#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305858.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_4305858
loop_
_publ_author_name
'Pampa Mukherjee'
'Michael G. B. Drew'
'Marta Estrader'
'Ashutosh Ghosh'
_publ_section_title
;
Coordination-Driven Self-Assembly of a Novel Carbonato-Bridged
Heteromolecular Neutral Nickel(II) Triangle by Atmospheric CO2 Fixation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7784
_journal_page_last               7791
_journal_paper_doi               10.1021/ic800786s
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C51 H74 N10 Ni3 O9 S2'
_chemical_formula_weight         1211.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.543(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5515(5)
_cell_length_b                   12.0674(3)
_cell_length_c                   23.3045(5)
_cell_measurement_reflns_used    39606
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.27
_cell_volume                     5809.9(2)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.1379
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39606
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         16814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details 
  w=1/[σ²(Fo²)+(0.0728P)²+11.2373P] where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                9240
_reflns_number_total             16814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800786s-file001_3.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C51 H74  N10 Ni3 O9 S2'
_cod_database_code               4305858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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
C7 C 0.5248(3) 0.1849(5) 0.3752(2) 0.0322(12) Uani 1 1 d . . .
C8 C 0.9745(3) -0.0525(5) 0.6609(2) 0.0371(13) Uani 1 1 d . . .
C12 C 0.7073(2) -0.3138(4) 0.5550(2) 0.0265(10) Uani 1 1 d . . .
C13 C 0.6731(2) -0.3274(5) 0.5975(2) 0.0327(12) Uani 1 1 d . . .
H13 H 0.6395 -0.2788 0.5972 0.039 Uiso 1 1 calc R . .
C14 C 0.6877(3) -0.4099(5) 0.6390(2) 0.0387(13) Uani 1 1 d . . .
H14 H 0.6639 -0.4167 0.6665 0.046 Uiso 1 1 calc R . .
C15 C 0.7382(3) -0.4852(5) 0.6411(3) 0.0434(15) Uani 1 1 d . . .
H15 H 0.7485 -0.5411 0.6697 0.052 Uiso 1 1 calc R . .
C16 C 0.7716(3) -0.4735(5) 0.5997(3) 0.0431(14) Uani 1 1 d . . .
H16 H 0.8051 -0.5225 0.6004 0.052 Uiso 1 1 calc R . .
C17 C 0.7569(2) -0.3897(4) 0.5561(2) 0.0303(11) Uani 1 1 d . . .
C18 C 0.7961(2) -0.3867(4) 0.5142(2) 0.0338(12) Uani 1 1 d . . .
H18 H 0.8266 -0.4428 0.5185 0.041 Uiso 1 1 calc R . .
C20 C 0.8423(2) -0.3354(4) 0.4397(2) 0.0307(11) Uani 1 1 d . . .
H20A H 0.8304 -0.2927 0.4029 0.037 Uiso 1 1 calc R . .
H20B H 0.8422 -0.4131 0.4291 0.037 Uiso 1 1 calc R . .
C21 C 0.9103(2) -0.3024(4) 0.4766(2) 0.0303(11) Uani 1 1 d . . .
H21A H 0.9254 -0.3562 0.5084 0.036 Uiso 1 1 calc R . .
H21B H 0.9388 -0.3067 0.4510 0.036 Uiso 1 1 calc R . .
C22 C 0.9167(2) -0.1875(4) 0.5044(2) 0.0299(11) Uani 1 1 d . . .
H22A H 0.8882 -0.1826 0.5299 0.036 Uiso 1 1 calc R . .
H22B H 0.9607 -0.1777 0.5295 0.036 Uiso 1 1 calc R . .
C24 C 0.9477(3) -0.0849(4) 0.4248(3) 0.0357(12) Uani 1 1 d . . .
H24A H 0.9900 -0.0712 0.4514 0.053 Uiso 1 1 calc R . .
H24B H 0.9352 -0.0241 0.3974 0.053 Uiso 1 1 calc R . .
H24C H 0.9484 -0.1519 0.4029 0.053 Uiso 1 1 calc R . .
C32 C 0.7561(2) -0.1146(4) 0.3365(2) 0.0271(11) Uani 1 1 d . . .
C33 C 0.7896(3) -0.0506(5) 0.3039(2) 0.0366(13) Uani 1 1 d . . .
