#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:52:14 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706992.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_7706992
loop_
_publ_author_name
'Woodhouse, Sidney S.'
'Dais, Tyson N.'
'Payne, Emily H.'
'Singh, Mukesh K.'
'Brechin, Euan K.'
'Plieger, Paul G.'
_publ_section_title
;
 The structural manipulation of a series of Ni₄ defective
 dicubanes: Synthesis, X-ray Structures, Magnetic and Computational
 analyses.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5318
_journal_page_last               5326
_journal_paper_doi               10.1039/d0dt04286b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C40 H66 Cl2 N4 Ni4 O14, 2(C H4 O)'
_chemical_formula_sum            'C42 H74 Cl2 N4 Ni4 O16'
_chemical_formula_weight         1196.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-11-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.740(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9472(8)
_cell_length_b                   24.8080(6)
_cell_length_c                   10.1468(3)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      1.8
_cell_volume                     2593.7(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28828
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_min         3.563
_diffrn_source_current           20.0
_diffrn_source_power             0.8
_diffrn_source_target            Mo
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   EMPIRICAL
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0655
_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)+(0.0652P)²+13.6462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3856
_reflns_number_total             4884
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04286b2.cif
_cod_data_source_block           ssw420_p21c
_cod_depositor_comments
'Adding full bibliography for 7706989--7706992.cif.'
_cod_original_cell_volume        2593.7(2)
_cod_database_code               7706992
_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   0.571
_shelx_estimated_absorpt_t_min   0.557
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C51(H51)
3.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C53(H53A,H53B)
3.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C34(H34), C38(H38)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C60(H60A,H60B,H60C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C73(H73A,H73B,H73C), C77(H77A,H77B,H77C), C80(H80A,
 H80B,H80C), C1(H1A,H1B,H1C)
3.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Ni1 Ni 0.55392(9) 0.44463(3) 0.47101(10) 0.0217(3) Uani 1 1 d . . . . .
Ni2 Ni 0.39527(9) 0.43671(3) 0.65495(10) 0.0230(3) Uani 1 1 d . . . . .
Cl1 Cl 0.54074(12) 0.47349(5) 0.23818(13) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.5808(3) 0.42462(14) 0.6708(4) 0.0237(8) Uani 1 1 d . . . . .
O7 O 0.3387(4) 0.36803(14) 0.5438(4) 0.0276(9) Uani 1 1 d . . . . .
O2 O 0.3810(3) 0.47798(13) 0.4744(4) 0.0247(8) Uani 1 1 d . . . . .
O3 O 0.2040(4) 0.44643(15) 0.6698(4) 0.0287(9) Uani 1 1 d . . . . .
O6 O 0.4650(4) 0.37066(13) 0.4098(4) 0.0252(8) Uani 1 1 d . . . . .
O5 O 0.7801(4) 0.40887(16) 0.3842(4) 0.0293(9) Uani 1 1 d . . . . .
H5 H 0.733296 0.428230 0.318586 0.044 Uiso 1 1 calc R U . . .
O4 O 0.1019(4) 0.44823(16) 0.8397(5) 0.0343(10) Uani 1 1 d . . . . .
O8 O 0.5379(5) 0.31133(18) 0.2090(5) 0.0415(11) Uani 1 1 d . . . . .
H8 H 0.522725 0.335383 0.259694 0.062 Uiso 1 1 calc R U . . .
N1 N 0.7303(4) 0.40923(17) 0.4955(5) 0.0250(10) Uani 1 1 d . . . . .
N2 N 0.4241(4) 0.39788(17) 0.8463(5) 0.0273(10) Uani 1 1 d . . . . .
C3 C 0.6723(5) 0.39632(19) 0.7629(6) 0.0228(11) Uani 1 1 d . . . . .
C9 C 0.7807(5) 0.3756(2) 0.7346(6) 0.0267(12) Uani 1 1 d . . . . .
C11 C 0.8774(5) 0.3407(2) 0.9744(6) 0.0275(12) Uani 1 1 d . . . . .
C21 C 0.6657(5) 0.3861(2) 0.8995(6) 0.0252(12) Uani 1 1 d . . . . .
