#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:27:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179481 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/78/4337878.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_4337878
loop_
_publ_author_name
'Zhang, Daopeng'
'Si, Weijiang'
'Wang, Ping'
'Chen, Xia'
'Jiang, Jianzhuang'
_publ_section_title
;
 1D to 3D Heterobimetallic Complexes Tuned by Cyanide Precursors:
 Synthesis, Crystal Structures, and Magnetic Properties.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3494
_journal_paper_doi               10.1021/ic4029386
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C57 H66 Cr2 N24 Ni3, 7(H2 O)'
_chemical_formula_sum            'C57 H80 Cr2 N24 Ni3 O7'
_chemical_formula_weight         1493.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                98.2400(10)
_cell_angle_beta                 91.1160(10)
_cell_angle_gamma                105.4670(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2803(8)
_cell_length_b                   16.4227(11)
_cell_length_c                   20.3742(14)
_cell_measurement_reflns_used    2147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.231
_cell_measurement_theta_min      2.452
_cell_volume                     3593.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17960
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.8227
_exptl_absorpt_correction_T_min  0.7429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1438P)²+3.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                9139
_reflns_number_total             12535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4029386_si_004.cif
_cod_data_source_block           Cr
_cod_depositor_comments
'Adding full bibliography for 4337877--4337881.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337878
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
Cr1 Cr 0.81095(8) 0.57164(5) 0.25225(4) 0.0469(2) Uani 1 1 d .
Cr2 Cr 0.5000 0.0000 0.0000 0.0382(3) Uani 1 2 d S
Cr3 Cr 0.5000 0.0000 0.5000 0.0348(3) Uani 1 2 d S
Ni1 Ni 0.64581(6) 0.33083(4) 0.05518(3) 0.0429(2) Uani 1 1 d .
Ni2 Ni 0.56185(6) -0.01460(4) 0.24902(3) 0.0442(2) Uani 1 1 d .
Ni3 Ni 0.10793(7) -0.25822(4) 0.44936(3) 0.0529(2) Uani 1 1 d .
O1 O 0.7925(9) 0.6121(6) 0.7710(5) 0.174(4) Uani 1 1 d .
H1A H 0.8266 0.6353 0.7394 0.209 Uiso 1 1 d R
H1B H 0.8324 0.5790 0.7795 0.209 Uiso 1 1 d R
O2 O 0.0888(10) 0.2163(6) 0.2221(5) 0.181(4) Uani 1 1 d .
H1O2 H 0.1590 0.2462 0.2392 0.218 Uiso 1 1 d R
H2O2 H 0.0775 0.2327 0.1853 0.218 Uiso 1 1 d R
O3 O 0.8753(10) 0.9976(8) 0.1119(5) 0.201(5) Uani 1 1 d .
H1O3 H 0.8115 1.0050 0.0972 0.241 Uiso 1 1 d R
H2O3 H 0.9009 0.9927 0.1503 0.241 Uiso 1 1 d R
O4 O 0.0732(9) 0.1234(7) 0.0896(7) 0.240(6) Uani 1 1 d .
H1O4 H 0.0569 0.1711 0.0999 0.288 Uiso 1 1 d R
H2O4 H 0.0077 0.0873 0.0718 0.288 Uiso 1 1 d R
O5 O 0.9396(15) 0.8375(9) 0.0742(10) 0.349(12) Uani 1 1 d .
H1O5 H 0.9116 0.8035 0.1015 0.419 Uiso 1 1 d R
H2O5 H 0.9128 0.8812 0.0836 0.419 Uiso 1 1 d R
O6 O 0.6213(11) 0.6845(13) 0.4817(13) 0.57(3) Uani 1 1 d .
H206 H 0.6302 0.6525 0.4465 0.682 Uiso 1 1 d R
H106 H 0.6330 0.6615 0.5155 0.682 Uiso 1 1 d R
O7 O 0.3947(14) 0.4200(14) 0.3280(9) 0.390(14) Uani 1 1 d .
H1O7 H 0.3393 0.3934 0.2978 0.468 Uiso 1 1 d R
H2O7 H 0.4146 0.4180 0.3665 0.468 Uiso 1 1 d R
N1 N 0.7024(5) 0.4558(3) 0.1125(2) 0.0591(13) Uani 1 1 d .
N2 N 0.5692(7) 0.6384(6) 0.2712(4) 0.116(3) Uani 1 1 d .
N3 N 0.9395(7) 0.7426(5) 0.1931(5) 0.115(3) Uani 1 1 d .
N4 N 1.0479(7) 0.4995(5) 0.2306(3) 0.0865(18) Uani 1 1 d .
N5 N 0.6690(11) 0.4036(7) 0.3066(5) 0.184(6) Uani 1 1 d .
N6 N 0.6449(4) 0.3807(2) -0.02649(19) 0.0423(10) Uani 1 1 d .
N7 N 0.8244(5) 0.3450(3) 0.0283(3) 0.0639(14) Uani 1 1 d .
