#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:33:10 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708109.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_7708109
loop_
_publ_author_name
'Matos, Catiúcia R M O'
'Sanii, Rana'
'Wang, Shi-Qiang'
'Ronconi, Célia M'
'Zaworotko, Michael J.'
_publ_section_title
;
 Reversible single-crystal to single-crystal phase transformation between
 a new Werner clathrate and its apohost.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12923
_journal_page_last               12930
_journal_paper_doi               10.1039/d1dt01839f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C70 H40 N10 Ni O8 S2, 2(C8 H10)'
_chemical_formula_sum            'C86 H60 N10 Ni O8 S2'
_chemical_formula_weight         1484.27
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-08 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                111.8710(10)
_cell_angle_beta                 97.2150(10)
_cell_angle_gamma                93.7460(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8308(3)
_cell_length_b                   13.9574(5)
_cell_length_c                   15.7081(5)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.17
_cell_measurement_theta_min      3.07
_cell_volume                     1769.26(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      149.98
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31393
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.175
_diffrn_reflns_theta_min         3.072
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       needle
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0509P)²+0.8111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6344
_reflns_number_total             6877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01839f2.cif
_cod_data_source_block           SAMM-5-Ni-NCSOX
_cod_depositor_comments
'Adding full bibliography for 7708105--7708117.cif.'
_cod_database_code               7708109
_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   0.915
_shelx_estimated_absorpt_t_min   0.773
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00L(H00L), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G)
2.b Idealised Me refined as rotating group:
 C01H(H01a,H01c,H01h), C01I(H01i,H01j,H01k)
;
_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
Ni01 Ni 0.000000 0.500000 0.500000 0.01484(10) Uani 1 2 d S T P . .
S002 S -0.00533(5) 0.66361(4) 0.28502(3) 0.03969(13) Uani 1 1 d . . . . .
O003 O -0.16484(12) 0.71963(9) 0.82904(7) 0.0289(2) Uani 1 1 d . . . . .
O004 O 0.35486(13) 0.73443(8) 0.83538(7) 0.0282(2) Uani 1 1 d . . . . .
O005 O 0.19250(14) 0.96165(9) 0.81612(8) 0.0333(3) Uani 1 1 d . . . . .
O006 O 0.62526(14) 0.46539(9) 0.70890(7) 0.0320(3) Uani 1 1 d . . . . .
N007 N -0.04984(12) 0.65441(9) 0.57744(8) 0.0182(2) Uani 1 1 d . . . . .
N008 N 0.02531(13) 0.54186(9) 0.39062(8) 0.0188(2) Uani 1 1 d . . . . .
N009 N 0.49656(12) 0.60266(9) 0.77436(8) 0.0180(2) Uani 1 1 d . . . . .
N00A N 0.01949(13) 0.83677(9) 0.82190(8) 0.0178(2) Uani 1 1 d . . . . .
N00B N 0.24058(12) 0.55287(9) 0.55522(8) 0.0173(2) Uani 1 1 d . . . . .
C00C C -0.00713(15) 0.69728(11) 0.67006(9) 0.0185(3) Uani 1 1 d . . . . .
H00C H 0.038686 0.656528 0.700622 0.022 Uiso 1 1 calc R . . . .
C00D C 0.59609(14) 0.60390(10) 0.95153(9) 0.0185(3) Uani 1 1 d . . . . .
C00E C 0.50181(15) 0.67870(11) 0.94215(10) 0.0193(3) Uani 1 1 d . . . . .
C00F C 0.19138(16) 0.92184(11) 1.10791(10) 0.0215(3) Uani 1 1 d . . . . .
C00G C 0.29896(15) 0.55733(10) 0.63996(9) 0.0181(3) Uani 1 1 d . . . . .
H00G H 0.235638 0.529095 0.671627 0.022 Uiso 1 1 calc R . . . .
C00H C 0.13011(15) 0.89623(10) 1.01285(9) 0.0178(3) Uani 1 1 d . . . . .
