#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007101.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_7007101
loop_
_publ_author_name
'Rebilly, Jean-Noël'
'Catala, Laure'
'Charron, Gaëlle'
'Rogez, Guillaume'
'Rivière, Eric'
'Guillot, Régis'
'Thuéry, Pierre'
'Barra, Anne-Laure'
'Mallah, Talal'
_publ_section_title
;
 Magnetic anisotropy of two trinuclear and tetranuclear Cr(III)Ni(II)
 cyanide-bridged complexes with spin ground states S = 4 and 5.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2818
_journal_page_last               2828
_journal_paper_doi               10.1039/b517417a
_journal_year                    2006
_chemical_formula_sum            'C44 H60 Cl2 Cr N11 Ni O8'
_chemical_formula_weight         1052.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                109.18(3)
_cell_angle_beta                 94.03(3)
_cell_angle_gamma                91.87(3)
_cell_formula_units_Z            2
_cell_length_a                   12.471(3)
_cell_length_b                   14.195(3)
_cell_length_c                   15.050(3)
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.43
_cell_volume                     2505.7(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(1)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22418
_diffrn_reflns_theta_full        26.89
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         2.09
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'X8 APEX II Bruker'
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+6.7927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                7503
_reflns_number_total             9652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517417a.txt
_cod_data_source_block           GuillotICMMO
_cod_original_cell_volume        2505.9(9)
_cod_original_formula_sum        'C44 H60 N11 O8 Cl2 Cr1 Ni1'
_cod_database_code               7007101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Ni1 Ni 0.45288(5) 0.35422(4) 0.75700(4) 0.02100(18) Uani 1 1 d . . .
Cr1 Cr 0.75177(6) 0.35069(5) 1.02117(5) 0.0210(2) Uani 1 1 d . . .
Cl2 Cl 0.76788(13) 0.26873(12) 0.43969(11) 0.0537(4) Uani 1 1 d . . .
Cl1 Cl 0.83282(12) 0.87411(10) 0.84375(11) 0.0472(4) Uani 1 1 d . . .
C110 C 0.8230(4) 0.4773(4) 0.9985(3) 0.0218(10) Uani 1 1 d . . .
C100 C 0.3323(3) 0.5425(3) 0.8857(3) 0.0202(9) Uani 1 1 d . . .
N2 N 0.8951(3) 0.3412(3) 1.1068(3) 0.0258(9) Uani 1 1 d . . .
N1 N 0.8134(3) 0.2266(3) 0.9142(3) 0.0273(9) Uani 1 1 d . . .
N200 N 0.5260(3) 0.4566(3) 0.7034(3) 0.0254(9) Uani 1 1 d . . .
N3 N 0.6843(3) 0.2363(3) 1.0724(3) 0.0269(9) Uani 1 1 d . . .
N201 N 0.3390(3) 0.3504(3) 0.6471(2) 0.0248(9) Uani 1 1 d . . .
N110 N 0.8488(3) 0.5475(4) 0.9966(3) 0.0385(11) Uani 1 1 d . . .
N203 N 0.5128(3) 0.2190(3) 0.6766(2) 0.0242(9) Uani 1 1 d . . .
C213 C 0.2269(4) 0.2006(3) 0.8775(3) 0.0306(11) Uani 1 1 d . . .
H3 H 0.1749 0.2190 0.9204 0.037 Uiso 1 1 calc R . .
O8 O 0.8226(4) 0.3216(4) 0.3888(3) 0.0737(14) Uani 1 1 d . . .
C205 C 0.4578(4) 0.4865(3) 0.6453(3) 0.0241(10) Uani 1 1 d . . .
N120 N 0.5742(3) 0.3650(3) 0.8618(3) 0.0259(9) Uani 1 1 d . . .
C200 C 0.6184(4) 0.5120(3) 0.7385(3) 0.0313(11) Uani 1 1 d . . .
H106 H 0.6660 0.4918 0.7782 0.038 Uiso 1 1 calc R . .
O1 O 0.8764(6) 0.8017(5) 0.7738(6) 0.156(3) Uani 1 1 d . . .
C214 C 0.2430(4) 0.1001(3) 0.8334(3) 0.0309(11) Uani 1 1 d . . .
C211 C 0.2492(4) 0.2903(3) 0.6175(3) 0.0298(11) Uani 1 1 d . . .
