#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311037.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_4311037
loop_
_publ_author_name
'Hui-Zhong Kou'
'Yun-Bo Jiang'
'Bei Chuan Zhou'
'Ru-Ji Wang'
_publ_section_title
;
 Cyano-Bridged 2D CuII-CrIII Coordination Polymers: Structural Evidence
 for Formation of a Polymeric Macrocyclic Metallic Compound
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3271
_journal_page_last               3276
_journal_paper_doi               10.1021/ic049857d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H71 Cr2 Cu3 N28 O3.5'
_chemical_formula_weight         1246.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 109.048(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.066(9)
_cell_length_b                   31.371(13)
_cell_length_c                   9.250(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5778(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15X15microns
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0836
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12033
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  1.194
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                2516
_reflns_number_total             5138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049857dsi20040203_072954_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_formula_sum        'C36 H71 Cr2 Cu3 N28 O3.50'
_cod_database_code               4311037
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cr1 Cr 0.5000 0.0000 0.0000 0.0332(6) Uani 1 4 d S . .
C1 C 0.4357(5) 0.0000 0.1309(12) 0.040(3) Uani 1 2 d S . .
N1 N 0.3993(5) 0.0000 0.1979(11) 0.052(3) Uani 1 2 d S . .
C3 C 0.4160(6) 0.0000 -0.1949(14) 0.046(3) Uani 1 2 d S . .
N3 N 0.3678(5) 0.0000 -0.3042(13) 0.065(3) Uani 1 2 d S . .
C2 C 0.5000 0.0655(4) 0.0000 0.053(3) Uani 1 2 d S . .
N2 N 0.5000 0.1027(4) 0.0000 0.089(4) Uani 1 2 d S . .
Cu2 Cu 0.26683(5) 0.09290(3) 0.35762(12) 0.0525(3) Uani 1 1 d . . .
Cr3 Cr 0.2500 0.2500 0.5000 0.0536(5) Uani 1 2 d S . .
N11 N 0.3358(3) 0.0953(2) 0.5717(7) 0.0489(16) Uani 1 1 d . . .
H11C H 0.3492 0.0681 0.6005 0.059 Uiso 1 1 calc R . .
N12 N 0.3362(3) 0.0834(2) 0.2584(7) 0.0472(17) Uani 1 1 d . . .
H12C H 0.3492 0.0556 0.2731 0.057 Uiso 1 1 calc R . .
N14 N 0.1999(3) 0.0988(2) 0.4696(9) 0.069(2) Uani 1 1 d . . .
H14A H 0.1802 0.1246 0.4505 0.083 Uiso 1 1 calc R . .
H14D H 0.1677 0.0789 0.4366 0.083 Uiso 1 1 calc R . .
N13 N 0.2002(4) 0.0839(3) 0.1469(8) 0.078(2) Uani 1 1 d . . .
H13A H 0.1686 0.0650 0.1507 0.094 Uiso 1 1 calc R . .
H13D H 0.1797 0.1087 0.1098 0.094 Uiso 1 1 calc R . .
N15 N 0.4301(3) 0.1050(2) 0.4810(8) 0.0500(17) Uani 1 1 d . . .
C17 C 0.4694(4) 0.0657(3) 0.5288(9) 0.054(2) Uani 1 1 d . . .
H17A H 0.4412 0.0412 0.4875 0.064 Uiso 1 1 calc R . .
H17B H 0.4847 0.0636 0.6394 0.064 Uiso 1 1 calc R . .
C13 C 0.3967(4) 0.1204(3) 0.5775(9) 0.054(2) Uani 1 1 d . . .
H13B H 0.3835 0.1497 0.5502 0.065 Uiso 1 1 calc R . .
H13C H 0.4274 0.1203 0.6817 0.065 Uiso 1 1 calc R . .
N7 N 0.2694(4) 0.1673(3) 0.3152(9) 0.071(2) Uani 1 1 d . . .
C7 C 0.2638(4) 0.1978(3) 0.3730(10) 0.056(2) Uani 1 1 d . . .
C11 C 0.2339(5) 0.0939(3) 0.6343(11) 0.077(3) Uani 1 1 d . . .
H11A H 0.2086 0.1085 0.6902 0.092 Uiso 1 1 calc R . .
H11B H 0.2363 0.0639 0.6613 0.092 Uiso 1 1 calc R . .