C00I C 0.64185(15) 0.52852(11) 0.87309(10) 0.0198(3) Uani 1 1 d . . . . .
C00J C 0.19394(15) 0.95055(10) 0.96337(10) 0.0195(3) Uani 1 1 d . . . . .
C00K C -0.05501(15) 0.78535(11) 0.86963(9) 0.0194(3) Uani 1 1 d . . . . .
C00L C -0.09130(17) 0.85986(11) 0.67968(10) 0.0236(3) Uani 1 1 d . . . . .
H00L H -0.104116 0.930076 0.714418 0.028 Uiso 1 1 calc R . . . .
C00M C 0.13946(16) 0.92004(11) 0.86296(10) 0.0206(3) Uani 1 1 d . . . . .
C00N C 0.44375(15) 0.67651(10) 0.84912(10) 0.0194(3) Uani 1 1 d . . . . .
C00O C 0.00818(15) 0.81498(11) 0.96876(9) 0.0192(3) Uani 1 1 d . . . . .
C00P C -0.02733(15) 0.79872(11) 0.72278(9) 0.0188(3) Uani 1 1 d . . . . .
C00Q C 0.44677(15) 0.60110(10) 0.68302(9) 0.0184(3) Uani 1 1 d . . . . .
C00R C 0.01625(15) 0.59178(11) 0.34569(9) 0.0199(3) Uani 1 1 d . . . . .
C00S C 0.64859(16) 0.60605(12) 1.04151(10) 0.0226(3) Uani 1 1 d . . . . .
C00T C -0.13640(18) 0.81547(12) 0.58383(10) 0.0258(3) Uani 1 1 d . . . . .
H00T H -0.181622 0.854869 0.551656 0.031 Uiso 1 1 calc R . . . .
C00U C 0.59171(15) 0.52721(11) 0.77959(10) 0.0204(3) Uani 1 1 d . . . . .
C00V C 0.33411(15) 0.59065(11) 0.51091(10) 0.0205(3) Uani 1 1 d . . . . .
H00V H 0.295842 0.586894 0.450322 0.025 Uiso 1 1 calc R . . . .
C00W C 0.54282(16) 0.64141(12) 0.63846(10) 0.0235(3) Uani 1 1 d . . . . .
H00W H 0.644782 0.672321 0.667174 0.028 Uiso 1 1 calc R . . . .
C00X C 0.73508(17) 0.45726(12) 0.88348(11) 0.0265(3) Uani 1 1 d . . . . .
H00X H 0.765255 0.406883 0.830482 0.032 Uiso 1 1 calc R . . . .
C00Y C 0.48436(16) 0.63493(12) 0.55011(11) 0.0248(3) Uani 1 1 d . . . . .
H00Y H 0.546937 0.660716 0.516498 0.030 Uiso 1 1 calc R . . . .
C00Z C -0.11462(16) 0.71327(11) 0.53590(10) 0.0212(3) Uani 1 1 d . . . . .
H00Z H -0.147078 0.683397 0.470511 0.025 Uiso 1 1 calc R . . . .
C010 C -0.05160(18) 0.76171(13) 1.01733(11) 0.0277(3) Uani 1 1 d . . . . .
H010 H -0.134234 0.707546 0.987255 0.033 Uiso 1 1 calc R . . . .
C011 C 0.31292(17) 1.02999(11) 1.00750(11) 0.0262(3) Uani 1 1 d . . . . .
H011 H 0.353495 1.067622 0.974306 0.031 Uiso 1 1 calc R . . . .
C012 C 0.31603(17) 1.00224(12) 1.15010(10) 0.0267(3) Uani 1 1 d . . . . .
H012 H 0.359783 1.019468 1.213153 0.032 Uiso 1 1 calc R . . . .
C013 C 0.00869(19) 0.78681(13) 1.11130(11) 0.0311(3) Uani 1 1 d . . . . .