C24 C 0.3689(6) 0.2872(2) 0.4370(6) 0.0289(12) Uani 1 1 d . . . . .
H24A H 0.431975 0.266681 0.512052 0.043 Uiso 1 1 calc R U . . .
H24B H 0.379077 0.278225 0.347199 0.043 Uiso 1 1 calc R U . . .
H24C H 0.280839 0.278045 0.433561 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4056(6) 0.3387(2) 0.8382(6) 0.0274(12) Uani 1 1 d . . . . .
H26A H 0.318782 0.330266 0.772943 0.041 Uiso 1 1 calc R U . . .
H26B H 0.414493 0.324623 0.931263 0.041 Uiso 1 1 calc R U . . .
H26C H 0.471137 0.322120 0.805176 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8810(5) 0.3491(2) 0.8394(6) 0.0288(12) Uani 1 1 d . . . . .
H29 H 0.953868 0.336478 0.817748 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8026(5) 0.3826(2) 0.6012(6) 0.0257(12) Uani 1 1 d . . . . .
H34 H 0.877346 0.365765 0.592030 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3921(5) 0.3471(2) 0.4652(6) 0.0264(12) Uani 1 1 d . . . . .
C38 C 0.7662(5) 0.3587(2) 0.9974(7) 0.0303(13) Uani 1 1 d . . . . .
H38 H 0.758466 0.351810 1.086368 0.036 Uiso 1 1 calc R U . . .
C45 C 0.9904(6) 0.3137(2) 1.0878(6) 0.0316(13) Uani 1 1 d . . . . .
C47 C 0.5586(5) 0.4092(2) 0.9433(6) 0.0249(11) Uani 1 1 d . . . . .
H47A H 0.567145 0.394778 1.036985 0.030 Uiso 1 1 calc R U . . .
H47B H 0.570391 0.448763 0.952573 0.030 Uiso 1 1 calc R U . . .
C51 C 0.1956(6) 0.4225(2) 0.7973(6) 0.0293(12) Uani 1 1 d . . . . .
H51 H 0.168681 0.384006 0.776724 0.035 Uiso 1 1 calc R U . . .
C53 C 0.3309(5) 0.4230(2) 0.9040(6) 0.0271(12) Uani 1 1 d . . . . .
H53A H 0.357481 0.460658 0.931538 0.033 Uiso 1 1 calc R U . . .
H53B H 0.331302 0.403141 0.988799 0.033 Uiso 1 1 calc R U . . .
C60 C 0.2725(5) 0.4720(2) 0.3481(6) 0.0303(13) Uani 1 1 d . . . . .
H60A H 0.299849 0.479444 0.267408 0.045 Uiso 1 1 calc R U . . .
H60B H 0.204089 0.497420 0.348649 0.045 Uiso 1 1 calc R U . . .
H60C H 0.239161 0.435091 0.341823 0.045 Uiso 1 1 calc R U . . .
C67 C 1.0124(8) 0.3414(4) 1.2296(9) 0.066(2) Uani 1 1 d . U . . .
H67A H 1.026725 0.380076 1.221069 0.098 Uiso 1 1 calc R U . . .
H67B H 1.088563 0.325658 1.300439 0.098 Uiso 1 1 calc R U . . .
H67C H 0.935865 0.336208 1.257663 0.098 Uiso 1 1 calc R U . . .
C69 C 0.0889(6) 0.4364(3) 0.5530(7) 0.0382(15) Uani 1 1 d . . . . .
H69A H 0.090120 0.458419 0.473233 0.057 Uiso 1 1 calc R U . . .
H69B H 0.012547 0.445780 0.578063 0.057 Uiso 1 1 calc R U . . .
H69C H 0.085048 0.398183 0.527592 0.057 Uiso 1 1 calc R U . . .
C73 C 0.6465(7) 0.2804(3) 0.2894(8) 0.0433(16) Uani 1 1 d . . . . .
H73A H 0.663832 0.252149 0.230505 0.065 Uiso 1 1 calc R U . . .
H73B H 0.628062 0.263764 0.368299 0.065 Uiso 1 1 calc R U . . .
H73C H 0.722623 0.303846 0.324971 0.065 Uiso 1 1 calc R U . . .
