#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:51:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179211 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/41/4314138.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_4314138
loop_
_publ_author_name
'Hui-Zhong Kou'
'Bei Chuan Zhou'
'Song Gao'
'Dai-Zheng Liao'
'Ru-Ji Wang'
_publ_contact_author_address
;
Department of Chemistry
Tsinghua University
Beijing 100084
People's Republic of China
;
_publ_contact_author_email       kouhz@mail.tsinghua.edu.cn
_publ_contact_author_fax         86-10-62788765
_publ_contact_author_name        'Hui-Zhong Kou'
_publ_contact_author_phone       86(10)62771789
_publ_section_title
;
 Pendant Macrocyclic Metallic Building Blocks for the Design of
 Cyano-Bridged Heterometallic Complexes with 1D Chain and 2D Layer
 Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5604
_journal_page_last               5611
_journal_paper_doi               10.1021/ic034028y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C17 H44 Cl Cr N14 Ni O10'
_chemical_formula_weight         750.82
_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                 109.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.313(2)
_cell_length_b                   19.448(4)
_cell_length_c                   15.379(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3474.5(13)
_computing_cell_refinement
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381, USA.
;
_computing_data_collection
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381, USA.
;
_computing_data_reduction
;
Sheldrick, G. M. (1997) SHELXS97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_molecular_graphics
;
Interactive Molecular Graphics XP, Virsion
4.2 for MSDOS (1990), Siemens Analytical
X-ray Instruments Inc., Madison, Wisconsin,
USA.
;
_computing_publication_material
;
Sheldrick, G. M. (1997) SHELXL97, Program
for the Refinement of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1997) SHELXL97, Program
for the Refinement of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_solution
;
Sheldrick, G. M. (1997) SHELXS97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RIPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1519
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6043
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  1.1189
_exptl_absorpt_correction_T_min  0.8832
_exptl_absorpt_correction_type   'ABSCOR by T.Higashi'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0638P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                2941
_reflns_number_total             6043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034028ysi20030305_080932_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 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_original_cell_volume        3474.5(11)
_cod_database_code               4314138
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
Ni1 Ni 0.10780(6) 0.74304(4) 0.08697(4) 0.0295(2) Uani 1 1 d . . .
Cr1 Cr 0.00100(9) 0.91738(4) 0.30664(6) 0.0338(3) Uani 1 1 d . . .
Cl1 Cl 0.49880(16) 0.78330(10) -0.08229(11) 0.0544(5) Uani 1 1 d . . .
O1 O -0.1048(4) 1.0094(2) 0.4051(3) 0.0461(11) Uani 1 1 d . . .
O2 O 0.5571(4) 0.7527(2) 0.0053(3) 0.0555(12) Uani 1 1 d . . .
O3 O 0.4750(5) 0.8537(2) -0.0694(3) 0.0730(16) Uani 1 1 d . . .
O4 O 0.5691(4) 0.7796(3) -0.1402(3) 0.0813(17) Uani 1 1 d . . .
O5 O 0.3914(4) 0.7468(3) -0.1267(3) 0.0641(14) Uani 1 1 d . . .
O6 O -0.1493(6) 1.0165(3) -0.0758(4) 0.100(2) Uani 1 1 d . . .
O7 O 0.3339(9) 1.0596(4) 0.1892(5) 0.189(4) Uani 1 1 d . . .
O8 O -0.3311(4) 0.6808(2) 0.2068(3) 0.0643(14) Uani 1 1 d . . .
O9 O -0.5883(5) 0.6078(4) -0.0692(6) 0.143(3) Uani 1 1 d . . .
N6 N -0.0584(4) 0.9728(2) 0.3643(3) 0.0357(12) Uani 1 1 d . . .
N2 N 0.2349(6) 0.9967(3) 0.3380(4) 0.074(2) Uani 1 1 d . . .
N3 N -0.1122(8) 0.9847(3) 0.1078(5) 0.118(3) Uani 1 1 d . . .
N4 N 0.0890(4) 0.8071(2) 0.1881(3) 0.0371(13) Uani 1 1 d . . .
N5 N -0.2017(5) 0.8072(3) 0.2752(4) 0.0560(16) Uani 1 1 d . . .
N7 N 0.0667(4) 0.6575(2) 0.1497(3) 0.0313(12) Uani 1 1 d . . .
H7 H 0.0579 0.6217 0.1097 0.038 Uiso 1 1 calc R . .
N8 N -0.0617(4) 0.7596(2) 0.0033(3) 0.0305(11) Uani 1 1 d . . .
H8 H -0.0766 0.7299 -0.0450 0.037 Uiso 1 1 calc R . .
N9 N 0.1439(4) 0.8277(2) 0.0221(3) 0.0346(12) Uani 1 1 d . . .