H013 H -0.033756 0.749785 1.144436 0.037 Uiso 1 1 calc R . . . .
C014 C 0.74376(17) 0.53115(13) 1.04968(11) 0.0272(3) Uani 1 1 d . . . . .
H014 H 0.778775 0.531081 1.109370 0.033 Uiso 1 1 calc R . . . .
C015 C 0.46411(17) 0.75413(12) 1.01984(11) 0.0259(3) Uani 1 1 d . . . . .
H015 H 0.401096 0.804259 1.013000 0.031 Uiso 1 1 calc R . . . .
C016 C 0.12818(18) 0.86430(12) 1.15518(10) 0.0272(3) Uani 1 1 d . . . . .
H016 H 0.169263 0.879659 1.218331 0.033 Uiso 1 1 calc R . . . .
C017 C 0.37432(18) 1.05544(12) 1.10132(11) 0.0304(3) Uani 1 1 d . . . . .
H017 H 0.456711 1.109856 1.131071 0.036 Uiso 1 1 calc R . . . .
C018 C 0.78593(18) 0.45894(13) 0.97284(12) 0.0300(3) Uani 1 1 d . . . . .
H018 H 0.850130 0.409391 0.979678 0.036 Uiso 1 1 calc R . . . .
C019 C 0.60736(18) 0.68460(13) 1.11955(10) 0.0285(3) Uani 1 1 d . . . . .
H019 H 0.641997 0.686882 1.180111 0.034 Uiso 1 1 calc R . . . .
C01A C 0.3175(2) 0.08132(14) 0.62785(11) 0.0340(4) Uani 1 1 d . . . . .
C01B C 0.51812(19) 0.75751(13) 1.10910(11) 0.0308(3) Uani 1 1 d . . . . .
H01B H 0.492747 0.810406 1.162296 0.037 Uiso 1 1 calc R . . . .
C01C C 0.4177(2) 0.00585(14) 0.62023(11) 0.0375(4) Uani 1 1 d . . . . .
C01D C 0.3760(3) 0.17865(15) 0.63355(12) 0.0419(4) Uani 1 1 d . . . . .
H01D H 0.308376 0.229932 0.638147 0.050 Uiso 1 1 calc R . . . .
C01E C 0.5712(3) 0.03135(19) 0.61789(13) 0.0506(5) Uani 1 1 d . . . . .
H01E H 0.639563 -0.019803 0.611571 0.061 Uiso 1 1 calc R . . . .
C01F C 0.5301(3) 0.20310(17) 0.63271(13) 0.0535(6) Uani 1 1 d . . . . .
H01F H 0.567932 0.270632 0.637801 0.064 Uiso 1 1 calc R . . . .
C01G C 0.6274(3) 0.1288(2) 0.62447(14) 0.0573(6) Uani 1 1 d . . . . .
H01G H 0.733304 0.144347 0.623285 0.069 Uiso 1 1 calc R . . . .
C01H C 0.3601(4) -0.10001(17) 0.61453(16) 0.0639(7) Uani 1 1 d . . . . .
H01A H 0.318254 -0.093671 0.671036 0.096 Uiso 1 1 calc GR . . . .
H01C H 0.445070 -0.142641 0.608548 0.096 Uiso 1 1 calc GR . . . .
H01H H 0.279220 -0.133014 0.560257 0.096 Uiso 1 1 calc GR . . . .
C01I C 0.1502(3) 0.0587(2) 0.63095(17) 0.0564(6) Uani 1 1 d . . . . .
H01I H 0.104546 -0.002938 0.576071 0.085 Uiso 1 1 calc GR . . . .
H01J H 0.097158 0.118402 0.631550 0.085 Uiso 1 1 calc GR . . . .
H01K H 0.139633 0.045814 0.687271 0.085 Uiso 1 1 calc GR . . . .
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'
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'
S S 0.3331 0.5567 '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
N007 Ni01 N007 180.0 . 2_566 ?
