#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:35:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179191 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313302.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_4313302
loop_
_publ_author_name
'Jenny Y. Yang'
'Matthew P. Shores'
'Jennifer J. Sokol'
'Jeffrey R. Long'
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jlong@cchem.berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
 High-Nuclearity Metal-Cyanide Clusters: Synthesis, Magnetic Properties,
 and Inclusion Behavior of Open-Cage Species Incorporating [(tach)M(CN)3]
 (M = Cr, Fe, Co) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1403
_journal_page_last               1419
_journal_paper_doi               10.1021/ic026065f
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        synthetic
_chemical_formula_structural
;
 [(C6H15N3)8Cr8Ni6(CN)24(C4H8O)]Br12-41(H2O)
;
_chemical_formula_sum            'C76 H210 Br12 Cr8 N48 Ni6 O42'
_chemical_formula_weight         4196.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 114.0260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.1337(8)
_cell_length_b                   19.4024(3)
_cell_length_c                   27.1889(7)
_cell_measurement_temperature    168(2)
_cell_volume                     16446.5(6)
_computing_cell_refinement
;
  SMART (Siemens, 1995), SAINT (Siemens, 1995)
;
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
;
  SAINT (Siemens, 1995), XPREP (Siemens, 1995)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       'omega scans with profile analysis'
_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  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32886
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    4.168
_exptl_absorpt_correction_T_max  0.744901
_exptl_absorpt_correction_T_min  0.43720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             8472
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.321
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         11693
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.319
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_obs          0.0797
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0934P)²+515.2755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2330
_refine_ls_wR_factor_obs         0.2177
_reflns_number_observed          6817
_reflns_number_total             11693
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic026065f-2_s2_13.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+515.2755P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+515.2755P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313302
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_detector     'CCD area detector'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni -0.02746(5) -0.42179(9) 0.34356(7) 0.0177(4) Uani 1 d . .
C1 C -0.0724(4) -0.3647(7) 0.3411(5) 0.017(3) Uani 1 d . .
N1 N -0.0968(4) -0.3248(6) 0.3400(4) 0.017(3) Uani 1 d . .
C2 C 0.0089(4) -0.3635(7) 0.3967(6) 0.019(3) Uani 1 d . .
N2 N 0.0317(4) -0.3248(6) 0.4274(4) 0.019(3) Uani 1 d . .
C3 C 0.0214(5) -0.4643(7) 0.3419(5) 0.017(3) Uani 1 d . .
N3 N 0.0528(4) -0.4835(6) 0.3420(4) 0.019(3) Uani 1 d . .
C4 C -0.0630(4) -0.4697(7) 0.2819(6) 0.020(3) Uani 1 d . .
N4 N -0.0831(4) -0.4947(6) 0.2405(5) 0.021(3) Uani 1 d . .
Ni2 Ni -0.02803(5) -0.07880(9) 0.34529(7) 0.0177(4) Uani 1 d . .
C5 C 0.0215(5) -0.0428(7) 0.3431(5) 0.019(3) Uani 1 d . .
N5 N 0.0533(4) -0.0250(6) 0.3421(4) 0.019(3) Uani 1 d . .
C6 C 0.0070(4) -0.1381(7) 0.3980(6) 0.019(3) Uani 1 d . .
N6 N 0.0288(4) -0.1782(6) 0.4290(5) 0.023(3) Uani 1 d . .
C7 C -0.0741(4) -0.1331(7) 0.3421(5) 0.019(3) Uani 1 d . .
N7 N -0.0993(4) -0.1736(6) 0.3406(4) 0.016(3) Uani 1 d . .
C8 C -0.0616(4) -0.0291(7) 0.2843(6) 0.017(3) Uani 1 d . .
N8 N -0.0817(3) -0.0055(6) 0.2421(5) 0.018(3) Uani 1 d . .
Ni3 Ni 0.14010(6) -0.24710(9) 0.34665(7) 0.0248(4) Uani 1 d . .
C9 C 0.1317(5) -0.3422(8) 0.3445(5) 0.021(3) Uani 1 d . .
N9 N 0.1228(4) -0.3984(6) 0.3430(4) 0.021(3) Uani 1 d . .
C10 C 0.1180(5) -0.2459(7) 0.3995(6) 0.025(3) Uani 1 d . .