H33 H 0.8264 -0.0116 0.3245 0.044 Uiso 1 1 calc R . .
C34 C 0.7690(3) -0.0449(6) 0.2429(2) 0.0461(15) Uani 1 1 d . . .
H34 H 0.7916 -0.0008 0.2230 0.055 Uiso 1 1 calc R . .
C35 C 0.7154(3) -0.1028(7) 0.2101(3) 0.061(2) Uani 1 1 d . . .
H35 H 0.7018 -0.0977 0.1686 0.073 Uiso 1 1 calc R . .
C36 C 0.6826(3) -0.1679(7) 0.2398(2) 0.0543(19) Uani 1 1 d . . .
H36 H 0.6474 -0.2093 0.2179 0.065 Uiso 1 1 calc R . .
C37 C 0.7008(2) -0.1740(5) 0.3030(2) 0.0352(13) Uani 1 1 d . . .
C38 C 0.6593(2) -0.2383(5) 0.3290(2) 0.0352(13) Uani 1 1 d . . .
H38 H 0.6269 -0.2784 0.3022 0.042 Uiso 1 1 calc R . .
C40 C 0.6056(2) -0.3082(4) 0.3942(2) 0.0333(12) Uani 1 1 d . . .
H40A H 0.6165 -0.3320 0.4356 0.040 Uiso 1 1 calc R . .
H40B H 0.5976 -0.3740 0.3693 0.040 Uiso 1 1 calc R . .
C41 C 0.5446(2) -0.2388(5) 0.3802(2) 0.0332(12) Uani 1 1 d . . .
H41A H 0.5285 -0.2296 0.3371 0.040 Uiso 1 1 calc R . .
H41B H 0.5119 -0.2790 0.3931 0.040 Uiso 1 1 calc R . .
C42 C 0.5527(2) -0.1253(4) 0.4090(2) 0.0283(11) Uani 1 1 d . . .
H42A H 0.5838 -0.0833 0.3948 0.034 Uiso 1 1 calc R . .
H42B H 0.5117 -0.0864 0.3966 0.034 Uiso 1 1 calc R . .
C44 C 0.5278(2) -0.1780(5) 0.5038(2) 0.0377(13) Uani 1 1 d . . .
H44A H 0.4873 -0.1395 0.4896 0.057 Uiso 1 1 calc R . .
H44B H 0.5436 -0.1710 0.5465 0.057 Uiso 1 1 calc R . .
H44C H 0.5216 -0.2549 0.4932 0.057 Uiso 1 1 calc R . .
C52 C 0.6298(2) 0.0970(4) 0.5883(2) 0.0287(11) Uani 1 1 d . . .
C53 C 0.6302(3) 0.0180(5) 0.6328(2) 0.0375(13) Uani 1 1 d . . .
H53 H 0.6263 -0.0567 0.6225 0.045 Uiso 1 1 calc R . .
C54 C 0.6361(3) 0.0479(6) 0.6913(2) 0.0480(16) Uani 1 1 d . . .
H54 H 0.6355 -0.0065 0.7194 0.058 Uiso 1 1 calc R . .
C55 C 0.6429(3) 0.1576(6) 0.7084(3) 0.0524(17) Uani 1 1 d . . .
H55 H 0.6475 0.1776 0.7479 0.063 Uiso 1 1 calc R . .
C56 C 0.6430(3) 0.2376(6) 0.6660(2) 0.0437(14) Uani 1 1 d . . .
H56 H 0.6468 0.3119 0.6772 0.052 Uiso 1 1 calc R . .
C57 C 0.6373(3) 0.2088(5) 0.6060(2) 0.0333(12) Uani 1 1 d . . .
C58 C 0.6369(3) 0.2988(5) 0.5653(3) 0.0364(13) Uani 1 1 d . . .
H58 H 0.6323 0.3697 0.5793 0.044 Uiso 1 1 calc R . .
C60 C 0.6362(3) 0.3960(5) 0.4773(3) 0.0435(14) Uani 1 1 d . . .
H60A H 0.6381 0.4582 0.5041 0.052 Uiso 1 1 calc R . .
H60B H 0.5943 0.3977 0.4474 0.052 Uiso 1 1 calc R . .
C61 C 0.6888(3) 0.4089(5) 0.4464(3) 0.0452(15) Uani 1 1 d . . .
