#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179247 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/67/4316799.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_4316799
loop_
_publ_author_name
'Sujit Sasmal'
'Susanta Hazra'
'Parimal Kundu'
'Samit Majumder'
'Núria Aliaga-Alcalde'
'Eliseo Ruiz'
'Sasankasekhar Mohanta'
_publ_section_title
;
 Magneto-Structural Correlation Studies and Theoretical Calculations of a
 Unique Family of Single End-to-End Azide-Bridged NiII4 Cyclic Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9517
_journal_page_last               9526
_journal_paper_doi               10.1021/ic101209m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C56 H76 N20 Ni4 O8'
_chemical_formula_sum            'C56 H76 N20 Ni4 O8'
_chemical_formula_weight         1392.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 111.190(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1087(8)
_cell_length_b                   20.8959(14)
_cell_length_c                   13.0900(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3088.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'π and ω 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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44801
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.7173
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     793
_refine_ls_number_reflns         15221
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.8211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                12884
_reflns_number_total             15221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101209m_si_002_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_database_code               4316799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C1 C 0.2228(3) 0.79637(17) 0.3785(3) 0.0226(7) Uani 1 1 d . . .
C2 C 0.2634(4) 0.83131(18) 0.4771(3) 0.0269(8) Uani 1 1 d . . .
H2 H 0.3148 0.8654 0.4833 0.032 Uiso 1 1 calc R . .
C3 C 0.2304(4) 0.8172(2) 0.5646(3) 0.0352(9) Uani 1 1 d . . .
H3 H 0.2577 0.8425 0.6272 0.042 Uiso 1 1 calc R . .
C4 C 0.1571(4) 0.7657(2) 0.5609(3) 0.0357(10) Uani 1 1 d . . .
H4 H 0.1342 0.7564 0.6198 0.043 Uiso 1 1 calc R . .
C5 C 0.1190(4) 0.7287(2) 0.4678(3) 0.0336(9) Uani 1 1 d . . .
H5 H 0.0712 0.6935 0.4655 0.040 Uiso 1 1 calc R . .
C6 C 0.1494(3) 0.74200(17) 0.3761(3) 0.0229(7) Uani 1 1 d . . .
C7 C 0.1022(3) 0.69899(18) 0.2847(3) 0.0302(8) Uani 1 1 d . . .
H7 H 0.0624 0.6630 0.2955 0.036 Uiso 1 1 calc R . .
C8 C 0.0467(5) 0.6608(2) 0.1026(4) 0.0458(11) Uani 1 1 d . . .
H8A H -0.0370 0.6712 0.0732 0.055 Uiso 1 1 calc R . .
H8B H 0.0554 0.6174 0.1309 0.055 Uiso 1 1 calc R . .
C9 C 0.0980(5) 0.6657(2) 0.0133(4) 0.0415(10) Uani 1 1 d . . .
H9A H 0.1784 0.6493 0.0404 0.050 Uiso 1 1 calc R . .
H9B H 0.0516 0.6396 -0.0486 0.050 Uiso 1 1 calc R . .
C10 C 0.1717(4) 0.7334(2) -0.0951(3) 0.0411(11) Uani 1 1 d . . .
H10A H 0.2525 0.7219 -0.0510 0.049 Uiso 1 1 calc R . .
H10B H 0.1414 0.7010 -0.1515 0.049 Uiso 1 1 calc R . .
C11 C 0.1731(4) 0.7953(2) -0.1484(3) 0.0415(11) Uani 1 1 d . . .
H11A H 0.2192 0.7915 -0.1952 0.050 Uiso 1 1 calc R . .
H11B H 0.2102 0.8274 -0.0931 0.050 Uiso 1 1 calc R . .
C12 C 0.0495(4) 0.8158(2) -0.2155(3) 0.0351(9) Uani 1 1 d . . .
H12A H 0.0138 0.7855 -0.2743 0.042 Uiso 1 1 calc R . .
H12B H 0.0507 0.8575 -0.2476 0.042 Uiso 1 1 calc R . .
C13 C -0.0219(4) 0.81880(19) -0.1415(3) 0.0278(8) Uani 1 1 d . . .
