#------------------------------------------------------------------------------
#$Date: 2022-09-07 01:07:34 +0300 (Wed, 07 Sep 2022) $
#$Revision: 277692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567596.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_1567596
loop_
_publ_author_name
'Torquato, Nicole A.'
'Mrse, Anthony A.'
'Gembicky, Milan'
'Chan, Thomas'
'Brunner, Felix M.'
'Kubiak, Clifford P.'
'Bertrand, Quentin C.'
'Palasz, Joseph M.'
_publ_section_title
;
 Synthesis, Structure and Reactivity of µ3-SnH Capped Trinuclear
 Nickel Cluster
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04042E
_journal_year                    2022
_chemical_formula_moiety         'C77 H72 Br Ni3 P6 Sn, C4 H8 O'
_chemical_formula_sum            'C81 H80 Br Ni3 O P6 Sn'
_chemical_formula_weight         1630.00
_chemical_name_systematic        Br(CH3CH2)HSnNi3(dppm)3H
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-16
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.583(2)
_cell_angle_beta                 102.885(2)
_cell_angle_gamma                112.374(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6920(6)
_cell_length_b                   13.0930(8)
_cell_length_c                   24.4579(14)
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.75
_cell_volume                     3643.3(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1298
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            89348
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_min         2.535
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  0.5619
_exptl_absorpt_correction_T_min  0.3681
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1648 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.6551.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1666
_exptl_crystal_preparation       '1 Eq. BrCH2CH3 was added to HSnNi3(dppm)3H'
_exptl_crystal_recrystallization_method
'The material was recrystallised from THF by solvent layering of pentane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         12914
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0346P)²+9.5360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8904
_reflns_number_total             12914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04042e2.cif
_cod_data_source_block           265d_a
_cod_database_code               1567596
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.838
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ni2-H \\sim Ni3-H \\sim Ni1-H
 with sigma of 0.01
3. Others
 Fixed Uiso: H(0.025)
4.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C25(H25A,
 H25B), C50(H50A,H50B), C75(H75A,H75B), C77(H77A,H77B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67),
 C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74)
4.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C)
;
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.33484(3) 0.40951(3) 0.23519(2) 0.02324(10) Uani 1 1 d . . . . .
Br1 Br 0.43651(5) 0.61934(5) 0.28517(2) 0.03451(15) Uani 1 1 d . . . . .
Ni1 Ni 0.35035(5) 0.21265(6) 0.21126(3) 0.01858(16) Uani 1 1 d D . . . .
H H 0.4419(19) 0.222(3) 0.2757(7) 0.025 Uiso 1 1 d D U . . .
Ni2 Ni 0.51407(5) 0.36065(6) 0.27263(3) 0.01796(15) Uani 1 1 d D . . . .
Ni3 Ni 0.34799(5) 0.25259(6) 0.30695(3) 0.01818(16) Uani 1 1 d D . . . .
P1 P 0.16609(11) 0.11154(12) 0.17500(5) 0.0215(3) Uani 1 1 d . . . . .
P2 P 0.45796(11) 0.21016(12) 0.15396(5) 0.0207(3) Uani 1 1 d . . . . .
P3 P 0.61820(11) 0.43375(12) 0.21281(5) 0.0204(3) Uani 1 1 d . . . . .
P4 P 0.61105(11) 0.42286(12) 0.35929(5) 0.0199(3) Uani 1 1 d . . . . .
P5 P 0.38723(11) 0.33091(12) 0.39199(5) 0.0201(3) Uani 1 1 d . . . . .
P6 P 0.18935(11) 0.10703(12) 0.29783(5) 0.0202(3) Uani 1 1 d . . . . .
O1S O 0.7270(5) 0.3473(5) 0.0449(3) 0.0797(18) Uani 1 1 d . . . . .
C1 C 0.0751(4) 0.1560(5) 0.1184(2) 0.0264(13) Uani 1 1 d . . . . .
C1S C 0.6325(8) 0.3170(8) -0.0033(3) 0.078(3) Uani 1 1 d . . . . .
H1SA H 0.560265 0.259658 0.003624 0.093 Uiso 1 1 calc R U . . .
H1SB H 0.651662 0.289655 -0.036135 0.093 Uiso 1 1 calc R U . . .
C2 C 0.0531(5) 0.1166(5) 0.0623(2) 0.0348(15) Uani 1 1 d . . . . .
H2 H 0.081291 0.062685 0.053005 0.042 Uiso 1 1 calc R U . . .
C2S C 0.6196(7) 0.4283(8) -0.0118(3) 0.067(2) Uani 1 1 d . . . . .
H2SA H 0.595731 0.434924 -0.052540 0.081 Uiso 1 1 calc R U . . .
H2SB H 0.558707 0.432526 0.006232 0.081 Uiso 1 1 calc R U . . .
C3 C -0.0103(6) 0.1558(6) 0.0194(2) 0.0465(18) Uani 1 1 d . . . . .
H3 H -0.025243 0.127959 -0.018736 0.056 Uiso 1 1 calc R U . . .
C3S C 0.7353(7) 0.5197(8) 0.0143(3) 0.070(2) Uani 1 1 d . . . . .
H3SA H 0.729441 0.566369 0.044622 0.084 Uiso 1 1 calc R U . . .
H3SB H 0.767746 0.567052 -0.014145 0.084 Uiso 1 1 calc R U . . .
C4 C -0.0510(5) 0.2338(6) 0.0320(3) 0.0395(16) Uani 1 1 d . . . . .
H4 H -0.093991 0.260173 0.002795 0.047 Uiso 1 1 calc R U . . .
C4S C 0.8074(7) 0.4543(8) 0.0374(4) 0.075(3) Uani 1 1 d . . . . .