N8 N 0.6458(7) 0.2819(4) 0.1402(3) 0.088(2) Uani 1 1 d .
H8A H 0.6694 0.3330 0.1676 0.105 Uiso 1 1 calc R
N9 N 0.4652(4) 0.3343(3) 0.0469(2) 0.0511(11) Uani 1 1 d .
N10 N 0.5937(5) 0.2031(3) 0.0045(2) 0.0595(13) Uani 1 1 d .
N11 N 0.2428(8) 0.0297(6) 0.0432(4) 0.119(3) Uani 1 1 d .
N12 N 0.5869(5) 0.0248(3) 0.1543(2) 0.0551(12) Uani 1 1 d .
N13 N 0.4066(5) 0.0154(3) 0.2496(2) 0.0587(13) Uani 1 1 d .
N14 N 0.6169(7) 0.1090(4) 0.3006(2) 0.0769(19) Uani 1 1 d .
N15 N 0.7257(5) -0.0418(4) 0.2432(3) 0.0761(16) Uani 1 1 d .
H15 H 0.7527 -0.0273 0.2035 0.091 Uiso 1 1 calc R
N16 N 0.4471(5) -0.1261(3) 0.1993(2) 0.0520(11) Uani 1 1 d .
N17 N 0.5360(5) -0.0514(3) 0.3450(2) 0.0557(12) Uani 1 1 d .
N18 N 0.3002(9) 0.0880(7) 0.4539(5) 0.138(3) Uani 1 1 d .
N19 N 0.2740(5) -0.1691(3) 0.4928(2) 0.0628(13) Uani 1 1 d .
N20 N 0.0777(7) -0.3169(5) 0.5246(3) 0.089(2) Uani 1 1 d .
N21 N 0.2092(7) -0.3573(6) 0.4318(6) 0.108(3) Uani 1 1 d .
N22 N 0.1467(9) -0.2200(6) 0.3629(4) 0.132(3) Uani 1 1 d .
H22 H 0.0796 -0.2526 0.3369 0.159 Uiso 1 1 calc R
N23 N 0.0090(7) -0.1915(5) 0.4966(4) 0.103(2) Uani 1 1 d .
N24 N 0.9462(5) 0.6590(3) 0.3946(2) 0.0631(14) Uani 1 1 d .
C1 C 0.7418(6) 0.5032(3) 0.1594(3) 0.0528(13) Uani 1 1 d .
C2 C 0.6552(7) 0.6161(5) 0.2646(3) 0.0743(19) Uani 1 1 d .
C3 C 0.8887(5) 0.6275(4) 0.3467(3) 0.0520(13) Uani 1 1 d .
C4 C 0.8950(6) 0.6817(4) 0.2136(3) 0.0639(16) Uani 1 1 d .
C5 C 0.7219(8) 0.4640(5) 0.2885(4) 0.085(2) Uani 1 1 d .
C6 C 0.9646(6) 0.5266(4) 0.2378(3) 0.0618(15) Uani 1 1 d .
C7 C 0.7470(6) 0.4017(4) -0.0559(3) 0.0552(14) Uani 1 1 d .
C8 C 0.7453(8) 0.4407(5) -0.1147(3) 0.080(2) Uani 1 1 d .
H8 H 0.8159 0.4561 -0.1380 0.096 Uiso 1 1 calc R
C9 C 0.6400(9) 0.4542(5) -0.1350(4) 0.086(2) Uani 1 1 d .
H9 H 0.6387 0.4809 -0.1723 0.103 Uiso 1 1 calc R
C10 C 0.5343(8) 0.4303(4) -0.1031(3) 0.0706(18) Uani 1 1 d .
H10 H 0.4609 0.4385 -0.1186 0.085 Uiso 1 1 calc R
C11 C 0.5402(5) 0.3934(3) -0.0465(2) 0.0469(12) Uani 1 1 d .
C12 C 0.4348(5) 0.3630(3) -0.0043(3) 0.0501(13) Uani 1 1 d .
C13 C 0.3109(6) 0.3667(5) -0.0240(4) 0.085(2) Uani 1 1 d .
H13A H 0.2554 0.3479 0.0093 0.127 Uiso 1 1 calc R
H13B H 0.2833 0.3302 -0.0657 0.127 Uiso 1 1 calc R
H13C H 0.3129 0.4244 -0.0285 0.127 Uiso 1 1 calc R
C14 C 0.3771(8) 0.2988(6) 0.0942(4) 0.094(2) Uani 1 1 d .
H14A H 0.3271 0.3378 0.1064 0.112 Uiso 1 1 calc R
H14B H 0.3225 0.2452 0.0724 0.112 Uiso 1 1 calc R
C15 C 0.4327(11) 0.2841(8) 0.1534(5) 0.122(4) Uani 1 1 d .
H15A H 0.4501 0.3387 0.1823 0.146 Uiso 1 1 calc R
H15B H 0.3655 0.2464 0.1726 0.146 Uiso 1 1 calc R
C16 C 0.5334(11) 0.2538(7) 0.1656(5) 0.116(3) Uani 1 1 d .