H13A H 0.0125 0.8504 -0.0845 0.033 Uiso 1 1 calc R . .
H13B H -0.1024 0.8319 -0.1838 0.033 Uiso 1 1 calc R . .
C14 C -0.0236(3) 0.75444(18) -0.0900(3) 0.0258(7) Uani 1 1 d . . .
H14A H -0.0704 0.7573 -0.0436 0.031 Uiso 1 1 calc R . .
H14B H -0.0610 0.7233 -0.1471 0.031 Uiso 1 1 calc R . .
C15 C 0.0413(3) 0.98440(16) -0.0188(3) 0.0208(7) Uani 1 1 d . . .
C16 C 0.0939(4) 0.98266(17) -0.0995(3) 0.0253(7) Uani 1 1 d . . .
H16 H 0.1756 0.9777 -0.0775 0.030 Uiso 1 1 calc R . .
C17 C 0.0282(4) 0.98810(18) -0.2090(3) 0.0322(9) Uani 1 1 d . . .
H17 H 0.0663 0.9869 -0.2592 0.039 Uiso 1 1 calc R . .
C18 C -0.0946(4) 0.9954(2) -0.2471(3) 0.0367(9) Uani 1 1 d . . .
H18 H -0.1388 0.9989 -0.3216 0.044 Uiso 1 1 calc R . .
C19 C -0.1479(4) 0.9970(2) -0.1706(3) 0.0336(8) Uani 1 1 d . . .
H19 H -0.2299 1.0009 -0.1944 0.040 Uiso 1 1 calc R . .
C20 C -0.0827(3) 0.99291(17) -0.0578(3) 0.0244(7) Uani 1 1 d . . .
C21 C -0.1494(3) 1.0021(2) 0.0132(3) 0.0306(8) Uani 1 1 d . . .
H21 H -0.2315 1.0028 -0.0197 0.037 Uiso 1 1 calc R . .
C22 C -0.1862(4) 1.0190(2) 0.1749(4) 0.0403(11) Uani 1 1 d . . .
H22A H -0.2611 1.0359 0.1255 0.048 Uiso 1 1 calc R . .
H22B H -0.2011 0.9788 0.2044 0.048 Uiso 1 1 calc R . .
C23 C -0.1313(4) 1.0638(2) 0.2624(5) 0.0495(13) Uani 1 1 d . . .
H23A H -0.1834 1.0710 0.3027 0.059 Uiso 1 1 calc R . .
H23B H -0.1201 1.1044 0.2315 0.059 Uiso 1 1 calc R . .
C24 C 0.0432(5) 1.0977(2) 0.4010(4) 0.0500(13) Uani 1 1 d . . .
H24A H -0.0060 1.1146 0.4389 0.060 Uiso 1 1 calc R . .
H24B H 0.0483 1.1298 0.3494 0.060 Uiso 1 1 calc R . .
C25 C 0.1647(6) 1.0841(3) 0.4823(4) 0.0661(18) Uani 1 1 d . . .
H25A H 0.1971 1.1226 0.5238 0.079 Uiso 1 1 calc R . .
H25B H 0.2164 1.0714 0.4440 0.079 Uiso 1 1 calc R . .
C26 C 0.1594(5) 1.0304(4) 0.5608(4) 0.076(2) Uani 1 1 d . . .
H26A H 0.1259 1.0468 0.6126 0.092 Uiso 1 1 calc R . .
H26B H 0.2388 1.0151 0.6018 0.092 Uiso 1 1 calc R . .
C27 C 0.0823(5) 0.9744(2) 0.4947(4) 0.0516(14) Uani 1 1 d . . .
H27A H 0.1266 0.9515 0.4576 0.062 Uiso 1 1 calc R . .
H27B H 0.0672 0.9450 0.5454 0.062 Uiso 1 1 calc R . .
C28 C -0.0273(5) 0.9940(2) 0.4160(5) 0.0506(13) Uani 1 1 d . . .
H28A H -0.0758 1.0128 0.4531 0.061 Uiso 1 1 calc R . .
H28B H -0.0689 0.9569 0.3757 0.061 Uiso 1 1 calc R . .
C29 C 0.4832(3) 1.05523(17) 0.4525(3) 0.0223(7) Uani 1 1 d . . .