H9 H 0.1500 0.8644 0.0602 0.042 Uiso 1 1 calc R . .
N10 N 0.2761(4) 0.7227(2) 0.1676(3) 0.0370(13) Uani 1 1 d . . .
H10 H 0.2941 0.7510 0.2176 0.044 Uiso 1 1 calc R . .
C1 C 0.0860(5) 0.8586(3) 0.4206(4) 0.0297(14) Uani 1 1 d . . .
C2 C 0.1471(7) 0.9693(3) 0.3242(4) 0.0460(18) Uani 1 1 d . . .
C3 C -0.0759(7) 0.9604(3) 0.1807(4) 0.071(2) Uani 1 1 d . . .
C4 C 0.0653(5) 0.8464(3) 0.2337(4) 0.0338(15) Uani 1 1 d . . .
C5 C -0.1298(6) 0.8477(3) 0.2849(4) 0.0407(17) Uani 1 1 d . . .
C6 C -0.0415(5) 0.6637(3) 0.1697(4) 0.0365(15) Uani 1 1 d . . .
H6A H -0.0551 0.6214 0.1978 0.044 Uiso 1 1 calc R . .
H6B H -0.0339 0.7005 0.2139 0.044 Uiso 1 1 calc R . .
N11 N -0.1401(4) 0.6777(2) 0.0880(3) 0.0345(12) Uani 1 1 d . . .
C7 C -0.1473(5) 0.7464(3) 0.0491(4) 0.0365(15) Uani 1 1 d . . .
H7A H -0.1369 0.7799 0.0980 0.044 Uiso 1 1 calc R . .
H7B H -0.2237 0.7530 0.0048 0.044 Uiso 1 1 calc R . .
C8 C -0.0637(6) 0.8295(3) -0.0338(4) 0.0427(17) Uani 1 1 d . . .
H8A H -0.0650 0.8632 0.0124 0.051 Uiso 1 1 calc R . .
H8B H -0.1321 0.8358 -0.0872 0.051 Uiso 1 1 calc R . .
C9 C 0.0420(5) 0.8392(3) -0.0604(4) 0.0389(16) Uani 1 1 d . . .
H9A H 0.0418 0.8068 -0.1084 0.047 Uiso 1 1 calc R . .
H9B H 0.0436 0.8854 -0.0837 0.047 Uiso 1 1 calc R . .
C10 C 0.2546(5) 0.8220(3) 0.0026(4) 0.0414(16) Uani 1 1 d . . .
H10A H 0.2470 0.7864 -0.0432 0.050 Uiso 1 1 calc R . .
H10B H 0.2692 0.8651 -0.0233 0.050 Uiso 1 1 calc R . .
N12 N 0.3526(4) 0.8060(3) 0.0839(3) 0.0420(13) Uani 1 1 d . . .
C13 C 0.3596(5) 0.7364(3) 0.1184(4) 0.0430(16) Uani 1 1 d . . .
H13A H 0.4370 0.7280 0.1602 0.052 Uiso 1 1 calc R . .
H13B H 0.3451 0.7045 0.0673 0.052 Uiso 1 1 calc R . .
C14 C 0.2746(5) 0.6513(3) 0.2003(4) 0.0433(17) Uani 1 1 d . . .
H14A H 0.3446 0.6421 0.2512 0.052 Uiso 1 1 calc R . .
H14B H 0.2704 0.6193 0.1510 0.052 Uiso 1 1 calc R . .
C15 C 0.1714(5) 0.6424(3) 0.2313(4) 0.0405(16) Uani 1 1 d . . .
H15A H 0.1683 0.5957 0.2527 0.049 Uiso 1 1 calc R . .
H15B H 0.1758 0.6738 0.2813 0.049 Uiso 1 1 calc R . .
C16 C -0.1682(5) 0.6216(3) 0.0214(4) 0.0356(15) Uani 1 1 d . . .
H16A H -0.1404 0.5786 0.0530 0.043 Uiso 1 1 calc R . .
H16B H -0.1296 0.6289 -0.0235 0.043 Uiso 1 1 calc R . .
C17 C -0.2961(6) 0.6167(3) -0.0275(4) 0.0483(18) Uani 1 1 d . . .
H17A H -0.3234 0.6583 -0.0628 0.058 Uiso 1 1 calc R . .
H17B H -0.3127 0.5781 -0.0699 0.058 Uiso 1 1 calc R . .
N14 N -0.3552(4) 0.6074(3) 0.0403(3) 0.0480(14) Uani 1 1 d . . .
H14C H -0.3346 0.5673 0.0690 0.072 Uiso 1 1 calc R . .
H14D H -0.4310 0.6078 0.0116 0.072 Uiso 1 1 calc R . .