H5 H 0.2387 0.2385 0.6416 0.036 Uiso 1 1 calc R . .
C216 C 0.3237(4) 0.0769(3) 0.7715(3) 0.0303(11) Uani 1 1 d . . .
H1 H 0.3372 0.0106 0.7406 0.036 Uiso 1 1 calc R . .
N100 N 0.3796(3) 0.4767(3) 0.8432(3) 0.0248(8) Uani 1 1 d . . .
C201 C 0.6461(4) 0.5977(4) 0.7185(4) 0.0373(12) Uani 1 1 d . . .
H105 H 0.7112 0.6334 0.7442 0.045 Uiso 1 1 calc R . .
C207 C 0.2787(4) 0.4403(4) 0.5456(3) 0.0327(12) Uani 1 1 d . . .
H4 H 0.2904 0.4926 0.5225 0.039 Uiso 1 1 calc R . .
C202 C 0.5766(4) 0.6300(3) 0.6601(4) 0.0350(12) Uani 1 1 d . . .
N202 N 0.3648(3) 0.2506(3) 0.7978(2) 0.0244(9) Uani 1 1 d . . .
C11 C 0.8218(5) 0.2316(4) 0.8138(3) 0.0335(12) Uani 1 1 d . . .
C31 C 0.5662(4) 0.2376(4) 1.0940(4) 0.0338(12) Uani 1 1 d . . .
C6 C 0.7295(4) 0.1452(3) 0.9071(3) 0.0334(12) Uani 1 1 d . . .
H30A H 0.7530 0.0818 0.8674 0.040 Uiso 1 1 calc R . .
H30B H 0.6628 0.1581 0.8770 0.040 Uiso 1 1 calc R . .
C217 C 0.3841(4) 0.1534(3) 0.7561(3) 0.0238(10) Uani 1 1 d . . .
C4 C 0.7514(4) 0.2575(4) 1.1653(3) 0.0301(12) Uani 1 1 d . . .
H32A H 0.7289 0.3185 1.2102 0.036 Uiso 1 1 calc R . .
H32B H 0.7374 0.2036 1.1899 0.036 Uiso 1 1 calc R . .
C5 C 0.7082(4) 0.1372(3) 1.0020(3) 0.0337(12) Uani 1 1 d . . .
H33A H 0.6476 0.0897 0.9939 0.040 Uiso 1 1 calc R . .
H33B H 0.7707 0.1118 1.0269 0.040 Uiso 1 1 calc R . .
C208 C 0.1846(4) 0.3786(4) 0.5147(3) 0.0364(12) Uani 1 1 d . . .
C218 C 0.4736(4) 0.1359(3) 0.6927(3) 0.0244(10) Uani 1 1 d . . .
C219 C 0.5152(4) 0.0436(3) 0.6529(3) 0.0307(11) Uani 1 1 d . . .
H36 H 0.4875 -0.0118 0.6657 0.037 Uiso 1 1 calc R . .
C220 C 0.5987(4) 0.0331(3) 0.5936(3) 0.0305(11) Uani 1 1 d . . .
C1 C 0.9209(4) 0.2058(4) 0.9537(3) 0.0337(12) Uani 1 1 d . . .
H38A H 0.9690 0.1862 0.9036 0.040 Uiso 1 1 calc R . .
H38B H 0.9117 0.1506 0.9776 0.040 Uiso 1 1 calc R . .
C2 C 0.9709(4) 0.2963(3) 1.0322(3) 0.0293(11) Uani 1 1 d . . .
H39A H 1.0345 0.2773 1.0616 0.035 Uiso 1 1 calc R . .
H39B H 0.9936 0.3465 1.0055 0.035 Uiso 1 1 calc R . .
O5 O 0.6970(5) 0.3350(4) 0.4977(4) 0.0945(19) Uani 1 1 d . . .
C22 C 1.0669(4) 0.4273(4) 1.2092(4) 0.0382(13) Uani 1 1 d . . .
H41A H 1.1071 0.3977 1.1558 0.057 Uiso 1 1 calc R . .
H41B H 1.0660 0.3849 1.2475 0.057 Uiso 1 1 calc R . .
H41C H 1.1000 0.4916 1.2459 0.057 Uiso 1 1 calc R . .