C30 C 0.4661(3) 1.01725(18) 0.5346(3) 0.0278(8) Uani 1 1 d . . .
H30 H 0.4244 0.9791 0.5147 0.033 Uiso 1 1 calc R . .
C31 C 0.5098(4) 1.0352(2) 0.6445(3) 0.0324(8) Uani 1 1 d . . .
H31 H 0.4953 1.0096 0.6964 0.039 Uiso 1 1 calc R . .
C32 C 0.5751(4) 1.0912(2) 0.6768(3) 0.0324(8) Uani 1 1 d . . .
H32 H 0.6043 1.1036 0.7500 0.039 Uiso 1 1 calc R . .
C33 C 0.5957(3) 1.12763(18) 0.5995(3) 0.0282(8) Uani 1 1 d . . .
H33 H 0.6406 1.1647 0.6215 0.034 Uiso 1 1 calc R . .
C34 C 0.5513(3) 1.11147(18) 0.4862(3) 0.0243(7) Uani 1 1 d . . .
C35 C 0.5795(3) 1.15580(19) 0.4149(3) 0.0296(8) Uani 1 1 d . . .
H35 H 0.6278 1.1903 0.4477 0.036 Uiso 1 1 calc R . .
C36 C 0.5843(4) 1.2004(2) 0.2512(4) 0.0373(10) Uani 1 1 d . . .
H36A H 0.6531 1.1850 0.2373 0.045 Uiso 1 1 calc R . .
H36B H 0.6061 1.2394 0.2942 0.045 Uiso 1 1 calc R . .
C37 C 0.4854(4) 1.2136(2) 0.1453(4) 0.0364(9) Uani 1 1 d . . .
H37A H 0.4188 1.2315 0.1600 0.044 Uiso 1 1 calc R . .
H37B H 0.5112 1.2448 0.1038 0.044 Uiso 1 1 calc R . .
C38 C 0.3356(4) 1.1731(2) -0.0101(4) 0.0403(10) Uani 1 1 d . . .
H38A H 0.3509 1.2098 -0.0485 0.048 Uiso 1 1 calc R . .
H38B H 0.2779 1.1859 0.0216 0.048 Uiso 1 1 calc R . .
C39 C 0.2844(4) 1.1187(3) -0.0918(4) 0.0487(12) Uani 1 1 d . . .
H39A H 0.2628 1.0833 -0.0547 0.058 Uiso 1 1 calc R . .
H39B H 0.2132 1.1334 -0.1497 0.058 Uiso 1 1 calc R . .
C40 C 0.3727(5) 1.0956(3) -0.1413(4) 0.0507(13) Uani 1 1 d . . .
H40A H 0.3852 1.1285 -0.1882 0.061 Uiso 1 1 calc R . .
H40B H 0.3425 1.0577 -0.1854 0.061 Uiso 1 1 calc R . .
C41 C 0.4902(5) 1.0800(2) -0.0481(4) 0.0448(11) Uani 1 1 d . . .
H41A H 0.4793 1.0432 -0.0076 0.054 Uiso 1 1 calc R . .
H41B H 0.5496 1.0691 -0.0789 0.054 Uiso 1 1 calc R . .
C42 C 0.5328(4) 1.1356(2) 0.0285(3) 0.0342(9) Uani 1 1 d . . .
H42A H 0.6074 1.1244 0.0856 0.041 Uiso 1 1 calc R . .
H42B H 0.5470 1.1718 -0.0115 0.041 Uiso 1 1 calc R . .
C43 C 0.5101(3) 0.88468(16) 0.0535(3) 0.0207(7) Uani 1 1 d . . .
C44 C 0.4250(4) 0.90558(18) -0.0461(3) 0.0282(8) Uani 1 1 d . . .
H44 H 0.3500 0.9169 -0.0480 0.034 Uiso 1 1 calc R . .
C45 C 0.4495(4) 0.90990(19) -0.1415(3) 0.0329(9) Uani 1 1 d . . .
H45 H 0.3911 0.9239 -0.2058 0.039 Uiso 1 1 calc R . .
