso 1 1 calc R . .
H12B H 0.3216 0.8364 0.3962 0.030 Uiso 1 1 calc R . .
C25 C 0.5570(6) 0.7245(4) 0.1638(4) 0.0236(13) Uani 1 1 d . . .
H25 H 0.4544 0.7404 0.1350 0.028 Uiso 1 1 calc R . .
C26 C 0.6918(8) 0.7744(6) 0.1262(6) 0.036(2) Uani 1 1 d . . .
H26A H 0.6937 0.8553 0.1371 0.043 Uiso 1 1 calc R . .
H26B H 0.7963 0.7631 0.1552 0.043 Uiso 1 1 calc R . .
C27 C 0.6680(8) 0.7206(5) 0.0295(5) 0.0397(17) Uani 1 1 d . . .
H27A H 0.7628 0.7482 0.0075 0.048 Uiso 1 1 calc R . .
H27B H 0.5731 0.7430 -0.0001 0.048 Uiso 1 1 calc R . .
C28 C 0.6441(8) 0.5940(6) 0.0062(5) 0.0383(17) Uani 1 1 d . . .
H28A H 0.6183 0.5635 -0.0579 0.046 Uiso 1 1 calc R . .
H28B H 0.7453 0.5710 0.0276 0.046 Uiso 1 1 calc R . .
C29 C 0.5094(9) 0.5465(6) 0.0457(5) 0.0307(17) Uani 1 1 d . . .
H29A H 0.5028 0.4650 0.0336 0.037 Uiso 1 1 calc R . .
H29B H 0.4054 0.5613 0.0191 0.037 Uiso 1 1 calc R . .
C30 C 0.5420(7) 0.6000(5) 0.1442(4) 0.0251(14) Uani 1 1 d . . .
H30 H 0.6462 0.5825 0.1697 0.030 Uiso 1 1 calc R . .
C31 C 0.1908(7) 0.6416(4) 0.4150(4) 0.0247(13) Uani 1 1 d . . .
H31 H 0.1029 0.6800 0.3956 0.030 Uiso 1 1 calc R . .
C32 C 0.1293(9) 0.5717(6) 0.4719(5) 0.032(2) Uani 1 1 d . . .
H32A H 0.0317 0.5186 0.4382 0.038 Uiso 1 1 calc R . .
H32B H 0.2119 0.5282 0.4874 0.038 Uiso 1 1 calc R . .
C33 C 0.0900(8) 0.6412(6) 0.5542(5) 0.046(2) Uani 1 1 d . . .
H33A H 0.0594 0.5925 0.5906 0.056 Uiso 1 1 calc R . .
H33B H -0.0035 0.6762 0.5390 0.056 Uiso 1 1 calc R . .
C34 C 0.2303(8) 0.7314(5) 0.6064(5) 0.0373(18) Uani 1 1 d . . .
H34A H 0.3194 0.6970 0.6285 0.045 Uiso 1 1 calc R . .
H34B H 0.1964 0.7792 0.6569 0.045 Uiso 1 1 calc R . .
C35 C 0.2885(9) 0.8031(6) 0.5477(5) 0.038(2) Uani 1 1 d . . .
H35A H 0.2017 0.8417 0.5290 0.045 Uiso 1 1 calc R . .
H35B H 0.3823 0.8600 0.5811 0.045 Uiso 1 1 calc R . .
C36 C 0.3340(7) 0.7306(4) 0.4695(4) 0.0272(15) Uani 1 1 d . . .
H36 H 0.4212 0.6922 0.4898 0.033 Uiso 1 1 calc R . .
O1W O 0.5026(7) 0.1699(9) 0.7146(5) 0.079(3) Uani 0.75 1 d P . .
O2W O 0.3256(7) 0.1381(6) 0.8687(4) 0.0602(18) Uani 1 1 d . . .
H38 H 0.402(9) 0.185(5) 0.914(5) 0.05(2) Uiso 1 1 d . . .
H39 H 0.274(8) 0.158(5) 0.904(4) 0.029(19) Uiso 1 1 d . . .
O3W O 0.5508(9) 0.3552(6) 0.8414(5) 0.0324(19) Uani 0.50 1 d P . .
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'
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'
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
N2 Cu1 N4 178.3(3) . . ?
N2 Cu1 N1 85.1(2) . . ?