C120 C 0.6339(4) 0.3573(3) 0.9201(3) 0.0202(9) Uani 1 1 d . . .
C3 C 0.8703(4) 0.2687(4) 1.1577(3) 0.0320(12) Uani 1 1 d . . .
H43A H 0.8962 0.2041 1.1239 0.038 Uiso 1 1 calc R . .
H43B H 0.9075 0.2922 1.2205 0.038 Uiso 1 1 calc R . .
C212 C 0.2873(4) 0.2724(3) 0.8581(3) 0.0294(11) Uani 1 1 d . . .
H44 H 0.2744 0.3392 0.8878 0.035 Uiso 1 1 calc R . .
C222 C 0.6353(4) 0.1176(3) 0.5761(3) 0.0321(11) Uani 1 1 d . . .
H45 H 0.6895 0.1137 0.5358 0.038 Uiso 1 1 calc R . .
C210 C 0.1716(4) 0.3024(4) 0.5523(3) 0.0365(12) Uani 1 1 d . . .
H46 H 0.1104 0.2591 0.5336 0.044 Uiso 1 1 calc R . .
C13 C 0.9011(5) 0.3132(4) 0.8112(4) 0.0517(16) Uani 1 1 d . . .
H47A H 0.8838 0.3759 0.8552 0.078 Uiso 1 1 calc R . .
H47B H 0.8973 0.3175 0.7488 0.078 Uiso 1 1 calc R . .
H47C H 0.9726 0.2981 0.8281 0.078 Uiso 1 1 calc R . .
C223 C 0.5912(4) 0.2085(3) 0.6186(3) 0.0291(11) Uani 1 1 d . . .
H48 H 0.6175 0.2645 0.6061 0.035 Uiso 1 1 calc R . .
C204 C 0.4811(4) 0.5717(3) 0.6229(3) 0.0319(12) Uani 1 1 d . . .
H49 H 0.4327 0.5903 0.5827 0.038 Uiso 1 1 calc R . .
C206 C 0.3553(4) 0.4247(3) 0.6104(3) 0.0256(10) Uani 1 1 d . . .
O4 O 0.9055(5) 0.9468(4) 0.9004(5) 0.125(3) Uani 1 1 d . . .
C21 C 0.9512(4) 0.4392(4) 1.1748(3) 0.0317(12) Uani 1 1 d . . .
C221 C 0.6488(4) -0.0663(3) 0.5528(4) 0.0379(13) Uani 1 1 d . . .
H53A H 0.6127 -0.1159 0.5725 0.057 Uiso 1 1 calc R . .
H53B H 0.7237 -0.0596 0.5749 0.057 Uiso 1 1 calc R . .
H53C H 0.6418 -0.0863 0.4851 0.057 Uiso 1 1 calc R . .
O7 O 0.8408(4) 0.2408(5) 0.5021(4) 0.1000(19) Uani 1 1 d . . .
C215 C 0.1751(5) 0.0196(4) 0.8512(4) 0.0489(15) Uani 1 1 d . . .
H55A H 0.1979 -0.0447 0.8152 0.073 Uiso 1 1 calc R . .
H55B H 0.1009 0.0248 0.8325 0.073 Uiso 1 1 calc R . .
H55C H 0.1831 0.0274 0.9171 0.073 Uiso 1 1 calc R . .
C12 C 0.8492(5) 0.1319(4) 0.7424(4) 0.0467(14) Uani 1 1 d . . .
H56A H 0.7983 0.0800 0.7430 0.070 Uiso 1 1 calc R . .
H56B H 0.9204 0.1161 0.7593 0.070 Uiso 1 1 calc R . .
H56C H 0.8461 0.1372 0.6804 0.070 Uiso 1 1 calc R . .
N300 N 0.8838(5) 0.9288(5) 0.3956(5) 0.086(2) Uani 1 1 d . . .
C23 C 0.8881(4) 0.4871(4) 1.2581(4) 0.0422(13) Uani 1 1 d . . .
H10A H 0.8159 0.4950 1.2361 0.063 Uiso 1 1 calc R . .
H10B H 0.9218 0.5514 1.2942 0.063 Uiso 1 1 calc R . .
H10C H 0.8864 0.4455 1.2971 0.063 Uiso 1 1 calc R . .
C203 C 0.6005(5) 0.7243(4) 0.6372(4) 0.0495(15) Uani 1 1 d . . .