C46 C 0.5597(4) 0.8936(2) -0.1419(4) 0.0379(10) Uani 1 1 d . . .
H46 H 0.5763 0.8976 -0.2057 0.046 Uiso 1 1 calc R . .
C47 C 0.6435(4) 0.87186(19) -0.0486(4) 0.0340(9) Uani 1 1 d . . .
H47 H 0.7171 0.8600 -0.0496 0.041 Uiso 1 1 calc R . .
C48 C 0.6222(3) 0.86660(18) 0.0508(3) 0.0254(8) Uani 1 1 d . . .
C49 C 0.7190(3) 0.83910(17) 0.1422(3) 0.0270(8) Uani 1 1 d . . .
H49 H 0.7873 0.8277 0.1297 0.032 Uiso 1 1 calc R . .
C50 C 0.8208(3) 0.7989(2) 0.3214(4) 0.0339(9) Uani 1 1 d . . .
H50A H 0.8910 0.8047 0.3031 0.041 Uiso 1 1 calc R . .
H50B H 0.8068 0.7534 0.3248 0.041 Uiso 1 1 calc R . .
C51 C 0.8383(3) 0.8297(2) 0.4297(4) 0.0343(9) Uani 1 1 d . . .
H51A H 0.9026 0.8084 0.4866 0.041 Uiso 1 1 calc R . .
H51B H 0.8605 0.8741 0.4276 0.041 Uiso 1 1 calc R . .
C52 C 0.7198(4) 0.76033(19) 0.4955(3) 0.0304(8) Uani 1 1 d . . .
H52A H 0.7941 0.7483 0.5522 0.036 Uiso 1 1 calc R . .
H52B H 0.7051 0.7308 0.4347 0.036 Uiso 1 1 calc R . .
C53 C 0.6204(4) 0.7544(2) 0.5403(3) 0.0365(9) Uani 1 1 d . . .
H53A H 0.6177 0.7109 0.5651 0.044 Uiso 1 1 calc R . .
H53B H 0.5452 0.7634 0.4823 0.044 Uiso 1 1 calc R . .
C54 C 0.6385(4) 0.8008(2) 0.6359(4) 0.0429(11) Uani 1 1 d . . .
H54A H 0.5705 0.7992 0.6584 0.052 Uiso 1 1 calc R . .
H54B H 0.7081 0.7885 0.6979 0.052 Uiso 1 1 calc R . .
C55 C 0.6539(4) 0.8683(2) 0.5999(3) 0.0385(10) Uani 1 1 d . . .
H55A H 0.5797 0.8828 0.5459 0.046 Uiso 1 1 calc R . .
H55B H 0.6742 0.8969 0.6625 0.046 Uiso 1 1 calc R . .
C56 C 0.7501(4) 0.87117(19) 0.5514(3) 0.0306(8) Uani 1 1 d . . .
H56A H 0.7550 0.9145 0.5270 0.037 Uiso 1 1 calc R . .
H56B H 0.8255 0.8610 0.6082 0.037 Uiso 1 1 calc R . .
N1 N 0.1093(3) 0.70526(15) 0.1901(3) 0.0271(7) Uani 1 1 d . . .
N2 N 0.0986(3) 0.73237(15) -0.0233(3) 0.0283(7) Uani 1 1 d . . .
N3 N 0.0168(3) 0.82982(15) 0.1168(3) 0.0249(6) Uani 1 1 d . . .
N4 N 0.0195(2) 0.86859(13) 0.1820(2) 0.0189(6) Uani 1 1 d . . .
N5 N 0.0215(3) 0.90755(14) 0.2488(2) 0.0212(6) Uani 1 1 d . . .
N6 N -0.1056(3) 1.00931(17) 0.1166(3) 0.0285(7) Uani 1 1 d . . .
N7 N -0.0113(3) 1.0394(2) 0.3412(3) 0.0370(8) Uani 1 1 d . . .
N8 N 0.1109(3) 1.09471(17) 0.2034(4) 0.0460(11) Uani 1 1 d . . .
N9 N 0.1993(3) 1.11463(14) 0.2035(2) 0.0200(6) Uani 1 1 d . . .
N10 N 0.2857(3) 1.13823(17) 0.2047(5) 0.0536(13) Uani 1 1 d . . .