N4 Cu1 N1 93.3(2) . . ?
N2 Cu1 N3 96.7(2) . . ?
N4 Cu1 N3 84.9(2) . . ?
N1 Cu1 N3 178.2(3) . . ?
N7 Cu2 N8 84.2(2) . . ?
N7 Cu2 N5 177.2(3) . . ?
N8 Cu2 N5 95.9(2) . . ?
N7 Cu2 N6 94.7(2) . . ?
N8 Cu2 N6 177.3(3) . . ?
N5 Cu2 N6 85.3(2) . . ?
C38 Cr1 C37 91.3(3) . . ?
C38 Cr1 C40 91.4(3) . . ?
C37 Cr1 C40 172.6(3) . . ?
C38 Cr1 C39 89.2(3) . . ?
C37 Cr1 C39 84.0(3) . . ?
C40 Cr1 C39 89.2(3) . . ?
C38 Cr1 C42 87.8(2) . . ?
C37 Cr1 C42 92.4(3) . . ?
C40 Cr1 C42 94.5(3) . . ?
C39 Cr1 C42 175.3(3) . . ?
C38 Cr1 C41 177.8(3) . . ?
C37 Cr1 C41 90.1(3) . . ?
C40 Cr1 C41 87.4(3) . . ?
C39 Cr1 C41 92.6(3) . . ?
C42 Cr1 C41 90.5(3) . . ?
C47 Cr2 C48 86.3(3) . . ?
C47 Cr2 C46 90.3(3) . . ?
C48 Cr2 C46 174.5(3) . . ?
C47 Cr2 C44 88.4(3) . . ?
C48 Cr2 C44 91.3(3) . . ?
C46 Cr2 C44 93.0(3) . . ?
C47 Cr2 C45 90.4(3) . . ?
C48 Cr2 C45 87.6(3) . . ?
C46 Cr2 C45 88.1(3) . . ?
C44 Cr2 C45 178.5(3) . . ?
C47 Cr2 C43 174.4(3) . 1_656 ?
C48 Cr2 C43 88.4(3) . 1_656 ?
C46 Cr2 C43 95.0(3) . 1_656 ?
C44 Cr2 C43 89.9(2) . 1_656 ?
C45 Cr2 C43 91.2(2) . 1_656 ?
C1 N1 Cu1 108.4(4) . . ?
C1 N1 H1A 110.0 . . ?
Cu1 N1 H1A 110.0 . . ?
C1 N1 H1B 110.0 . . ?
Cu1 N1 H1B 110.0 . . ?
H1A N1 H1B 108.4 . . ?
C6 N2 Cu1 108.1(4) . . ?
C6 N2 H2A 110.1 . . ?
Cu1 N2 H2A 110.1 . . ?
C6 N2 H2B 110.1 . . ?
Cu1 N2 H2B 110.1 . . ?
H2A N2 H2B 108.4 . . ?
C7 N3 Cu1 106.6(4) . . ?
C7 N3 H3A 110.4 . . ?
Cu1 N3 H3A 110.4 . . ?
C7 N3 H3B 110.4 . . ?
Cu1 N3 H3B 110.4 . . ?
H3A N3 H3B 108.6 . . ?
C12 N4 Cu1 109.8(4) . . ?
C12 N4 H4A 109.7 . . ?
Cu1 N4 H4A 109.7 . . ?
C12 N4 H4B 109.7 . . ?
Cu1 N4 H4B 109.7 . . ?
H4A N4 H4B 108.2 . . ?
C13 N5 Cu2 109.3(3) . . ?
C13 N5 H5A 109.8 . . ?
Cu2 N5 H5A 109.8 . . ?
C13 N5 H5B 109.8 . . ?
Cu2 N5 H5B 109.8 . . ?
H5A N5 H5B 108.3 . . ?
C18 N6 Cu2 107.2(3) . . ?
C18 N6 H6A 110.3 . . ?
Cu2 N6 H6A 110.3 . . ?
C18 N6 H6B 110.3 . . ?
Cu2 N6 H6B 110.3 . . ?
H6A N6 H6B 108.5 . . ?
C19 N7 Cu2 109.1(4) . . ?
C19 N7 H7A 109.9 . . ?
Cu2 N7 H7A 109.9 . . ?
C19 N7 H7B 109.9 . . ?