H60A H 0.5427 0.7332 0.5958 0.074 Uiso 1 1 calc R . .
H60B H 0.6664 0.7189 0.6070 0.074 Uiso 1 1 calc R . .
H60C H 0.6077 0.7806 0.6945 0.074 Uiso 1 1 calc R . .
C209 C 0.1013(5) 0.3943(5) 0.4446(4) 0.0552(16) Uani 1 1 d . . .
H61A H 0.0430 0.3446 0.4321 0.083 Uiso 1 1 calc R . .
H61B H 0.1332 0.3887 0.3870 0.083 Uiso 1 1 calc R . .
H61C H 0.0745 0.4595 0.4700 0.083 Uiso 1 1 calc R . .
C300 C 0.9356(6) 0.9941(5) 0.3905(5) 0.0607(17) Uani 1 1 d . . .
C32 C 0.4882(5) 0.2184(5) 1.0076(4) 0.0541(16) Uani 1 1 d . . .
H63A H 0.5056 0.2647 0.9756 0.081 Uiso 1 1 calc R . .
H63B H 0.4162 0.2271 1.0263 0.081 Uiso 1 1 calc R . .
H63C H 0.4934 0.1514 0.9658 0.081 Uiso 1 1 calc R . .
C33 C 0.5365(5) 0.1637(4) 1.1452(4) 0.0467(14) Uani 1 1 d . . .
H64A H 0.5848 0.1761 1.2008 0.070 Uiso 1 1 calc R . .
H64B H 0.5421 0.0966 1.1039 0.070 Uiso 1 1 calc R . .
H64C H 0.4640 0.1725 1.1627 0.070 Uiso 1 1 calc R . .
O2 O 0.7454(7) 0.9100(4) 0.8046(7) 0.183(4) Uani 1 1 d . . .
O3 O 0.7872(7) 0.8226(9) 0.8937(5) 0.210(5) Uani 1 1 d . . .
C301 C 1.0035(8) 1.0765(6) 0.3834(7) 0.069(2) Uani 1 1 d . . .
O6 O 0.7087(6) 0.1847(4) 0.3761(4) 0.125(3) Uani 1 1 d . . .
H102 H 0.556(3) 0.307(3) 1.137(3) 0.017(11) Uiso 1 1 d . . .
H100 H 0.754(4) 0.243(3) 0.796(3) 0.009(11) Uiso 1 1 d . . .
H101 H 0.954(3) 0.480(3) 1.142(3) 0.017(11) Uiso 1 1 d . . .
H104 H 0.969(8) 1.129(7) 0.393(7) 0.12(4) Uiso 1 1 d . . .
H110 H 1.076(8) 1.080(6) 0.434(7) 0.13(3) Uiso 1 1 d . . .
H111 H 1.017(8) 1.079(7) 0.330(7) 0.13(4) Uiso 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'
Ni Ni 0.3393 1.1124 '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
N120 Ni1 N100 92.05(14) . . ?
N120 Ni1 N202 90.72(15) . . ?
N100 Ni1 N202 94.29(14) . . ?
N120 Ni1 N201 175.28(15) . . ?
N100 Ni1 N201 88.31(14) . . ?
N202 Ni1 N201 93.95(15) . . ?
N120 Ni1 N200 96.26(15) . . ?
N100 Ni1 N200 85.45(14) . . ?
N202 Ni1 N200 173.02(15) . . ?
N201 Ni1 N200 79.08(15) . . ?
N120 Ni1 N203 88.43(14) . . ?
N100 Ni1 N203 172.35(14) . . ?
N202 Ni1 N203 78.07(14) . . ?
N201 Ni1 N203 91.84(14) . . ?
N200 Ni1 N203 102.09(14) . . ?
C120 Cr1 C100 84.98(16) . 2_667 ?
C120 Cr1 C110 84.33(16) . . ?
C100 Cr1 C110 82.64(16) 2_667 . ?
C120 Cr1 N2 169.40(15) . . ?
C100 Cr1 N2 103.27(15) 2_667 . ?
C110 Cr1 N2 90.07(15) . . ?
C120 Cr1 N1 88.03(15) . . ?
C100 Cr1 N1 170.35(16) 2_667 . ?
C110 Cr1 N1 103.30(15) . . ?