N11 N 0.5444(3) 1.15191(16) 0.3112(3) 0.0289(7) Uani 1 1 d . . .
N12 N 0.4469(3) 1.15406(15) 0.0789(3) 0.0267(6) Uani 1 1 d . . .
N13 N 0.5794(3) 1.03371(16) 0.2117(3) 0.0264(7) Uani 1 1 d . . .
N14 N 0.6170(3) 0.99106(14) 0.2724(2) 0.0217(6) Uani 1 1 d . . .
N15 N 0.6587(3) 0.94785(15) 0.3325(3) 0.0271(7) Uani 1 1 d . . .
N16 N 0.7180(3) 0.82942(15) 0.2375(3) 0.0254(6) Uani 1 1 d . . .
N17 N 0.7301(3) 0.82661(15) 0.4574(3) 0.0251(6) Uani 1 1 d . . .
N18 N 0.5234(3) 0.76130(14) 0.2726(3) 0.0259(7) Uani 1 1 d . . .
N19 N 0.4288(3) 0.74872(15) 0.2108(2) 0.0214(6) Uani 1 1 d . . .
N20 N 0.3340(3) 0.73366(15) 0.1483(3) 0.0247(6) Uani 1 1 d . . .
Ni1 Ni 0.17780(4) 0.78029(4) 0.13882(3) 0.01659(9) Uani 1 1 d . . .
Ni2 Ni 0.06238(4) 1.00187(4) 0.21746(4) 0.01809(9) Uani 1 1 d . . .
Ni3 Ni 0.43637(4) 1.08728(4) 0.21375(3) 0.01820(9) Uani 1 1 d . . .
Ni4 Ni 0.59215(4) 0.85407(4) 0.29538(4) 0.01877(9) Uani 1 1 d . . .
O1 O 0.2534(2) 0.81435(12) 0.29636(18) 0.0212(5) Uani 1 1 d . . .
O2 O 0.2410(2) 0.86309(12) 0.09169(18) 0.0196(5) Uani 1 1 d . . .
O3 O 0.1093(2) 0.97638(13) 0.0853(2) 0.0227(5) Uani 1 1 d . . .
O4 O 0.2325(2) 0.97655(12) 0.3155(2) 0.0218(5) Uani 1 1 d . . .
O5 O 0.4335(2) 1.03627(13) 0.3478(2) 0.0245(5) Uani 1 1 d . . .
O6 O 0.3368(2) 1.01213(12) 0.11951(19) 0.0229(5) Uani 1 1 d . . .
O7 O 0.4813(2) 0.88291(12) 0.14085(19) 0.0211(5) Uani 1 1 d . . .
O8 O 0.4573(2) 0.88252(13) 0.3489(2) 0.0228(5) 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'
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
O1 C1 C2 119.6(3) . . ?
O1 C1 C6 124.4(3) . . ?
C2 C1 C6 116.0(3) . . ?
C3 C2 C1 122.8(4) . . ?
C2 C3 C4 120.9(4) . . ?
C5 C4 C3 118.3(3) . . ?
C4 C5 C6 122.6(4) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 116.1(3) . . ?
C1 C6 C7 124.7(3) . . ?
N1 C7 C6 126.5(3) . . ?
N1 C8 C9 108.8(3) . . ?
N2 C9 C8 111.5(3) . . ?
C11 C10 N2 114.8(3) . . ?
C10 C11 C12 110.3(4) . . ?
C11 C12 C13 108.5(3) . . ?
C14 C13 C12 110.6(3) . . ?
N2 C14 C13 111.5(3) . . ?
O3 C15 C20 124.9(3) . . ?
O3 C15 C16 119.0(3) . . ?
C20 C15 C16 116.1(3) . . ?
C17 C16 C15 122.0(4) . . ?
C16 C17 C18 121.6(4) . . ?
C19 C18 C17 117.6(4) . . ?
C18 C19 C20 122.1(4) . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 C21 115.8(3) . . ?
C15 C20 C21 123.5(3) . . ?
N6 C21 C20 125.8(3) . . ?
C23 C22 N6 107.7(3) . . ?
C22 C23 N7 111.8(3) . . ?