H16A H 0.5482 0.2627 0.2135 0.139 Uiso 1 1 calc R
H16B H 0.5068 0.1924 0.1516 0.139 Uiso 1 1 calc R
C17 C 0.7517(13) 0.2562(7) 0.1534(6) 0.139(5) Uani 1 1 d .
H17A H 0.7619 0.2616 0.2014 0.167 Uiso 1 1 calc R
H17B H 0.7320 0.1956 0.1365 0.167 Uiso 1 1 calc R
C18 C 0.8672(14) 0.2927(12) 0.1318(7) 0.165(6) Uani 1 1 d .
H18A H 0.9164 0.2558 0.1429 0.198 Uiso 1 1 calc R
H18B H 0.8977 0.3456 0.1625 0.198 Uiso 1 1 calc R
C19 C 0.9090(8) 0.3147(6) 0.0693(6) 0.111(4) Uani 1 1 d .
H19A H 0.9257 0.2650 0.0436 0.133 Uiso 1 1 calc R
H19B H 0.9865 0.3590 0.0774 0.133 Uiso 1 1 calc R
C20 C 0.8503(6) 0.3784(4) -0.0236(4) 0.0682(18) Uani 1 1 d .
C21 C 0.9727(8) 0.3960(6) -0.0549(5) 0.111(3) Uani 1 1 d .
H21A H 1.0329 0.3840 -0.0266 0.167 Uiso 1 1 calc R
H21B H 0.9986 0.4550 -0.0608 0.167 Uiso 1 1 calc R
H21C H 0.9646 0.3603 -0.0973 0.167 Uiso 1 1 calc R
C22 C 0.5601(5) 0.1303(3) -0.0011(2) 0.0475(12) Uani 1 1 d .
C23 C 0.3335(7) 0.0162(4) 0.0278(3) 0.0658(16) Uani 1 1 d .
C24 C 0.5594(5) 0.0196(3) 0.0986(2) 0.0469(12) Uani 1 1 d .
C25 C 0.3114(6) -0.0401(5) 0.2134(3) 0.0650(17) Uani 1 1 d .
C26 C 0.2022(8) -0.0204(8) 0.2067(5) 0.107(3) Uani 1 1 d .
H26 H 0.1345 -0.0578 0.1816 0.128 Uiso 1 1 calc R
C27 C 0.1983(12) 0.0596(10) 0.2398(7) 0.134(5) Uani 1 1 d .
H27 H 0.1248 0.0748 0.2372 0.161 Uiso 1 1 calc R
C28 C 0.2966(12) 0.1162(8) 0.2755(5) 0.111(4) Uani 1 1 d .
H28 H 0.2927 0.1697 0.2960 0.133 Uiso 1 1 calc R
C29 C 0.4038(9) 0.0896(5) 0.2799(3) 0.079(2) Uani 1 1 d .
C30 C 0.5288(10) 0.1412(4) 0.3139(3) 0.082(2) Uani 1 1 d .
C31 C 0.5351(12) 0.2232(5) 0.3596(4) 0.117(4) Uani 1 1 d .
H31A H 0.5854 0.2265 0.3990 0.175 Uiso 1 1 calc R
H31B H 0.4535 0.2242 0.3716 0.175 Uiso 1 1 calc R
H31C H 0.5703 0.2709 0.3374 0.175 Uiso 1 1 calc R
C32 C 0.7370(10) 0.1488(6) 0.3277(4) 0.104(3) Uani 1 1 d .
H32A H 0.7417 0.1429 0.3744 0.125 Uiso 1 1 calc R
H32B H 0.7576 0.2093 0.3246 0.125 Uiso 1 1 calc R
C33 C 0.8242(10) 0.1108(7) 0.2930(5) 0.124(4) Uani 1 1 d .
H33A H 0.9059 0.1440 0.3110 0.149 Uiso 1 1 calc R
H33B H 0.8182 0.1191 0.2470 0.149 Uiso 1 1 calc R
C34 C 0.8182(7) 0.0156(7) 0.2927(5) 0.107(3) Uani 1 1 d .
H34A H 0.8985 0.0071 0.2835 0.129 Uiso 1 1 calc R
H34B H 0.7988 0.0010 0.3364 0.129 Uiso 1 1 calc R
C35 C 0.7121(9) -0.1289(7) 0.2363(6) 0.110(3) Uani 1 1 d .
H35A H 0.6785 -0.1495 0.2762 0.131 Uiso 1 1 calc R
H35B H 0.7927 -0.1390 0.2324 0.131 Uiso 1 1 calc R
C36 C 0.6295(9) -0.1798(6) 0.1769(4) 0.092(2) Uani 1 1 d .
