#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:57:27 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706688.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_7706688
loop_
_publ_author_name
'Su, Yan-Min'
'Ji, Bao-Qian'
'Shao, Feng'
'Zhang, Shan-Shan'
'Jagodič, Marko'
'Jagličić, Zvonko'
'Gao, Zhi-Yong'
'Dou, Jian-Min'
'Sun, Di'
_publ_section_title
;
 Carboxylic acid-tuned nickel(ii) clusters: syntheses, structures,
 solution behaviours and magnetic properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4355
_journal_page_last               4362
_journal_paper_doi               10.1039/d1dt00165e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C61 H68 N10 Ni5 O19 S6, C H4 O'
_chemical_formula_sum            'C62 H72 N10 Ni5 O20 S6'
_chemical_formula_weight         1763.20
_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             2020-01-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-01 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                106.518(6)
_cell_angle_beta                 95.516(6)
_cell_angle_gamma                96.119(6)
_cell_formula_units_Z            2
_cell_length_a                   13.897(9)
_cell_length_b                   14.250(9)
_cell_length_c                   21.731(13)
_cell_measurement_reflns_used    2874
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.520
_cell_measurement_theta_min      2.264
_cell_volume                     4066(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.1548
_diffrn_reflns_av_unetI/netI     0.2032
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54058
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.672
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.948
_platon_squeeze_details          TITL
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         16589
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1910
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0824P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.2162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6425
_reflns_number_total             16589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00165e2.cif
_cod_data_source_block           Ni5a
_cod_depositor_comments
'Adding full bibliography for 7706687--7706689.cif.'
_cod_database_code               7706688
_shelx_shelxl_version_number     2014/7
_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   0.973
_shelx_estimated_absorpt_t_min   0.948
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{S9, C3AA}
{C9, S2}
{C2AA, S4}
{S1, C4AA}
{C3, S6}
{S3, C5AA}
{C7, S8}
{S7, C6AA}
{S5, C5}
{C0AA, S10}
{S11, C8AA}
{C11, S12}
3. Restrained distances
 O16-H16
 0.85 with sigma of 0.01
 O20-H20
 0.85 with sigma of 0.01
 O15-H15B
 0.9 with sigma of 0.01
 Ni4-H16
 2.547289 with sigma of 0.02
 C60-H20
 1.974458 with sigma of 0.02
 Ni5-H20
 2.70472 with sigma of 0.02
 C61-H16
 1.882298 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O20 \\sim C60: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
Uanis(C9) = Uanis(S2)
Uanis(S1) = Uanis(C4AA)
Uanis(S11) = Uanis(C8AA)
Uanis(S3) = Uanis(C5AA)
Uanis(C2AA) = Uanis(S1)
Uanis(C2AA) = Uanis(S4)
Uanis(S7) = Uanis(C6AA)
Uanis(C3) = Uanis(S3)
Uanis(C3) = Uanis(S6)
Uanis(S11) = Uanis(C11)
Uanis(C11) = Uanis(S12)
Uanis(S9) = Uanis(C9)
Uanis(S9) = Uanis(C3AA)
Uanis(C7) = Uanis(S8)
Uanis(C7) = Uanis(S7)
Uanis(C0AA) = Uanis(S10)
Uanis(S5) = Uanis(C5)
Uanis(S5) = Uanis(C0AA)
5. Others
 Sof(S2)=Sof(C3AA)=Sof(H3AA)=Sof(H25A)=Sof(H26A)=1-FVAR(1)
 Sof(S9)=Sof(C9)=Sof(H9A)=Sof(H25)=Sof(H26)=FVAR(1)
 Sof(S4)=Sof(C4AA)=Sof(H4AA)=Sof(H6B)=Sof(H8B)=1-FVAR(2)
 Sof(S1)=Sof(C2AA)=Sof(H2AA)=Sof(H6A)=Sof(H8A)=FVAR(2)
 Sof(S6)=Sof(C5AA)=Sof(H5AA)=Sof(H13A)=Sof(H14A)=1-FVAR(3)
 Sof(S3)=Sof(C3)=Sof(H3)=Sof(H13)=Sof(H14)=FVAR(3)
 Sof(S8)=Sof(C6AA)=Sof(H6AA)=Sof(H17A)=Sof(H18A)=1-FVAR(4)
 Sof(S7)=Sof(C7)=Sof(H7)=Sof(H17)=Sof(H18)=FVAR(4)
 Sof(S10)=Sof(C5)=Sof(H5)=Sof(H21A)=Sof(H22A)=1-FVAR(5)
 Sof(S5)=Sof(C0AA)=Sof(H0AA)=Sof(H21)=Sof(H22)=FVAR(5)
 Sof(S12)=Sof(C8AA)=Sof(H8AA)=Sof(H29A)=Sof(H30A)=1-FVAR(6)
 Sof(S11)=Sof(C11)=Sof(H11)=Sof(H29)=Sof(H30)=FVAR(6)
6.a Ternary CH refined with riding coordinates:
 C41(H41), C42(H42), C53(H53), C54(H54)
6.b Aromatic/amide H refined with riding coordinates:
 N9(H9), C2AA(H2AA), C3(H3), C3AA(H3AA), C4AA(H4AA), C0AA(H0AA), C5AA(H5AA),
 C6(H6A), C6(H6B), C6AA(H6AA), C7(H7), C5(H5), C8(H8A), C8(H8B), C8AA(H8AA),
 C9(H9A), C11(H11), C13(H13), C13(H13A), C14(H14), C14(H14A), C17(H17),
 C17(H17A), C18(H18), C18(H18A), C21(H21), C21(H21A), C22(H22), C22(H22A),
 C25(H25), C25(H25A), C26(H26), C26(H26A), C29(H29), C29(H29A), C30(H30),
 C30(H30A), C33(H33), C38(H38), C45(H45), C50(H50), C57(H57)
6.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C40(H40A,H40B,
 H40C), C43(H43A,H43B,H43C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C52(H52A,
 H52B,H52C), C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C)
6.d Idealised tetrahedral OH refined as rotating group:
 O19(H19)
;
_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
Ni1 Ni 0.85470(7) 0.47994(7) 0.80523(5) 0.0448(3) Uani 1 1 d . . . . .