N7 C24 C25 111.0(4) . . ?
C24 C25 C26 110.2(4) . . ?
C25 C26 C27 109.9(4) . . ?
C28 C27 C26 114.0(5) . . ?
C27 C28 N7 111.5(4) . . ?
O5 C29 C30 118.5(3) . . ?
O5 C29 C34 124.1(3) . . ?
C30 C29 C34 117.4(3) . . ?
C31 C30 C29 122.0(4) . . ?
C32 C31 C30 120.1(4) . . ?
C33 C32 C31 118.8(4) . . ?
C32 C33 C34 122.8(4) . . ?
C29 C34 C33 118.8(3) . . ?
C29 C34 C35 125.5(3) . . ?
C33 C34 C35 115.7(3) . . ?
N11 C35 C34 125.8(3) . . ?
N11 C36 C37 108.4(3) . . ?
N12 C37 C36 111.3(3) . . ?
N12 C38 C39 111.9(4) . . ?
C40 C39 C38 111.4(4) . . ?
C39 C40 C41 108.7(4) . . ?
C42 C41 C40 111.3(4) . . ?
N12 C42 C41 112.0(4) . . ?
O7 C43 C44 118.7(3) . . ?
O7 C43 C48 124.8(3) . . ?
C44 C43 C48 116.4(3) . . ?
C45 C44 C43 122.1(4) . . ?
C46 C45 C44 120.7(4) . . ?
C47 C46 C45 119.4(3) . . ?
C46 C47 C48 121.9(4) . . ?
C47 C48 C43 119.6(4) . . ?
C47 C48 C49 115.2(3) . . ?
C43 C48 C49 125.2(3) . . ?
N16 C49 C48 125.4(3) . . ?
N16 C50 C51 108.1(3) . . ?
N17 C51 C50 112.2(3) . . ?
N17 C52 C53 112.2(3) . . ?
C52 C53 C54 111.3(4) . . ?
C55 C54 C53 109.3(3) . . ?
C56 C55 C54 111.4(4) . . ?
N17 C56 C55 113.7(3) . . ?
C7 N1 C8 119.9(2) . . ?
C7 N1 Ni1 125.9(2) . . ?
C8 N1 Ni1 113.41(18) . . ?
C9 N2 C14 111.2(2) . . ?
C9 N2 C10 106.8(3) . . ?
C14 N2 C10 108.1(2) . . ?
C9 N2 Ni1 99.62(17) . . ?
C14 N2 Ni1 114.39(17) . . ?
C10 N2 Ni1 116.17(19) . . ?
N4 N3 Ni1 117.0(2) . . ?
N3 N4 N5 179.2(3) . . ?
N4 N5 Ni2 116.1(2) . . ?
C21 N6 C22 118.3(2) . . ?
C21 N6 Ni2 128.99(19) . . ?
C22 N6 Ni2 112.46(19) . . ?
C28 N7 C24 109.4(3) . . ?
C28 N7 C23 110.6(3) . . ?
C24 N7 C23 102.5(3) . . ?
C28 N7 Ni2 116.7(2) . . ?
C24 N7 Ni2 116.9(2) . . ?
C23 N7 Ni2 99.03(19) . . ?
N9 N8 Ni2 129.7(3) . . ?
N8 N9 N10 175.8(4) . . ?
N9 N10 Ni3 123.8(3) . . ?
C35 N11 C36 118.7(3) . . ?
C35 N11 Ni3 128.1(2) . . ?
C36 N11 Ni3 113.2(3) . . ?
C42 N12 C38 107.9(3) . . ?
C42 N12 C37 110.9(3) . . ?
C38 N12 C37 103.7(3) . . ?
C42 N12 Ni3 115.6(2) . . ?
C38 N12 Ni3 118.8(3) . . ?
C37 N12 Ni3 98.7(2) . . ?
N14 N13 Ni3 121.6(2) . . ?
N13 N14 N15 177.4(3) . . ?
N14 N15 Ni4 121.4(3) . . ?
C49 N16 C50 119.7(3) . . ?
C49 N16 Ni4 127.7(3) . . ?
C50 N16 Ni4 112.6(2) . . ?