N10 N 0.1027(4) -0.2470(6) 0.4290(4) 0.021(3) Uani 1 d . .
C11 C 0.1375(5) -0.1517(8) 0.3458(6) 0.021(3) Uani 1 d . .
N11 N 0.1299(4) -0.0939(6) 0.3435(4) 0.020(3) Uani 1 d . .
C12 C 0.1533(4) -0.2501(7) 0.2866(5) 0.018(3) Uani 1 d . .
N12 N 0.1568(3) -0.2500(5) 0.2458(4) 0.017(2) Uani 1 d . .
Cr1 Cr -0.14088(6) -0.25046(11) 0.33397(8) 0.0141(5) Uani 1 d U .
N13 N -0.1871(4) -0.1791(5) 0.3271(4) 0.018(3) Uani 1 d U .
H13A H -0.1743(4) -0.1375(5) 0.3355(4) 0.022 Uiso 1 calc R .
H13B H -0.2056(4) -0.1773(5) 0.2923(4) 0.022 Uiso 1 calc R .
N14 N -0.1207(3) -0.2500(6) 0.4162(4) 0.021(3) Uani 1 d . .
H14A H -0.1033(3) -0.2865(6) 0.4294(4) 0.025 Uiso 1 calc R .
H14B H -0.1047(3) -0.2120(6) 0.4289(4) 0.025 Uiso 1 calc R .
N15 N -0.1837(3) -0.3264(6) 0.3286(4) 0.020(3) Uani 1 d . .
H15A H -0.2022(3) -0.3297(6) 0.2939(4) 0.024 Uiso 1 calc R .
H15B H -0.1692(3) -0.3664(6) 0.3374(4) 0.024 Uiso 1 calc R .
C13 C -0.2127(5) -0.1895(8) 0.3606(7) 0.031(4) Uani 1 d U .
H13 H -0.2335(5) -0.1518(8) 0.3529(7) 0.038 Uiso 1 calc R .
C14 C -0.1835(5) -0.1875(8) 0.4195(6) 0.031(4) Uani 1 d . .
H14C H -0.2009(5) -0.1847(8) 0.4403(6) 0.037 Uiso 1 calc R .
H14D H -0.1660(5) -0.1463(8) 0.4268(6) 0.037 Uiso 1 calc R .
C15 C -0.1535(5) -0.2519(7) 0.4387(6) 0.027(3) Uani 1 d . .
H15 H -0.1391(5) -0.2513(7) 0.4781(6) 0.032 Uiso 1 calc R .
C16 C -0.1806(5) -0.3189(8) 0.4206(6) 0.030(4) Uani 1 d . .
H16A H -0.1613(5) -0.3580(8) 0.4286(6) 0.036 Uiso 1 calc R .
H16B H -0.1977(5) -0.3240(8) 0.4415(6) 0.036 Uiso 1 calc R .
C17 C -0.2098(4) -0.3202(7) 0.3623(6) 0.022(3) Uiso 1 d . .
H17 H -0.2286(4) -0.3604(7) 0.3553(6) 0.026 Uiso 1 calc R .
C18 C -0.2371(4) -0.2566(7) 0.3444(6) 0.023(3) Uiso 1 d . .
H18A H -0.2585(4) -0.2578(7) 0.3594(6) 0.028 Uiso 1 calc R .
H18B H -0.2522(4) -0.2576(7) 0.3055(6) 0.028 Uiso 1 calc R .
Cr2 Cr 0.06915(6) -0.25022(11) 0.47518(8) 0.0148(5) Uani 1 d . .
N16 N 0.0343(3) -0.2544(6) 0.5216(4) 0.022(3) Uani 1 d . .
H16C H 0.0160(3) -0.2186(6) 0.5126(4) 0.027 Uiso 1 calc R .
H16D H 0.0185(3) -0.2933(6) 0.5133(4) 0.027 Uiso 1 calc R .
N17 N 0.1110(3) -0.3229(5) 0.5237(4) 0.016(3) Uani 1 d . .
H17A H 0.0981(3) -0.3643(5) 0.5148(4) 0.020 Uiso 1 calc R .
H17B H 0.1339(3) -0.3239(5) 0.5154(4) 0.020 Uiso 1 calc R .
N18 N 0.1070(4) -0.1742(5) 0.5229(4) 0.020(3) Uani 1 d . .