H4SA H 0.853185 0.447263 0.010710 0.090 Uiso 1 1 calc R U . . .
H4SB H 0.862829 0.491923 0.073853 0.090 Uiso 1 1 calc R U . . .
C5 C -0.0291(5) 0.2737(6) 0.0873(2) 0.0393(16) Uani 1 1 d . . . . .
H5 H -0.058278 0.326924 0.096402 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0354(5) 0.2366(5) 0.1297(2) 0.0346(15) Uani 1 1 d . . . . .
H6 H 0.052709 0.267364 0.167554 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1243(4) -0.0344(5) 0.1511(2) 0.0230(12) Uani 1 1 d . . . . .
C8 C 0.0063(5) -0.1095(5) 0.1358(2) 0.0318(14) Uani 1 1 d . . . . .
H8 H -0.054426 -0.083483 0.134980 0.038 Uiso 1 1 calc R U . . .
C9 C -0.0222(6) -0.2205(5) 0.1219(2) 0.0379(16) Uani 1 1 d . . . . .
H9 H -0.102299 -0.270564 0.112317 0.046 Uiso 1 1 calc R U . . .
C10 C 0.0640(6) -0.2597(5) 0.1219(2) 0.0430(17) Uani 1 1 d . . . . .
H10 H 0.043295 -0.336391 0.111799 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1808(6) -0.1873(5) 0.1366(2) 0.0366(15) Uani 1 1 d . . . . .
H11 H 0.240518 -0.214268 0.136441 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2109(5) -0.0760(5) 0.1514(2) 0.0262(13) Uani 1 1 d . . . . .
H12 H 0.291455 -0.027006 0.161835 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3927(4) 0.1473(5) 0.0801(2) 0.0262(13) Uani 1 1 d . . . . .
C14 C 0.4049(5) 0.0554(5) 0.0591(2) 0.0367(15) Uani 1 1 d . . . . .
H14 H 0.451438 0.023283 0.082812 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3494(6) 0.0090(6) 0.0033(3) 0.0445(17) Uani 1 1 d . . . . .
H15 H 0.359106 -0.053964 -0.010709 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2815(6) 0.0534(6) -0.0310(2) 0.0444(18) Uani 1 1 d . . . . .
H16 H 0.244302 0.022021 -0.068979 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2675(6) 0.1433(6) -0.0104(2) 0.0463(18) Uani 1 1 d . . . . .
H17 H 0.218985 0.173562 -0.034061 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3234(5) 0.1917(6) 0.0452(2) 0.0388(16) Uani 1 1 d . . . . .
H18 H 0.313621 0.254985 0.058769 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5674(4) 0.1517(5) 0.1773(2) 0.0225(12) Uani 1 1 d . . . . .
C20 C 0.5572(5) 0.0849(5) 0.2216(2) 0.0302(14) Uani 1 1 d . . . . .
H20 H 0.491799 0.068636 0.237762 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6418(6) 0.0415(6) 0.2427(2) 0.0384(16) Uani 1 1 d . . . . .
H21 H 0.632950 -0.005281 0.272219 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7381(5) 0.0673(6) 0.2201(3) 0.0405(16) Uani 1 1 d . . . . .
H22 H 0.797629 0.041017 0.235305 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7484(5) 0.1306(5) 0.1758(3) 0.0372(15) Uani 1 1 d . . . . .
H23 H 0.813614 0.145745 0.159666 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6640(5) 0.1731(5) 0.1542(2) 0.0309(14) Uani 1 1 d . . . . .
H24 H 0.672204 0.216901 0.123457 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5458(4) 0.3531(5) 0.1431(2) 0.0231(12) Uani 1 1 d . . . . .
H25A H 0.494563 0.386077 0.120213 0.028 Uiso 1 1 calc R U . . .
H25B H 0.605498 0.353697 0.122948 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6539(5) 0.5767(5) 0.1953(2) 0.0252(13) Uani 1 1 d . . . . .
C27 C 0.6239(5) 0.6057(5) 0.1414(3) 0.0346(14) Uani 1 1 d . . . . .
H27 H 0.583902 0.548907 0.110841 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6506(6) 0.7144(6) 0.1312(3) 0.0456(17) Uani 1 1 d . . . . .
H28 H 0.629180 0.732212 0.093908 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7086(6) 0.7977(6) 0.1750(3) 0.0467(18) Uani 1 1 d . . . . .
H29 H 0.726857 0.872992 0.167949 0.056 Uiso 1 1 calc R U . . .
C30 C 0.7400(6) 0.7723(6) 0.2289(3) 0.0475(18) Uani 1 1 d . . . . .
H30 H 0.781268 0.829998 0.258979 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7115(6) 0.6625(5) 0.2392(3) 0.0410(16) Uani 1 1 d . . . . .
H31 H 0.731428 0.645217 0.276774 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7655(5) 0.4312(5) 0.2263(2) 0.0252(13) Uani 1 1 d . . . . .
C33 C 0.7961(5) 0.3692(5) 0.2670(2) 0.0310(14) Uani 1 1 d . . . . .
H33 H 0.740233 0.327115 0.286843 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9074(5) 0.3672(6) 0.2798(2) 0.0376(15) Uani 1 1 d . . . . .
H34 H 0.927678 0.324432 0.308265 0.045 Uiso 1 1 calc R U . . .
C35 C 0.9883(5) 0.4273(6) 0.2509(3) 0.0428(17) Uani 1 1 d . . . . .
H35 H 1.064801 0.426585 0.259567 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9586(5) 0.4880(6) 0.2097(3) 0.0419(17) Uani 1 1 d . . . . .
H36 H 1.014057 0.528046 0.189213 0.050 Uiso 1 1 calc R U . . .