Ni2 Ni 0.69050(7) 0.29087(7) 0.69456(5) 0.0422(3) Uani 1 1 d . . . . .
Ni3 Ni 0.90431(7) 0.34700(7) 0.67310(5) 0.0468(3) Uani 1 1 d . . . . .
Ni4 Ni 0.84624(7) 0.58949(7) 0.70076(5) 0.0503(3) Uani 1 1 d D . . . .
Ni5 Ni 0.54217(8) 0.14731(8) 0.76375(5) 0.0605(3) Uani 1 1 d D . . . .
S1 S 0.2467(4) 0.3366(4) 0.6180(3) 0.0818(9) Uani 0.267(5) 1 d . . P A 3
S2 S 0.6716(7) -0.0710(6) 0.9703(4) 0.1368(18) Uani 0.250(7) 1 d . . P B 2
S3 S 0.5604(3) 0.2531(3) 0.44616(18) 0.0966(10) Uani 0.638(5) 1 d . . P C 5
S4 S 0.3157(2) 0.3762(2) 0.56768(16) 0.0818(9) Uani 0.733(5) 1 d . . P A 4
S5 S 1.0869(3) 0.9524(2) 0.92122(17) 0.1142(19) Uani 0.784(11) 1 d . . P D 9
S6 S 0.5530(4) 0.3642(4) 0.4478(2) 0.0966(10) Uani 0.362(5) 1 d . . P C 6
S7 S 0.4438(4) 0.6505(4) 0.7286(2) 0.091(2) Uani 0.453(11) 1 d . . P E 7
S8 S 0.5368(4) 0.7433(3) 0.7674(3) 0.115(3) Uani 0.547(11) 1 d . . P E 8
S9 S 0.7603(4) -0.1195(3) 0.9403(2) 0.1368(18) Uani 0.750(7) 1 d . . P B 1
S10 S 1.0865(7) 0.8871(6) 0.9786(4) 0.135(9) Uani 0.216(11) 1 d . . P D 10
S11 S 0.8696(3) -0.1097(3) 0.5111(2) 0.1325(14) Uani 0.864(7) 1 d . . P F 11
S12 S 0.7540(8) -0.1231(7) 0.5167(5) 0.1325(14) Uani 0.136(7) 1 d . . P F 12
O1 O 0.8248(3) 0.3381(3) 0.7480(2) 0.0401(12) Uani 1 1 d . . . . .
O2 O 0.9262(3) 0.4904(4) 0.7261(2) 0.0449(13) Uani 1 1 d . . . . .
O3 O 0.7645(3) 0.3509(3) 0.6314(2) 0.0422(12) Uani 1 1 d . . . . .
O4 O 0.6611(3) 0.2477(3) 0.7720(2) 0.0431(12) Uani 1 1 d . . . . .
O5 O 0.6258(3) 0.4177(4) 0.7308(2) 0.0480(13) Uani 1 1 d . . . . .
O6 O 0.7340(4) 0.1603(4) 0.6466(2) 0.0520(14) Uani 1 1 d . . . . .
O7 O 0.7527(4) 0.5369(4) 0.7556(2) 0.0466(13) Uani 1 1 d . . . . .
O8 O 0.7699(4) 0.4987(4) 0.6171(2) 0.0517(14) Uani 1 1 d . . . . .
O9 O 0.8881(4) 0.2008(4) 0.6348(3) 0.0570(15) Uani 1 1 d . . . . .
O10 O 0.9071(4) 0.6966(4) 0.7802(3) 0.0594(16) Uani 1 1 d . . . . .
O11 O 0.9718(4) 0.6115(4) 0.6575(3) 0.0596(15) Uani 1 1 d . . . . .
O12 O 0.5625(4) 0.2432(4) 0.6385(3) 0.0556(14) Uani 1 1 d . . . . .
O13 O 0.9163(4) 0.6180(4) 0.8567(2) 0.0566(15) Uani 1 1 d . . . . .
O14 O 0.4641(4) 0.2054(4) 0.7042(3) 0.0645(16) Uani 1 1 d . . . . .
O15 O 0.5905(5) 0.0484(5) 0.6859(3) 0.0696(18) Uani 1 1 d D . . . .
H15A H 0.638(7) 0.024(7) 0.708(5) 0.104 Uiso 1 1 d R . . . .
H15B H 0.617(14) 0.100(9) 0.674(9) 0.33(12) Uiso 1 1 d D . . . .
O16 O 0.7880(5) 0.7010(4) 0.6779(3) 0.0721(18) Uani 1 1 d D . . . .
H16 H 0.808(6) 0.7595(11) 0.702(3) 0.108 Uiso 1 1 d DR . . . .
O17 O 0.6003(5) 0.0786(5) 0.8264(3) 0.0741(18) Uani 1 1 d . . . . .
O18 O 0.7117(6) 0.0009(5) 0.7722(4) 0.100(3) Uani 1 1 d . . . . .
O20 O 0.4168(5) 0.0470(5) 0.7500(4) 0.110(3) Uani 1 1 d D U . . .
H20 H 0.361(2) 0.052(3) 0.731(4) 0.166 Uiso 1 1 d DR . . . .
N1 N 0.9214(4) 0.3141(5) 0.8339(3) 0.0459(16) Uani 1 1 d . . . . .
N2 N 0.9504(4) 0.4130(5) 0.8528(3) 0.0483(16) Uani 1 1 d . . . . .
N3 N 0.7404(4) 0.3566(4) 0.8727(3) 0.0452(16) Uani 1 1 d . . . . .
N4 N 0.9684(5) 0.3853(5) 0.5988(4) 0.0591(19) Uani 1 1 d . . . . .
N5 N 1.0432(5) 0.3576(6) 0.7207(3) 0.0574(18) Uani 1 1 d . . . . .
N6 N 1.0386(5) 0.4668(6) 0.6130(4) 0.0588(19) Uani 1 1 d . . . . .
N7 N 0.7562(5) 0.4492(5) 0.8657(3) 0.0493(17) Uani 1 1 d . . . . .
N8 N 1.0827(5) 0.4534(6) 0.7439(3) 0.0576(19) Uani 1 1 d . . . . .
N9 N 0.5088(5) 0.3462(6) 0.8343(3) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.5440 0.3642 0.8081 0.082 Uiso 1 1 calc R . . . .