H61A H 0.6878 0.4844 0.4319 0.054 Uiso 1 1 calc R . .
H61B H 0.7304 0.3976 0.4757 0.054 Uiso 1 1 calc R . .
C62 C 0.6837(3) 0.3315(5) 0.3949(3) 0.0430(14) Uani 1 1 d . . .
H62A H 0.6392 0.3296 0.3699 0.052 Uiso 1 1 calc R . .
H62B H 0.7103 0.3593 0.3708 0.052 Uiso 1 1 calc R . .
C64 C 0.7037(4) 0.1470(5) 0.3634(3) 0.0550(18) Uani 1 1 d . . .
H64A H 0.6598 0.1297 0.3418 0.083 Uiso 1 1 calc R . .
H64B H 0.7269 0.0798 0.3773 0.083 Uiso 1 1 calc R . .
H64C H 0.7240 0.1852 0.3373 0.083 Uiso 1 1 calc R . .
C72 C 0.8932(2) 0.1958(4) 0.4931(2) 0.0217(9) Uani 1 1 d . . .
C73 C 0.8991(2) 0.2120(4) 0.4348(2) 0.0308(11) Uani 1 1 d . . .
H73 H 0.8897 0.1533 0.4079 0.037 Uiso 1 1 calc R . .
C74 C 0.9180(2) 0.3112(5) 0.4167(2) 0.0335(12) Uani 1 1 d . . .
H74 H 0.9219 0.3181 0.3781 0.040 Uiso 1 1 calc R . .
C75 C 0.9315(3) 0.4022(4) 0.4555(3) 0.0367(13) Uani 1 1 d . . .
H75 H 0.9449 0.4693 0.4434 0.044 Uiso 1 1 calc R . .
C76 C 0.9244(2) 0.3900(4) 0.5119(2) 0.0327(12) Uani 1 1 d . . .
H76 H 0.9327 0.4502 0.5378 0.039 Uiso 1 1 calc R . .
C77 C 0.9054(2) 0.2912(4) 0.5312(2) 0.0259(10) Uani 1 1 d . . .
C78 C 0.9001(2) 0.2883(4) 0.5922(2) 0.0300(11) Uani 1 1 d . . .
H78 H 0.9138 0.3517 0.6150 0.036 Uiso 1 1 calc R . .
C80 C 0.8825(3) 0.2286(5) 0.6813(2) 0.0366(13) Uani 1 1 d . . .
H80A H 0.8898 0.3068 0.6903 0.044 Uiso 1 1 calc R . .
H80B H 0.9194 0.1883 0.7061 0.044 Uiso 1 1 calc R . .
C81 C 0.8223(3) 0.1927(5) 0.6976(2) 0.0423(14) Uani 1 1 d . . .
H81A H 0.7845 0.2201 0.6675 0.051 Uiso 1 1 calc R . .
H81B H 0.8227 0.2262 0.7356 0.051 Uiso 1 1 calc R . .
C82 C 0.8165(3) 0.0686(5) 0.7026(2) 0.0381(13) Uani 1 1 d . . .
H82A H 0.8573 0.0394 0.7273 0.046 Uiso 1 1 calc R . .
H82B H 0.7836 0.0523 0.7225 0.046 Uiso 1 1 calc R . .
C84 C 0.7978(3) -0.1085(5) 0.6537(2) 0.0426(14) Uani 1 1 d . . .
H84A H 0.8411 -0.1356 0.6701 0.064 Uiso 1 1 calc R . .
H84B H 0.7783 -0.1445 0.6161 0.064 Uiso 1 1 calc R . .
H84C H 0.7729 -0.1238 0.6809 0.064 Uiso 1 1 calc R . .
C91 C 0.0797(5) 0.3296(10) 0.6957(5) 0.133(5) Uani 1 1 d . . .
H91A H 0.0457 0.2757 0.6841 0.199 Uiso 1 1 calc R . .
H91B H 0.1171 0.2963 0.7229 0.199 Uiso 1 1 calc R . .
H91C H 0.0907 0.3552 0.6608 0.199 Uiso 1 1 calc R . .
C92 C 0.0574(5) 0.4259(7) 0.7258(4) 0.082(3) Uani 1 1 d . . .
H92A H 0.0385 0.3991 0.7563 0.099 Uiso 1 1 calc R . .