H36A H 0.6501 -0.2337 0.1667 0.110 Uiso 1 1 calc R
H36B H 0.6521 -0.1493 0.1396 0.110 Uiso 1 1 calc R
C37 C 0.4896(8) -0.2006(4) 0.1791(4) 0.081(2) Uani 1 1 d .
H37A H 0.4524 -0.2278 0.1354 0.097 Uiso 1 1 calc R
H37B H 0.4626 -0.2410 0.2097 0.097 Uiso 1 1 calc R
C38 C 0.3393(6) -0.1222(5) 0.1851(3) 0.0648(17) Uani 1 1 d .
C39 C 0.2414(8) -0.1913(7) 0.1448(4) 0.109(3) Uani 1 1 d .
H39A H 0.2008 -0.1673 0.1138 0.164 Uiso 1 1 calc R
H39B H 0.1824 -0.2188 0.1736 0.164 Uiso 1 1 calc R
H39C H 0.2777 -0.2325 0.1210 0.164 Uiso 1 1 calc R
C40 C 0.3727(7) 0.0577(5) 0.4713(3) 0.0691(17) Uani 1 1 d .
C41 C 0.3568(5) -0.1107(3) 0.4986(2) 0.0473(12) Uani 1 1 d .
C42 C 0.0058(8) -0.2942(7) 0.5626(4) 0.098(3) Uani 1 1 d .
C43 C -0.0398(12) -0.3320(14) 0.6211(6) 0.170(7) Uani 1 1 d .
H43 H -0.0931 -0.3160 0.6515 0.204 Uiso 1 1 calc R
C44 C 0.016(2) -0.3978(13) 0.6199(9) 0.177(8) Uani 1 1 d .
H44 H -0.0022 -0.4256 0.6566 0.213 Uiso 1 1 calc R
C45 C 0.0973(16) -0.4360(9) 0.5768(8) 0.160(6) Uani 1 1 d .
H45 H 0.1262 -0.4835 0.5797 0.192 Uiso 1 1 calc R
C46 C 0.1167(9) -0.3819(5) 0.5320(5) 0.096(3) Uani 1 1 d .
C47 C 0.1983(13) -0.3966(8) 0.4786(10) 0.139(5) Uani 1 1 d .
C48 C 0.2603(13) -0.4666(8) 0.4794(10) 0.227(10) Uani 1 1 d .
H48A H 0.2411 -0.4922 0.5187 0.341 Uiso 1 1 calc R
H48B H 0.3479 -0.4432 0.4791 0.341 Uiso 1 1 calc R
H48C H 0.2317 -0.5092 0.4409 0.341 Uiso 1 1 calc R
C49 C 0.2635(13) -0.3481(12) 0.3797(8) 0.188(8) Uani 1 1 d .
H49A H 0.2868 -0.4013 0.3732 0.226 Uiso 1 1 calc R
H49B H 0.3385 -0.3059 0.3985 0.226 Uiso 1 1 calc R
C50 C 0.2690(14) -0.3323(13) 0.3174(8) 0.194(8) Uani 1 1 d .
H50A H 0.2070 -0.3753 0.2883 0.233 Uiso 1 1 calc R
H50B H 0.3497 -0.3305 0.3010 0.233 Uiso 1 1 calc R
C51 C 0.2396(16) -0.2298(12) 0.3237(6) 0.185(7) Uani 1 1 d .
H51A H 0.3144 -0.1863 0.3411 0.221 Uiso 1 1 calc R
H51B H 0.2199 -0.2200 0.2795 0.221 Uiso 1 1 calc R
C52 C 0.1380(16) -0.1334(9) 0.3573(7) 0.160(6) Uani 1 1 d .
H52A H 0.2089 -0.0910 0.3803 0.192 Uiso 1 1 calc R
H52B H 0.1356 -0.1259 0.3110 0.192 Uiso 1 1 calc R
C53 C 0.0291(14) -0.1239(8) 0.3861(7) 0.147(5) Uani 1 1 d .
H53A H -0.0377 -0.1691 0.3620 0.177 Uiso 1 1 calc R
H53B H 0.0182 -0.0705 0.3755 0.177 Uiso 1 1 calc R
C54 C 0.0052(12) -0.1237(8) 0.4626(6) 0.153(5) Uani 1 1 d .
H54A H 0.0642 -0.0733 0.4863 0.183 Uiso 1 1 calc R
H54B H -0.0756 -0.1145 0.4683 0.183 Uiso 1 1 calc R
C55 C -0.0380(10) -0.2248(9) 0.5544(5) 0.115(3) Uani 1 1 d .
C56 C -0.1021(13) -0.1754(10) 0.5915(9) 0.203(8) Uani 1 1 d .
H56A H -0.0542 -0.1166 0.5985 0.305 Uiso 1 1 calc R
H56B H -0.1175 -0.1946 0.6336 0.305 Uiso 1 1 calc R
H56C H -0.1790 -0.1804 0.5681 0.305 Uiso 1 1 calc R
C57 C 0.5224(5) -0.0378(3) 0.4006(2) 0.0439(12) 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'
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
C5 Cr1 C6 90.8(3) . .