C14 C 0.3970(5) 0.1102(3) 0.3210(10) 0.060(2) Uani 1 1 d . . .
H14B H 0.4284 0.1034 0.2676 0.072 Uiso 1 1 calc R . .
H14C H 0.3843 0.1399 0.3007 0.072 Uiso 1 1 calc R . .
C16 C 0.2372(6) 0.0678(4) 0.0480(11) 0.099(4) Uani 1 1 d . . .
H16A H 0.2124 0.0737 -0.0584 0.119 Uiso 1 1 calc R . .
H16B H 0.2434 0.0372 0.0604 0.119 Uiso 1 1 calc R . .
C6 C 0.1787(5) 0.2136(3) 0.5494(12) 0.077(3) Uani 1 1 d . . .
C12 C 0.3011(5) 0.1115(3) 0.6757(10) 0.076(3) Uani 1 1 d . . .
H12A H 0.3264 0.1037 0.7801 0.091 Uiso 1 1 calc R . .
H12B H 0.2986 0.1424 0.6696 0.091 Uiso 1 1 calc R . .
C8 C 0.3284(7) 0.2314(3) 0.6831(13) 0.094(4) Uani 1 1 d . . .
C15 C 0.3048(5) 0.0901(3) 0.0946(10) 0.074(3) Uani 1 1 d . . .
H15A H 0.3327 0.0783 0.0391 0.089 Uiso 1 1 calc R . .
H15B H 0.2989 0.1203 0.0722 0.089 Uiso 1 1 calc R . .
N6 N 0.1347(5) 0.1933(3) 0.5585(12) 0.112(4) Uani 1 1 d . . .
N8 N 0.3792(7) 0.2237(4) 0.7792(15) 0.151(5) Uani 1 1 d . . .
Cr2 Cr 0.0000 0.0000 0.0000 0.0592(8) Uani 1 4 d SD . .
C5 C 0.0730(8) 0.0000 -0.0996(19) 0.086(5) Uani 1 2 d S . .
Cu1 Cu 0.0000 0.19243(5) 0.5000 0.0872(6) Uani 1 2 d S . .
N20 N 0.0067(5) 0.2393(4) 0.6451(13) 0.109(4) Uani 1 1 d . . .
H20A H -0.0350 0.2424 0.6528 0.131 Uiso 1 1 calc R . .
O1 O 0.2636(5) 0.0000 -0.5943(11) 0.098(3) Uani 1 2 d S . .
N5 N 0.1111(8) 0.0000 -0.1648(18) 0.128(6) Uani 1 2 d S . .
C21 C 0.0216(8) 0.2789(4) 0.5817(15) 0.135(6) Uani 1 1 d . . .
H21A H 0.0687 0.2802 0.5901 0.162 Uiso 1 1 calc R . .
H21B H 0.0112 0.3032 0.6351 0.162 Uiso 1 1 calc R . .
N21 N 0.0104(7) 0.1415(6) 0.6377(15) 0.122(5) Uani 1 1 d . . .
H21A H -0.0296 0.1376 0.6536 0.147 Uiso 1 1 calc R . .
N4 N 0.0681(9) 0.0756(7) 0.227(3) 0.366(18) Uani 1 1 d D . .
O3 O 0.1417(9) 0.0000 -0.459(2) 0.088(6) Uani 0.50 2 d SP . .
O5 O 0.1802(17) 0.1759(11) 0.932(4) 0.124(11) Uiso 0.25 1 d P . .
O4 O 0.240(2) 0.2389(12) -0.024(5) 0.130(12) Uiso 0.25 1 d P . .
O2 O 0.4184(9) 0.1746(5) 1.0553(16) 0.117(6) Uani 0.50 1 d P . .
C25 C -0.0159(12) 0.1843(7) 0.9182(19) 0.231(10) Uani 1 1 d U . .
H25A H -0.0404 0.2106 0.8829 0.277 Uiso 1 1 calc R . .
H25B H -0.0460 0.1603 0.8846 0.277 Uiso 1 1 calc R . .
C24 C 0.0472(13) 0.1482(7) 0.747(3) 0.200(14) Uani 1 1 d . . .
H24A H 0.0888 0.1518 0.7253 0.241 Uiso 1 1 calc R . .