C77 C 0.9571(9) 0.2552(3) 1.1014(10) 0.082(3) Uani 1 1 d . U . . .
H77A H 0.874213 0.253079 1.118174 0.123 Uiso 1 1 calc R U . . .
H77B H 1.025504 0.238752 1.180001 0.123 Uiso 1 1 calc R U . . .
H77C H 0.950199 0.236022 1.014783 0.123 Uiso 1 1 calc R U . . .
C80 C 0.1289(7) 0.5031(2) 0.8839(7) 0.0393(15) Uani 1 1 d . . . . .
H80A H 0.159097 0.522623 0.816672 0.059 Uiso 1 1 calc R U . . .
H80B H 0.196359 0.504153 0.976551 0.059 Uiso 1 1 calc R U . . .
H80C H 0.049791 0.520195 0.888730 0.059 Uiso 1 1 calc R U . . .
C1 C 1.1163(8) 0.3175(5) 1.0586(10) 0.087(3) Uani 1 1 d . U . . .
H1A H 1.106725 0.299615 0.969551 0.131 Uiso 1 1 calc R U . . .
H1B H 1.185390 0.299892 1.134206 0.131 Uiso 1 1 calc R U . . .
H1C H 1.138568 0.355511 1.052940 0.131 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 Cl1 174.56(12) . . ?
O1 Ni1 O2 84.56(15) . . ?
O1 Ni1 O2 92.27(15) . 3_666 ?
O1 Ni1 O6 88.70(15) . . ?
O1 Ni1 N1 87.78(17) . . ?
O2 Ni1 Cl1 98.27(11) . . ?
O2 Ni1 Cl1 83.57(12) 3_666 . ?
O2 Ni1 O2 81.88(15) 3_666 . ?
O2 Ni1 O6 172.79(15) 3_666 . ?
O2 Ni1 N1 98.05(16) 3_666 . ?
O6 Ni1 Cl1 95.86(11) . . ?
O6 Ni1 O2 91.11(14) . . ?
N1 Ni1 Cl1 89.32(14) . . ?
N1 Ni1 O2 172.34(17) . . ?
N1 Ni1 O6 89.12(16) . . ?
O1 Ni2 Cl1 88.30(11) . 3_666 ?
O1 Ni2 O7 91.70(15) . . ?
O1 Ni2 O2 85.20(15) . . ?
O1 Ni2 O3 171.61(16) . . ?
O1 Ni2 N2 91.46(17) . . ?
O7 Ni2 Cl1 172.68(12) . 3_666 ?
O7 Ni2 O2 90.33(15) . . ?
O7 Ni2 O3 90.67(15) . . ?
O7 Ni2 N2 92.96(17) . . ?
O2 Ni2 Cl1 82.37(11) . 3_666 ?
O2 Ni2 O3 102.84(15) . . ?
O2 Ni2 N2 175.38(17) . . ?
O3 Ni2 Cl1 90.37(11) . 3_666 ?
N2 Ni2 Cl1 94.36(13) . 3_666 ?
N2 Ni2 O3 80.38(17) . . ?
Ni1 Cl1 Ni2 85.64(5) . 3_666 ?
Ni2 O1 Ni1 94.76(15) . . ?
C3 O1 Ni1 131.6(3) . . ?
C3 O1 Ni2 130.0(3) . . ?
C36 O7 Ni2 125.8(3) . . ?
Ni1 O2 Ni1 98.12(15) 3_666 . ?
Ni1 O2 Ni2 108.02(18) 3_666 . ?
Ni2 O2 Ni1 91.20(14) . . ?
C60 O2 Ni1 116.4(3) . 3_666 ?
C60 O2 Ni1 115.4(3) . . ?
C60 O2 Ni2 122.4(3) . . ?
C51 O3 Ni2 111.7(3) . . ?
C69 O3 Ni2 121.7(4) . . ?
C69 O3 C51 111.3(4) . . ?
C36 O6 Ni1 125.4(3) . . ?
N1 O5 H5 109.5 . . ?
C51 O4 C80 115.9(4) . . ?
C73 O8 H8 109.5 . . ?
O5 N1 Ni1 120.5(3) . . ?
C34 N1 Ni1 127.6(4) . . ?
C34 N1 O5 111.7(4) . . ?