H92B H 0.0940 0.4729 0.7449 0.099 Uiso 1 1 calc R . .
C94 C -0.0112(4) 0.5826(7) 0.7081(4) 0.082(3) Uani 1 1 d . . .
H94A H 0.0248 0.6311 0.7264 0.099 Uiso 1 1 calc R . .
H94B H -0.0314 0.5596 0.7384 0.099 Uiso 1 1 calc R . .
C95 C -0.0597(4) 0.6410(9) 0.6573(4) 0.102(3) Uani 1 1 d . . .
H95A H -0.0380 0.6705 0.6300 0.152 Uiso 1 1 calc R . .
H95B H -0.0796 0.7004 0.6730 0.152 Uiso 1 1 calc R . .
H95C H -0.0923 0.5893 0.6366 0.152 Uiso 1 1 calc R . .
O1 O 0.69425(14) -0.0183(3) 0.46047(13) 0.0214(7) Uani 1 1 d . . .
O2 O 0.79154(14) -0.0658(3) 0.51942(13) 0.0221(7) Uani 1 1 d . . .
O3 O 0.75205(15) 0.1023(3) 0.52648(14) 0.0228(7) Uani 1 1 d . . .
O11 O 0.69211(15) -0.2309(3) 0.51586(14) 0.0263(7) Uani 1 1 d . . .
O31 O 0.77658(15) -0.1178(3) 0.39521(14) 0.0279(8) Uani 1 1 d . . .
O51 O 0.62097(16) 0.0648(3) 0.53260(14) 0.0275(7) Uani 1 1 d . . .
O71 O 0.88021(16) 0.0979(3) 0.51043(14) 0.0260(7) Uani 1 1 d . . .
O93 O 0.0103(3) 0.4881(5) 0.6817(2) 0.0798(16) Uani 1 1 d . . .
O100 O 0.4805(5) 0.4985(10) 0.3259(5) 0.079(3) Uiso 0.50 1 d P . .
O101 O 0.4794(9) 0.5285(16) 0.4353(8) 0.151(6) Uiso 0.50 1 d P . .
N79 N 0.8791(2) 0.2102(4) 0.61818(17) 0.0285(9) Uani 1 1 d . . .
C1 C 0.7456(2) 0.0052(4) 0.50172(19) 0.0208(9) Uani 1 1 d . . .
N7 N 0.5716(2) 0.1499(4) 0.40872(19) 0.0322(10) Uani 1 1 d . . .
N8 N 0.9288(2) -0.0206(4) 0.62652(18) 0.0308(10) Uani 1 1 d . . .
N19 N 0.79388(18) -0.3168(3) 0.47238(18) 0.0265(9) Uani 1 1 d . . .
N23 N 0.90079(18) -0.0963(3) 0.46000(18) 0.0265(9) Uani 1 1 d . . .
H23A H 0.8612 -0.1084 0.4347 0.032 Uiso 1 1 calc R . .
H23B H 0.8993 -0.0322 0.4793 0.032 Uiso 1 1 calc R . .
N39 N 0.66122(19) -0.2474(3) 0.38420(18) 0.0282(9) Uani 1 1 d . . .
N43 N 0.57522(18) -0.1297(4) 0.47608(18) 0.0284(9) Uani 1 1 d . . .
H43A H 0.6119 -0.1697 0.4874 0.034 Uiso 1 1 calc R . .
H43B H 0.5847 -0.0604 0.4902 0.034 Uiso 1 1 calc R . .
N59 N 0.6421(2) 0.2923(3) 0.51155(19) 0.0308(10) Uani 1 1 d . . .
N63 N 0.7045(2) 0.2184(3) 0.41495(18) 0.0306(10) Uani 1 1 d . . .
H63 H 0.7468 0.2241 0.4365 0.037 Uiso 1 1 calc R . .
N83 N 0.7996(2) 0.0122(4) 0.64414(17) 0.0310(10) Uani 1 1 d . . .
H83 H 0.7575 0.0309 0.6269 0.037 Uiso 1 1 calc R . .
S7 S 0.45881(8) 0.23171(17) 0.32840(7) 0.0579(5) Uani 1 1 d . . .
S81 S 1.04346(11) -0.0855(3) 0.71166(10) 0.0478(6) Uiso 0.781(5) 1 d P . .
S82 S 1.0321(4) -0.1363(9) 0.7017(4) 0.0478(6) Uiso 0.219(5) 1 d P . .