H14E H -0.3359 0.6414 0.0812 0.072 Uiso 1 1 calc R . .
C11 C 0.3811(6) 0.8609(3) 0.1527(4) 0.0515(19) Uani 1 1 d . . .
H11A H 0.3337 0.8564 0.1917 0.062 Uiso 1 1 calc R . .
H11B H 0.3643 0.9051 0.1219 0.062 Uiso 1 1 calc R . .
C12 C 0.5041(6) 0.8582(4) 0.2101(4) 0.061(2) Uani 1 1 d . . .
H12A H 0.5195 0.8162 0.2461 0.073 Uiso 1 1 calc R . .
H12B H 0.5225 0.8969 0.2524 0.073 Uiso 1 1 calc R . .
N13 N 0.5774(5) 0.8606(4) 0.1491(4) 0.077(2) Uani 1 1 d . . .
H13C H 0.5510 0.8304 0.1035 0.115 Uiso 1 1 calc R . .
H13D H 0.6498 0.8503 0.1820 0.115 Uiso 1 1 calc R . .
H13E H 0.5748 0.9027 0.1257 0.115 Uiso 1 1 calc R . .
N1 N 0.1222(4) 0.8229(2) 0.4824(3) 0.0313(12) Uani 1 1 d . . .
O10 O 0.6027(12) 0.9862(5) 0.0901(9) 0.115(5) Uani 0.50 1 d P . .
O11 O 0.5142(17) 1.0095(8) 0.3353(14) 0.222(10) 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'
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
N9 Ni1 N4 88.75(18) . . ?
N9 Ni1 N7 178.36(18) . . ?
N4 Ni1 N7 91.64(18) . . ?
N9 Ni1 N10 96.28(19) . . ?
N4 Ni1 N10 90.21(19) . . ?
N7 Ni1 N10 85.31(18) . . ?
N9 Ni1 N8 84.80(18) . . ?
N4 Ni1 N8 91.85(19) . . ?
N7 Ni1 N8 93.59(18) . . ?
N10 Ni1 N8 177.69(18) . . ?
N9 Ni1 N1 91.77(18) . 4_575 ?
N4 Ni1 N1 178.5(2) . 4_575 ?
N7 Ni1 N1 87.80(17) . 4_575 ?
N10 Ni1 N1 91.17(18) . 4_575 ?
N8 Ni1 N1 86.76(17) . 4_575 ?
N6 Cr1 C2 97.6(2) . . ?
N6 Cr1 C3 95.2(3) . . ?
C2 Cr1 C3 92.0(3) . . ?
N6 Cr1 C5 93.1(2) . . ?
C2 Cr1 C5 168.5(3) . . ?
C3 Cr1 C5 91.4(3) . . ?
N6 Cr1 C1 95.3(2) . . ?
C2 Cr1 C1 89.1(2) . . ?
C3 Cr1 C1 169.2(2) . . ?
C5 Cr1 C1 85.5(2) . . ?
N6 Cr1 C4 176.9(2) . . ?
C2 Cr1 C4 85.5(2) . . ?
C3 Cr1 C4 84.3(3) . . ?
C5 Cr1 C4 83.8(2) . . ?
C1 Cr1 C4 85.1(2) . . ?
O3 Cl1 O2 109.3(3) . . ?
O3 Cl1 O4 109.2(4) . . ?
O2 Cl1 O4 110.3(3) . . ?
O3 Cl1 O5 109.7(3) . . ?
O2 Cl1 O5 109.4(3) . . ?
O4 Cl1 O5 109.0(3) . . ?
O1 N6 Cr1 176.4(5) . . ?
C4 N4 Ni1 169.9(5) . . ?
C6 N7 C15 115.4(4) . . ?
C6 N7 Ni1 114.2(3) . . ?
C15 N7 Ni1 105.8(3) . . ?
C6 N7 H7 107.0 . . ?
C15 N7 H7 107.0 . . ?
Ni1 N7 H7 107.0 . . ?
C8 N8 C7 115.1(5) . . ?
C8 N8 Ni1 105.5(3) . . ?
C7 N8 Ni1 114.1(3) . . ?
C8 N8 H8 107.3 . . ?
C7 N8 H8 107.3 . . ?
Ni1 N8 H8 107.3 . . ?
C9 N9 C10 114.2(4) . . ?
C9 N9 Ni1 106.3(4) . . ?
C10 N9 Ni1 113.5(4) . . ?
C9 N9 H9 107.5 . . ?
C10 N9 H9 107.5 . . ?
Ni1 N9 H9 107.5 . . ?
C14 N10 C13 115.4(5) . . ?
C14 N10 Ni1 105.1(4) . . ?
C13 N10 Ni1 112.6(3) . . ?
C14 N10 H10 107.8 . . ?