C51 N17 C56 106.3(3) . . ?
C51 N17 C52 108.1(3) . . ?
C56 N17 C52 108.2(3) . . ?
C51 N17 Ni4 100.3(2) . . ?
C56 N17 Ni4 117.5(2) . . ?
C52 N17 Ni4 115.4(2) . . ?
N19 N18 Ni4 123.3(2) . . ?
N18 N19 N20 177.6(3) . . ?
N19 N20 Ni1 123.1(2) . . ?
N1 Ni1 O1 91.32(12) . . ?
N1 Ni1 O2 175.11(11) . . ?
O1 Ni1 O2 86.06(9) . . ?
N1 Ni1 N20 95.21(13) . . ?
O1 Ni1 N20 92.11(11) . . ?
O2 Ni1 N20 89.03(11) . . ?
N1 Ni1 N3 87.49(13) . . ?
O1 Ni1 N3 91.23(11) . . ?
O2 Ni1 N3 88.43(11) . . ?
N20 Ni1 N3 175.66(13) . . ?
N1 Ni1 N2 83.06(13) . . ?
O1 Ni1 N2 173.48(11) . . ?
O2 Ni1 N2 99.78(11) . . ?
N20 Ni1 N2 85.14(12) . . ?
N3 Ni1 N2 91.82(12) . . ?
N6 Ni2 N8 97.10(15) . . ?
N6 Ni2 O4 169.52(13) . . ?
N8 Ni2 O4 92.55(13) . . ?
N6 Ni2 O3 89.40(11) . . ?
N8 Ni2 O3 89.68(14) . . ?
O4 Ni2 O3 86.55(10) . . ?
N6 Ni2 N5 86.92(13) . . ?
N8 Ni2 N5 174.31(17) . . ?
O4 Ni2 N5 83.76(11) . . ?
O3 Ni2 N5 94.40(10) . . ?
N6 Ni2 N7 82.76(14) . . ?
N8 Ni2 N7 86.34(16) . . ?
O4 Ni2 N7 102.01(12) . . ?
O3 Ni2 N7 170.70(13) . . ?
N5 Ni2 N7 90.19(13) . . ?
N11 Ni3 O5 90.86(12) . . ?
N11 Ni3 N13 90.92(14) . . ?
O5 Ni3 N13 90.20(11) . . ?
N11 Ni3 N10 92.81(16) . . ?
O5 Ni3 N10 91.62(15) . . ?
N13 Ni3 N10 175.82(18) . . ?
N11 Ni3 O6 173.87(13) . . ?
O5 Ni3 O6 86.00(9) . . ?
N13 Ni3 O6 83.84(12) . . ?
N10 Ni3 O6 92.53(14) . . ?
N11 Ni3 N12 82.74(13) . . ?
O5 Ni3 N12 173.17(11) . . ?
N13 Ni3 N12 92.25(12) . . ?
N10 Ni3 N12 86.37(15) . . ?
O6 Ni3 N12 100.59(11) . . ?
N16 Ni4 O7 91.07(11) . . ?
N16 Ni4 O8 177.21(12) . . ?
O7 Ni4 O8 86.30(9) . . ?
N16 Ni4 N18 91.47(13) . . ?
O7 Ni4 N18 92.65(11) . . ?
O8 Ni4 N18 89.57(11) . . ?
N16 Ni4 N15 92.68(13) . . ?
O7 Ni4 N15 90.76(11) . . ?
O8 Ni4 N15 86.44(12) . . ?
N18 Ni4 N15 174.57(13) . . ?
N16 Ni4 N17 83.29(13) . . ?
O7 Ni4 N17 173.28(10) . . ?
O8 Ni4 N17 99.28(11) . . ?
N18 Ni4 N17 91.14(12) . . ?
N15 Ni4 N17 85.88(12) . . ?
C1 O1 Ni1 124.57(16) . . ?
C15 O3 Ni2 124.71(15) . . ?
C29 O5 Ni3 125.19(16) . . ?
C43 O7 Ni4 125.3(2) . . ?
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
C1 O1 1.312(3) . ?
C1 C2 1.408(5) . ?
C1 C6 1.436(5) . ?
C2 C3 1.375(5) . ?