H18C H 0.1298(4) -0.1695(5) 0.5145(4) 0.024 Uiso 1 calc R .
H18D H 0.0921(4) -0.1345(5) 0.5137(4) 0.024 Uiso 1 calc R .
C19 C 0.0603(4) -0.2530(8) 0.5823(5) 0.026(3) Uani 1 d . .
H19 H 0.0405(4) -0.2550(8) 0.6000(5) 0.032 Uiso 1 calc R .
C20 C 0.0899(5) -0.3167(8) 0.5995(5) 0.024(4) Uani 1 d . .
H20A H 0.1016(5) -0.3205(8) 0.6385(5) 0.029 Uiso 1 calc R .
H20B H 0.0728(5) -0.3576(8) 0.5847(5) 0.029 Uiso 1 calc R .
C21 C 0.1267(5) -0.3155(8) 0.5821(5) 0.027(4) Uani 1 d . .
H21 H 0.1458(5) -0.3542(8) 0.5992(5) 0.032 Uiso 1 calc R .
C22 C 0.1527(5) -0.2472(8) 0.6004(6) 0.032(4) Uani 1 d . .
H22A H 0.1742(5) -0.2454(8) 0.5856(6) 0.039 Uiso 1 calc R .
H22B H 0.1676(5) -0.2469(8) 0.6393(6) 0.039 Uiso 1 calc R .
C23 C 0.1233(5) -0.1813(8) 0.5817(6) 0.027(4) Uani 1 d . .
H23 H 0.1403(5) -0.1405(8) 0.5987(6) 0.032 Uiso 1 calc R .
C24 C 0.0858(4) -0.1872(7) 0.5989(6) 0.022(3) Uani 1 d . .
H24A H 0.0970(4) -0.1833(7) 0.6378(6) 0.027 Uiso 1 calc R .
H24B H 0.0665(4) -0.1487(7) 0.5837(6) 0.027 Uiso 1 calc R .
Cr3 Cr 0.11137(7) -0.50053(10) 0.34133(8) 0.0145(5) Uani 1 d U .
N19 N 0.1377(3) -0.4989(5) 0.4238(4) 0.018(3) Uani 1 d . .
H19A H 0.1491(3) -0.4568(5) 0.4343(4) 0.021 Uiso 1 calc R .
H19B H 0.1162(3) -0.5035(5) 0.4345(4) 0.021 Uiso 1 calc R .
N20 N 0.1044(4) -0.6054(5) 0.3432(5) 0.020(3) Uani 1 d U .
H20C H 0.0812(4) -0.6140(5) 0.3501(5) 0.023 Uiso 1 calc R .
H20D H 0.0989(4) -0.6220(5) 0.3101(5) 0.023 Uiso 1 calc R .
N21 N 0.1702(3) -0.5131(6) 0.3419(5) 0.022(3) Uani 1 d . .
H21A H 0.1668(3) -0.5237(6) 0.3082(5) 0.027 Uiso 1 calc R .
H21B H 0.1838(3) -0.4722(6) 0.3501(5) 0.027 Uiso 1 calc R .
C25 C 0.1715(4) -0.5510(7) 0.4539(5) 0.022(3) Uani 1 d . .
H25 H 0.1807(4) -0.5436(7) 0.4927(5) 0.027 Uiso 1 calc R .
C26 C 0.1509(5) -0.6225(8) 0.4392(6) 0.032(4) Uani 1 d . .
H26A H 0.1701(5) -0.6561(8) 0.4636(6) 0.038 Uiso 1 calc R .
H26B H 0.1245(5) -0.6227(8) 0.4446(6) 0.038 Uiso 1 calc R .
C27 C 0.1409(5) -0.6446(8) 0.3823(6) 0.028(4) Uani 1 d U .
H27 H 0.1330(5) -0.6934(8) 0.3790(6) 0.033 Uiso 1 calc R .
C28 C 0.1812(5) -0.6368(8) 0.3703(6) 0.030(4) Uani 1 d . .
H28A H 0.2029(5) -0.6689(8) 0.3928(6) 0.037 Uiso 1 calc R .
H28B H 0.1738(5) -0.6495(8) 0.3330(6) 0.037 Uiso 1 calc R .