Ni1 Ni 0.73331(3) -0.18310(5) 0.45318(3) 0.02156(14) Uani 1 1 d . . .
Ni2 Ni 0.65671(3) 0.14681(5) 0.47326(3) 0.02335(15) Uani 1 1 d . . .
Ni3 Ni 0.84741(3) 0.06101(5) 0.58109(3) 0.02231(15) 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
N7 C7 S7 179.0(5) . . ?
N8 C8 S81 174.2(6) . . ?
N8 C8 S82 162.3(7) . . ?
O11 C12 C13 119.7(4) . . ?
O11 C12 C17 122.7(5) . . ?
C13 C12 C17 117.5(5) . . ?
C14 C13 C12 121.7(5) . . ?
C13 C14 C15 121.1(5) . . ?
C16 C15 C14 117.8(5) . . ?
C15 C16 C17 122.1(5) . . ?
C16 C17 C12 119.7(5) . . ?
C16 C17 C18 116.7(5) . . ?
C12 C17 C18 123.6(5) . . ?
N19 C18 C17 128.5(5) . . ?
N19 C20 C21 112.2(4) . . ?
C22 C21 C20 115.7(4) . . ?
N23 C22 C21 113.8(4) . . ?
O31 C32 C33 120.2(4) . . ?
O31 C32 C37 122.6(5) . . ?
C33 C32 C37 117.2(4) . . ?
C34 C33 C32 121.4(5) . . ?
C33 C34 C35 121.6(6) . . ?
C36 C35 C34 118.8(5) . . ?
C35 C36 C37 121.8(5) . . ?
C36 C37 C32 119.2(5) . . ?
C36 C37 C38 116.4(5) . . ?
C32 C37 C38 124.4(5) . . ?
N39 C38 C37 128.5(5) . . ?
N39 C40 C41 112.6(4) . . ?
C42 C41 C40 114.9(4) . . ?
N43 C42 C41 113.1(4) . . ?
O51 C52 C53 119.8(5) . . ?
O51 C52 C57 122.9(5) . . ?
C53 C52 C57 117.2(5) . . ?
C54 C53 C52 122.1(6) . . ?
C53 C54 C55 120.5(6) . . ?
C54 C55 C56 119.1(6) . . ?
C55 C56 C57 121.2(6) . . ?
C52 C57 C56 119.8(5) . . ?
C52 C57 C58 123.5(5) . . ?
C56 C57 C58 116.7(5) . . ?
N59 C58 C57 127.3(5) . . ?
N59 C60 C61 112.7(5) . . ?
C62 C61 C60 115.0(5) . . ?
N63 C62 C61 112.2(5) . . ?
O71 C72 C73 120.6(4) . . ?
O71 C72 C77 123.6(4) . . ?
C73 C72 C77 115.7(4) . . ?
C74 C73 C72 122.3(5) . . ?
C73 C74 C75 120.7(5) . . ?
C76 C75 C74 118.3(5) . . ?
C75 C76 C77 122.1(5) . . ?
C76 C77 C72 120.8(5) . . ?
C76 C77 C78 116.9(5) . . ?
C72 C77 C78 122.3(4) . . ?
N79 C78 C77 128.3(5) . . ?
N79 C80 C81 114.0(4) . . ?
C80 C81 C82 113.4(5) . . ?
N83 C82 C81 113.0(4) . . ?
O93 C92 C91 109.0(7) . . ?
O93 C94 C95 105.7(7) . . ?
C1 O1 Ni1 89.4(3) . . ?
C1 O1 Ni2 88.3(3) . . ?
Ni1 O1 Ni2 176.82(15) . . ?
C1 O2 Ni1 88.3(2) . . ?
C1 O2 Ni3 88.5(3) . . ?
Ni1 O2 Ni3 175.96(16) . . ?
C1 O3 Ni2 90.3(3) . . ?
C1 O3 Ni3 91.0(3) . . ?
Ni2 O3 Ni3 178.67(17) . . ?
C12 O11 Ni1 130.1(3) . . ?
C32 O31 Ni1 129.0(3) . . ?
C52 O51 Ni2 123.7(3) . . ?
C72 O71 Ni3 127.4(3) . . ?
C94 O93 C92 111.0(6) . . ?