H24B H 0.0518 0.1215 0.8026 0.241 Uiso 1 1 calc R . .
N22 N 0.0498(10) 0.1802(8) 0.860(2) 0.218(7) Uiso 1 1 d . . .
C23 C 0.0497(12) 0.2245(7) 0.794(4) 0.231(11) Uani 1 1 d . . .
H23A H 0.0420 0.2440 0.8680 0.277 Uiso 1 1 calc R . .
H23B H 0.0954 0.2296 0.7959 0.277 Uiso 1 1 calc R . .
C4 C 0.0485(12) 0.0456(6) 0.162(3) 0.240(11) Uiso 1 1 d D . .
C22 C 0.0243(8) 0.1042(4) 0.5721(17) 0.132(7) Uani 1 1 d . . .
H22A H 0.0692 0.1048 0.5645 0.159 Uiso 1 1 calc R . .
H22B H 0.0201 0.0793 0.6306 0.159 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cr Cr 0.3209 0.6236 '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
C2 Cr1 C2 180.0 . 5_655 ?
C2 Cr1 C3 90.0 . 5_655 ?
C2 Cr1 C3 90.0 5_655 5_655 ?
C2 Cr1 C3 90.0 . . ?
C2 Cr1 C3 90.0 5_655 . ?
C3 Cr1 C3 180.0(11) 5_655 . ?
C2 Cr1 C1 90.0 . 5_655 ?
C2 Cr1 C1 90.0 5_655 5_655 ?
C3 Cr1 C1 88.5(4) 5_655 5_655 ?
C3 Cr1 C1 91.5(4) . 5_655 ?
C2 Cr1 C1 90.0 . . ?
C2 Cr1 C1 90.0 5_655 . ?
C3 Cr1 C1 91.5(4) 5_655 . ?
C3 Cr1 C1 88.5(4) . . ?
C1 Cr1 C1 180.0(3) 5_655 . ?
N1 C1 Cr1 178.0(9) . . ?
N3 C3 Cr1 179.0(9) . . ?
N2 C2 Cr1 180.0 . . ?
N12 Cu2 N14 175.5(3) . . ?
N12 Cu2 N13 85.3(3) . . ?
N14 Cu2 N13 97.3(3) . . ?
N12 Cu2 N11 93.2(2) . . ?
N14 Cu2 N11 83.9(3) . . ?
N13 Cu2 N11 174.1(3) . . ?
N12 Cu2 N7 90.7(2) . . ?
N14 Cu2 N7 92.9(3) . . ?
N13 Cu2 N7 91.4(3) . . ?
N11 Cu2 N7 94.4(3) . . ?
C8 Cr3 C8 180.000(1) . 7_556 ?
C8 Cr3 C6 83.7(5) . 7_556 ?
C8 Cr3 C6 96.3(5) 7_556 7_556 ?
C8 Cr3 C6 96.3(5) . . ?
C8 Cr3 C6 83.7(5) 7_556 . ?
C6 Cr3 C6 180.0(6) 7_556 . ?
C8 Cr3 C7 88.9(4) . 7_556 ?
C8 Cr3 C7 91.1(4) 7_556 7_556 ?
C6 Cr3 C7 86.3(3) 7_556 7_556 ?
C6 Cr3 C7 93.7(3) . 7_556 ?
C8 Cr3 C7 91.1(4) . . ?
C8 Cr3 C7 88.9(4) 7_556 . ?
C6 Cr3 C7 93.7(3) 7_556 . ?
C6 Cr3 C7 86.3(3) . . ?
C7 Cr3 C7 180.0(3) 7_556 . ?
C12 N11 C13 113.4(7) . . ?
C12 N11 Cu2 107.3(5) . . ?
C13 N11 Cu2 112.8(5) . . ?
C12 N11 H11C 107.7 . . ?
C13 N11 H11C 107.7 . . ?
Cu2 N11 H11C 107.7 . . ?
C15 N12 C14 111.4(7) . . ?
C15 N12 Cu2 107.8(5) . . ?
C14 N12 Cu2 114.0(5) . . ?
C15 N12 H12C 107.8 . . ?
C14 N12 H12C 107.8 . . ?
Cu2 N12 H12C 107.8 . . ?
C11 N14 Cu2 109.8(5) . . ?
C11 N14 H14A 109.7 . . ?