N10 N 0.4919(6) 0.2505(6) 0.8365(4) 0.072(2) Uani 1 1 d . . . . .
C2 C 0.4832(7) 0.2402(6) 0.6593(4) 0.053(2) Uani 1 1 d . . . . .
C2AA C 0.3157(2) 0.3762(2) 0.56768(16) 0.0818(9) Uani 0.267(5) 1 d . . P A 3
H2AA H 0.3018 0.4120 0.5390 0.098 Uiso 0.267(5) 1 calc R . P A 3
C3 C 0.5530(4) 0.3642(4) 0.4478(2) 0.0966(10) Uani 0.638(5) 1 d . . P C 5
H3 H 0.5153 0.3863 0.4185 0.116 Uiso 0.638(5) 1 calc R . P C 5
C3AA C 0.7603(4) -0.1195(3) 0.9403(2) 0.1368(18) Uani 0.250(7) 1 d . . P B 2
H3AA H 0.8011 -0.1587 0.9547 0.164 Uiso 0.250(7) 1 calc R . P B 2
C4 C 0.4046(6) 0.2820(5) 0.6316(4) 0.049(2) Uani 1 1 d . . . . .
C4AA C 0.2467(4) 0.3366(4) 0.6180(3) 0.0818(9) Uani 0.733(5) 1 d . . P A 4
H4AA H 0.1829 0.3465 0.6245 0.098 Uiso 0.733(5) 1 calc R . P A 4
C0AA C 1.0865(7) 0.8871(6) 0.9786(4) 0.1142(19) Uani 0.784(11) 1 d . . P D 9
H0AA H 1.1171 0.9084 1.0212 0.137 Uiso 0.784(11) 1 calc R . P D 9
C5AA C 0.5604(3) 0.2531(3) 0.44616(18) 0.0966(10) Uani 0.362(5) 1 d . . P C 6
H5AA H 0.5299 0.1943 0.4163 0.116 Uiso 0.362(5) 1 calc R . P C 6
C6 C 0.3128(6) 0.2818(7) 0.6497(4) 0.073(3) Uani 1 1 d . . . . .
H6A H 0.2929 0.2502 0.6793 0.088 Uiso 0.267(5) 1 calc R . P A 3
H6B H 0.2929 0.2502 0.6793 0.088 Uiso 0.733(5) 1 calc R . P A 4
C6AA C 0.4438(4) 0.6505(4) 0.7286(2) 0.091(2) Uani 0.547(11) 1 d . . P E 8
H6AA H 0.3789 0.6545 0.7157 0.109 Uiso 0.547(11) 1 calc R . P E 8
C7 C 0.5368(4) 0.7433(3) 0.7674(3) 0.091(2) Uani 0.453(11) 1 d . . P E 7
H7 H 0.5370 0.8113 0.7820 0.109 Uiso 0.453(11) 1 calc R . P E 7
C5 C 1.0869(3) 0.9524(2) 0.92122(17) 0.1142(19) Uani 0.216(11) 1 d . . P D 10
H5 H 1.1156 1.0153 0.9229 0.137 Uiso 0.216(11) 1 calc R . P D 10
C8 C 0.4155(6) 0.3308(6) 0.5856(4) 0.063(2) Uani 1 1 d . . . . .
H8A H 0.4724 0.3373 0.5670 0.076 Uiso 0.267(5) 1 calc R . P A 3
H8B H 0.4724 0.3373 0.5670 0.076 Uiso 0.733(5) 1 calc R . P A 4
C8AA C 0.8696(3) -0.1097(3) 0.5111(2) 0.1325(14) Uani 0.136(7) 1 d . . P F 12
H8AA H 0.9086 -0.1528 0.4884 0.159 Uiso 0.136(7) 1 calc R . P F 12
C9 C 0.6716(7) -0.0710(6) 0.9703(4) 0.1368(18) Uani 0.750(7) 1 d . . P B 1
H9A H 0.6462 -0.0775 1.0072 0.164 Uiso 0.750(7) 1 calc R . P B 1
C10 C 0.7384(5) 0.4095(6) 0.6008(4) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.7540(8) -0.1231(7) 0.5167(5) 0.1325(14) Uani 0.864(7) 1 d . . P F 11
H11 H 0.7097 -0.1797 0.4962 0.159 Uiso 0.864(7) 1 calc R . P F 11
C12 C 0.6660(5) 0.3703(6) 0.5418(4) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.6381(6) 0.2719(7) 0.5128(4) 0.069(3) Uani 1 1 d . . . . .
H13 H 0.6596 0.2221 0.5281 0.082 Uiso 0.638(5) 1 calc R . P C 5
H13A H 0.6596 0.2221 0.5281 0.082 Uiso 0.362(5) 1 calc R . P C 6
C14 C 0.6218(6) 0.4272(6) 0.5084(4) 0.059(2) Uani 1 1 d . . . . .
H14 H 0.6326 0.4959 0.5213 0.070 Uiso 0.638(5) 1 calc R . P C 5
H14A H 0.6326 0.4959 0.5213 0.070 Uiso 0.362(5) 1 calc R . P C 6
C15 C 0.6614(6) 0.5059(6) 0.7440(4) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.5942(6) 0.5800(6) 0.7441(4) 0.0457(19) Uani 1 1 d . . . . .
C17 C 0.4964(6) 0.5579(6) 0.7205(4) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.4649 0.4937 0.7015 0.074 Uiso 0.453(11) 1 calc R . P E 7
H17A H 0.4649 0.4937 0.7015 0.074 Uiso 0.547(11) 1 calc R . P E 8
C18 C 0.6224(7) 0.6796(7) 0.7713(4) 0.075(3) Uani 1 1 d . . . . .
H18 H 0.6858 0.7072 0.7903 0.090 Uiso 0.453(11) 1 calc R . P E 7
H18A H 0.6858 0.7072 0.7903 0.090 Uiso 0.547(11) 1 calc R . P E 8
C19 C 0.9325(6) 0.6918(6) 0.8358(4) 0.056(2) Uani 1 1 d . . . . .
C20 C 0.9913(6) 0.7807(6) 0.8803(4) 0.060(2) Uani 1 1 d . . . . .
C21 C 1.0193(8) 0.8639(6) 0.8640(5) 0.086(3) Uani 1 1 d . . . . .