Cu2 N7 H7B 109.9 . . ?
H7A N7 H7B 108.3 . . ?
C24 N8 Cu2 109.4(3) . . ?
C24 N8 H8A 109.8 . . ?
Cu2 N8 H8A 109.8 . . ?
C24 N8 H8B 109.8 . . ?
Cu2 N8 H8B 109.8 . . ?
H8A N8 H8B 108.2 . . ?
N1 C1 C6 107.4(4) . . ?
N1 C1 C2 113.0(5) . . ?
C6 C1 C2 111.9(5) . . ?
N1 C1 H1 108.1 . . ?
C6 C1 H1 108.1 . . ?
C2 C1 H1 108.1 . . ?
C1 C2 C3 108.9(6) . . ?
C1 C2 H2C 109.9 . . ?
C3 C2 H2C 109.9 . . ?
C1 C2 H2D 109.9 . . ?
C3 C2 H2D 109.9 . . ?
H2C C2 H2D 108.3 . . ?
C4 C3 C2 111.5(6) . . ?
C4 C3 H3C 109.3 . . ?
C2 C3 H3C 109.3 . . ?
C4 C3 H3D 109.3 . . ?
C2 C3 H3D 109.3 . . ?
H3C C3 H3D 108.0 . . ?
C3 C4 C5 110.1(7) . . ?
C3 C4 H4C 109.6 . . ?
C5 C4 H4C 109.6 . . ?
C3 C4 H4D 109.6 . . ?
C5 C4 H4D 109.6 . . ?
H4C C4 H4D 108.1 . . ?
C6 C5 C4 108.5(7) . . ?
C6 C5 H5C 110.0 . . ?
C4 C5 H5C 110.0 . . ?
C6 C5 H5D 110.0 . . ?
C4 C5 H5D 110.0 . . ?
H5C C5 H5D 108.4 . . ?
N2 C6 C1 107.5(5) . . ?
N2 C6 C5 112.8(6) . . ?
C1 C6 C5 110.4(5) . . ?
N2 C6 H6 108.7 . . ?
C1 C6 H6 108.7 . . ?
C5 C6 H6 108.7 . . ?
N3 C7 C12 107.1(5) . . ?
N3 C7 C8 114.5(6) . . ?
C12 C7 C8 111.4(5) . . ?
N3 C7 H7 107.9 . . ?
C12 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C7 C8 C9 109.6(6) . . ?
C7 C8 H8C 109.8 . . ?
C9 C8 H8C 109.8 . . ?
C7 C8 H8D 109.8 . . ?
C9 C8 H8D 109.8 . . ?
H8C C8 H8D 108.2 . . ?
C10 C9 C8 111.4(6) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 110.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 110.3(7) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N4 C12 C7 107.4(4) . . ?
N4 C12 C11 113.0(6) . . ?
C7 C12 C11 110.5(5) . . ?
N4 C12 H12 108.6 . . ?
C7 C12 H12 108.6 . . ?
C11 C12 H12 108.6 . . ?
N5 C13 C14 113.7(4) . . ?
N5 C13 C18 107.3(5) . . ?
C14 C13 C18 111.2(4) . . ?
N5 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C18 C13 H13 108.2 . . ?
C13 C14 C15 110.2(5) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.6(6) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 111.1(5) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 110.4(5) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N6 C18 C13 108.6(4) . . ?
N6 C18 C17 113.8(5) . . ?
C13 C18 C17 109.8(5) . . ?
N6 C18 H18 108.1 . . ?
C13 C18 H18 108.1 . . ?
C17 C18 H18 108.1 . . ?
N7 C19 C20 114.0(4) . . ?
N7 C19 C24 106.5(5) . . ?
C20 C19 C24 112.6(5) . . ?
N7 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C24 C19 H19 107.9 . . ?
C19 C20 C21 112.0(6) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 109.2(6) . . ?
C22 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C23 C22 C21 111.8(6) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 110.8(5) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N8 C24 C19 107.1(4) . . ?
N8 C24 C23 115.3(4) . . ?
C19 C24 C23 109.8(5) . . ?
N8 C24 H24 108.2 . . ?
C19 C24 H24 108.2 . . ?
C23 C24 H24 108.2 . . ?
N13 C37 Cr1 174.0(7) . . ?
N14 C38 Cr1 179.6(7) . . ?