C5 Cr1 C4 177.6(3) . .
C6 Cr1 C4 91.2(3) . .
C5 Cr1 C3 90.1(2) . .
C6 Cr1 C3 87.2(2) . .
C4 Cr1 C3 91.3(2) . .
C5 Cr1 C1 85.6(3) . .
C6 Cr1 C1 87.1(2) . .
C4 Cr1 C1 93.2(2) . .
C3 Cr1 C1 172.9(2) . .
C5 Cr1 C2 89.4(3) . .
C6 Cr1 C2 178.7(3) . .
C4 Cr1 C2 88.6(3) . .
C3 Cr1 C2 94.0(2) . .
C1 Cr1 C2 91.6(2) . .
C23 Cr2 C23 180.0(6) . 2_655
C23 Cr2 C24 89.4(2) . .
C23 Cr2 C24 90.6(2) 2_655 .
C23 Cr2 C24 90.6(2) . 2_655
C23 Cr2 C24 89.4(2) 2_655 2_655
C24 Cr2 C24 180.0(3) . 2_655
C23 Cr2 C22 88.3(3) . .
C23 Cr2 C22 91.7(3) 2_655 .
C24 Cr2 C22 89.79(19) . .
C24 Cr2 C22 90.21(19) 2_655 .
C23 Cr2 C22 91.7(3) . 2_655
C23 Cr2 C22 88.3(3) 2_655 2_655
C24 Cr2 C22 90.21(19) . 2_655
C24 Cr2 C22 89.79(19) 2_655 2_655
C22 Cr2 C22 180.00(9) . 2_655
C40 Cr3 C40 180.0(4) . 2_656
C40 Cr3 C57 91.4(2) . 2_656
C40 Cr3 C57 88.6(2) 2_656 2_656
C40 Cr3 C57 88.6(2) . .
C40 Cr3 C57 91.4(2) 2_656 .
C57 Cr3 C57 180.000(1) 2_656 .
C40 Cr3 C41 92.1(3) . 2_656
C40 Cr3 C41 87.9(3) 2_656 2_656
C57 Cr3 C41 89.48(19) 2_656 2_656
C57 Cr3 C41 90.52(19) . 2_656
C40 Cr3 C41 87.9(3) . .
C40 Cr3 C41 92.1(3) 2_656 .
C57 Cr3 C41 90.52(19) 2_656 .
C57 Cr3 C41 89.48(19) . .
C41 Cr3 C41 180.0(2) 2_656 .
N6 Ni1 N8 178.7(2) . .
N6 Ni1 N9 79.11(18) . .
N8 Ni1 N9 100.3(2) . .
N6 Ni1 N7 78.2(2) . .
N8 Ni1 N7 102.4(3) . .
N9 Ni1 N7 157.2(2) . .
N6 Ni1 N10 93.70(17) . .
N8 Ni1 N10 87.4(2) . .
N9 Ni1 N10 89.55(19) . .
N7 Ni1 N10 90.5(2) . .
N6 Ni1 N1 90.43(17) . .
N8 Ni1 N1 88.5(2) . .
N9 Ni1 N1 92.41(18) . .
N7 Ni1 N1 89.2(2) . .
N10 Ni1 N1 175.70(18) . .
N13 Ni2 N15 176.2(2) . .
N13 Ni2 N16 79.8(2) . .
N15 Ni2 N16 100.7(2) . .
N13 Ni2 N14 79.3(3) . .
N15 Ni2 N14 100.3(3) . .
N16 Ni2 N14 159.0(3) . .
N13 Ni2 N12 88.11(19) . .
N15 Ni2 N12 88.2(2) . .
N16 Ni2 N12 85.92(17) . .
N14 Ni2 N12 94.13(18) . .
N13 Ni2 N17 91.10(19) . .
N15 Ni2 N17 92.6(2) . .
N16 Ni2 N17 94.95(18) . .
N14 Ni2 N17 84.71(18) . .
N12 Ni2 N17 178.70(19) . .
N20 Ni3 N23 81.6(4) . .
N20 Ni3 N22 167.9(4) . .
N23 Ni3 N22 109.7(4) . .
N20 Ni3 N19 94.6(2) . .
N23 Ni3 N19 91.4(3) . .
N22 Ni3 N19 89.4(3) . .
N20 Ni3 N24 92.5(2) . 1_445
N23 Ni3 N24 90.4(3) . 1_445
N22 Ni3 N24 83.4(3) . 1_445
N19 Ni3 N24 172.83(18) . 1_445
N20 Ni3 N21 75.7(4) . .
N23 Ni3 N21 157.2(4) . .
N22 Ni3 N21 93.0(5) . .
N19 Ni3 N21 89.0(2) . .
N24 Ni3 N21 92.0(2) 1_445 .
H1A O1 H1B 105.9 . .
H1O2 O2 H2O2 107.7 . .
H1O3 O3 H2O3 133.7 . .