N2 Cr1 N1 84.50(14) . . ?
C120 Cr1 N3 102.93(16) . . ?
C100 Cr1 N3 90.12(15) 2_667 . ?
C110 Cr1 N3 169.31(15) . . ?
N2 Cr1 N3 83.93(14) . . ?
N1 Cr1 N3 84.97(14) . . ?
O6 Cl2 O7 111.1(4) . . ?
O6 Cl2 O8 109.8(3) . . ?
O7 Cl2 O8 111.3(3) . . ?
O6 Cl2 O5 110.1(4) . . ?
O7 Cl2 O5 106.3(3) . . ?
O8 Cl2 O5 108.1(3) . . ?
O3 Cl1 O1 103.3(7) . . ?
O3 Cl1 O4 110.7(5) . . ?
O1 Cl1 O4 114.5(4) . . ?
O3 Cl1 O2 103.7(7) . . ?
O1 Cl1 O2 109.1(5) . . ?
O4 Cl1 O2 114.3(4) . . ?
N110 C110 Cr1 169.2(4) . . ?
N100 C100 Cr1 170.5(4) . 2_667 ?
C3 N2 C2 109.6(3) . . ?
C3 N2 C21 111.3(4) . . ?
C2 N2 C21 107.2(4) . . ?
C3 N2 Cr1 108.5(3) . . ?
C2 N2 Cr1 101.4(3) . . ?
C21 N2 Cr1 118.2(3) . . ?
C1 N1 C6 111.1(4) . . ?
C1 N1 C11 110.2(4) . . ?
C6 N1 C11 107.6(4) . . ?
C1 N1 Cr1 107.6(3) . . ?
C6 N1 Cr1 100.3(3) . . ?
C11 N1 Cr1 119.5(3) . . ?
C200 N200 C205 117.8(4) . . ?
C200 N200 Ni1 126.6(3) . . ?
C205 N200 Ni1 113.1(3) . . ?
C5 N3 C4 111.5(4) . . ?
C5 N3 C31 111.2(4) . . ?
C4 N3 C31 106.9(4) . . ?
C5 N3 Cr1 106.0(3) . . ?
C4 N3 Cr1 101.3(3) . . ?
C31 N3 Cr1 119.6(3) . . ?
C211 N201 C206 118.7(4) . . ?
C211 N201 Ni1 127.1(3) . . ?
C206 N201 Ni1 113.9(3) . . ?
C223 N203 C218 117.8(4) . . ?
C223 N203 Ni1 126.3(3) . . ?
C218 N203 Ni1 115.6(3) . . ?
C212 C213 C214 120.2(4) . . ?
N200 C205 C204 121.6(4) . . ?
N200 C205 C206 115.9(4) . . ?
C204 C205 C206 122.4(4) . . ?
C120 N120 Ni1 169.2(4) . . ?
N200 C200 C201 123.2(5) . . ?
C213 C214 C216 117.4(4) . . ?
C213 C214 C215 121.2(4) . . ?
C216 C214 C215 121.4(4) . . ?
N201 C211 C210 122.5(5) . . ?
C217 C216 C214 119.8(4) . . ?
C100 N100 Ni1 174.7(4) . . ?
C200 C201 C202 119.7(5) . . ?
C206 C207 C208 121.1(5) . . ?
C201 C202 C204 117.0(4) . . ?
C201 C202 C203 122.5(5) . . ?
C204 C202 C203 120.5(5) . . ?
C212 N202 C217 118.2(4) . . ?
C212 N202 Ni1 125.2(3) . . ?
C217 N202 Ni1 116.5(3) . . ?
C13 C11 C12 109.2(5) . . ?
C13 C11 N1 113.1(4) . . ?
C12 C11 N1 113.0(4) . . ?
C32 C31 N3 113.3(4) . . ?
C32 C31 C33 108.9(4) . . ?
N3 C31 C33 113.1(4) . . ?
N1 C6 C5 112.9(4) . . ?
N202 C217 C216 121.7(4) . . ?
N202 C217 C218 114.8(4) . . ?
C216 C217 C218 123.5(4) . . ?
C3 C4 N3 113.5(4) . . ?
N3 C5 C6 112.4(4) . . ?
C210 C208 C207 116.6(4) . . ?
C210 C208 C209 121.6(5) . . ?