N007 Ni01 N00B 88.46(4) 2_566 2_566 ?
N007 Ni01 N00B 88.46(4) . . ?
N007 Ni01 N00B 91.54(4) 2_566 . ?
N007 Ni01 N00B 91.55(4) . 2_566 ?
N008 Ni01 N007 90.54(4) . 2_566 ?
N008 Ni01 N007 89.46(4) . . ?
N008 Ni01 N007 90.54(4) 2_566 . ?
N008 Ni01 N007 89.46(4) 2_566 2_566 ?
N008 Ni01 N008 180.0 . 2_566 ?
N008 Ni01 N00B 89.46(4) 2_566 2_566 ?
N008 Ni01 N00B 90.54(4) 2_566 . ?
N008 Ni01 N00B 89.46(4) . . ?
N008 Ni01 N00B 90.54(4) . 2_566 ?
N00B Ni01 N00B 180.0 2_566 . ?
C00C N007 Ni01 119.96(9) . . ?
C00Z N007 Ni01 122.22(9) . . ?
C00Z N007 C00C 117.69(12) . . ?
C00R N008 Ni01 157.82(11) . . ?
C00N N009 C00Q 117.58(11) . . ?
C00N N009 C00U 126.04(12) . . ?
C00U N009 C00Q 116.36(11) . . ?
C00K N00A C00M 125.27(11) . . ?
C00K N00A C00P 116.89(11) . . ?
C00M N00A C00P 117.80(11) . . ?
C00G N00B Ni01 120.34(9) . . ?
C00G N00B C00V 117.29(11) . . ?
C00V N00B Ni01 122.13(9) . . ?
N007 C00C H00C 118.8 . . ?
N007 C00C C00P 122.48(13) . . ?
C00P C00C H00C 118.8 . . ?
C00E C00D C00I 121.22(13) . . ?
C00E C00D C00S 119.34(13) . . ?
C00I C00D C00S 119.42(13) . . ?
C00D C00E C00N 120.13(12) . . ?
C015 C00E C00D 120.22(13) . . ?
C015 C00E C00N 119.65(13) . . ?
C012 C00F C00H 118.30(13) . . ?
C016 C00F C00H 118.62(13) . . ?
C016 C00F C012 123.06(14) . . ?
N00B C00G H00G 118.6 . . ?
N00B C00G C00Q 122.87(12) . . ?
C00Q C00G H00G 118.6 . . ?
C00J C00H C00F 119.74(12) . . ?
C00J C00H C00O 120.88(13) . . ?
C00O C00H C00F 119.36(13) . . ?
C00D C00I C00U 119.99(12) . . ?
C00X C00I C00D 120.52(13) . . ?
C00X C00I C00U 119.48(13) . . ?
C00H C00J C00M 120.51(12) . . ?
C011 C00J C00H 120.22(13) . . ?
C011 C00J C00M 119.21(13) . . ?
O003 C00K N00A 120.11(12) . . ?
O003 C00K C00O 123.41(13) . . ?
N00A C00K C00O 116.48(12) . . ?
C00P C00L H00L 121.1 . . ?
C00P C00L C00T 117.88(13) . . ?
C00T C00L H00L 121.1 . . ?
O005 C00M N00A 120.14(13) . . ?
O005 C00M C00J 123.66(13) . . ?
N00A C00M C00J 116.19(12) . . ?
O004 C00N N009 120.11(13) . . ?
O004 C00N C00E 123.71(13) . . ?
N009 C00N C00E 116.17(12) . . ?
C00H C00O C00K 120.39(12) . . ?
C010 C00O C00H 120.34(13) . . ?
C010 C00O C00K 119.26(13) . . ?
C00C C00P N00A 118.21(12) . . ?
C00L C00P N00A 122.05(12) . . ?
C00L C00P C00C 119.75(13) . . ?
C00G C00Q N009 118.09(12) . . ?