N15 C39 Cr1 174.0(7) . . ?
N16 C40 Cr1 173.5(7) . . ?
N17 C41 Cr1 178.1(7) . . ?
N18 C42 Cr1 177.5(6) . . ?
N19 C43 Cr2 176.8(6) . 1_454 ?
N20 C44 Cr2 179.0(6) . . ?
N21 C45 Cr2 176.7(6) . . ?
N22 C46 Cr2 175.7(7) . . ?
N23 C47 Cr2 176.2(7) . . ?
N24 C48 Cr2 175.1(7) . . ?
N9 Cu3 N12 96.7(2) . . ?
N9 Cu3 N10 84.0(2) . . ?
N12 Cu3 N10 179.1(3) . . ?
N9 Cu3 N11 178.1(3) . . ?
N12 Cu3 N11 83.9(2) . . ?
N10 Cu3 N11 95.4(2) . . ?
N9 Cu3 O2 89.3(2) . . ?
N12 Cu3 O2 91.1(2) . . ?
N10 Cu3 O2 89.5(2) . . ?
N11 Cu3 O2 92.5(2) . . ?
H26 O1 H42 98.1 . . ?
Cu3 O2 H29 123.1 . . ?
Cu3 O2 H41 103(6) . . ?
H29 O2 H41 122.9 . . ?
C25 N9 Cu3 107.8(3) . . ?
C25 N9 H9C 110.1 . . ?
Cu3 N9 H9C 110.1 . . ?
C25 N9 H9D 110.1 . . ?
Cu3 N9 H9D 110.1 . . ?
H9C N9 H9D 108.5 . . ?
C30 N10 Cu3 110.5(3) . . ?
C30 N10 H10C 109.6 . . ?
Cu3 N10 H10C 109.6 . . ?
C30 N10 H10D 109.6 . . ?
Cu3 N10 H10D 109.6 . . ?
H10C N10 H10D 108.1 . . ?
C31 N11 Cu3 110.1(3) . . ?
C31 N11 H11C 109.6 . . ?
Cu3 N11 H11C 109.6 . . ?
C31 N11 H11D 109.6 . . ?
Cu3 N11 H11D 109.6 . . ?
H11C N11 H11D 108.1 . . ?
C36 N12 Cu3 108.1(4) . . ?
C36 N12 H12A 110.1 . . ?
Cu3 N12 H12A 110.1 . . ?
C36 N12 H12B 110.1 . . ?
Cu3 N12 H12B 110.1 . . ?
H12A N12 H12B 108.4 . . ?
N9 C25 C30 108.1(4) . . ?
N9 C25 C26 114.6(5) . . ?
C30 C25 C26 111.9(5) . . ?
N9 C25 H25 107.3 . . ?
C30 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
C27 C26 C25 110.3(5) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 113.1(6) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C27 111.7(6) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 109.7(5) . . ?
C28 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N10 C30 C25 108.4(5) . . ?
N10 C30 C29 113.1(4) . . ?
C25 C30 C29 110.4(5) . . ?
N10 C30 H30 108.3 . . ?
C25 C30 H30 108.3 . . ?
C29 C30 H30 108.3 . . ?
N11 C31 C32 113.9(5) . . ?
N11 C31 C36 108.6(4) . . ?
C32 C31 C36 109.2(5) . . ?
N11 C31 H31 108.3 . . ?
C32 C31 H31 108.3 . . ?
C36 C31 H31 108.3 . . ?
C33 C32 C31 112.6(6) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 112.4(6) . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C35 109.7(6) . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C34 109.9(6) . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
N12 C36 C35 114.8(5) . . ?
N12 C36 C31 105.5(5) . . ?
C35 C36 C31 111.4(5) . . ?
N12 C36 H36 108.3 . . ?
C35 C36 H36 108.3 . . ?
C31 C36 H36 108.3 . . ?
H38 O2W H39 78(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 N2 2.000(5) . ?
Cu1 N4 2.001(5) . ?
Cu1 N1 2.017(6) . ?
Cu1 N3 2.018(5) . ?
Cu2 N7 1.986(6) . ?
Cu2 N8 2.024(4) . ?
Cu2 N5 2.024(6) . ?
Cu2 N6 2.026(4) . ?
Cr1 C38 2.059(7) . ?
Cr1 C37 2.060(9) . ?