Cu2 N14 H14A 109.7 . . ?
C11 N14 H14D 109.7 . . ?
Cu2 N14 H14D 109.7 . . ?
H14A N14 H14D 108.2 . . ?
C16 N13 Cu2 107.8(6) . . ?
C16 N13 H13A 110.1 . . ?
Cu2 N13 H13A 110.1 . . ?
C16 N13 H13D 110.2 . . ?
Cu2 N13 H13D 110.1 . . ?
H13A N13 H13D 108.5 . . ?
C13 N15 C14 116.7(6) . . ?
C13 N15 C17 116.8(6) . . ?
C14 N15 C17 116.4(7) . . ?
N15 C17 C17 110.3(5) . 2_656 ?
N15 C17 H17A 109.6 . . ?
C17 C17 H17A 109.6 2_656 . ?
N15 C17 H17B 109.6 . . ?
C17 C17 H17B 109.6 2_656 . ?
H17A C17 H17B 108.1 . . ?
N15 C13 N11 113.8(6) . . ?
N15 C13 H13B 108.8 . . ?
N11 C13 H13B 108.8 . . ?
N15 C13 H13C 108.8 . . ?
N11 C13 H13C 108.8 . . ?
H13B C13 H13C 107.7 . . ?
C7 N7 Cu2 138.6(7) . . ?
N7 C7 Cr3 172.9(8) . . ?
C12 C11 N14 109.7(7) . . ?
C12 C11 H11A 109.7 . . ?
N14 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N14 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N15 C14 N12 114.1(6) . . ?
N15 C14 H14B 108.7 . . ?
N12 C14 H14B 108.7 . . ?
N15 C14 H14C 108.7 . . ?
N12 C14 H14C 108.7 . . ?
H14B C14 H14C 107.6 . . ?
N13 C16 C15 107.6(8) . . ?
N13 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
N13 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N6 C6 Cr3 171.8(11) . . ?
C11 C12 N11 110.2(8) . . ?
C11 C12 H12A 109.6 . . ?
N11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
N11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N8 C8 Cr3 170.6(13) . . ?
N12 C15 C16 107.1(8) . . ?
N12 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
N12 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C5 Cr2 C5 180.0(7) . 5 ?
C5 Cr2 C4 93.5(7) . . ?
C5 Cr2 C4 86.5(7) 5 . ?
C5 Cr2 C4 86.5(7) . 5 ?
C5 Cr2 C4 93.5(7) 5 5 ?
C4 Cr2 C4 180.0(18) . 5 ?
C5 Cr2 C4 93.5(7) . 6 ?
C5 Cr2 C4 86.5(7) 5 6 ?
C4 Cr2 C4 86.8(14) . 6 ?
C4 Cr2 C4 93.2(14) 5 6 ?
C5 Cr2 C4 86.5(7) . 2 ?
C5 Cr2 C4 93.5(7) 5 2 ?
C4 Cr2 C4 93.2(14) . 2 ?
C4 Cr2 C4 86.8(14) 5 2 ?
C4 Cr2 C4 180.0(13) 6 2 ?
N5 C5 Cr2 175.6(15) . . ?
N20 Cu1 N20 83.1(8) 2_556 . ?
N20 Cu1 N21 101.1(6) 2_556 2_556 ?
N20 Cu1 N21 175.1(6) . 2_556 ?
N20 Cu1 N21 175.1(6) 2_556 . ?
N20 Cu1 N21 101.1(6) . . ?
N21 Cu1 N21 74.7(9) 2_556 . ?
C23 N20 C21 120.3(13) . . ?
C23 N20 Cu1 107.1(11) . . ?
C21 N20 Cu1 110.0(8) . . ?
C23 N20 H20A 106.2 . . ?
C21 N20 H20A 106.2 . . ?
Cu1 N20 H20A 106.2 . . ?
N20 C21 C21 105.6(10) . 2_556 ?
N20 C21 H21A 110.6 . . ?
C21 C21 H21A 110.6 2_556 . ?
N20 C21 H21B 110.6 . . ?
C21 C21 H21B 110.6 2_556 . ?
H21A C21 H21B 108.7 . . ?
C24 N21 C22 113(2) . . ?
C24 N21 Cu1 110(2) . . ?
C22 N21 Cu1 112.8(10) . . ?