C26 N2 Ni2 115.4(4) . . ?
C26 N2 C47 108.0(4) . . ?
C47 N2 Ni2 109.3(3) . . ?
C53 N2 Ni2 105.4(3) . . ?
C53 N2 C26 109.9(4) . . ?
C53 N2 C47 108.6(4) . . ?
O1 C3 C9 122.7(5) . . ?
O1 C3 C21 120.3(5) . . ?
C9 C3 C21 116.9(5) . . ?
C3 C9 C34 123.9(5) . . ?
C29 C9 C3 120.8(5) . . ?
C29 C9 C34 115.2(5) . . ?
C29 C11 C45 121.3(5) . . ?
C38 C11 C29 115.6(5) . . ?
C38 C11 C45 123.1(5) . . ?
C3 C21 C47 121.2(5) . . ?
C38 C21 C3 119.5(5) . . ?
C38 C21 C47 119.0(5) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C24 H24A 109.5 . . ?
C36 C24 H24B 109.5 . . ?
C36 C24 H24C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C29 H29 118.7 . . ?
C11 C29 C9 122.5(5) . . ?
C11 C29 H29 118.7 . . ?
N1 C34 C9 126.0(5) . . ?
N1 C34 H34 117.0 . . ?
C9 C34 H34 117.0 . . ?
O7 C36 O6 126.4(5) . . ?
O7 C36 C24 116.2(5) . . ?
O6 C36 C24 117.3(5) . . ?
C11 C38 H38 117.8 . . ?
C21 C38 C11 124.5(6) . . ?
C21 C38 H38 117.8 . . ?
C11 C45 C67 109.9(5) . . ?
C77 C45 C11 109.3(5) . . ?
C77 C45 C67 108.0(7) . . ?
C1 C45 C11 112.6(5) . . ?
C1 C45 C67 107.0(7) . . ?
C1 C45 C77 109.9(7) . . ?
N2 C47 C21 115.3(4) . . ?
N2 C47 H47A 108.4 . . ?
N2 C47 H47B 108.4 . . ?
C21 C47 H47A 108.4 . . ?
C21 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
O3 C51 H51 107.8 . . ?
O3 C51 C53 107.0(4) . . ?
O4 C51 O3 111.2(4) . . ?
O4 C51 H51 107.8 . . ?
O4 C51 C53 114.9(5) . . ?
C53 C51 H51 107.8 . . ?
N2 C53 C51 110.7(5) . . ?
N2 C53 H53A 109.5 . . ?
N2 C53 H53B 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
O2 C60 H60A 109.5 . . ?
O2 C60 H60B 109.5 . . ?
O2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C45 C67 H67A 109.5 . . ?
C45 C67 H67B 109.5 . . ?
C45 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O3 C69 H69A 109.5 . . ?
O3 C69 H69B 109.5 . . ?
O3 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O8 C73 H73A 109.5 . . ?
O8 C73 H73B 109.5 . . ?
O8 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C45 C77 H77A 109.5 . . ?
C45 C77 H77B 109.5 . . ?
C45 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O4 C80 H80A 109.5 . . ?
O4 C80 H80B 109.5 . . ?
O4 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C45 C1 H1A 109.5 . . ?
C45 C1 H1B 109.5 . . ?
C45 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 Cl1 2.4258(15) . ?
Ni1 O1 2.010(4) . ?
Ni1 O2 2.077(4) . ?
Ni1 O2 2.057(3) 3_666 ?
Ni1 O6 2.072(3) . ?
Ni1 N1 2.058(5) . ?
Ni2 Cl1 2.4732(14) 3_666 ?
Ni2 O1 2.005(4) . ?
Ni2 O7 2.022(4) . ?
Ni2 O2 2.058(4) . ?
Ni2 O3 2.163(4) . ?
Ni2 N2 2.094(5) . ?
O1 C3 1.318(6) . ?
O7 C36 1.250(7) . ?
O2 C60 1.431(7) . ?
O3 C51 1.455(7) . ?
O3 C69 1.431(7) . ?
O6 C36 1.264(7) . ?
O5 H5 0.8400 . ?
O5 N1 1.410(6) . ?
O4 C51 1.394(7) . ?