Cr1 C40 2.066(10) . ?
Cr1 C39 2.067(7) . ?
Cr1 C42 2.084(7) . ?
Cr1 C41 2.088(7) . ?
Cr2 C47 2.059(7) . ?
Cr2 C48 2.061(8) . ?
Cr2 C46 2.064(9) . ?
Cr2 C44 2.066(6) . ?
Cr2 C45 2.072(7) . ?
Cr2 C43 2.077(7) 1_656 ?
N1 C1 1.489(6) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N2 C6 1.489(9) . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
N3 C7 1.476(7) . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9200 . ?
N4 C12 1.485(8) . ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 C13 1.489(7) . ?
N5 H5A 0.9200 . ?
N5 H5B 0.9200 . ?
N6 C18 1.487(8) . ?
N6 H6A 0.9200 . ?
N6 H6B 0.9200 . ?
N7 C19 1.488(7) . ?
N7 H7A 0.9200 . ?
N7 H7B 0.9200 . ?
N8 C24 1.458(8) . ?
N8 H8A 0.9200 . ?
N8 H8B 0.9200 . ?
N13 C37 1.148(9) . ?
N14 C38 1.152(8) . ?
N15 C39 1.145(9) . ?
N16 C40 1.155(10) . ?
N17 C41 1.138(8) . ?
N18 C42 1.156(8) . ?
N19 C43 1.154(9) . ?
N20 C44 1.139(8) . ?
N21 C45 1.144(8) . ?
N22 C46 1.151(10) . ?
N23 C47 1.159(9) . ?
N24 C48 1.144(10) . ?
C1 C6 1.506(9) . ?
C1 C2 1.533(9) . ?
C1 H1 1.0000 . ?
C2 C3 1.535(8) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.504(11) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4 C5 1.547(13) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 C6 1.525(8) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C6 H6 1.0000 . ?
C7 C12 1.523(9) . ?
C7 C8 1.529(9) . ?
C7 H7 1.0000 . ?
C8 C9 1.541(10) . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C9 C10 1.509(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.524(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C13 C14 1.509(9) . ?
C13 C18 1.529(7) . ?
C13 H13 1.0000 . ?
C14 C15 1.529(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.517(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.508(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 1.0000 . ?
C19 C20 1.491(10) . ?
C19 C24 1.524(8) . ?
C19 H19 1.0000 . ?
C20 C21 1.552(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.532(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 1.0000 . ?
C43 Cr2 2.077(7) 1_454 ?
Cu3 N9 2.019(5) . ?
Cu3 N12 2.023(6) . ?
Cu3 N10 2.026(6) . ?
Cu3 N11 2.028(5) . ?
Cu3 O2 2.421(6) . ?
O1 H26 0.8261 . ?
O1 H42 0.94(10) . ?
O2 H29 0.8200 . ?
O2 H41 0.72(7) . ?
N9 C25 1.478(8) . ?
N9 H9C 0.9200 . ?
N9 H9D 0.9200 . ?
N10 C30 1.487(8) . ?
N10 H10C 0.9200 . ?
N10 H10D 0.9200 . ?
N11 C31 1.466(8) . ?
N11 H11C 0.9200 . ?
N11 H11D 0.9200 . ?
N12 C36 1.487(8) . ?
N12 H12A 0.9200 . ?
N12 H12B 0.9200 . ?
C25 C30 1.508(8) . ?
C25 C26 1.519(8) . ?
C25 H25 1.0000 . ?
C26 C27 1.511(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.526(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.525(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.533(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C31 C32 1.529(8) . ?
C31 C36 1.538(8) . ?
C31 H31 1.0000 . ?
C32 C33 1.507(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.521(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.557(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.497(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36 1.0000 . ?
O2W H38 0.93(7) . ?