C13 N10 H10 107.8 . . ?
Ni1 N10 H10 107.8 . . ?
N1 C1 Cr1 172.9(5) . . ?
N2 C2 Cr1 176.2(7) . . ?
N3 C3 Cr1 175.1(9) . . ?
N4 C4 Cr1 173.0(5) . . ?
N5 C5 Cr1 177.7(6) . . ?
N11 C6 N7 112.9(4) . . ?
N11 C6 H6A 109.0 . . ?
N7 C6 H6A 109.0 . . ?
N11 C6 H6B 109.0 . . ?
N7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 N11 C7 116.6(4) . . ?
C6 N11 C16 113.7(5) . . ?
C7 N11 C16 115.6(4) . . ?
N11 C7 N8 113.6(5) . . ?
N11 C7 H7A 108.8 . . ?
N8 C7 H7A 108.8 . . ?
N11 C7 H7B 108.8 . . ?
N8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N8 C8 C9 108.5(5) . . ?
N8 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N8 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N9 C9 C8 108.2(5) . . ?
N9 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
N9 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
N12 C10 N9 113.3(4) . . ?
N12 C10 H10A 108.9 . . ?
N9 C10 H10A 108.9 . . ?
N12 C10 H10B 108.9 . . ?
N9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C13 N12 C10 116.6(5) . . ?
C13 N12 C11 116.5(5) . . ?
C10 N12 C11 113.4(5) . . ?
N12 C13 N10 112.7(5) . . ?
N12 C13 H13A 109.0 . . ?
N10 C13 H13A 109.1 . . ?
N12 C13 H13B 109.0 . . ?
N10 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N10 C14 C15 108.8(5) . . ?
N10 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N10 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N7 C15 C14 107.1(4) . . ?
N7 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
N7 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
N11 C16 C17 111.4(5) . . ?
N11 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N11 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N14 C17 C16 109.6(5) . . ?
N14 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N14 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 N14 H14C 109.5 . . ?
C17 N14 H14D 109.5 . . ?
H14C N14 H14D 109.5 . . ?
C17 N14 H14E 109.5 . . ?
H14C N14 H14E 109.5 . . ?
H14D N14 H14E 109.5 . . ?
N12 C11 C12 111.0(6) . . ?
N12 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N12 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 N13 109.5(5) . . ?
C11 C12 H12A 109.8 . . ?
N13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
N13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C12 N13 H13C 109.5 . . ?
C12 N13 H13D 109.5 . . ?
H13C N13 H13D 109.5 . . ?
C12 N13 H13E 109.5 . . ?
H13C N13 H13E 109.5 . . ?
H13D N13 H13E 109.5 . . ?
C1 N1 Ni1 153.6(5) . 4_576 ?
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 N9 2.049(5) . ?
Ni1 N4 2.065(5) . ?
Ni1 N7 2.069(4) . ?
Ni1 N10 2.070(5) . ?
Ni1 N8 2.082(4) . ?
Ni1 N1 2.110(5) 4_575 ?
Cr1 N6 1.707(5) . ?
Cr1 C2 2.002(8) . ?
Cr1 C3 2.032(7) . ?
Cr1 C5 2.045(8) . ?
Cr1 C1 2.063(6) . ?
Cr1 C4 2.093(7) . ?
Cl1 O3 1.427(5) . ?
Cl1 O2 1.429(4) . ?
Cl1 O4 1.435(5) . ?
Cl1 O5 1.456(5) . ?
O1 N6 1.209(6) . ?
N2 C2 1.160(8) . ?
N3 C3 1.161(8) . ?
N4 C4 1.138(7) . ?
N5 C5 1.158(8) . ?
N7 C6 1.468(7) . ?
N7 C15 1.500(7) . ?
N7 H7 0.9100 . ?
N8 C8 1.472(7) . ?
N8 C7 1.471(7) . ?
N8 H8 0.9100 . ?
N9 C9 1.476(7) . ?
N9 C10 1.494(7) . ?
N9 H9 0.9100 . ?
N10 C14 1.480(7) . ?
N10 C13 1.489(7) . ?
N10 H10 0.9100 . ?
C1 N1 1.141(6) . ?
C6 N11 1.455(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N11 C7 1.454(7) . ?
N11 C16 1.457(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.500(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N12 1.455(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N12 C13 1.448(7) . ?
N12 C11 1.462(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.507(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.507(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N14 1.467(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
N14 H14C 0.8900 . ?
N14 H14D 0.8900 . ?
N14 H14E 0.8900 . ?
C11 C12 1.480(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N13 1.503(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N13 H13C 0.8900 . ?
N13 H13D 0.8900 . ?
N13 H13E 0.8900 . ?
N1 Ni1 2.110(5) 4_576 ?