C37 C 0.8483(5) 0.4917(5) 0.1976(3) 0.0361(15) Uani 1 1 d . . . . .
H37 H 0.829101 0.535786 0.169596 0.043 Uiso 1 1 calc R U . . .
C38 C 0.7444(4) 0.5509(5) 0.3776(2) 0.0228(12) Uani 1 1 d . . . . .
C39 C 0.8539(4) 0.5480(5) 0.3803(2) 0.0268(13) Uani 1 1 d . . . . .
H39 H 0.860077 0.478418 0.376032 0.032 Uiso 1 1 calc R U . . .
C40 C 0.9547(5) 0.6457(5) 0.3893(2) 0.0330(14) Uani 1 1 d . . . . .
H40 H 1.028747 0.642225 0.390818 0.040 Uiso 1 1 calc R U . . .
C41 C 0.9474(5) 0.7463(5) 0.3960(2) 0.0343(15) Uani 1 1 d . . . . .
H41 H 1.016032 0.812812 0.401647 0.041 Uiso 1 1 calc R U . . .
C42 C 0.8397(5) 0.7511(5) 0.3946(2) 0.0341(14) Uani 1 1 d . . . . .
H42 H 0.835118 0.820938 0.400517 0.041 Uiso 1 1 calc R U . . .
C43 C 0.7385(5) 0.6546(5) 0.3846(2) 0.0289(13) Uani 1 1 d . . . . .
H43 H 0.664739 0.658928 0.382579 0.035 Uiso 1 1 calc R U . . .
C44 C 0.6610(4) 0.3258(5) 0.4007(2) 0.0230(12) Uani 1 1 d . . . . .
C45 C 0.7160(5) 0.3522(5) 0.4578(2) 0.0296(13) Uani 1 1 d . . . . .
H45 H 0.729370 0.421854 0.476136 0.036 Uiso 1 1 calc R U . . .
C46 C 0.7517(5) 0.2767(5) 0.4882(2) 0.0357(15) Uani 1 1 d . . . . .
H46 H 0.788667 0.295104 0.527322 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7342(5) 0.1774(5) 0.4625(2) 0.0340(15) Uani 1 1 d . . . . .
H47 H 0.759172 0.126730 0.483742 0.041 Uiso 1 1 calc R U . . .
C48 C 0.6806(5) 0.1495(5) 0.4059(2) 0.0285(13) Uani 1 1 d . . . . .
H48 H 0.669196 0.080053 0.388006 0.034 Uiso 1 1 calc R U . . .
C49 C 0.6430(4) 0.2234(5) 0.3750(2) 0.0212(12) Uani 1 1 d . . . . .
H49 H 0.604930 0.203694 0.336061 0.025 Uiso 1 1 calc R U . . .
C50 C 0.5221(4) 0.4555(4) 0.4014(2) 0.0211(12) Uani 1 1 d . . . . .
H50A H 0.564728 0.474026 0.441646 0.025 Uiso 1 1 calc R U . . .
H50B H 0.503896 0.519390 0.387916 0.025 Uiso 1 1 calc R U . . .
C51 C 0.2825(4) 0.3791(5) 0.4128(2) 0.0234(12) Uani 1 1 d . . . . .
C52 C 0.2542(5) 0.4592(5) 0.3839(2) 0.0286(13) Uani 1 1 d . . . . .
H52 H 0.294958 0.492849 0.356392 0.034 Uiso 1 1 calc R U . . .
C53 C 0.1674(5) 0.4914(5) 0.3943(2) 0.0324(14) Uani 1 1 d . . . . .
H53 H 0.149803 0.546908 0.374150 0.039 Uiso 1 1 calc R U . . .
C54 C 0.1066(5) 0.4426(5) 0.4339(2) 0.0317(14) Uani 1 1 d . . . . .
H54 H 0.046732 0.463797 0.440925 0.038 Uiso 1 1 calc R U . . .
C55 C 0.1341(5) 0.3621(5) 0.4631(2) 0.0326(14) Uani 1 1 d . . . . .
H55 H 0.092937 0.328354 0.490530 0.039 Uiso 1 1 calc R U . . .
C56 C 0.2204(5) 0.3308(5) 0.4528(2) 0.0277(13) Uani 1 1 d . . . . .
H56 H 0.238049 0.275513 0.473183 0.033 Uiso 1 1 calc R U . . .
C57 C 0.4225(4) 0.2561(4) 0.4518(2) 0.0222(12) Uani 1 1 d . . . . .
C58 C 0.4699(5) 0.3090(5) 0.5071(2) 0.0285(13) Uani 1 1 d . . . . .
H58 H 0.486246 0.385683 0.514025 0.034 Uiso 1 1 calc R U . . .
C59 C 0.4930(5) 0.2500(5) 0.5516(2) 0.0333(14) Uani 1 1 d . . . . .
H59 H 0.525655 0.286422 0.588920 0.040 Uiso 1 1 calc R U . . .
C60 C 0.4689(5) 0.1396(5) 0.5421(2) 0.0318(14) Uani 1 1 d . . . . .
H60 H 0.482278 0.098902 0.572967 0.038 Uiso 1 1 calc R U . . .
C61 C 0.4252(5) 0.0866(5) 0.4877(2) 0.0319(14) Uani 1 1 d . . . . .
H61 H 0.410018 0.010112 0.481135 0.038 Uiso 1 1 calc R U . . .
C62 C 0.4037(4) 0.1460(5) 0.4429(2) 0.0256(13) Uani 1 1 d . . . . .
H62 H 0.375579 0.110120 0.405521 0.031 Uiso 1 1 calc R U . . .
C63 C 0.0946(4) 0.0940(5) 0.3466(2) 0.0236(12) Uani 1 1 d . . . . .