C3 C4 1.384(7) . ?
C4 C5 1.374(6) . ?
C5 C6 1.405(5) . ?
C6 C7 1.440(5) . ?
C7 N1 1.279(4) . ?
C8 N1 1.457(4) . ?
C8 C9 1.513(7) . ?
C9 N2 1.474(5) . ?
C10 C11 1.473(7) . ?
C10 N2 1.506(4) . ?
C11 C12 1.498(6) . ?
C12 C13 1.514(5) . ?
C13 C14 1.508(5) . ?
C14 N2 1.495(4) . ?
C15 O3 1.323(3) . ?
C15 C20 1.412(5) . ?
C15 C16 1.418(5) . ?
C16 C17 1.370(5) . ?
C17 C18 1.396(6) . ?
C18 C19 1.373(6) . ?
C19 C20 1.404(5) . ?
C20 C21 1.448(5) . ?
C21 N6 1.272(4) . ?
C22 C23 1.442(7) . ?
C22 N6 1.453(4) . ?
C23 N7 1.533(5) . ?
C24 N7 1.469(5) . ?
C24 C25 1.498(9) . ?
C25 C26 1.540(9) . ?
C26 C27 1.550(9) . ?
C27 C28 1.415(8) . ?
C28 N7 1.426(5) . ?
C29 O5 1.342(4) . ?
C29 C30 1.410(5) . ?
C29 C34 1.412(5) . ?
C30 C31 1.392(5) . ?
C31 C32 1.391(6) . ?
C32 C33 1.359(6) . ?
C33 C34 1.423(5) . ?
C34 C35 1.441(5) . ?
C35 N11 1.270(4) . ?
C36 N11 1.467(5) . ?
C36 C37 1.494(6) . ?
C37 N12 1.492(5) . ?
C38 N12 1.482(5) . ?
C38 C39 1.531(7) . ?
C39 C40 1.516(8) . ?
C40 C41 1.538(7) . ?
C41 C42 1.498(7) . ?
C42 N12 1.471(5) . ?
C43 O7 1.311(4) . ?
C43 C44 1.407(5) . ?
C43 C48 1.423(5) . ?
C44 C45 1.386(5) . ?
C45 C46 1.378(7) . ?
C46 C47 1.354(7) . ?
C47 C48 1.418(5) . ?
C48 C49 1.457(6) . ?
C49 N16 1.269(5) . ?
C50 N16 1.474(5) . ?
C50 C51 1.501(6) . ?
C51 N17 1.481(5) . ?
C52 N17 1.492(5) . ?
C52 C53 1.523(6) . ?
C53 C54 1.535(6) . ?
C54 C55 1.520(7) . ?
C55 C56 1.516(6) . ?
C56 N17 1.492(5) . ?
N1 Ni1 2.000(3) . ?
N2 Ni1 2.225(3) . ?
N3 N4 1.168(4) . ?
N3 Ni1 2.133(3) . ?
N4 N5 1.189(4) . ?
N5 Ni2 2.108(3) . ?
N6 Ni2 1.991(3) . ?
N7 Ni2 2.254(3) . ?
N8 N9 1.148(4) . ?
N8 Ni2 2.054(3) . ?
N9 N10 1.151(5) . ?
N10 Ni3 2.079(3) . ?
N11 Ni3 1.989(3) . ?
N12 Ni3 2.290(3) . ?
N13 N14 1.171(4) . ?
N13 Ni3 2.071(3) . ?
N14 N15 1.184(4) . ?
N15 Ni4 2.108(3) . ?
N16 Ni4 1.999(3) . ?
N17 Ni4 2.249(3) . ?
N18 N19 1.168(4) . ?
N18 Ni4 2.088(3) . ?
N19 N20 1.187(4) . ?
N20 Ni1 2.091(3) . ?
Ni1 O1 2.057(2) . ?
Ni1 O2 2.074(2) . ?
Ni2 O4 2.063(3) . ?
Ni2 O3 2.077(2) . ?
Ni3 O5 2.064(2) . ?
Ni3 O6 2.089(2) . ?
Ni4 O7 2.072(2) . ?
Ni4 O8 2.083(2) . ?