H1O4 O4 H2O4 107.7 . .
H1O5 O5 H2O5 107.7 . .
H206 O6 H106 109.2 . .
H1O7 O7 H2O7 139.5 . .
C1 N1 Ni1 153.8(4) . .
C7 N6 C11 124.4(5) . .
C7 N6 Ni1 118.4(4) . .
C11 N6 Ni1 117.2(4) . .
C20 N7 C19 126.0(7) . .
C20 N7 Ni1 115.2(4) . .
C19 N7 Ni1 118.8(6) . .
C16 N8 C17 126.2(8) . .
C16 N8 Ni1 116.2(6) . .
C17 N8 Ni1 114.3(7) . .
C16 N8 H8A 96.1 . .
C17 N8 H8A 96.1 . .
Ni1 N8 H8A 96.1 . .
C12 N9 C14 123.5(6) . .
C12 N9 Ni1 115.6(4) . .
C14 N9 Ni1 120.7(5) . .
C22 N10 Ni1 156.8(4) . .
C24 N12 Ni2 152.9(4) . .
C29 N13 C25 124.1(7) . .
C29 N13 Ni2 118.8(6) . .
C25 N13 Ni2 116.8(4) . .
C30 N14 C32 121.8(8) . .
C30 N14 Ni2 113.7(5) . .
C32 N14 Ni2 123.7(7) . .
C35 N15 C34 118.9(7) . .
C35 N15 Ni2 111.7(5) . .
C34 N15 Ni2 111.7(5) . .
C35 N15 H15 104.3 . .
C34 N15 H15 104.3 . .
Ni2 N15 H15 104.3 . .
C38 N16 C37 123.4(6) . .
C38 N16 Ni2 114.6(4) . .
C37 N16 Ni2 121.9(5) . .
C57 N17 Ni2 152.7(4) . .
C41 N19 Ni3 158.3(5) . .
C42 N20 C46 120.8(10) . .
C42 N20 Ni3 114.9(8) . .
C46 N20 Ni3 123.8(8) . .
C47 N21 C49 142.9(16) . .
C47 N21 Ni3 109.0(10) . .
C49 N21 Ni3 107.8(12) . .
C51 N22 C52 103.9(12) . .
C51 N22 Ni3 128.8(10) . .
C52 N22 Ni3 115.9(9) . .
C51 N22 H22 101.2 . .
C52 N22 H22 101.2 . .
Ni3 N22 H22 101.2 . .
C54 N23 C55 138.9(11) . .
C54 N23 Ni3 108.9(9) . .
C55 N23 Ni3 112.2(7) . .
C3 N24 Ni3 152.9(4) . 1_665
N1 C1 Cr1 170.5(5) . .
N2 C2 Cr1 178.5(8) . .
N24 C3 Cr1 170.7(5) . .
N3 C4 Cr1 178.8(7) . .
N5 C5 Cr1 177.4(8) . .
N4 C6 Cr1 177.9(7) . .
N6 C7 C8 117.6(6) . .
N6 C7 C20 113.2(5) . .
C8 C7 C20 129.2(6) . .
C9 C8 C7 118.4(7) . .
C9 C8 H8 120.8 . .
C7 C8 H8 120.8 . .
C8 C9 C10 122.2(6) . .
C8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C9 C10 C11 117.5(7) . .
C9 C10 H10 121.3 . .
C11 C10 H10 121.3 . .
N6 C11 C10 120.0(6) . .
N6 C11 C12 114.3(4) . .
C10 C11 C12 125.8(6) . .
N9 C12 C13 126.3(6) . .
N9 C12 C11 113.7(5) . .
C13 C12 C11 120.0(5) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 N9 114.2(7) . .
C15 C14 H14A 108.7 . .
N9 C14 H14A 108.7 . .
C15 C14 H14B 108.7 . .
N9 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
C16 C15 C14 133.1(9) . .
C16 C15 H15A 103.9 . .
C14 C15 H15A 103.9 . .
C16 C15 H15B 103.9 . .
C14 C15 H15B 103.9 . .
H15A C15 H15B 105.4 . .
N8 C16 C15 124.0(8) . .
N8 C16 H16A 106.3 . .
C15 C16 H16A 106.3 . .
N8 C16 H16B 106.3 . .
C15 C16 H16B 106.3 . .
H16A C16 H16B 106.4 . .
C18 C17 N8 124.1(8) . .
C18 C17 H17A 106.3 . .
N8 C17 H17A 106.3 . .
C18 C17 H17B 106.3 . .
N8 C17 H17B 106.3 . .
H17A C17 H17B 106.4 . .
C17 C18 C19 133.2(11) . .
C17 C18 H18A 103.9 . .
C19 C18 H18A 103.9 . .
C17 C18 H18B 103.9 . .
C19 C18 H18B 103.9 . .
H18A C18 H18B 105.4 . .
C18 C19 N7 116.4(8) . .
C18 C19 H19A 108.2 . .
N7 C19 H19A 108.2 . .