C64 C 0.0134(5) 0.1418(5) 0.3379(2) 0.0307(14) Uani 1 1 d . . . . .
H64 H 0.005620 0.180858 0.305678 0.037 Uiso 1 1 calc R U . . .
C65 C -0.0575(5) 0.1347(5) 0.3747(2) 0.0338(15) Uani 1 1 d . . . . .
H65 H -0.113715 0.167441 0.367373 0.041 Uiso 1 1 calc R U . . .
C66 C -0.0457(5) 0.0798(5) 0.4217(2) 0.0379(16) Uani 1 1 d . . . . .
H66 H -0.094385 0.073849 0.446949 0.046 Uiso 1 1 calc R U . . .
C67 C 0.0368(5) 0.0334(5) 0.4323(2) 0.0326(14) Uani 1 1 d . . . . .
H67 H 0.046038 -0.003208 0.465288 0.039 Uiso 1 1 calc R U . . .
C68 C 0.1073(5) 0.0401(5) 0.3946(2) 0.0276(13) Uani 1 1 d . . . . .
H68 H 0.163815 0.007686 0.401941 0.033 Uiso 1 1 calc R U . . .
C69 C 0.1981(4) -0.0293(5) 0.2966(2) 0.0219(12) Uani 1 1 d . . . . .
C70 C 0.0984(5) -0.1271(5) 0.2855(2) 0.0288(13) Uani 1 1 d . . . . .
H70 H 0.023326 -0.123725 0.279624 0.035 Uiso 1 1 calc R U . . .
C71 C 0.1060(5) -0.2305(5) 0.2826(2) 0.0350(15) Uani 1 1 d . . . . .
H71 H 0.036773 -0.296725 0.274937 0.042 Uiso 1 1 calc R U . . .
C72 C 0.2155(6) -0.2355(5) 0.2910(2) 0.0353(15) Uani 1 1 d . . . . .
H72 H 0.221395 -0.305509 0.289067 0.042 Uiso 1 1 calc R U . . .
C73 C 0.3168(5) -0.1384(5) 0.3024(2) 0.0324(14) Uani 1 1 d . . . . .
H73 H 0.391704 -0.142089 0.308022 0.039 Uiso 1 1 calc R U . . .
C74 C 0.3081(5) -0.0362(5) 0.3055(2) 0.0258(13) Uani 1 1 d . . . . .
H74 H 0.377461 0.029915 0.313658 0.031 Uiso 1 1 calc R U . . .
C75 C 0.0860(4) 0.0985(5) 0.23055(19) 0.0229(12) Uani 1 1 d . . . . .
H75A H 0.057526 0.159109 0.231052 0.028 Uiso 1 1 calc R U . . .
H75B H 0.017483 0.026552 0.223686 0.028 Uiso 1 1 calc R U . . .
C76 C 0.2347(6) 0.5380(6) 0.1433(2) 0.0400(16) Uani 1 1 d . . . . .
H76A H 0.229694 0.564293 0.105772 0.060 Uiso 1 1 calc R U . . .
H76B H 0.272843 0.601932 0.172162 0.060 Uiso 1 1 calc R U . . .
H76C H 0.155463 0.493959 0.147440 0.060 Uiso 1 1 calc R U . . .
C77 C 0.3069(5) 0.4660(5) 0.1502(2) 0.0329(14) Uani 1 1 d . . . . .
H77A H 0.384351 0.509069 0.142601 0.040 Uiso 1 1 calc R U . . .
H77B H 0.266167 0.400208 0.121852 0.040 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
Br1 Sn1 Ni1 149.51(2) . . ?
Br1 Sn1 Ni3 114.17(2) . . ?
Ni1 Sn1 Ni3 52.09(2) . . ?
Ni2 Sn1 Br1 95.55(2) . . ?
Ni2 Sn1 Ni1 54.03(2) . . ?
Ni2 Sn1 Ni3 53.21(2) . . ?
C77 Sn1 Br1 92.06(17) . . ?
C77 Sn1 Ni1 101.18(17) . . ?
C77 Sn1 Ni2 119.52(14) . . ?
C77 Sn1 Ni3 152.62(17) . . ?
Sn1 Ni1 H 93.2(14) . . ?
Ni2 Ni1 Sn1 59.71(2) . . ?
Ni2 Ni1 H 45.1(10) . . ?
Ni3 Ni1 Sn1 64.36(2) . . ?
Ni3 Ni1 H 45.5(10) . . ?
Ni3 Ni1 Ni2 59.44(3) . . ?
P1 Ni1 Sn1 99.53(5) . . ?
P1 Ni1 H 132.6(4) . . ?
P1 Ni1 Ni2 155.40(5) . . ?
P1 Ni1 Ni3 101.03(4) . . ?
P1 Ni1 P2 111.53(6) . . ?
P2 Ni1 Sn1 117.33(5) . . ?
P2 Ni1 H 102.2(8) . . ?
P2 Ni1 Ni2 90.98(5) . . ?
P2 Ni1 Ni3 145.98(5) . . ?
Sn1 Ni2 H 98.7(14) . . ?
Ni1 Ni2 Sn1 66.26(2) . . ?
Ni1 Ni2 H 45.1(10) . . ?
Ni3 Ni2 Sn1 67.12(2) . . ?
Ni3 Ni2 Ni1 60.11(3) . . ?
Ni3 Ni2 H 45.9(10) . . ?
P3 Ni2 Sn1 100.31(4) . . ?
P3 Ni2 Ni1 100.14(5) . . ?
P3 Ni2 H 125.5(5) . . ?
P3 Ni2 Ni3 159.24(5) . . ?
P4 Ni2 Sn1 116.55(5) . . ?