C00G C00Q C00W 120.14(13) . . ?
C00W C00Q N009 121.77(12) . . ?
N008 C00R S002 176.78(12) . . ?
C014 C00S C00D 118.60(13) . . ?
C019 C00S C00D 118.78(13) . . ?
C019 C00S C014 122.60(14) . . ?
C00L C00T H00T 120.4 . . ?
C00Z C00T C00L 119.17(13) . . ?
C00Z C00T H00T 120.4 . . ?
O006 C00U N009 119.45(13) . . ?
O006 C00U C00I 124.25(13) . . ?
N009 C00U C00I 116.29(12) . . ?
N00B C00V H00V 118.7 . . ?
N00B C00V C00Y 122.64(13) . . ?
C00Y C00V H00V 118.7 . . ?
C00Q C00W H00W 121.4 . . ?
C00Q C00W C00Y 117.26(13) . . ?
C00Y C00W H00W 121.4 . . ?
C00I C00X H00X 120.0 . . ?
C00I C00X C018 119.96(14) . . ?
C018 C00X H00X 120.0 . . ?
C00V C00Y H00Y 120.1 . . ?
C00W C00Y C00V 119.78(13) . . ?
C00W C00Y H00Y 120.1 . . ?
N007 C00Z C00T 123.01(13) . . ?
N007 C00Z H00Z 118.5 . . ?
C00T C00Z H00Z 118.5 . . ?
C00O C010 H010 119.8 . . ?
C00O C010 C013 120.45(14) . . ?
C013 C010 H010 119.8 . . ?
C00J C011 H011 119.8 . . ?
C00J C011 C017 120.30(14) . . ?
C017 C011 H011 119.8 . . ?
C00F C012 H012 119.5 . . ?
C017 C012 C00F 121.02(14) . . ?
C017 C012 H012 119.5 . . ?
C010 C013 H013 119.9 . . ?
C016 C013 C010 120.28(14) . . ?
C016 C013 H013 119.9 . . ?
C00S C014 H014 119.6 . . ?
C018 C014 C00S 120.86(14) . . ?
C018 C014 H014 119.6 . . ?
C00E C015 H015 119.7 . . ?
C00E C015 C01B 120.54(14) . . ?
C01B C015 H015 119.7 . . ?
C00F C016 H016 119.5 . . ?
C013 C016 C00F 120.94(14) . . ?
C013 C016 H016 119.5 . . ?
C011 C017 H017 119.8 . . ?
C012 C017 C011 120.38(14) . . ?
C012 C017 H017 119.8 . . ?
C00X C018 H018 119.7 . . ?
C014 C018 C00X 120.63(14) . . ?
C014 C018 H018 119.7 . . ?
C00S C019 H019 119.5 . . ?
C01B C019 C00S 120.98(14) . . ?
C01B C019 H019 119.5 . . ?
C01C C01A C01I 121.11(18) . . ?
C01D C01A C01C 118.73(18) . . ?
C01D C01A C01I 120.15(18) . . ?
C015 C01B H01B 119.9 . . ?
C019 C01B C015 120.13(14) . . ?
C019 C01B H01B 119.9 . . ?
C01A C01C C01H 120.6(2) . . ?
C01E C01C C01A 118.51(18) . . ?
C01E C01C C01H 120.9(2) . . ?
C01A C01D H01D 119.1 . . ?
C01F C01D C01A 121.85(19) . . ?
C01F C01D H01D 119.1 . . ?
C01C C01E H01E 119.1 . . ?
C01G C01E C01C 121.9(2) . . ?
C01G C01E H01E 119.1 . . ?
C01D C01F H01F 120.4 . . ?
C01G C01F C01D 119.2(2) . . ?
C01G C01F H01F 120.4 . . ?
C01E C01G H01G 120.1 . . ?
C01F C01G C01E 119.8(2) . . ?
C01F C01G H01G 120.1 . . ?
C01C C01H H01A 109.5 . . ?