O2W H39 0.78(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O2W 0.92 2.46 3.174(8) 134.6 1_655
N4 H4A O2W 0.92 2.18 3.014(9) 149.8 1_655
N5 H5B N20 0.92 2.25 3.052(8) 145.8 1_554
N6 H6A N16 0.92 2.37 3.261(8) 161.8 1_455
N6 H6B N20 0.92 2.54 3.362(8) 149.1 1_454
N7 H7A N14 0.92 2.16 3.037(9) 159.9 1_455
N8 H8B N22 0.92 2.49 3.279(7) 144.3 1_554
O1 H26 N17 0.83 2.23 2.940(8) 144.9 1_565
O1 H42 N22 0.94(10) 1.95(10) 2.860(11) 161(7) 1_554
O2 H29 N16 0.82 2.06 2.853(11) 164.2 1_465
O2 H41 N21 0.72(7) 2.20(7) 2.912(8) 170(7) 1_454
N9 H9C N18 0.92 2.33 3.210(8) 160.1 1_565
N10 H10D N21 0.92 2.31 3.210(8) 166.2 1_454
N12 H12A N17 0.92 2.54 3.269(8) 137.0 1_565
O2W H39 N24 0.78(7) 2.11(7) 2.848(10) 160(6) 1_455
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
N2 Cu1 N1 C1 12.5(4) . . . . ?
N4 Cu1 N1 C1 -168.2(4) . . . . ?
N3 Cu1 N1 C1 -150(9) . . . . ?
N4 Cu1 N2 C6 -8(10) . . . . ?
N1 Cu1 N2 C6 16.4(4) . . . . ?
N3 Cu1 N2 C6 -164.1(4) . . . . ?
N2 Cu1 N3 C7 -158.4(4) . . . . ?
N4 Cu1 N3 C7 22.3(4) . . . . ?
N1 Cu1 N3 C7 4(9) . . . . ?
N2 Cu1 N4 C12 -150(10) . . . . ?
N1 Cu1 N4 C12 -173.8(4) . . . . ?
N3 Cu1 N4 C12 6.7(4) . . . . ?
N7 Cu2 N5 C13 -79(4) . . . . ?
N8 Cu2 N5 C13 -171.7(4) . . . . ?
N6 Cu2 N5 C13 10.7(4) . . . . ?
N7 Cu2 N6 C18 -165.3(4) . . . . ?
N8 Cu2 N6 C18 -99(7) . . . . ?
N5 Cu2 N6 C18 17.5(4) . . . . ?
N8 Cu2 N7 C19 16.8(4) . . . . ?
N5 Cu2 N7 C19 -76(4) . . . . ?
N6 Cu2 N7 C19 -165.7(4) . . . . ?
N7 Cu2 N8 C24 13.0(4) . . . . ?
N5 Cu2 N8 C24 -169.9(4) . . . . ?
N6 Cu2 N8 C24 -54(7) . . . . ?
Cu1 N1 C1 C6 -38.5(6) . . . . ?
Cu1 N1 C1 C2 -162.4(5) . . . . ?
N1 C1 C2 C3 177.3(5) . . . . ?
C6 C1 C2 C3 55.9(7) . . . . ?
C1 C2 C3 C4 -56.1(9) . . . . ?
C2 C3 C4 C5 59.1(10) . . . . ?
C3 C4 C5 C6 -59.5(9) . . . . ?
Cu1 N2 C6 C1 -41.9(5) . . . . ?
Cu1 N2 C6 C5 -163.8(5) . . . . ?
N1 C1 C6 N2 53.2(6) . . . . ?
C2 C1 C6 N2 177.7(5) . . . . ?
N1 C1 C6 C5 176.6(6) . . . . ?
C2 C1 C6 C5 -58.9(8) . . . . ?
C4 C5 C6 N2 179.4(6) . . . . ?
C4 C5 C6 C1 59.1(9) . . . . ?
Cu1 N3 C7 C12 -46.3(5) . . . . ?
Cu1 N3 C7 C8 -170.3(5) . . . . ?
N3 C7 C8 C9 177.7(6) . . . . ?
C12 C7 C8 C9 56.0(8) . . . . ?
C7 C8 C9 C10 -56.1(8) . . . . ?
C8 C9 C10 C11 57.5(8) . . . . ?
C9 C10 C11 C12 -57.7(8) . . . . ?
Cu1 N4 C12 C7 -33.6(6) . . . . ?
Cu1 N4 C12 C11 -155.7(5) . . . . ?
N3 C7 C12 N4 53.1(6) . . . . ?
C8 C7 C12 N4 179.0(5) . . . . ?
N3 C7 C12 C11 176.7(5) . . . . ?
C8 C7 C12 C11 -57.3(7) . . . . ?
C10 C11 C12 N4 177.8(6) . . . . ?
C10 C11 C12 C7 57.4(8) . . . . ?