P4 Ni2 Ni1 145.62(5) . . ?
P4 Ni2 H 103.5(7) . . ?
P4 Ni2 Ni3 88.47(4) . . ?
P4 Ni2 P3 112.22(6) . . ?
Sn1 Ni3 H 92.4(13) . . ?
Ni1 Ni3 Sn1 63.56(2) . . ?
Ni1 Ni3 H 45.3(10) . . ?
Ni2 Ni3 Sn1 59.67(2) . . ?
Ni2 Ni3 Ni1 60.46(3) . . ?
Ni2 Ni3 H 45.7(10) . . ?
P5 Ni3 Sn1 106.58(5) . . ?
P5 Ni3 Ni1 163.91(5) . . ?
P5 Ni3 H 127.2(6) . . ?
P5 Ni3 Ni2 103.85(5) . . ?
P6 Ni3 Sn1 115.76(4) . . ?
P6 Ni3 Ni1 90.18(4) . . ?
P6 Ni3 H 109.1(6) . . ?
P6 Ni3 Ni2 149.79(5) . . ?
P6 Ni3 P5 105.82(6) . . ?
C1 P1 Ni1 122.17(18) . . ?
C7 P1 Ni1 118.41(18) . . ?
C7 P1 C1 102.8(2) . . ?
C7 P1 C75 101.1(2) . . ?
C75 P1 Ni1 108.35(17) . . ?
C75 P1 C1 100.7(2) . . ?
C13 P2 Ni1 121.96(17) . . ?
C19 P2 Ni1 116.88(17) . . ?
C19 P2 C13 102.1(2) . . ?
C19 P2 C25 103.4(2) . . ?
C25 P2 Ni1 109.49(18) . . ?
C25 P2 C13 100.4(2) . . ?
C25 P3 Ni2 109.51(17) . . ?
C26 P3 Ni2 123.79(18) . . ?
C26 P3 C25 102.3(2) . . ?
C26 P3 C32 99.3(2) . . ?
C32 P3 Ni2 116.78(18) . . ?
C32 P3 C25 102.3(2) . . ?
C38 P4 Ni2 122.26(16) . . ?
C38 P4 C44 101.1(2) . . ?
C38 P4 C50 100.0(2) . . ?
C44 P4 Ni2 115.68(18) . . ?
C50 P4 Ni2 112.38(17) . . ?
C50 P4 C44 102.7(2) . . ?
C50 P5 Ni3 107.11(16) . . ?
C50 P5 C51 104.7(2) . . ?
C50 P5 C57 102.7(2) . . ?
C51 P5 Ni3 119.88(17) . . ?
C51 P5 C57 101.9(2) . . ?
C57 P5 Ni3 118.53(18) . . ?
C63 P6 Ni3 120.02(19) . . ?
C69 P6 Ni3 118.68(17) . . ?
C69 P6 C63 101.8(2) . . ?
C69 P6 C75 103.5(2) . . ?
C75 P6 Ni3 110.02(18) . . ?
C75 P6 C63 100.2(2) . . ?
C1S O1S C4S 105.4(7) . . ?
C2 C1 P1 121.0(5) . . ?
C6 C1 P1 121.1(4) . . ?
C6 C1 C2 117.7(5) . . ?
O1S C1S H1SA 111.5 . . ?
O1S C1S H1SB 111.5 . . ?
O1S C1S C2S 101.2(7) . . ?
H1SA C1S H1SB 109.3 . . ?
C2S C1S H1SA 111.5 . . ?
C2S C1S H1SB 111.5 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C1S C2S H2SA 110.1 . . ?
C1S C2S H2SB 110.1 . . ?
H2SA C2S H2SB 108.4 . . ?
C3S C2S C1S 108.2(7) . . ?
C3S C2S H2SA 110.1 . . ?
C3S C2S H2SB 110.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2S C3S H3SA 111.6 . . ?
C2S C3S H3SB 111.6 . . ?
C2S C3S C4S 100.9(7) . . ?
H3SA C3S H3SB 109.4 . . ?
C4S C3S H3SA 111.6 . . ?
C4S C3S H3SB 111.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
O1S C4S C3S 106.9(7) . . ?
O1S C4S H4SA 110.3 . . ?
O1S C4S H4SB 110.3 . . ?
C3S C4S H4SA 110.3 . . ?
C3S C4S H4SB 110.3 . . ?
H4SA C4S H4SB 108.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.7(6) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 P1 121.8(4) . . ?
C12 C7 P1 120.1(4) . . ?
C12 C7 C8 117.9(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P2 123.3(4) . . ?
C14 C13 C18 118.7(5) . . ?
C18 C13 P2 117.9(5) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(6) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(6) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.8(6) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 P2 118.9(4) . . ?
C20 C19 C24 118.0(5) . . ?
C24 C19 P2 123.1(4) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.1(5) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(6) . . ?
C23 C24 H24 119.7 . . ?
P2 C25 P3 108.1(2) . . ?
P2 C25 H25A 110.1 . . ?
P2 C25 H25B 110.1 . . ?
P3 C25 H25A 110.1 . . ?
P3 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C27 C26 P3 124.3(5) . . ?
C27 C26 C31 117.5(5) . . ?
C31 C26 P3 118.2(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(6) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(6) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(6) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 P3 119.0(4) . . ?
C33 C32 C37 118.6(5) . . ?
C37 C32 P3 122.4(4) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(6) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(6) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.3(6) . . ?
C36 C37 H37 119.9 . . ?
C39 C38 P4 120.4(4) . . ?
C39 C38 C43 118.1(5) . . ?
C43 C38 P4 121.3(4) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(6) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(5) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(6) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.5(5) . . ?
C42 C43 H43 119.8 . . ?