H21 H 1.0011 0.8699 0.8231 0.103 Uiso 0.784(11) 1 calc R . P D 9
H21A H 1.0011 0.8699 0.8231 0.103 Uiso 0.216(11) 1 calc R . P D 10
C22 C 1.0282(8) 0.7932(7) 0.9451(4) 0.084(3) Uani 1 1 d . . . . .
H22 H 1.0158 0.7442 0.9650 0.101 Uiso 0.784(11) 1 calc R . P D 9
H22A H 1.0158 0.7442 0.9650 0.101 Uiso 0.216(11) 1 calc R . P D 10
C23 C 0.6654(8) 0.0223(7) 0.8188(5) 0.072(3) Uani 1 1 d . . . . .
C24 C 0.6862(8) -0.0225(7) 0.8728(5) 0.076(3) Uani 1 1 d . . . . .
C25 C 0.7593(8) -0.0796(7) 0.8753(5) 0.086(3) Uani 1 1 d . . . . .
H25 H 0.8024 -0.0940 0.8448 0.104 Uiso 0.750(7) 1 calc R . P B 1
H25A H 0.8024 -0.0940 0.8448 0.104 Uiso 0.250(7) 1 calc R . P B 2
C26 C 0.6350(10) -0.0099(8) 0.9252(6) 0.114(4) Uani 1 1 d . . . . .
H26 H 0.5856 0.0295 0.9327 0.137 Uiso 0.750(7) 1 calc R . P B 1
H26A H 0.5856 0.0295 0.9327 0.137 Uiso 0.250(7) 1 calc R . P B 2
C27 C 0.8121(7) 0.1410(6) 0.6239(4) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.8127(8) 0.0406(7) 0.5819(4) 0.069(3) Uani 1 1 d . . . . .
C29 C 0.8962(8) 0.0075(7) 0.5595(5) 0.094(3) Uani 1 1 d . . . . .
H29 H 0.9580 0.0445 0.5696 0.113 Uiso 0.864(7) 1 calc R . P F 11
H29A H 0.9580 0.0445 0.5696 0.113 Uiso 0.136(7) 1 calc R . P F 12
C30 C 0.7313(8) -0.0320(7) 0.5591(5) 0.096(3) Uani 1 1 d . . . . .
H30 H 0.6691 -0.0229 0.5699 0.115 Uiso 0.864(7) 1 calc R . P F 11
H30A H 0.6691 -0.0229 0.5699 0.115 Uiso 0.136(7) 1 calc R . P F 12
C31 C 0.3988(12) 0.1674(10) 0.9007(7) 0.189(8) Uani 1 1 d . . . . .
H31A H 0.3975 0.1090 0.8650 0.284 Uiso 1 1 calc GR . . . .
H31B H 0.3341 0.1728 0.9119 0.284 Uiso 1 1 calc GR . . . .
H31C H 0.4410 0.1633 0.9373 0.284 Uiso 1 1 calc GR . . . .
C32 C 0.4356(9) 0.2548(10) 0.8823(6) 0.110(4) Uani 1 1 d . . . . .
C33 C 0.4146(9) 0.3482(10) 0.9077(6) 0.121(5) Uani 1 1 d . . . . .
H33 H 0.3744 0.3681 0.9394 0.145 Uiso 1 1 calc R . . . .
C34 C 0.4645(8) 0.4082(9) 0.8771(5) 0.086(3) Uani 1 1 d . . . . .
C35 C 0.4769(7) 0.5167(8) 0.8862(5) 0.097(3) Uani 1 1 d . . . . .
H35A H 0.5343 0.5480 0.9164 0.145 Uiso 1 1 calc GR . . . .
H35B H 0.4208 0.5434 0.9027 0.145 Uiso 1 1 calc GR . . . .
H35C H 0.4837 0.5286 0.8454 0.145 Uiso 1 1 calc GR . . . .
C36 C 0.9108(7) 0.2422(7) 0.5037(4) 0.078(3) Uani 1 1 d . . . . .
H36A H 0.9250 0.1926 0.5239 0.117 Uiso 1 1 calc GR . . . .
H36B H 0.9219 0.2210 0.4592 0.117 Uiso 1 1 calc GR . . . .
H36C H 0.8438 0.2522 0.5058 0.117 Uiso 1 1 calc GR . . . .
C37 C 0.9748(6) 0.3356(7) 0.5377(5) 0.060(2) Uani 1 1 d . . . . .
C38 C 1.0468(7) 0.3844(8) 0.5132(5) 0.071(3) Uani 1 1 d . . . . .
H38 H 1.0656 0.3637 0.4721 0.085 Uiso 1 1 calc R . . . .
C39 C 1.0836(6) 0.4669(8) 0.5604(5) 0.067(3) Uani 1 1 d . . . . .
C40 C 1.1598(7) 0.5531(7) 0.5629(5) 0.091(3) Uani 1 1 d . . . . .
H40A H 1.1325 0.6137 0.5759 0.136 Uiso 1 1 calc GR . . . .
H40B H 1.1798 0.5445 0.5208 0.136 Uiso 1 1 calc GR . . . .
H40C H 1.2154 0.5555 0.5935 0.136 Uiso 1 1 calc GR . . . .
C41 C 1.0426(6) 0.5498(7) 0.6682(4) 0.059(2) Uani 1 1 d . . . . .
H41 H 1.1076 0.5884 0.6759 0.070 Uiso 1 1 calc R . . . .
C42 C 1.0234(5) 0.5249(6) 0.7294(4) 0.051(2) Uani 1 1 d . . . . .
H42 H 1.0391 0.5861 0.7654 0.062 Uiso 1 1 calc R . . . .
C43 C 1.2289(7) 0.5646(9) 0.8079(6) 0.122(5) Uani 1 1 d . . . . .
H43A H 1.2413 0.5955 0.7750 0.183 Uiso 1 1 calc GR . . . .
H43B H 1.2898 0.5574 0.8297 0.183 Uiso 1 1 calc GR . . . .
H43C H 1.1934 0.6048 0.8385 0.183 Uiso 1 1 calc GR . . . .
C44 C 1.1709(7) 0.4662(9) 0.7778(5) 0.073(3) Uani 1 1 d . . . . .
C45 C 1.1879(7) 0.3743(9) 0.7783(5) 0.084(3) Uani 1 1 d . . . . .