C29 C 0.1996(4) -0.5666(8) 0.3795(6) 0.026(4) Uani 1 d . .
H29 H 0.2263(4) -0.5676(8) 0.3742(6) 0.031 Uiso 1 calc R .
C30 C 0.2104(4) -0.5426(8) 0.4393(5) 0.026(4) Uani 1 d . .
H30A H 0.2342(4) -0.5696(8) 0.4640(5) 0.031 Uiso 1 calc R .
H30B H 0.2192(4) -0.4946(8) 0.4434(5) 0.031 Uiso 1 calc R .
Cr4 Cr 0.10936(7) 0.00420(10) 0.33919(8) 0.0142(5) Uani 1 d . .
N22 N 0.1356(4) 0.0078(6) 0.4220(4) 0.020(2) Uani 1 d U .
H22C H 0.1140(4) 0.0058(6) 0.4330(4) 0.024 Uiso 1 calc R .
H22D H 0.1517(4) -0.0302(6) 0.4345(4) 0.024 Uiso 1 calc R .
N23 N 0.0909(3) 0.1043(6) 0.3364(4) 0.021(3) Uani 1 d . .
H23A H 0.0830(3) 0.1193(6) 0.3024(4) 0.025 Uiso 1 calc R .
H23B H 0.0674(3) 0.1055(6) 0.3436(4) 0.025 Uiso 1 calc R .
N24 N 0.1660(3) 0.0355(6) 0.3376(4) 0.020(3) Uani 1 d . .
H24C H 0.1839(3) -0.0010(6) 0.3461(4) 0.024 Uiso 1 calc R .
H24D H 0.1609(3) 0.0474(6) 0.3035(4) 0.024 Uiso 1 calc R .
C31 C 0.1625(5) 0.0691(7) 0.4479(6) 0.026(3) Uani 1 d U .
H31 H 0.1729(5) 0.0635(7) 0.4870(6) 0.031 Uiso 1 calc R .
C32 C 0.1361(5) 0.1343(7) 0.4326(6) 0.026(3) Uani 1 d U .
H32A H 0.1526(5) 0.1718(7) 0.4551(6) 0.031 Uiso 1 calc R .
H32B H 0.1106(5) 0.1282(7) 0.4395(6) 0.031 Uiso 1 calc R .
C33 C 0.1225(5) 0.1540(7) 0.3728(5) 0.022(3) Uani 1 d . .
H33 H 0.1090(5) 0.1996(7) 0.3670(5) 0.027 Uiso 1 calc R .
C34 C 0.1622(5) 0.1584(7) 0.3604(6) 0.030(4) Uani 1 d . .
H34A H 0.1531(5) 0.1685(7) 0.3224(6) 0.036 Uiso 1 calc R .
H34B H 0.1798(5) 0.1966(7) 0.3805(6) 0.036 Uiso 1 calc R .
C35 C 0.1890(4) 0.0941(7) 0.3736(6) 0.024(3) Uani 1 d . .
H35 H 0.2152(4) 0.1036(7) 0.3683(6) 0.029 Uiso 1 calc R .
C36 C 0.2023(5) 0.0738(8) 0.4343(6) 0.030(4) Uani 1 d . .
H36A H 0.2169(5) 0.0297(8) 0.4413(6) 0.035 Uiso 1 calc R .
H36B H 0.2220(5) 0.1080(8) 0.4573(6) 0.035 Uiso 1 calc R .
Br1 Br 0.16648(6) 0.09736(9) 0.22037(7) 0.0407(5) Uani 1 d . .
Br2 Br 0.2500 -0.7500 0.5000 0.0222(4) Uani 1 d S .
Br3 Br -0.05146(5) -0.27164(9) 0.59399(7) 0.0364(4) Uani 1 d . .
Br4 Br 0.07971(5) 0.49705(8) 0.00804(6) 0.0316(4) Uani 1 d . .
Br5 Br 0.26186(13) -0.2390(2) 0.5436(2) 0.0566(11) Uani 0.50 d P .
Br6 Br 0.07847(5) -0.00239(8) 0.00874(6) 0.0336(4) Uani 1 d . .
Br7 Br 0.26093(7) -0.0649(2) 0.37946(8) 0.0814(8) Uani 1 d . .
O1 O 0.0370(17) -0.2502(20) 0.2502(25) 0.161(27) Uani 0.50 d P .