C78 N79 C80 116.3(4) . . ?
C78 N79 Ni3 125.2(3) . . ?
C80 N79 Ni3 118.4(3) . . ?
O1 C1 O2 121.2(4) . . ?
O1 C1 O3 119.8(4) . . ?
O2 C1 O3 119.0(4) . . ?
O1 C1 Ni2 61.2(2) . . ?
O2 C1 Ni2 176.7(3) . . ?
O3 C1 Ni2 58.6(2) . . ?
O1 C1 Ni1 60.2(2) . . ?
O2 C1 Ni1 61.0(2) . . ?
O3 C1 Ni1 179.7(4) . . ?
Ni2 C1 Ni1 121.38(17) . . ?
C7 N7 Ni2 159.7(4) . . ?
C8 N8 Ni3 166.6(4) . . ?
C18 N19 C20 114.5(4) . . ?
C18 N19 Ni1 124.7(4) . . ?
C20 N19 Ni1 120.6(3) . . ?
C24 N23 C22 113.5(4) . . ?
C38 N39 C40 113.9(4) . . ?
C38 N39 Ni1 123.9(4) . . ?
C40 N39 Ni1 122.2(3) . . ?
C44 N43 C42 114.3(4) . . ?
C58 N59 C60 117.2(5) . . ?
C58 N59 Ni2 123.0(4) . . ?
C60 N59 Ni2 119.7(4) . . ?
C62 N63 C64 110.6(4) . . ?
C62 N63 Ni2 115.1(3) . . ?
C64 N63 Ni2 113.1(3) . . ?
C84 N83 C82 109.1(4) . . ?
C84 N83 Ni3 114.8(3) . . ?
C82 N83 Ni3 118.4(3) . . ?
S82 S81 C8 79.1(8) . . ?
S81 S82 C8 77.5(8) . . ?
O11 Ni1 O31 173.25(14) . . ?
O11 Ni1 N19 90.06(15) . . ?
O31 Ni1 N19 93.84(15) . . ?
O11 Ni1 N39 93.95(15) . . ?
O31 Ni1 N39 90.83(15) . . ?
N19 Ni1 N39 99.67(16) . . ?
O11 Ni1 O1 86.85(13) . . ?
O31 Ni1 O1 87.59(13) . . ?
N19 Ni1 O1 159.70(13) . . ?
N39 Ni1 O1 100.55(14) . . ?
O11 Ni1 O2 87.50(13) . . ?
O31 Ni1 O2 86.46(13) . . ?
N19 Ni1 O2 98.78(13) . . ?
N39 Ni1 O2 161.49(14) . . ?
O1 Ni1 O2 61.07(11) . . ?
O11 Ni1 C1 86.79(14) . . ?
O31 Ni1 C1 86.47(14) . . ?
N19 Ni1 C1 129.42(15) . . ?
N39 Ni1 C1 130.91(15) . . ?
O1 Ni1 C1 30.39(12) . . ?
O2 Ni1 C1 30.68(12) . . ?
N7 Ni2 O51 94.39(16) . . ?
N7 Ni2 N59 95.13(17) . . ?
O51 Ni2 N59 89.16(16) . . ?
N7 Ni2 N63 91.10(18) . . ?
O51 Ni2 N63 172.53(15) . . ?
N59 Ni2 N63 95.41(17) . . ?
N7 Ni2 O3 162.86(15) . . ?
O51 Ni2 O3 88.33(13) . . ?
N59 Ni2 O3 101.83(14) . . ?
N63 Ni2 O3 84.95(15) . . ?
N7 Ni2 O1 101.96(15) . . ?
O51 Ni2 O1 82.89(13) . . ?
N59 Ni2 O1 161.62(14) . . ?
N63 Ni2 O1 91.01(14) . . ?
O3 Ni2 O1 61.54(11) . . ?
N7 Ni2 C1 132.36(16) . . ?
O51 Ni2 C1 84.08(14) . . ?
N59 Ni2 C1 132.33(16) . . ?
N63 Ni2 C1 88.47(15) . . ?
O3 Ni2 C1 31.09(13) . . ?
O1 Ni2 C1 30.47(12) . . ?
O71 Ni3 N8 94.67(16) . . ?
O71 Ni3 N79 89.93(15) . . ?
N8 Ni3 N79 94.18(17) . . ?
O71 Ni3 N83 170.49(14) . . ?