H45 H 1.2426 0.3584 0.7993 0.100 Uiso 1 1 calc R . . . .
C46 C 1.1073(7) 0.3078(8) 0.7410(5) 0.074(3) Uani 1 1 d . . . . .
C47 C 1.0920(7) 0.1985(7) 0.7244(5) 0.086(3) Uani 1 1 d . . . . .
H47A H 1.0258 0.1763 0.7281 0.129 Uiso 1 1 calc GR . . . .
H47B H 1.1357 0.1780 0.7534 0.129 Uiso 1 1 calc GR . . . .
H47C H 1.1046 0.1705 0.6807 0.129 Uiso 1 1 calc GR . . . .
C48 C 1.0759(7) 0.5293(7) 0.9328(5) 0.093(3) Uani 1 1 d . . . . .
H48A H 1.1450 0.5286 0.9334 0.140 Uiso 1 1 calc GR . . . .
H48B H 1.0610 0.5513 0.9764 0.140 Uiso 1 1 calc GR . . . .
H48C H 1.0556 0.5735 0.9096 0.140 Uiso 1 1 calc GR . . . .
C49 C 1.0244(6) 0.4294(7) 0.9007(4) 0.059(2) Uani 1 1 d . . . . .
C50 C 1.0392(7) 0.3409(7) 0.9124(4) 0.068(3) Uani 1 1 d . . . . .
H50 H 1.0857 0.3327 0.9435 0.082 Uiso 1 1 calc R . . . .
C51 C 0.9740(7) 0.2693(7) 0.8708(4) 0.060(2) Uani 1 1 d . . . . .
C52 C 0.9531(7) 0.1602(6) 0.8612(4) 0.081(3) Uani 1 1 d . . . . .
H52A H 0.8858 0.1429 0.8651 0.121 Uiso 1 1 calc GR . . . .
H52B H 0.9939 0.1431 0.8935 0.121 Uiso 1 1 calc GR . . . .
H52C H 0.9664 0.1247 0.8189 0.121 Uiso 1 1 calc GR . . . .
C53 C 0.8332(5) 0.2742(5) 0.7865(3) 0.0421(19) Uani 1 1 d . . . . .
H53 H 0.8403 0.2083 0.7591 0.051 Uiso 1 1 calc R . . . .
C54 C 0.7403(6) 0.2678(5) 0.8184(4) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.7399 0.2116 0.8359 0.059 Uiso 1 1 calc R . . . .
C55 C 0.6906(7) 0.2724(7) 0.9544(4) 0.083(3) Uani 1 1 d . . . . .
H55A H 0.6387 0.2263 0.9256 0.124 Uiso 1 1 calc GR . . . .
H55B H 0.6716 0.2934 0.9970 0.124 Uiso 1 1 calc GR . . . .
H55C H 0.7483 0.2412 0.9559 0.124 Uiso 1 1 calc GR . . . .
C56 C 0.7109(6) 0.3599(7) 0.9305(4) 0.059(2) Uani 1 1 d . . . . .
C57 C 0.7067(6) 0.4577(7) 0.9610(4) 0.063(2) Uani 1 1 d . . . . .
H57 H 0.6877 0.4833 1.0017 0.075 Uiso 1 1 calc R . . . .
C58 C 0.7355(6) 0.5112(6) 0.9208(4) 0.056(2) Uani 1 1 d . . . . .
C59 C 0.7436(7) 0.6203(6) 0.9318(4) 0.071(3) Uani 1 1 d . . . . .
H59A H 0.8112 0.6484 0.9408 0.106 Uiso 1 1 calc GR . . . .
H59B H 0.7106 0.6493 0.9680 0.106 Uiso 1 1 calc GR . . . .
H59C H 0.7141 0.6332 0.8938 0.106 Uiso 1 1 calc GR . . . .
C60 C 0.4197(10) -0.0593(10) 0.7439(8) 0.165(4) Uani 1 1 d D U . . .
H60A H 0.4012 -0.0979 0.6995 0.248 Uiso 1 1 calc GR . . . .
H60B H 0.3751 -0.0802 0.7701 0.248 Uiso 1 1 calc GR . . . .
H60C H 0.4847 -0.0683 0.7582 0.248 Uiso 1 1 calc GR . . . .
C61 C 0.7201(9) 0.7037(8) 0.6268(5) 0.127(5) Uani 1 1 d D . . . .
H61A H 0.7004 0.7683 0.6358 0.190 Uiso 1 1 calc GR . . . .
H61B H 0.6640 0.6554 0.6221 0.190 Uiso 1 1 calc GR . . . .
H61C H 0.7492 0.6893 0.5875 0.190 Uiso 1 1 calc GR . . . .
O19 O 0.8517(7) 0.8907(5) 0.7345(4) 0.103(2) Uani 1 1 d . . . . .
H19 H 0.8115 0.9266 0.7485 0.155 Uiso 1 1 calc GR . . . .
C62 C 0.9049(13) 0.9312(12) 0.6978(8) 0.190(7) Uani 1 1 d . . . . .
H62A H 0.8628 0.9377 0.6620 0.285 Uiso 1 1 calc GR . . . .
H62B H 0.9525 0.8896 0.6818 0.285 Uiso 1 1 calc GR . . . .
H62C H 0.9375 0.9952 0.7234 0.285 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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 O2 79.68(19) . . ?
O1 Ni1 O7 97.17(19) . . ?
O1 Ni1 N2 79.2(2) . . ?
O1 Ni1 N7 90.1(2) . . ?
O7 Ni1 O2 79.18(19) . . ?
O7 Ni1 N2 175.8(2) . . ?
O7 Ni1 N7 92.4(2) . . ?
O13 Ni1 O1 166.5(2) . . ?
O13 Ni1 O2 90.7(2) . . ?
O13 Ni1 O7 90.2(2) . . ?
O13 Ni1 N2 93.8(2) . . ?
O13 Ni1 N7 100.9(2) . . ?
N2 Ni1 O2 102.0(2) . . ?
N2 Ni1 N7 85.6(2) . . ?
N7 Ni1 O2 165.7(2) . . ?
O1 Ni2 O3 79.66(18) . . ?
O1 Ni2 O5 98.54(19) . . ?
O1 Ni2 O6 91.0(2) . . ?