C37 C 0.0204(11) -0.2008(18) 0.2629(20) 0.162(17) Uani 1 d . .
C38 C 0.0190(8) -0.3019(19) 0.2595(20) 0.156(16) Uani 1 d . .
O2 O 0.0024(12) -0.7524(15) 0.2731(13) 0.096(11) Uiso 0.50 d P .
O3 O 0.2736(9) -0.2552(14) 0.5949(12) 0.067(8) Uiso 0.50 d P .
O4 O 0.0802(6) -0.8335(10) 0.2310(8) 0.023(5) Uiso 0.50 d P .
O4A O 0.0595(8) -0.8181(13) 0.2378(10) 0.055(7) Uiso 0.50 d P .
O5 O 0.1790(3) -0.1167(5) 0.4928(4) 0.035(3) Uiso 1 d . .
O6 O -0.0233(3) -0.5168(5) 0.4157(4) 0.034(3) Uiso 1 d . .
O7 O -0.0211(3) 0.0200(5) 0.4149(4) 0.037(3) Uiso 1 d . .
O8 O 0.1833(4) -0.3737(6) 0.4952(5) 0.047(3) Uiso 1 d . .
O9 O -0.3450(4) -0.5314(6) 0.1312(5) 0.048(3) Uiso 1 d . .
O10 O -0.0479(6) -0.1660(9) 0.4938(8) 0.017(6) Uiso 0.70 d P .
O10B O -0.0429(28) -0.1694(45) 0.5083(37) 0.021(29) Uiso 0.15 d P .
O11 O 0.2424(4) -0.6898(6) 0.2118(5) 0.047(3) Uiso 1 d . .
O12 O -0.0483(4) -0.3406(7) 0.4846(5) 0.028(3) Uiso 0.85 d P .
O12A O -0.0415(31) -0.3675(54) 0.5046(42) 0.066(29) Uiso 0.15 d P .
O13 O -0.1565(4) -0.4749(6) 0.3691(5) 0.049(3) Uiso 1 d . .
O14 O 0.0947(3) -0.6864(6) 0.2415(4) 0.040(3) Uiso 1 d . .
O15 O -0.0273(3) -0.6187(5) 0.3370(4) 0.035(3) Uiso 1 d . .
O16 O 0.2515(4) 0.1682(6) 0.2154(4) 0.043(3) Uiso 1 d . .
O17 O -0.0018(4) -0.1255(6) 0.6457(5) 0.054(3) Uiso 1 d . .
O18 O 0.0000 -0.6165(10) 0.2500 0.073(6) Uiso 1 d S .
O19 O 0.1730(4) -0.6620(7) 0.2321(5) 0.041(3) Uiso 0.85 d P .
O19A O 0.1707(12) -0.5946(21) 0.2282(16) 0.050(11) Uiso 0.30 d P .
O19B O 0.1791(4) -0.5202(7) 0.2389(5) 0.042(3) Uiso 0.85 d P .
O21 O -0.2283(4) -0.3892(6) 0.1359(5) 0.031(3) Uiso 0.85 d P .
O21A O -0.2590(21) -0.4176(34) 0.1167(27) 0.031(17) Uiso 0.15 d P .
O22 O -0.2942(4) -0.4763(7) 0.0791(5) 0.063(4) Uiso 1 d . .
O23 O 0.2617(5) -0.5286(9) 0.2524(6) 0.091(5) Uiso 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'
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'
Br Br -0.2901 2.4595 '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 Ni1 C4 170.3(6) . . ?
C2 Ni1 C1 86.9(6) . . ?
C4 Ni1 C1 92.2(6) . . ?
C2 Ni1 C3 88.2(6) . . ?
C4 Ni1 C3 91.1(6) . . ?
C1 Ni1 C3 169.2(6) . . ?
N1 C1 Ni1 173.2(12) . . ?
C1 N1 Cr1 176.5(11) . . ?
N2 C2 Ni1 175.8(12) . . ?
C2 N2 Cr2 174.4(11) . . ?
N3 C3 Ni1 172.9(12) . . ?
C3 N3 Cr3 170.1(11) . . ?
N4 C4 Ni1 172.1(12) . . ?
C4 N4 Cr3 156.1(11) . 2 ?
C6 Ni2 C5 87.0(6) . . ?