N8 Ni3 N83 91.26(17) . . ?
N79 Ni3 N83 97.07(17) . . ?
O71 Ni3 O3 87.92(13) . . ?
N8 Ni3 O3 164.35(15) . . ?
N79 Ni3 O3 101.27(14) . . ?
N83 Ni3 O3 84.41(14) . . ?
O71 Ni3 O2 82.79(12) . . ?
N8 Ni3 O2 103.50(15) . . ?
N79 Ni3 O2 161.33(14) . . ?
N83 Ni3 O2 88.61(14) . . ?
O3 Ni3 O2 61.46(11) . . ?
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
C7 N7 1.165(6) . ?
C7 S7 1.627(5) . ?
C8 N8 1.145(6) . ?
C8 S81 1.663(6) . ?
C8 S82 1.673(10) . ?
C12 O11 1.329(6) . ?
C12 C13 1.403(7) . ?
C12 C17 1.404(7) . ?
C13 C14 1.363(7) . ?
C14 C15 1.409(8) . ?
C15 C16 1.364(8) . ?
C16 C17 1.404(7) . ?
C17 C18 1.460(7) . ?
C18 N19 1.280(6) . ?
C20 N19 1.473(6) . ?
C20 C21 1.526(7) . ?
C21 C22 1.520(7) . ?
C22 N23 1.482(6) . ?
C24 N23 1.478(6) . ?
C32 O31 1.313(5) . ?
C32 C33 1.416(7) . ?
C32 C37 1.419(7) . ?
C33 C34 1.365(7) . ?
C34 C35 1.381(8) . ?
C35 C36 1.369(9) . ?
C36 C37 1.413(7) . ?
C37 C38 1.442(8) . ?
C38 N39 1.280(6) . ?
C40 N39 1.479(6) . ?
C40 C41 1.515(7) . ?
C41 C42 1.514(7) . ?
C42 N43 1.499(6) . ?
C44 N43 1.475(6) . ?
C52 O51 1.316(6) . ?
C52 C53 1.407(7) . ?
C52 C57 1.407(7) . ?
C53 C54 1.380(8) . ?
C54 C55 1.379(9) . ?
C55 C56 1.382(9) . ?
C56 C57 1.412(7) . ?
C57 C58 1.441(8) . ?
C58 N59 1.291(7) . ?
C60 N59 1.470(7) . ?
C60 C61 1.514(8) . ?
C61 C62 1.500(8) . ?
C62 N63 1.471(7) . ?
C64 N63 1.475(7) . ?
C72 O71 1.304(5) . ?
C72 C73 1.413(7) . ?
C72 C77 1.432(7) . ?
C73 C74 1.369(7) . ?
C74 C75 1.401(8) . ?
C75 C76 1.374(8) . ?
C76 C77 1.378(7) . ?
C77 C78 1.457(7) . ?
C78 N79 1.271(6) . ?
C80 N79 1.468(6) . ?
C80 C81 1.516(8) . ?
C81 C82 1.509(8) . ?
C82 N83 1.473(6) . ?
C84 N83 1.475(7) . ?
C91 C92 1.506(12) . ?
C92 O93 1.434(9) . ?
C94 O93 1.434(9) . ?
C94 C95 1.512(12) . ?
O1 C1 1.274(5) . ?
O1 Ni1 2.185(3) . ?
O1 Ni2 2.202(3) . ?
O2 C1 1.285(5) . ?
O2 Ni1 2.204(3) . ?
O2 Ni3 2.208(3) . ?
O3 C1 1.297(5) . ?
O3 Ni2 2.144(3) . ?
O3 Ni3 2.145(3) . ?
O11 Ni1 1.998(3) . ?
O31 Ni1 2.008(3) . ?
O51 Ni2 2.023(3) . ?
O71 Ni3 2.018(3) . ?
N79 Ni3 2.030(4) . ?
C1 Ni2 2.511(5) . ?
C1 Ni1 2.518(5) . ?
N7 Ni2 2.014(4) . ?
N8 Ni3 2.027(4) . ?
N19 Ni1 2.043(4) . ?
N39 Ni1 2.044(4) . ?
N59 Ni2 2.035(4) . ?
N63 Ni2 2.109(4) . ?
N83 Ni3 2.105(4) . ?
S81 S82 0.676(10) . ?