O4 Ni2 O1 82.27(19) . . ?
O4 Ni2 O3 161.93(19) . . ?
O4 Ni2 O5 89.31(19) . . ?
O4 Ni2 O6 94.6(2) . . ?
O5 Ni2 O3 93.38(19) . . ?
O6 Ni2 O3 85.7(2) . . ?
O6 Ni2 O5 170.1(2) . . ?
O12 Ni2 O1 177.2(2) . . ?
O12 Ni2 O3 98.0(2) . . ?
O12 Ni2 O4 100.1(2) . . ?
O12 Ni2 O5 83.1(2) . . ?
O12 Ni2 O6 87.3(2) . . ?
O1 Ni3 N4 166.6(2) . . ?
O2 Ni3 O1 80.44(18) . . ?
O2 Ni3 O3 94.81(18) . . ?
O2 Ni3 N4 89.7(3) . . ?
O2 Ni3 N5 79.4(2) . . ?
O3 Ni3 O1 79.38(18) . . ?
O3 Ni3 N4 92.5(2) . . ?
O9 Ni3 O1 92.9(2) . . ?
O9 Ni3 O2 170.4(2) . . ?
O9 Ni3 O3 90.7(2) . . ?
O9 Ni3 N4 97.9(3) . . ?
O9 Ni3 N5 94.9(3) . . ?
N5 Ni3 O1 98.7(2) . . ?
N5 Ni3 O3 174.1(3) . . ?
N5 Ni3 N4 88.4(3) . . ?
O2 Ni4 O7 80.45(18) . . ?
O2 Ni4 O11 79.44(19) . . ?
O7 Ni4 O11 159.78(19) . . ?
O8 Ni4 O2 98.8(2) . . ?
O8 Ni4 O7 91.9(2) . . ?
O8 Ni4 O11 93.3(2) . . ?
O10 Ni4 O2 91.3(2) . . ?
O10 Ni4 O7 89.1(2) . . ?
O10 Ni4 O8 169.9(2) . . ?
O10 Ni4 O11 89.2(2) . . ?
O10 Ni4 O16 83.1(2) . . ?
O16 Ni4 O2 170.9(2) . . ?
O16 Ni4 O7 106.6(2) . . ?
O16 Ni4 O8 86.9(2) . . ?
O16 Ni4 O11 93.2(2) . . ?
O4 Ni5 O15 90.6(2) . . ?
O4 Ni5 O17 97.1(2) . . ?
O4 Ni5 O20 176.2(2) . . ?
O4 Ni5 N10 88.3(3) . . ?
O14 Ni5 O4 91.5(2) . . ?
O14 Ni5 O15 91.9(3) . . ?
O14 Ni5 O17 170.9(2) . . ?
O14 Ni5 O20 84.8(2) . . ?
O14 Ni5 N10 84.4(3) . . ?
O17 Ni5 O15 91.0(3) . . ?
O17 Ni5 O20 86.6(2) . . ?
O17 Ni5 N10 92.9(3) . . ?
O20 Ni5 O15 88.4(3) . . ?
N10 Ni5 O15 176.1(3) . . ?
N10 Ni5 O20 92.4(3) . . ?
C6 S1 C2AA 103.8(5) . . ?
C26 S2 C3AA 106.0(8) . . ?
C3 S3 C13 100.0(4) . . ?
C8 S4 C4AA 97.6(4) . . ?
C21 S5 C0AA 94.8(4) . . ?
C14 S6 C5AA 104.9(5) . . ?
C17 S7 C7 101.4(4) . . ?
C18 S8 C6AA 99.5(5) . . ?
C9 S9 C25 99.4(5) . . ?
C22 S10 C5 104.6(6) . . ?
C11 S11 C29 97.1(5) . . ?
C30 S12 C8AA 108.4(8) . . ?
Ni1 O1 Ni2 118.6(2) . . ?
Ni1 O1 Ni3 99.99(19) . . ?
Ni2 O1 Ni3 98.05(18) . . ?
C53 O1 Ni1 109.3(4) . . ?
C53 O1 Ni2 104.7(4) . . ?
C53 O1 Ni3 127.2(4) . . ?
Ni3 O2 Ni1 99.61(19) . . ?
Ni3 O2 Ni4 120.7(2) . . ?
Ni4 O2 Ni1 96.7(2) . . ?
C42 O2 Ni1 125.4(4) . . ?
C42 O2 Ni3 107.5(5) . . ?
C42 O2 Ni4 107.8(4) . . ?
Ni3 O3 Ni2 96.06(18) . . ?
C10 O3 Ni2 129.7(5) . . ?
C10 O3 Ni3 127.4(5) . . ?
Ni2 O4 Ni5 119.4(2) . . ?
C54 O4 Ni2 112.6(4) . . ?
C54 O4 Ni5 125.0(4) . . ?
C15 O5 Ni2 129.0(5) . . ?
C27 O6 Ni2 131.6(5) . . ?
Ni4 O7 Ni1 97.1(2) . . ?
C15 O7 Ni1 125.0(5) . . ?
C15 O7 Ni4 131.1(5) . . ?
C10 O8 Ni4 131.2(5) . . ?
C27 O9 Ni3 128.1(6) . . ?
C19 O10 Ni4 129.5(5) . . ?
C41 O11 Ni4 112.5(4) . . ?
C2 O12 Ni2 123.9(5) . . ?
C19 O13 Ni1 127.2(5) . . ?
C2 O14 Ni5 134.3(6) . . ?
C61 O16 Ni4 132.8(6) . . ?
C23 O17 Ni5 128.7(6) . . ?
C60 O20 Ni5 122.5(7) . . ?
N2 N1 C51 111.1(6) . . ?
N2 N1 C53 118.2(5) . . ?
C51 N1 C53 130.0(7) . . ?
N1 N2 Ni1 109.5(4) . . ?
C49 N2 Ni1 144.6(6) . . ?
C49 N2 N1 105.3(6) . . ?
N7 N3 C54 121.5(6) . . ?
C56 N3 N7 111.1(6) . . ?
C56 N3 C54 126.6(7) . . ?
N6 N4 Ni3 120.2(5) . . ?
C37 N4 Ni3 133.2(6) . . ?
C37 N4 N6 104.5(7) . . ?
N8 N5 Ni3 109.4(5) . . ?