C6 Ni2 C8 170.4(6) . . ?
C5 Ni2 C8 90.9(6) . . ?
C6 Ni2 C7 87.2(6) . . ?
C5 Ni2 C7 167.1(6) . . ?
C8 Ni2 C7 92.9(6) . . ?
N5 C5 Ni2 175.4(12) . . ?
C5 N5 Cr4 178.4(11) . . ?
N6 C6 Ni2 176.2(13) . . ?
C6 N6 Cr2 172.6(11) . . ?
N7 C7 Ni2 171.4(12) . . ?
C7 N7 Cr1 174.3(11) . . ?
N8 C8 Ni2 170.5(12) . . ?
C8 N8 Cr4 159.4(11) . 2 ?
C11 Ni3 C12 92.7(6) . . ?
C11 Ni3 C9 169.1(6) . . ?
C12 Ni3 C9 91.8(6) . . ?
C11 Ni3 C10 88.0(6) . . ?
C12 Ni3 C10 171.2(6) . . ?
C9 Ni3 C10 86.0(6) . . ?
N9 C9 Ni3 173.6(13) . . ?
C9 N9 Cr3 176.0(12) . . ?
N10 C10 Ni3 175.9(14) . . ?
C10 N10 Cr2 174.0(12) . . ?
N11 C11 Ni3 170.5(13) . . ?
C11 N11 Cr4 172.7(11) . . ?
N12 C12 Ni3 172.3(11) . . ?
C12 N12 Cr1 160.3(10) . 2 ?
N12 Cr1 N7 88.0(4) 2 . ?
N12 Cr1 N15 93.2(4) 2 . ?
N7 Cr1 N15 178.2(4) . . ?
N12 Cr1 N1 87.5(4) 2 . ?
N7 Cr1 N1 92.7(4) . . ?
N15 Cr1 N1 88.7(4) . . ?
N12 Cr1 N13 92.2(4) 2 . ?
N7 Cr1 N13 89.8(4) . . ?
N15 Cr1 N13 88.8(4) . . ?
N1 Cr1 N13 177.5(4) . . ?
N12 Cr1 N14 176.4(4) 2 . ?
N7 Cr1 N14 89.3(4) . . ?
N15 Cr1 N14 89.6(4) . . ?
N1 Cr1 N14 90.3(4) . . ?
N13 Cr1 N14 90.1(4) . . ?
C13 N13 Cr1 117.8(8) . . ?
C15 N14 Cr1 118.3(9) . . ?
C17 N15 Cr1 118.6(8) . . ?
C14 C13 C18 112.3(12) . . ?
C14 C13 N13 110.1(12) . . ?
C18 C13 N13 109.1(11) . . ?
C13 C14 C15 113.2(12) . . ?
N14 C15 C16 110.1(11) . . ?
N14 C15 C14 110.3(11) . . ?
C16 C15 C14 109.7(12) . . ?
C17 C16 C15 113.8(12) . . ?
C16 C17 C18 112.8(12) . . ?
C16 C17 N15 110.0(11) . . ?
C18 C17 N15 108.1(11) . . ?
C17 C18 C13 114.6(12) . . ?
N6 Cr2 N2 90.2(4) . . ?
N6 Cr2 N10 90.4(5) . . ?
N2 Cr2 N10 89.5(4) . . ?
N6 Cr2 N18 89.4(5) . . ?
N2 Cr2 N18 179.4(4) . . ?
N10 Cr2 N18 90.0(4) . . ?
N6 Cr2 N17 179.0(5) . . ?
N2 Cr2 N17 90.8(4) . . ?
N10 Cr2 N17 89.9(4) . . ?
N18 Cr2 N17 89.6(4) . . ?
N6 Cr2 N16 89.5(4) . . ?
N2 Cr2 N16 89.7(4) . . ?
N10 Cr2 N16 179.2(4) . . ?
N18 Cr2 N16 90.8(4) . . ?
N17 Cr2 N16 90.2(4) . . ?
C19 N16 Cr2 115.8(8) . . ?
C21 N17 Cr2 118.7(8) . . ?
C23 N18 Cr2 118.9(8) . . ?
C24 C19 N16 110.6(11) . . ?
C24 C19 C20 111.2(11) . . ?
N16 C19 C20 109.6(11) . . ?