C24 N21 H21A 107.1 . . ?
C22 N21 H21A 107.1 . . ?
Cu1 N21 H21A 107.1 . . ?
C25 C25 N22 101(2) 2_557 . ?
C25 C25 H25A 111.5 2_557 . ?
N22 C25 H25A 111.5 . . ?
C25 C25 H25B 111.5 2_557 . ?
N22 C25 H25B 111.5 . . ?
H25A C25 H25B 109.4 . . ?
N21 C24 N22 132(3) . . ?
N21 C24 H24A 104.3 . . ?
N22 C24 H24A 104.3 . . ?
N21 C24 H24B 104.3 . . ?
N22 C24 H24B 104.3 . . ?
H24A C24 H24B 105.6 . . ?
C24 N22 C23 110.8(18) . . ?
C24 N22 C25 117.1(18) . . ?
C23 N22 C25 99.8(16) . . ?
N20 C23 N22 126.1(19) . . ?
N20 C23 H23A 105.8 . . ?
N22 C23 H23A 105.8 . . ?
N20 C23 H23B 105.8 . . ?
N22 C23 H23B 105.8 . . ?
H23A C23 H23B 106.2 . . ?
N4 C4 Cr2 166(3) . . ?
C22 C22 N21 102.9(12) 2_556 . ?
C22 C22 H22A 111.2 2_556 . ?
N21 C22 H22A 111.2 . . ?
C22 C22 H22B 111.2 2_556 . ?
N21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
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 C2 2.056(13) . ?
Cr1 C2 2.056(13) 5_655 ?
Cr1 C3 2.073(14) 5_655 ?
Cr1 C3 2.073(14) . ?
Cr1 C1 2.090(10) 5_655 ?
Cr1 C1 2.090(10) . ?
C1 N1 1.132(11) . ?
C3 N3 1.176(13) . ?
C2 N2 1.164(14) . ?
Cu2 N12 1.986(6) . ?
Cu2 N14 2.012(6) . ?
Cu2 N13 2.016(7) . ?
Cu2 N11 2.040(6) . ?
Cu2 N7 2.370(8) . ?
Cr3 C8 2.029(13) . ?
Cr3 C8 2.029(13) 7_556 ?
Cr3 C6 2.054(10) 7_556 ?
Cr3 C6 2.054(10) . ?
Cr3 C7 2.090(9) 7_556 ?
Cr3 C7 2.090(9) . ?
N11 C12 1.475(9) . ?
N11 C13 1.489(9) . ?
N11 H11C 0.9100 . ?
N12 C15 1.458(10) . ?
N12 C14 1.484(10) . ?
N12 H12C 0.9100 . ?
N14 C11 1.465(11) . ?
N14 H14A 0.9000 . ?
N14 H14D 0.9000 . ?
N13 C16 1.473(12) . ?
N13 H13A 0.9000 . ?
N13 H13D 0.9000 . ?
N15 C13 1.391(9) . ?
N15 C14 1.424(10) . ?
N15 C17 1.470(10) . ?
C17 C17 1.549(14) 2_656 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
N7 C7 1.121(9) . ?
C11 C12 1.452(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C16 C15 1.518(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C6 N6 1.149(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C8 N8 1.170(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
Cr2 C5 2.034(15) . ?
Cr2 C5 2.034(15) 5 ?
Cr2 C4 2.085(15) . ?
Cr2 C4 2.085(15) 5 ?
Cr2 C4 2.085(15) 6 ?
Cr2 C4 2.085(15) 2 ?
C5 N5 1.151(16) . ?
Cu1 N20 1.964(11) 2_556 ?
Cu1 N20 1.964(11) . ?
Cu1 N21 2.011(16) 2_556 ?
Cu1 N21 2.011(16) . ?
N20 C23 1.45(3) . ?
N20 C21 1.453(15) . ?
N20 H20A 0.9100 . ?
C21 C21 1.49(3) 2_556 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N21 C24 1.08(2) . ?
N21 C22 1.394(19) . ?
N21 H21A 0.9100 . ?
N4 C4 1.115(10) . ?
O4 O4 0.86(7) 7 ?
C25 C25 1.44(3) 2_557 ?
C25 N22 1.64(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24 N22 1.44(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
N22 C23 1.52(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22 C22 1.39(3) 2_556 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