O4 C80 1.433(7) . ?
O8 H8 0.8400 . ?
O8 C73 1.419(8) . ?
N1 C34 1.281(7) . ?
N2 C26 1.480(6) . ?
N2 C47 1.496(7) . ?
N2 C53 1.475(7) . ?
C3 C9 1.409(8) . ?
C3 C21 1.435(8) . ?
C9 C29 1.407(8) . ?
C9 C34 1.463(8) . ?
C11 C29 1.399(8) . ?
C11 C38 1.389(8) . ?
C11 C45 1.530(8) . ?
C21 C38 1.386(8) . ?
C21 C47 1.500(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C36 1.519(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29 0.9500 . ?
C34 H34 0.9500 . ?
C38 H38 0.9500 . ?
C45 C67 1.538(10) . ?
C45 C77 1.514(9) . ?
C45 C1 1.508(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C51 H51 1.0000 . ?
C51 C53 1.511(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
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 O1 C3 C9 3.5(7) . . . . ?
Ni1 O1 C3 C21 -177.6(3) . . . . ?
Ni1 O6 C36 O7 16.3(8) . . . . ?
Ni1 O6 C36 C24 -162.1(4) . . . . ?
Ni1 N1 C34 C9 -6.1(8) . . . . ?
Ni2 O1 C3 C9 156.5(4) . . . . ?
Ni2 O1 C3 C21 -24.6(7) . . . . ?
Ni2 O7 C36 O6 -21.0(8) . . . . ?
Ni2 O7 C36 C24 157.4(4) . . . . ?
Ni2 O3 C51 O4 152.7(4) . . . . ?
Ni2 O3 C51 C53 26.5(5) . . . . ?
Ni2 N2 C47 C21 -65.6(5) . . . . ?
Ni2 N2 C53 C51 51.7(5) . . . . ?
O1 C3 C9 C29 175.1(5) . . . . ?
O1 C3 C9 C34 -0.7(8) . . . . ?
O1 C3 C21 C38 -176.6(5) . . . . ?
O1 C3 C21 C47 -2.7(7) . . . . ?
O3 C51 C53 N2 -52.5(5) . . . . ?
O5 N1 C34 C9 178.9(5) . . . . ?
O4 C51 C53 N2 -176.5(4) . . . . ?
C3 C9 C29 C11 1.7(8) . . . . ?
C3 C9 C34 N1 2.3(9) . . . . ?
C3 C21 C38 C11 1.4(8) . . . . ?
C3 C21 C47 N2 53.1(6) . . . . ?
C9 C3 C21 C38 2.3(7) . . . . ?
C9 C3 C21 C47 176.3(5) . . . . ?
C21 C3 C9 C29 -3.8(7) . . . . ?
C21 C3 C9 C34 -179.7(5) . . . . ?
C26 N2 C47 C21 60.7(6) . . . . ?
C26 N2 C53 C51 -73.4(6) . . . . ?
C29 C9 C34 N1 -173.8(5) . . . . ?
C29 C11 C38 C21 -3.5(8) . . . . ?
C29 C11 C45 C67 141.1(6) . . . . ?
C29 C11 C45 C77 -100.5(8) . . . . ?
C29 C11 C45 C1 21.9(9) . . . . ?
C34 C9 C29 C11 177.9(5) . . . . ?
C38 C11 C29 C9 1.9(8) . . . . ?
C38 C11 C45 C67 -38.4(8) . . . . ?
C38 C11 C45 C77 80.0(8) . . . . ?
C38 C11 C45 C1 -157.6(7) . . . . ?
C38 C21 C47 N2 -133.0(5) . . . . ?
C45 C11 C29 C9 -177.6(5) . . . . ?
C45 C11 C38 C21 176.0(5) . . . . ?
C47 N2 C53 C51 168.7(4) . . . . ?
C47 C21 C38 C11 -172.7(5) . . . . ?
C53 N2 C47 C21 179.9(4) . . . . ?
C69 O3 C51 O4 -67.7(6) . . . . ?
C69 O3 C51 C53 166.2(4) . . . . ?
C80 O4 C51 O3 -66.4(6) . . . . ?
C80 O4 C51 C53 55.3(7) . . . . ?