Cu2 N5 C13 C14 -159.4(4) . . . . ?
Cu2 N5 C13 C18 -36.0(5) . . . . ?
N5 C13 C14 C15 177.8(5) . . . . ?
C18 C13 C14 C15 56.5(7) . . . . ?
C13 C14 C15 C16 -55.3(8) . . . . ?
C14 C15 C16 C17 56.0(8) . . . . ?
C15 C16 C17 C18 -57.1(7) . . . . ?
Cu2 N6 C18 C13 -42.1(5) . . . . ?
Cu2 N6 C18 C17 -164.8(4) . . . . ?
N5 C13 C18 N6 52.0(6) . . . . ?
C14 C13 C18 N6 176.9(5) . . . . ?
N5 C13 C18 C17 177.1(5) . . . . ?
C14 C13 C18 C17 -58.0(7) . . . . ?
C16 C17 C18 N6 179.8(5) . . . . ?
C16 C17 C18 C13 57.7(7) . . . . ?
Cu2 N7 C19 C20 -166.8(5) . . . . ?
Cu2 N7 C19 C24 -42.0(5) . . . . ?
N7 C19 C20 C21 176.9(6) . . . . ?
C24 C19 C20 C21 55.5(7) . . . . ?
C19 C20 C21 C22 -54.7(8) . . . . ?
C20 C21 C22 C23 56.1(8) . . . . ?
C21 C22 C23 C24 -58.1(8) . . . . ?
Cu2 N8 C24 C19 -39.1(5) . . . . ?
Cu2 N8 C24 C23 -161.6(4) . . . . ?
N7 C19 C24 N8 53.2(6) . . . . ?
C20 C19 C24 N8 178.8(4) . . . . ?
N7 C19 C24 C23 179.0(5) . . . . ?
C20 C19 C24 C23 -55.4(6) . . . . ?
C22 C23 C24 N8 176.8(6) . . . . ?
C22 C23 C24 C19 55.8(7) . . . . ?
C38 Cr1 C37 N13 -102(5) . . . . ?
C40 Cr1 C37 N13 10(6) . . . . ?
C39 Cr1 C37 N13 -12(5) . . . . ?
C42 Cr1 C37 N13 171(5) . . . . ?
C41 Cr1 C37 N13 80(5) . . . . ?
C37 Cr1 C38 N14 -81(100) . . . . ?
C40 Cr1 C38 N14 105(100) . . . . ?
C39 Cr1 C38 N14 -165(100) . . . . ?
C42 Cr1 C38 N14 11(100) . . . . ?
C41 Cr1 C38 N14 48(100) . . . . ?
C38 Cr1 C39 N15 91(6) . . . . ?
C37 Cr1 C39 N15 0(6) . . . . ?
C40 Cr1 C39 N15 -178(6) . . . . ?
C42 Cr1 C39 N15 40(9) . . . . ?
C41 Cr1 C39 N15 -90(6) . . . . ?
C38 Cr1 C40 N16 109(5) . . . . ?
C37 Cr1 C40 N16 -3(6) . . . . ?
C39 Cr1 C40 N16 20(5) . . . . ?
C42 Cr1 C40 N16 -163(5) . . . . ?
C41 Cr1 C40 N16 -73(5) . . . . ?
C38 Cr1 C41 N17 31(25) . . . . ?
C37 Cr1 C41 N17 160(20) . . . . ?
C40 Cr1 C41 N17 -27(20) . . . . ?
C39 Cr1 C41 N17 -116(20) . . . . ?
C42 Cr1 C41 N17 68(20) . . . . ?
C38 Cr1 C42 N18 -41(14) . . . . ?
C37 Cr1 C42 N18 50(14) . . . . ?
C40 Cr1 C42 N18 -132(14) . . . . ?
C39 Cr1 C42 N18 10(16) . . . . ?
C41 Cr1 C42 N18 140(14) . . . . ?
C47 Cr2 C44 N20 -39(38) . . . . ?
C48 Cr2 C44 N20 -125(38) . . . . ?
C46 Cr2 C44 N20 52(38) . . . . ?
C45 Cr2 C44 N20 -81(41) . . . . ?
C43 Cr2 C44 N20 147(38) 1_656 . . . ?
C47 Cr2 C45 N21 147(12) . . . . ?