C18 C19 H19B 108.2 . .
N7 C19 H19B 108.2 . .
H19A C19 H19B 107.3 . .
N7 C20 C7 115.0(6) . .
N7 C20 C21 126.8(8) . .
C7 C20 C21 118.3(8) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N10 C22 Cr2 173.7(4) . .
N11 C23 Cr2 176.5(7) . .
N12 C24 Cr2 174.9(5) . .
N13 C25 C26 120.3(8) . .
N13 C25 C38 112.9(5) . .
C26 C25 C38 126.8(8) . .
C25 C26 C27 115.8(11) . .
C25 C26 H26 122.1 . .
C27 C26 H26 122.1 . .
C28 C27 C26 123.3(10) . .
C28 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
C27 C28 C29 116.4(10) . .
C27 C28 H28 121.8 . .
C29 C28 H28 121.8 . .
N13 C29 C28 120.0(9) . .
N13 C29 C30 112.4(7) . .
C28 C29 C30 127.5(9) . .
N14 C30 C31 126.7(9) . .
N14 C30 C29 115.1(6) . .
C31 C30 C29 118.2(9) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N14 C32 C33 110.6(7) . .
N14 C32 H32A 109.5 . .
C33 C32 H32A 109.5 . .
N14 C32 H32B 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
C32 C33 C34 121.0(9) . .
C32 C33 H33A 107.1 . .
C34 C33 H33A 107.1 . .
C32 C33 H33B 107.1 . .
C34 C33 H33B 107.1 . .
H33A C33 H33B 106.8 . .
N15 C34 C33 112.6(7) . .
N15 C34 H34A 109.1 . .
C33 C34 H34A 109.1 . .
N15 C34 H34B 109.1 . .
C33 C34 H34B 109.1 . .
H34A C34 H34B 107.8 . .
N15 C35 C36 114.0(7) . .
N15 C35 H35A 108.8 . .
C36 C35 H35A 108.8 . .
N15 C35 H35B 108.8 . .
C36 C35 H35B 108.8 . .
H35A C35 H35B 107.6 . .
C35 C36 C37 120.7(7) . .
C35 C36 H36A 107.2 . .
C37 C36 H36A 107.2 . .
C35 C36 H36B 107.2 . .
C37 C36 H36B 107.2 . .
H36A C36 H36B 106.8 . .
N16 C37 C36 112.9(6) . .
N16 C37 H37A 109.0 . .
C36 C37 H37A 109.0 . .
N16 C37 H37B 109.0 . .
C36 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
N16 C38 C39 125.5(7) . .
N16 C38 C25 115.2(6) . .
C39 C38 C25 119.3(7) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N18 C40 Cr3 178.1(8) . .
N19 C41 Cr3 173.5(5) . .
N20 C42 C55 121.1(10) . .
N20 C42 C43 126.3(14) . .
C55 C42 C43 112.5(13) . .
C44 C43 C42 102.5(13) . .
C44 C43 H43 128.8 . .
C42 C43 H43 128.8 . .
C43 C44 C45 137.9(15) . .
C43 C44 H44 111.0 . .
C45 C44 H44 111.0 . .
C46 C45 C44 99.1(13) . .
C46 C45 H45 130.4 . .
C44 C45 H45 130.4 . .
N20 C46 C45 133.2(14) . .
N20 C46 C47 109.6(9) . .
C45 C46 C47 117.1(14) . .
N21 C47 C46 121.3(12) . .
N21 C47 C48 119.6(18) . .
C46 C47 C48 118.9(15) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N21 C49 C50 152.1(18) . .
N21 C49 H49A 98.6 . .
C50 C49 H49A 98.6 . .
N21 C49 H49B 98.6 . .
C50 C49 H49B 98.6 . .
H49A C49 H49B 103.8 . .
C49 C50 C51 103.1(15) . .
C49 C50 H50A 111.1 . .
C51 C50 H50A 111.1 . .
C49 C50 H50B 111.1 . .
C51 C50 H50B 111.1 . .
H50A C50 H50B 109.1 . .
N22 C51 C50 114.8(11) . .
N22 C51 H51A 108.6 . .
C50 C51 H51A 108.6 . .
N22 C51 H51B 108.6 . .
C50 C51 H51B 108.6 . .
H51A C51 H51B 107.5 . .
C53 C52 N22 107.6(12) . .
C53 C52 H52A 110.2 . .
N22 C52 H52A 110.2 . .
C53 C52 H52B 110.2 . .
N22 C52 H52B 110.2 . .
H52A C52 H52B 108.5 . .
C52 C53 C54 124.5(11) . .
C52 C53 H53A 106.2 . .
C54 C53 H53A 106.2 . .
C52 C53 H53B 106.2 . .
C54 C53 H53B 106.2 . .
H53A C53 H53B 106.4 . .
N23 C54 C53 123.8(12) . .
N23 C54 H54A 106.4 . .
C53 C54 H54A 106.4 . .