C01C C01H H01C 109.5 . . ?
C01C C01H H01H 109.5 . . ?
H01A C01H H01C 109.5 . . ?
H01A C01H H01H 109.5 . . ?
H01C C01H H01H 109.5 . . ?
C01A C01I H01I 109.5 . . ?
C01A C01I H01J 109.5 . . ?
C01A C01I H01K 109.5 . . ?
H01I C01I H01J 109.5 . . ?
H01I C01I H01K 109.5 . . ?
H01J C01I H01K 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
Ni01 N007 2.1502(11) 2_566 ?
Ni01 N007 2.1502(11) . ?
Ni01 N008 2.0423(11) 2_566 ?
Ni01 N008 2.0422(11) . ?
Ni01 N00B 2.1600(11) . ?
Ni01 N00B 2.1600(11) 2_566 ?
S002 C00R 1.6251(14) . ?
O003 C00K 1.2171(17) . ?
O004 C00N 1.2193(18) . ?
O005 C00M 1.2114(18) . ?
O006 C00U 1.2113(18) . ?
N007 C00C 1.3420(17) . ?
N007 C00Z 1.3398(18) . ?
N008 C00R 1.1617(19) . ?
N009 C00N 1.3992(17) . ?
N009 C00Q 1.4385(17) . ?
N009 C00U 1.4087(18) . ?
N00A C00K 1.4047(17) . ?
N00A C00M 1.4136(17) . ?
N00A C00P 1.4390(17) . ?
N00B C00G 1.3429(17) . ?
N00B C00V 1.3437(18) . ?
C00C H00C 0.9500 . ?
C00C C00P 1.3851(19) . ?
C00D C00E 1.415(2) . ?
C00D C00I 1.4153(19) . ?
C00D C00S 1.4198(19) . ?
C00E C00N 1.4752(19) . ?
C00E C015 1.378(2) . ?
C00F C00H 1.4228(19) . ?
C00F C012 1.418(2) . ?
C00F C016 1.413(2) . ?
C00G H00G 0.9500 . ?
C00G C00Q 1.3787(18) . ?
C00H C00J 1.411(2) . ?
C00H C00O 1.4117(19) . ?
C00I C00U 1.4729(19) . ?
C00I C00X 1.374(2) . ?
C00J C00M 1.4775(19) . ?
C00J C011 1.381(2) . ?
C00K C00O 1.4761(18) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.379(2) . ?
C00L C00T 1.390(2) . ?
C00O C010 1.373(2) . ?
C00Q C00W 1.381(2) . ?
C00S C014 1.415(2) . ?
C00S C019 1.414(2) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.382(2) . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.388(2) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.386(2) . ?
C00X H00X 0.9500 . ?
C00X C018 1.410(2) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C013 1.406(2) . ?
C011 H011 0.9500 . ?
C011 C017 1.406(2) . ?
C012 H012 0.9500 . ?
C012 C017 1.370(2) . ?
C013 H013 0.9500 . ?
C013 C016 1.368(2) . ?
C014 H014 0.9500 . ?
C014 C018 1.366(2) . ?
C015 H015 0.9500 . ?
C015 C01B 1.406(2) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01B 1.371(2) . ?
C01A C01C 1.400(2) . ?
C01A C01D 1.388(3) . ?
C01A C01I 1.502(3) . ?
C01B H01B 0.9500 . ?
C01C C01E 1.387(3) . ?
C01C C01H 1.497(3) . ?
C01D H01D 0.9500 . ?
C01D C01F 1.384(3) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.379(4) . ?
C01F H01F 0.9500 . ?
C01F C01G 1.369(4) . ?
C01G H01G 0.9500 . ?
C01H H01A 0.9800 . ?
C01H H01C 0.9800 . ?
C01H H01H 0.9800 . ?
C01I H01I 0.9800 . ?
C01I H01J 0.9800 . ?
C01I H01K 0.9800 . ?