C21 C20 C19 114.5(12) . . ?
N17 C21 C20 110.8(12) . . ?
N17 C21 C22 109.8(11) . . ?
C20 C21 C22 110.6(12) . . ?
C21 C22 C23 112.3(12) . . ?
N18 C23 C24 110.3(12) . . ?
N18 C23 C22 109.5(11) . . ?
C24 C23 C22 110.1(12) . . ?
C19 C24 C23 115.0(12) . . ?
N21 Cr3 N9 86.2(5) . . ?
N21 Cr3 N3 177.4(5) . . ?
N9 Cr3 N3 91.3(4) . . ?
N21 Cr3 N4 92.5(4) . 2 ?
N9 Cr3 N4 88.3(5) . 2 ?
N3 Cr3 N4 88.3(4) . 2 ?
N21 Cr3 N19 90.1(4) . . ?
N9 Cr3 N19 88.0(4) . . ?
N3 Cr3 N19 89.0(4) . . ?
N4 Cr3 N19 175.4(4) 2 . ?
N21 Cr3 N20 90.3(4) . . ?
N9 Cr3 N20 175.8(5) . . ?
N3 Cr3 N20 92.1(4) . . ?
N4 Cr3 N20 94.2(5) 2 . ?
N19 Cr3 N20 89.6(4) . . ?
C25 N19 Cr3 118.9(8) . . ?
C27 N20 Cr3 117.1(9) . . ?
C29 N21 Cr3 118.2(8) . . ?
N19 C25 C26 107.4(11) . . ?
N19 C25 C30 109.8(11) . . ?
C26 C25 C30 112.4(12) . . ?
C27 C26 C25 114.5(12) . . ?
N20 C27 C26 111.5(12) . . ?
N20 C27 C28 111.0(12) . . ?
C26 C27 C28 110.0(13) . . ?
C29 C28 C27 114.0(12) . . ?
C28 C29 N21 113.5(12) . . ?
C28 C29 C30 110.5(12) . . ?
N21 C29 C30 107.7(11) . . ?
C25 C30 C29 111.6(12) . . ?
N11 Cr4 N5 92.6(4) . . ?
N11 Cr4 N8 88.4(4) . 2 ?
N5 Cr4 N8 89.4(4) . 2 ?
N11 Cr4 N23 177.9(5) . . ?
N5 Cr4 N23 89.1(4) . . ?
N8 Cr4 N23 92.7(4) 2 . ?
N11 Cr4 N24 88.4(4) . . ?
N5 Cr4 N24 178.6(5) . . ?
N8 Cr4 N24 91.7(4) 2 . ?
N23 Cr4 N24 89.9(4) . . ?
N11 Cr4 N22 89.0(4) . . ?
N5 Cr4 N22 87.9(4) . . ?
N8 Cr4 N22 176.2(4) 2 . ?
N23 Cr4 N22 89.9(4) . . ?
N24 Cr4 N22 91.1(4) . . ?
C31 N22 Cr4 116.9(8) . . ?
C33 N23 Cr4 117.7(8) . . ?
C35 N24 Cr4 117.4(8) . . ?
N22 C31 C32 110.6(11) . . ?
N22 C31 C36 111.5(11) . . ?
C32 C31 C36 111.6(13) . . ?
C31 C32 C33 112.8(11) . . ?
N23 C33 C34 111.0(11) . . ?
N23 C33 C32 111.5(11) . . ?
C34 C33 C32 109.4(12) . . ?
C35 C34 C33 114.2(12) . . ?
N24 C35 C34 111.6(12) . . ?
N24 C35 C36 110.2(11) . . ?
C34 C35 C36 110.2(12) . . ?
C31 C36 C35 111.1(11) . . ?
O3 Br5 Br5 155.0(12) . 7_546 ?
C37 O1 C38 104.3(32) . . ?
O1 C37 C37 111.6(48) . 2 ?
O1 C37 C38 38.3(19) . . ?
C37 C37 C38 88.4(12) 2 . ?
C38 C38 O1 116.7(42) 2 . ?
C38 C38 C37 91.3(12) 2 . ?
O1 C38 C37 37.4(20) . . ?
O19 O19A O19B 163.3(33) . . ?
O21 O21A O22 159.4(55) . . ?
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 C2 1.856(15) . ?