C45 C44 P4 121.4(4) . . ?
C45 C44 C49 118.6(5) . . ?
C49 C44 P4 120.0(4) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(6) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(5) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(6) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 120.5(5) . . ?
C44 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
P4 C50 H50A 110.5 . . ?
P4 C50 H50B 110.5 . . ?
P5 C50 P4 106.1(3) . . ?
P5 C50 H50A 110.5 . . ?
P5 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C52 C51 P5 118.9(4) . . ?
C52 C51 C56 117.9(5) . . ?
C56 C51 P5 122.9(4) . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(5) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(6) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.2(5) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(5) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
C58 C57 P5 121.5(4) . . ?
C62 C57 P5 120.0(4) . . ?
C62 C57 C58 118.5(5) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(6) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.1(5) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.4(5) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.5(6) . . ?
C62 C61 H61 120.2 . . ?
C57 C62 C61 121.0(5) . . ?
C57 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C64 C63 P6 121.0(4) . . ?
C64 C63 C68 118.4(5) . . ?
C68 C63 P6 120.6(4) . . ?
C63 C64 H64 119.0 . . ?
C63 C64 C65 121.9(5) . . ?
C65 C64 H64 119.0 . . ?
C64 C65 H65 120.3 . . ?
C66 C65 C64 119.4(6) . . ?
C66 C65 H65 120.3 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 119.9(5) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.2(5) . . ?
C68 C67 H67 119.9 . . ?
C63 C68 C67 120.0(5) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 P6 121.9(4) . . ?
C70 C69 C74 118.4(5) . . ?
C74 C69 P6 119.6(4) . . ?
C69 C70 H70 119.3 . . ?
C69 C70 C71 121.4(5) . . ?
C71 C70 H70 119.3 . . ?
C70 C71 H71 120.3 . . ?
C72 C71 C70 119.3(6) . . ?
C72 C71 H71 120.3 . . ?
C71 C72 H72 119.8 . . ?
C71 C72 C73 120.3(6) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.8(5) . . ?
C74 C73 H73 120.1 . . ?
C69 C74 H74 119.6 . . ?
C73 C74 C69 120.8(5) . . ?
C73 C74 H74 119.6 . . ?
P1 C75 H75A 110.3 . . ?
P1 C75 H75B 110.3 . . ?
P6 C75 P1 107.0(3) . . ?
P6 C75 H75A 110.3 . . ?
P6 C75 H75B 110.3 . . ?
H75A C75 H75B 108.6 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
Sn1 C77 H77A 108.9 . . ?
Sn1 C77 H77B 108.9 . . ?
C76 C77 Sn1 113.4(4) . . ?
C76 C77 H77A 108.9 . . ?
C76 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
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
Sn1 Br1 2.6901(8) . ?
Sn1 Ni1 2.7261(8) . ?
Sn1 Ni2 2.5716(7) . ?
Sn1 Ni3 2.7447(7) . ?
Sn1 C77 2.212(5) . ?
Ni1 H 1.71(3) . ?
Ni1 Ni2 2.4104(9) . ?
Ni1 Ni3 2.4020(9) . ?
Ni1 P1 2.1685(15) . ?
Ni1 P2 2.1718(14) . ?
Ni2 H 1.71(3) . ?
Ni2 Ni3 2.3858(9) . ?
Ni2 P3 2.1752(14) . ?
Ni2 P4 2.1699(14) . ?
Ni3 H 1.71(3) . ?
Ni3 P5 2.1751(15) . ?
Ni3 P6 2.1461(15) . ?
P1 C1 1.845(5) . ?
P1 C7 1.827(6) . ?
P1 C75 1.843(5) . ?
P2 C13 1.847(5) . ?
P2 C19 1.818(5) . ?
P2 C25 1.835(5) . ?
P3 C25 1.841(5) . ?
P3 C26 1.830(6) . ?
P3 C32 1.838(5) . ?
P4 C38 1.833(5) . ?
P4 C44 1.843(5) . ?
P4 C50 1.842(5) . ?
P5 C50 1.826(5) . ?
P5 C51 1.833(5) . ?
P5 C57 1.837(5) . ?
P6 C63 1.841(5) . ?
P6 C69 1.831(6) . ?
P6 C75 1.834(5) . ?
O1S C1S 1.409(9) . ?
O1S C4S 1.428(10) . ?
C1 C2 1.389(7) . ?
C1 C6 1.381(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.537(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.491(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.505(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(8) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5 H5 0.9500 . ?
C5 C6 1.385(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(7) . ?
C7 C12 1.400(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(8) . ?
C13 C18 1.381(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(8) . ?
C19 C24 1.398(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(8) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.387(8) . ?
C26 C31 1.396(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(8) . ?
C32 C37 1.389(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.365(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(7) . ?
C38 C43 1.399(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(7) . ?
C44 C49 1.390(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.356(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(7) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.385(8) . ?
C51 C56 1.399(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.404(7) . ?
C57 C62 1.374(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.364(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.385(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(8) . ?
C63 C68 1.384(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.372(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.404(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.386(7) . ?
C69 C74 1.402(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.394(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.391(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(8) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C77 1.533(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 C1 C2 98.8(5) . . . . ?
Ni1 P1 C1 C6 -75.5(5) . . . . ?
Ni1 P1 C7 C8 169.4(3) . . . . ?
Ni1 P1 C7 C12 -6.1(5) . . . . ?
Ni1 P1 C75 P6 -29.6(3) . . . . ?
Ni1 P2 C13 C14 -115.5(4) . . . . ?
Ni1 P2 C13 C18 61.1(5) . . . . ?
Ni1 P2 C19 C20 17.5(5) . . . . ?
Ni1 P2 C19 C24 -160.5(4) . . . . ?