C207 C208 C209 121.8(5) . . ?
N203 C218 C219 121.6(4) . . ?
N203 C218 C217 114.5(4) . . ?
C219 C218 C217 123.8(4) . . ?
C218 C219 C220 120.4(4) . . ?
C222 C220 C219 117.1(4) . . ?
C222 C220 C221 121.6(4) . . ?
C219 C220 C221 121.2(4) . . ?
N1 C1 C2 111.5(4) . . ?
N2 C2 C1 113.0(4) . . ?
N120 C120 Cr1 174.8(4) . . ?
C4 C3 N2 111.2(4) . . ?
N202 C212 C213 122.7(4) . . ?
C220 C222 C223 120.1(4) . . ?
C211 C210 C208 120.4(5) . . ?
N203 C223 C222 123.0(4) . . ?
C205 C204 C202 120.7(4) . . ?
N201 C206 C207 120.7(4) . . ?
N201 C206 C205 115.4(4) . . ?
C207 C206 C205 123.9(4) . . ?
C23 C21 C22 109.8(4) . . ?
C23 C21 N2 112.6(4) . . ?
C22 C21 N2 113.4(4) . . ?
N300 C300 C301 178.9(9) . . ?
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
Ni1 N120 2.071(4) . ?
Ni1 N100 2.081(4) . ?
Ni1 N202 2.081(4) . ?
Ni1 N201 2.088(4) . ?
Ni1 N200 2.093(4) . ?
Ni1 N203 2.098(4) . ?
Cr1 C120 2.067(5) . ?
Cr1 C100 2.068(4) 2_667 ?
Cr1 C110 2.115(5) . ?
Cr1 N2 2.163(4) . ?
Cr1 N1 2.165(4) . ?
Cr1 N3 2.182(4) . ?
Cl2 O6 1.406(5) . ?
Cl2 O7 1.419(5) . ?
Cl2 O8 1.425(4) . ?
Cl2 O5 1.432(5) . ?
Cl1 O3 1.348(8) . ?
Cl1 O1 1.366(6) . ?
Cl1 O4 1.366(5) . ?
Cl1 O2 1.392(6) . ?
C110 N110 1.047(6) . ?
C100 N100 1.151(5) . ?
C100 Cr1 2.068(4) 2_667 ?
N2 C3 1.508(6) . ?
N2 C2 1.510(6) . ?
N2 C21 1.540(6) . ?
N1 C1 1.506(6) . ?
N1 C6 1.506(6) . ?
N1 C11 1.547(6) . ?
N200 C200 1.345(6) . ?
N200 C205 1.353(6) . ?
N3 C5 1.511(6) . ?
N3 C4 1.512(6) . ?
N3 C31 1.531(7) . ?
N201 C211 1.341(6) . ?
N201 C206 1.358(6) . ?
N203 C223 1.335(6) . ?
N203 C218 1.363(5) . ?
C213 C212 1.368(6) . ?
C213 C214 1.390(6) . ?
C205 C204 1.386(6) . ?
C205 C206 1.487(6) . ?
N120 C120 1.147(5) . ?
C200 C201 1.385(7) . ?
C214 C216 1.393(7) . ?
C214 C215 1.505(7) . ?
C211 C210 1.384(7) . ?
C216 C217 1.392(6) . ?
C201 C202 1.385(7) . ?
C207 C206 1.392(6) . ?
C207 C208 1.395(7) . ?
C202 C204 1.398(7) . ?
C202 C203 1.514(7) . ?
N202 C212 1.346(6) . ?
N202 C217 1.352(5) . ?
C11 C13 1.510(8) . ?
C11 C12 1.536(7) . ?
C31 C32 1.512(7) . ?
C31 C33 1.541(7) . ?
C6 C5 1.510(7) . ?
C217 C218 1.493(6) . ?
C4 C3 1.502(7) . ?
C208 C210 1.386(7) . ?
C208 C209 1.502(7) . ?
C218 C219 1.385(6) . ?
C219 C220 1.399(7) . ?
C220 C222 1.380(6) . ?
C220 C221 1.516(6) . ?
C1 C2 1.511(7) . ?
C22 C21 1.531(7) . ?
C222 C223 1.389(6) . ?
C21 C23 1.506(7) . ?
N300 C300 1.139(8) . ?
C300 C301 1.459(11) . ?