C46 N5 Ni3 144.7(7) . . ?
C46 N5 N8 105.8(8) . . ?
N4 N6 C41 122.7(7) . . ?
C39 N6 N4 110.3(8) . . ?
C39 N6 C41 124.8(8) . . ?
N3 N7 Ni1 120.2(5) . . ?
C58 N7 Ni1 127.5(6) . . ?
C58 N7 N3 105.7(6) . . ?
N5 N8 C42 116.4(6) . . ?
C44 N8 N5 112.7(7) . . ?
C44 N8 C42 130.9(8) . . ?
C34 N9 N10 112.8(8) . . ?
N9 N10 Ni5 115.0(5) . . ?
C32 N10 Ni5 139.9(8) . . ?
C32 N10 N9 104.3(8) . . ?
O12 C2 O14 125.1(8) . . ?
O12 C2 C4 118.9(8) . . ?
O14 C2 C4 116.0(8) . . ?
C8 C2AA S1 97.6(4) . . ?
C14 C3 S3 104.9(5) . . ?
S2 C3AA C25 99.4(5) . . ?
C6 C4 C2 124.6(7) . . ?
C6 C4 C8 111.7(8) . . ?
C8 C4 C2 123.6(8) . . ?
C6 C4AA S4 103.8(5) . . ?
C22 C0AA S5 104.6(6) . . ?
S6 C5AA C13 100.0(4) . . ?
C4 C6 S1 114.8(7) . . ?
C4 C6 C4AA 114.8(7) . . ?
C17 C6AA S8 101.4(4) . . ?
C18 C7 S7 99.5(5) . . ?
C21 C5 S10 94.8(4) . . ?
C4 C8 S4 112.0(7) . . ?
C4 C8 C2AA 112.0(7) . . ?
S12 C8AA C29 97.1(5) . . ?
C26 C9 S9 106.0(8) . . ?
O3 C10 C12 119.0(7) . . ?
O8 C10 O3 123.9(7) . . ?
O8 C10 C12 117.1(7) . . ?
C30 C11 S11 108.4(8) . . ?
C13 C12 C10 122.7(7) . . ?
C13 C12 C14 112.1(8) . . ?
C14 C12 C10 125.2(8) . . ?
C12 C13 S3 110.5(7) . . ?
C12 C13 C5AA 110.5(7) . . ?
C12 C14 S6 112.5(7) . . ?
C12 C14 C3 112.5(7) . . ?
O5 C15 O7 124.2(7) . . ?
O5 C15 C16 118.3(7) . . ?
O7 C15 C16 117.5(7) . . ?
C17 C16 C15 124.9(8) . . ?
C18 C16 C15 122.9(8) . . ?
C18 C16 C17 112.1(7) . . ?
C16 C17 S7 113.5(7) . . ?
C16 C17 C6AA 113.5(7) . . ?
C16 C18 S8 113.5(7) . . ?
C16 C18 C7 113.5(7) . . ?
O10 C19 O13 127.4(8) . . ?
O10 C19 C20 115.6(8) . . ?
O13 C19 C20 117.0(8) . . ?
C21 C20 C19 124.0(8) . . ?
C21 C20 C22 109.9(8) . . ?
C22 C20 C19 126.1(8) . . ?
C20 C21 S5 115.2(7) . . ?
C20 C21 C5 115.2(7) . . ?
C20 C22 S10 115.5(8) . . ?
C20 C22 C0AA 115.5(8) . . ?
O17 C23 C24 115.1(10) . . ?
O18 C23 O17 126.6(9) . . ?
O18 C23 C24 118.3(10) . . ?
C25 C24 C23 123.3(11) . . ?
C25 C24 C26 112.9(10) . . ?
C26 C24 C23 123.8(10) . . ?
C24 C25 S9 110.8(9) . . ?
C24 C25 C3AA 110.8(9) . . ?
C24 C26 S2 110.7(10) . . ?
C24 C26 C9 110.7(10) . . ?
O6 C27 C28 117.1(9) . . ?
O9 C27 O6 124.7(8) . . ?
O9 C27 C28 118.1(9) . . ?
C29 C28 C27 122.6(10) . . ?
C29 C28 C30 111.9(9) . . ?
C30 C28 C27 125.5(9) . . ?
C28 C29 S11 109.8(8) . . ?
C28 C29 C8AA 109.8(8) . . ?
C28 C30 S12 112.8(10) . . ?
C28 C30 C11 112.8(10) . . ?
N10 C32 C31 122.7(12) . . ?
N10 C32 C33 111.4(10) . . ?
C33 C32 C31 125.9(11) . . ?
C32 C33 C34 107.2(10) . . ?
N9 C34 C33 104.3(10) . . ?
N9 C34 C35 122.4(10) . . ?
C33 C34 C35 133.3(11) . . ?
N4 C37 C36 121.7(8) . . ?
N4 C37 C38 110.9(9) . . ?
C38 C37 C36 127.4(10) . . ?
C39 C38 C37 106.3(9) . . ?
N6 C39 C40 120.1(10) . . ?
C38 C39 N6 107.9(9) . . ?
C38 C39 C40 132.0(9) . . ?
O11 C41 C42 106.3(7) . . ?
N6 C41 O11 110.8(7) . . ?
N6 C41 C42 114.7(7) . . ?
O2 C42 N8 109.4(6) . . ?
O2 C42 C41 110.4(6) . . ?
N8 C42 C41 113.6(7) . . ?
N8 C44 C43 122.7(9) . . ?
N8 C44 C45 105.4(9) . . ?
C45 C44 C43 131.8(9) . . ?
C44 C45 C46 106.9(9) . . ?
N5 C46 C45 109.2(9) . . ?
N5 C46 C47 122.6(10) . . ?
C45 C46 C47 128.3(9) . . ?
N2 C49 C48 121.0(7) . . ?
N2 C49 C50 109.7(8) . . ?
C50 C49 C48 129.3(8) . . ?
C51 C50 C49 107.4(8) . . ?
N1 C51 C52 121.4(8) . . ?
C50 C51 N1 106.4(8) . . ?
C50 C51 C52 132.1(7) . . ?
O1 C53 N1 107.4(6) . . ?
O1 C53 C54 108.6(6) . . ?
N1 C53 C54 112.8(6) . . ?