Ni1 P2 C25 P3 49.3(3) . . . . ?
Ni2 P3 C25 P2 -26.9(3) . . . . ?
Ni2 P3 C26 C27 -121.3(4) . . . . ?
Ni2 P3 C26 C31 56.5(5) . . . . ?
Ni2 P3 C32 C33 10.2(5) . . . . ?
Ni2 P3 C32 C37 -168.3(4) . . . . ?
Ni2 P4 C38 C39 -87.9(4) . . . . ?
Ni2 P4 C38 C43 86.9(4) . . . . ?
Ni2 P4 C44 C45 -175.1(4) . . . . ?
Ni2 P4 C44 C49 4.5(5) . . . . ?
Ni2 P4 C50 P5 52.7(3) . . . . ?
Ni3 P5 C50 P4 -32.9(3) . . . . ?
Ni3 P5 C51 C52 -60.4(5) . . . . ?
Ni3 P5 C51 C56 112.8(4) . . . . ?
Ni3 P5 C57 C58 167.8(4) . . . . ?
Ni3 P5 C57 C62 -11.5(5) . . . . ?
Ni3 P6 C63 C64 83.5(5) . . . . ?
Ni3 P6 C63 C68 -93.4(5) . . . . ?
Ni3 P6 C69 C70 -173.7(3) . . . . ?
Ni3 P6 C69 C74 4.3(5) . . . . ?
Ni3 P6 C75 P1 52.1(3) . . . . ?
P1 C1 C2 C3 -176.3(5) . . . . ?
P1 C1 C6 C5 177.5(5) . . . . ?
P1 C7 C8 C9 -175.2(4) . . . . ?
P1 C7 C12 C11 176.2(4) . . . . ?
P2 C13 C14 C15 177.4(5) . . . . ?
P2 C13 C18 C17 -176.9(5) . . . . ?
P2 C19 C20 C21 -177.5(5) . . . . ?
P2 C19 C24 C23 176.7(4) . . . . ?
P3 C26 C27 C28 178.4(5) . . . . ?
P3 C26 C31 C30 -179.4(5) . . . . ?
P3 C32 C33 C34 -178.3(5) . . . . ?
P3 C32 C37 C36 179.3(5) . . . . ?
P4 C38 C39 C40 174.4(4) . . . . ?
P4 C38 C43 C42 -175.5(4) . . . . ?
P4 C44 C45 C46 179.3(4) . . . . ?
P4 C44 C49 C48 179.9(4) . . . . ?
P5 C51 C52 C53 173.9(4) . . . . ?
P5 C51 C56 C55 -173.4(4) . . . . ?
P5 C57 C58 C59 178.4(4) . . . . ?
P5 C57 C62 C61 -177.3(4) . . . . ?
P6 C63 C64 C65 -178.8(5) . . . . ?
P6 C63 C68 C67 178.2(4) . . . . ?
P6 C69 C70 C71 177.6(4) . . . . ?
P6 C69 C74 C73 -177.2(4) . . . . ?
O1S C1S C2S C3S 25.0(8) . . . . ?
C1 P1 C7 C8 -52.5(5) . . . . ?
C1 P1 C7 C12 132.0(4) . . . . ?
C1 P1 C75 P6 -158.9(3) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C1S O1S C4S C3S 41.8(9) . . . . ?
C1S C2S C3S C4S -1.1(9) . . . . ?
C2 C1 C6 C5 3.0(9) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C2S C3S C4S O1S -23.4(9) . . . . ?
C3 C4 C5 C6 1.1(10) . . . . ?
C4 C5 C6 C1 -2.7(10) . . . . ?
C4S O1S C1S C2S -39.9(8) . . . . ?
C6 C1 C2 C3 -1.8(9) . . . . ?
C7 P1 C1 C2 -37.2(5) . . . . ?
C7 P1 C1 C6 148.5(5) . . . . ?
C7 P1 C75 P6 95.6(3) . . . . ?
C7 C8 C9 C10 -1.1(8) . . . . ?
C8 C7 C12 C11 0.5(7) . . . . ?
C8 C9 C10 C11 0.8(9) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C10 C11 C12 C7 -0.8(8) . . . . ?
C12 C7 C8 C9 0.5(8) . . . . ?
C13 P2 C19 C20 -118.2(4) . . . . ?
C13 P2 C19 C24 63.7(5) . . . . ?
C13 P2 C25 P3 178.8(3) . . . . ?
C13 C14 C15 C16 -0.6(10) . . . . ?
C14 C13 C18 C17 -0.1(9) . . . . ?
C14 C15 C16 C17 -0.4(10) . . . . ?
C15 C16 C17 C18 1.1(10) . . . . ?
C16 C17 C18 C13 -0.9(10) . . . . ?
C18 C13 C14 C15 0.8(9) . . . . ?
C19 P2 C13 C14 17.3(5) . . . . ?
C19 P2 C13 C18 -166.1(5) . . . . ?
C19 P2 C25 P3 -75.9(3) . . . . ?
C19 C20 C21 C22 1.5(9) . . . . ?
C20 C19 C24 C23 -1.4(8) . . . . ?
C20 C21 C22 C23 -2.9(10) . . . . ?
C21 C22 C23 C24 2.2(10) . . . . ?
C22 C23 C24 C19 0.0(9) . . . . ?
C24 C19 C20 C21 0.7(8) . . . . ?
C25 P2 C13 C14 123.5(5) . . . . ?
C25 P2 C13 C18 -59.8(5) . . . . ?
C25 P2 C19 C20 137.8(4) . . . . ?
C25 P2 C19 C24 -40.2(5) . . . . ?
C25 P3 C26 C27 2.6(5) . . . . ?