C48 Cr2 C45 N21 -126(12) . . . . ?
C46 Cr2 C45 N21 57(12) . . . . ?
C44 Cr2 C45 N21 -170(10) . . . . ?
C43 Cr2 C45 N21 -38(12) 1_656 . . . ?
C47 Cr2 C46 N22 -50(7) . . . . ?
C48 Cr2 C46 N22 3(9) . . . . ?
C44 Cr2 C46 N22 -138(7) . . . . ?
C45 Cr2 C46 N22 41(7) . . . . ?
C43 Cr2 C46 N22 132(7) 1_656 . . . ?
C48 Cr2 C47 N23 21(10) . . . . ?
C46 Cr2 C47 N23 -163(10) . . . . ?
C44 Cr2 C47 N23 -71(10) . . . . ?
C45 Cr2 C47 N23 108(10) . . . . ?
C43 Cr2 C47 N23 1(12) 1_656 . . . ?
C47 Cr2 C48 N24 39(6) . . . . ?
C46 Cr2 C48 N24 -14(7) . . . . ?
C44 Cr2 C48 N24 128(6) . . . . ?
C45 Cr2 C48 N24 -51(6) . . . . ?
C43 Cr2 C48 N24 -143(6) 1_656 . . . ?
N12 Cu3 N9 C25 -158.1(4) . . . . ?
N10 Cu3 N9 C25 22.5(4) . . . . ?
N11 Cu3 N9 C25 94(9) . . . . ?
O2 Cu3 N9 C25 -67.1(4) . . . . ?
N9 Cu3 N10 C30 4.5(4) . . . . ?
N12 Cu3 N10 C30 -139(18) . . . . ?
N11 Cu3 N10 C30 -173.7(4) . . . . ?
O2 Cu3 N10 C30 93.9(4) . . . . ?
N9 Cu3 N11 C31 115(9) . . . . ?
N12 Cu3 N11 C31 6.4(4) . . . . ?
N10 Cu3 N11 C31 -174.1(4) . . . . ?
O2 Cu3 N11 C31 -84.4(4) . . . . ?
N9 Cu3 N12 C36 -155.3(4) . . . . ?
N10 Cu3 N12 C36 -12(18) . . . . ?
N11 Cu3 N12 C36 22.9(4) . . . . ?
O2 Cu3 N12 C36 115.3(4) . . . . ?
Cu3 N9 C25 C30 -44.9(6) . . . . ?
Cu3 N9 C25 C26 -170.4(5) . . . . ?
N9 C25 C26 C27 179.2(6) . . . . ?
C30 C25 C26 C27 55.7(7) . . . . ?
C25 C26 C27 C28 -52.5(8) . . . . ?
C26 C27 C28 C29 53.3(8) . . . . ?
C27 C28 C29 C30 -54.7(8) . . . . ?
Cu3 N10 C30 C25 -30.1(5) . . . . ?
Cu3 N10 C30 C29 -152.9(5) . . . . ?
N9 C25 C30 N10 49.4(6) . . . . ?
C26 C25 C30 N10 176.5(5) . . . . ?
N9 C25 C30 C29 173.8(5) . . . . ?
C26 C25 C30 C29 -59.1(7) . . . . ?
C28 C29 C30 N10 179.5(6) . . . . ?
C28 C29 C30 C25 57.8(7) . . . . ?
Cu3 N11 C31 C32 -155.4(5) . . . . ?
Cu3 N11 C31 C36 -33.5(6) . . . . ?
N11 C31 C32 C33 175.8(5) . . . . ?
C36 C31 C32 C33 54.2(8) . . . . ?
C31 C32 C33 C34 -54.2(8) . . . . ?
C32 C33 C34 C35 54.4(8) . . . . ?
C33 C34 C35 C36 -57.3(8) . . . . ?
Cu3 N12 C36 C35 -168.8(5) . . . . ?
Cu3 N12 C36 C31 -45.8(5) . . . . ?
C34 C35 C36 N12 179.8(5) . . . . ?
C34 C35 C36 C31 60.0(7) . . . . ?
N11 C31 C36 N12 52.3(6) . . . . ?
C32 C31 C36 N12 177.0(6) . . . . ?
N11 C31 C36 C35 177.4(5) . . . . ?
C32 C31 C36 C35 -57.8(7) . . . . ?