Ni1 C4 1.87(2) . ?
Ni1 C1 1.870(15) . ?
Ni1 C3 1.877(15) . ?
C1 N1 1.13(2) . ?
N1 Cr1 2.042(12) . ?
C2 N2 1.16(2) . ?
N2 Cr2 2.015(12) . ?
C3 N3 1.13(2) . ?
N3 Cr3 2.035(12) . ?
C4 N4 1.16(2) . ?
N4 Cr3 2.037(12) 2 ?
Ni2 C6 1.846(15) . ?
Ni2 C5 1.851(14) . ?
Ni2 C8 1.857(15) . ?
Ni2 C7 1.865(15) . ?
C5 N5 1.15(2) . ?
N5 Cr4 2.027(12) . ?
C6 N6 1.17(2) . ?
N6 Cr2 2.005(13) . ?
C7 N7 1.15(2) . ?
N7 Cr1 2.016(11) . ?
C8 N8 1.16(2) . ?
N8 Cr4 2.028(12) 2 ?
Ni3 C11 1.85(2) . ?
Ni3 C12 1.863(14) . ?
Ni3 C9 1.865(15) . ?
Ni3 C10 1.877(15) . ?
C9 N9 1.13(2) . ?
N9 Cr3 2.018(12) . ?
C10 N10 1.12(2) . ?
N10 Cr2 2.016(12) . ?
C11 N11 1.15(2) . ?
N11 Cr4 2.015(12) . ?
C12 N12 1.16(2) . ?
N12 Cr1 2.011(11) 2 ?
Cr1 N12 2.011(11) 2 ?
Cr1 N15 2.039(11) . ?
Cr1 N13 2.050(10) . ?
Cr1 N14 2.054(11) . ?
N13 C13 1.51(2) . ?
N14 C15 1.48(2) . ?
N15 C17 1.52(2) . ?
C13 C14 1.50(2) . ?
C13 C18 1.51(2) . ?
C14 C15 1.56(2) . ?
C15 C16 1.55(2) . ?
C16 C17 1.49(2) . ?
C17 C18 1.50(2) . ?
Cr2 N18 2.041(10) . ?
Cr2 N17 2.057(10) . ?
Cr2 N16 2.059(11) . ?
N16 C19 1.52(2) . ?
N17 C21 1.46(2) . ?
N18 C23 1.47(2) . ?
C19 C24 1.50(2) . ?
C19 C20 1.54(2) . ?
C20 C21 1.51(2) . ?
C21 C22 1.56(2) . ?
C22 C23 1.58(2) . ?
C23 C24 1.53(2) . ?
Cr3 N21 2.017(10) . ?
Cr3 N4 2.037(12) 2 ?
Cr3 N19 2.048(10) . ?
Cr3 N20 2.052(11) . ?
N19 C25 1.50(2) . ?
N20 C27 1.48(2) . ?
N21 C29 1.51(2) . ?
C25 C26 1.53(2) . ?
C25 C30 1.54(2) . ?
C26 C27 1.50(2) . ?
C27 C28 1.55(2) . ?
C28 C29 1.48(2) . ?
C29 C30 1.59(2) . ?
Cr4 N8 2.028(12) 2 ?
Cr4 N23 2.033(11) . ?
Cr4 N24 2.044(11) . ?
Cr4 N22 2.059(11) . ?
N22 C31 1.49(2) . ?
N23 C33 1.48(2) . ?
N24 C35 1.50(2) . ?
C31 C32 1.51(2) . ?
C31 C36 1.55(2) . ?
C32 C33 1.54(2) . ?
C33 C34 1.53(2) . ?
C34 C35 1.50(2) . ?
C35 C36 1.57(2) . ?
Br5 O3 1.32(3) . ?
Br5 Br5 2.211(8) 7_546 ?
O1 C37 1.23(5) . ?
O1 C38 1.26(4) . ?
C37 C37 1.28(6) 2 ?
C37 C38 1.96(5) . ?
C38 C38 1.18(5) 2 ?
O2 O2 1.20(6) 2 ?
O4 O4A 0.86(3) . ?
O12 O12A 0.72(10) . ?
O19 O19A 1.31(4) . ?
O19A O19B 1.48(4) . ?
O21 O21A 1.11(6) . ?
O21A O22 1.67(7) . ?