C25 P3 C26 C31 -179.7(5) . . . . ?
C25 P3 C32 C33 -109.3(5) . . . . ?
C25 P3 C32 C37 72.1(5) . . . . ?
C26 P3 C25 P2 -159.8(3) . . . . ?
C26 P3 C32 C33 145.8(5) . . . . ?
C26 P3 C32 C37 -32.7(5) . . . . ?
C26 C27 C28 C29 0.0(10) . . . . ?
C27 C26 C31 C30 -1.6(9) . . . . ?
C27 C28 C29 C30 0.2(11) . . . . ?
C28 C29 C30 C31 -1.1(11) . . . . ?
C29 C30 C31 C26 1.8(10) . . . . ?
C31 C26 C27 C28 0.6(9) . . . . ?
C32 P3 C25 P2 97.6(3) . . . . ?
C32 P3 C26 C27 107.5(5) . . . . ?
C32 P3 C26 C31 -74.8(5) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C33 C32 C37 C36 0.7(9) . . . . ?
C33 C34 C35 C36 -0.4(10) . . . . ?
C34 C35 C36 C37 1.5(10) . . . . ?
C35 C36 C37 C32 -1.7(10) . . . . ?
C37 C32 C33 C34 0.4(9) . . . . ?
C38 P4 C44 C45 50.7(5) . . . . ?
C38 P4 C44 C49 -129.7(4) . . . . ?
C38 P4 C50 P5 -176.1(3) . . . . ?
C38 C39 C40 C41 0.5(8) . . . . ?
C39 C38 C43 C42 -0.6(8) . . . . ?
C39 C40 C41 C42 0.9(9) . . . . ?
C40 C41 C42 C43 -2.1(9) . . . . ?
C41 C42 C43 C38 2.0(8) . . . . ?
C43 C38 C39 C40 -0.6(8) . . . . ?
C44 P4 C38 C39 42.3(5) . . . . ?
C44 P4 C38 C43 -142.9(4) . . . . ?
C44 P4 C50 P5 -72.3(3) . . . . ?
C44 C45 C46 C47 0.6(9) . . . . ?
C45 C44 C49 C48 -0.5(7) . . . . ?
C45 C46 C47 C48 -0.1(9) . . . . ?
C46 C47 C48 C49 -0.6(8) . . . . ?
C47 C48 C49 C44 1.0(8) . . . . ?
C49 C44 C45 C46 -0.3(8) . . . . ?
C50 P4 C38 C39 147.5(4) . . . . ?
C50 P4 C38 C43 -37.7(5) . . . . ?
C50 P4 C44 C45 -52.3(5) . . . . ?
C50 P4 C44 C49 127.3(4) . . . . ?
C50 P5 C51 C52 59.7(5) . . . . ?
C50 P5 C51 C56 -127.1(5) . . . . ?
C50 P5 C57 C58 50.1(5) . . . . ?
C50 P5 C57 C62 -129.3(4) . . . . ?
C51 P5 C50 P4 -161.2(2) . . . . ?
C51 P5 C57 C58 -58.2(5) . . . . ?
C51 P5 C57 C62 122.4(4) . . . . ?
C51 C52 C53 C54 -0.5(9) . . . . ?
C52 C51 C56 C55 -0.1(8) . . . . ?
C52 C53 C54 C55 0.5(9) . . . . ?
C53 C54 C55 C56 -0.3(9) . . . . ?
C54 C55 C56 C51 0.1(9) . . . . ?
C56 C51 C52 C53 0.3(8) . . . . ?
C57 P5 C50 P4 92.7(3) . . . . ?
C57 P5 C51 C52 166.4(4) . . . . ?
C57 P5 C51 C56 -20.4(5) . . . . ?
C57 C58 C59 C60 -0.5(9) . . . . ?
C58 C57 C62 C61 3.3(8) . . . . ?
C58 C59 C60 C61 2.3(9) . . . . ?
C59 C60 C61 C62 -1.3(9) . . . . ?
C60 C61 C62 C57 -1.6(8) . . . . ?
C62 C57 C58 C59 -2.2(8) . . . . ?
C63 P6 C69 C70 52.2(5) . . . . ?
C63 P6 C69 C74 -129.9(4) . . . . ?
C63 P6 C75 P1 179.5(3) . . . . ?
C63 C64 C65 C66 1.0(9) . . . . ?
C64 C63 C68 C67 1.2(8) . . . . ?
C64 C65 C66 C67 0.6(10) . . . . ?
C65 C66 C67 C68 -1.3(10) . . . . ?
C66 C67 C68 C63 0.3(9) . . . . ?
C68 C63 C64 C65 -1.9(9) . . . . ?
C69 P6 C63 C64 -143.2(5) . . . . ?
C69 P6 C63 C68 39.9(5) . . . . ?
C69 P6 C75 P1 -75.7(3) . . . . ?
C69 C70 C71 C72 -0.1(8) . . . . ?
C70 C69 C74 C73 0.8(7) . . . . ?
C70 C71 C72 C73 0.2(8) . . . . ?
C71 C72 C73 C74 0.2(8) . . . . ?
C72 C73 C74 C69 -0.7(8) . . . . ?
C74 C69 C70 C71 -0.4(8) . . . . ?
C75 P1 C1 C2 -141.4(5) . . . . ?
C75 P1 C1 C6 44.3(5) . . . . ?
C75 P1 C7 C8 51.4(4) . . . . ?
C75 P1 C7 C12 -124.2(4) . . . . ?
C75 P6 C63 C64 -36.9(5) . . . . ?
C75 P6 C63 C68 146.2(5) . . . . ?
C75 P6 C69 C70 -51.5(5) . . . . ?
C75 P6 C69 C74 126.5(4) . . . . ?