N23 C54 H54B 106.4 . .
C53 C54 H54B 106.4 . .
H54A C54 H54B 106.5 . .
C56 C55 C42 136.2(14) . .
C56 C55 N23 113.5(14) . .
C42 C55 N23 109.7(10) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N17 C57 Cr3 174.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C5 2.033(7) .
Cr1 C6 2.068(7) .
Cr1 C4 2.076(7) .
Cr1 C3 2.077(6) .
Cr1 C1 2.077(5) .
Cr1 C2 2.081(9) .
Cr2 C23 2.046(7) .
Cr2 C23 2.046(7) 2_655
Cr2 C24 2.058(5) .
Cr2 C24 2.058(5) 2_655
Cr2 C22 2.069(5) .
Cr2 C22 2.069(5) 2_655
Cr3 C40 2.037(7) .
Cr3 C40 2.037(7) 2_656
Cr3 C57 2.072(5) 2_656
Cr3 C57 2.072(5) .
Cr3 C41 2.082(5) 2_656
Cr3 C41 2.082(5) .
Ni1 N6 1.958(4) .
Ni1 N8 2.011(5) .
Ni1 N9 2.058(5) .
Ni1 N7 2.059(6) .
Ni1 N10 2.124(5) .
Ni1 N1 2.138(4) .
Ni2 N13 1.941(5) .
Ni2 N15 2.016(6) .
Ni2 N16 2.051(5) .
Ni2 N14 2.074(6) .
Ni2 N12 2.122(4) .
Ni2 N17 2.132(4) .
Ni3 N20 1.913(7) .
Ni3 N23 1.941(8) .
Ni3 N22 1.972(8) .
Ni3 N19 2.129(5) .
Ni3 N24 2.142(5) 1_445
Ni3 N21 2.219(10) .
O1 H1A 0.8427 .
O1 H1B 0.8267 .
O2 H1O2 0.8500 .
O2 H2O2 0.8502 .
O3 H1O3 0.8201 .
O3 H2O3 0.8500 .
O4 H1O4 0.8499 .
O4 H2O4 0.8501 .
O5 H1O5 0.8501 .
O5 H2O5 0.8500 .
O6 H206 0.8507 .
O6 H106 0.8556 .
O7 H1O7 0.8500 .
O7 H2O7 0.8199 .
N1 C1 1.141(7) .
N2 C2 1.129(9) .
N3 C4 1.134(9) .
N4 C6 1.146(8) .
N5 C5 1.130(10) .
N6 C7 1.296(7) .
N6 C11 1.320(7) .
N7 C20 1.263(9) .
N7 C19 1.482(10) .
N8 C16 1.368(11) .
N8 C17 1.401(14) .
N8 H8A 0.9100 .
N9 C12 1.281(7) .
N9 C14 1.465(8) .
N10 C22 1.141(6) .
N11 C23 1.144(9) .
N12 C24 1.155(6) .
N13 C29 1.294(8) .
N13 C25 1.335(8) .
N14 C30 1.261(10) .
N14 C32 1.401(11) .
N15 C35 1.382(11) .
N15 C34 1.469(10) .
N15 H15 0.9100 .
N16 C38 1.265(8) .
N16 C37 1.439(8) .
N17 C57 1.144(6) .
N18 C40 1.140(9) .
N19 C41 1.136(7) .
N20 C42 1.225(11) .
N20 C46 1.285(11) .
N21 C47 1.216(15) .
N21 C49 1.243(16) .
N22 C51 1.359(17) .
N22 C52 1.471(16) .
N22 H22 0.9100 .
N23 C54 1.402(12) .
N23 C55 1.422(13) .
N24 C3 1.136(7) .
N24 Ni3 2.142(5) 1_665
C7 C8 1.440(9) .
C7 C20 1.490(10) .
C8 C9 1.334(11) .
C8 H8 0.9300 .
C9 C10 1.362(11) .
C9 H9 0.9300 .
C10 C11 1.385(8) .
C10 H10 0.9300 .
C11 C12 1.499(8) .
C12 C13 1.466(9) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.428(13) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.389(14) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.390(16) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.428(16) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.507(10) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C25 C26 1.363(10) .
C25 C38 1.503(10) .
C26 C27 1.401(17) .
C26 H26 0.9300 .
C27 C28 1.360(17) .
C27 H27 0.9300 .
C28 C29 1.396(12) .
C28 H28 0.9300 .
C29 C30 1.530(12) .
C30 C31 1.507(10) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.444(15) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.546(15) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.510(13) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.526(12) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.488(10) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C42 C55 1.387(15) .
C42 C43 1.461(16) .
C43 C44 1.39(2) .
C43 H43 0.9300 .
C44 C45 1.48(2) .
C44 H44 0.9300 .
C45 C46 1.345(14) .
C45 H45 0.9300 .
C46 C47 1.473(19) .
C47 C48 1.498(17) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.330(19) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.79(2) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.407(19) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.586(18) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.382(17) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