O4 C54 N3 114.2(6) . . ?
O4 C54 C53 108.9(6) . . ?
N3 C54 C53 111.0(6) . . ?
N3 C56 C55 124.8(8) . . ?
N3 C56 C57 106.0(7) . . ?
C57 C56 C55 129.2(8) . . ?
C56 C57 C58 107.8(8) . . ?
N7 C58 C57 109.3(8) . . ?
N7 C58 C59 122.1(7) . . ?
C57 C58 C59 128.5(8) . . ?
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 O1 2.024(5) . ?
Ni1 O2 2.099(5) . ?
Ni1 O7 2.069(5) . ?
Ni1 O13 2.015(5) . ?
Ni1 N2 2.077(6) . ?
Ni1 N7 2.083(6) . ?
Ni2 O1 2.038(5) . ?
Ni2 O3 2.103(5) . ?
Ni2 O4 2.010(5) . ?
Ni2 O5 2.090(5) . ?
Ni2 O6 2.043(5) . ?
Ni2 O12 1.991(5) . ?
Ni3 O1 2.077(5) . ?
Ni3 O2 2.014(5) . ?
Ni3 O3 2.077(5) . ?
Ni3 O9 1.990(6) . ?
Ni3 N4 2.090(7) . ?
Ni3 N5 2.070(7) . ?
Ni4 O2 2.047(5) . ?
Ni4 O7 2.066(5) . ?
Ni4 O8 2.026(5) . ?
Ni4 O10 1.993(6) . ?
Ni4 O11 2.096(5) . ?
Ni4 O16 2.018(5) . ?
Ni5 O4 2.025(5) . ?
Ni5 O14 2.016(5) . ?
Ni5 O15 2.089(7) . ?
Ni5 O17 2.044(6) . ?
Ni5 O20 2.072(7) . ?
Ni5 N10 2.064(8) . ?
S1 C2AA 1.694(6) . ?
S1 C6 1.506(9) . ?
S2 C3AA 1.582(11) . ?
S2 C26 1.570(12) . ?
S3 C3 1.587(7) . ?
S3 C13 1.659(9) . ?
S4 C4AA 1.694(6) . ?
S4 C8 1.650(9) . ?
S5 C0AA 1.755(8) . ?
S5 C21 1.628(9) . ?
S6 C5AA 1.587(7) . ?
S6 C14 1.535(9) . ?
S7 C7 1.709(7) . ?
S7 C17 1.551(9) . ?
S8 C6AA 1.709(7) . ?
S8 C18 1.581(9) . ?
S9 C9 1.582(11) . ?
S9 C25 1.665(10) . ?
S10 C5 1.755(8) . ?
S10 C22 1.443(11) . ?
S11 C11 1.617(11) . ?
S11 C29 1.682(10) . ?
S12 C8AA 1.617(11) . ?
S12 C30 1.447(12) . ?
O1 C53 1.407(7) . ?
O2 C42 1.376(8) . ?
O3 C10 1.267(8) . ?
O4 C54 1.367(8) . ?
O5 C15 1.242(9) . ?
O6 C27 1.260(9) . ?
O7 C15 1.273(9) . ?
O8 C10 1.236(8) . ?
O9 C27 1.242(9) . ?
O10 C19 1.247(9) . ?
O11 C41 1.431(9) . ?
O12 C2 1.233(9) . ?
O13 C19 1.267(9) . ?
O14 C2 1.251(9) . ?
O16 C61 1.398(10) . ?
O17 C23 1.264(11) . ?
O18 C23 1.236(11) . ?
O20 C60 1.488(14) . ?
N1 N2 1.355(8) . ?
N1 C51 1.365(9) . ?
N1 C53 1.471(9) . ?
N2 C49 1.341(9) . ?
N3 N7 1.368(8) . ?
N3 C54 1.465(9) . ?
N3 C56 1.348(9) . ?
N4 N6 1.376(9) . ?
N4 C37 1.333(10) . ?
N5 N8 1.347(9) . ?
N5 C46 1.315(10) . ?
N6 C39 1.354(10) . ?
N6 C41 1.416(10) . ?
N7 C58 1.348(9) . ?
N8 C42 1.459(9) . ?
N8 C44 1.333(10) . ?
N9 N10 1.373(9) . ?
N9 C34 1.335(11) . ?
N10 C32 1.316(11) . ?
C2 C4 1.458(10) . ?
C2AA C8 1.650(9) . ?
C3 C14 1.535(9) . ?
C3AA C25 1.665(10) . ?
C4 C6 1.371(11) . ?
C4 C8 1.380(10) . ?
C4AA C6 1.506(9) . ?
C0AA C22 1.443(11) . ?
C5AA C13 1.659(9) . ?
C6AA C17 1.551(9) . ?
C7 C18 1.581(9) . ?
C5 C21 1.628(9) . ?
C8AA C29 1.682(10) . ?
C9 C26 1.570(12) . ?
C10 C12 1.480(10) . ?
C11 C30 1.447(12) . ?
C12 C13 1.360(11) . ?
C12 C14 1.384(10) . ?
C15 C16 1.483(10) . ?
C16 C17 1.376(10) . ?
C16 C18 1.371(10) . ?
C19 C20 1.462(11) . ?
C20 C21 1.361(11) . ?
C20 C22 1.405(11) . ?
C23 C24 1.505(12) . ?
C24 C25 1.374(12) . ?
C24 C26 1.378(14) . ?
C27 C28 1.463(12) . ?
C28 C29 1.379(12) . ?
C28 C30 1.395(13) . ?
C31 C32 1.469(14) . ?
C32 C33 1.362(14) . ?
C33 C34 1.392(14) . ?
C34 C35 1.491(13) . ?
C36 C37 1.473(12) . ?
C37 C38 1.390(11) . ?
C38 C39 1.335(12) . ?
C39 C40 1.520(12) . ?
C41 C42 1.510(10) . ?
C43 C44 1.477(13) . ?
C44 C45 1.359(12) . ?
C45 C46 1.403(13) . ?
C46 C47 1.482(12) . ?
C48 C49 1.466(11) . ?
C49 C50 1.388(11) . ?
C50 C51 1.341(11) . ?
C51 C52 1.501(11) . ?
C53 C54 1.528(10) . ?
C55 C56 1.491(10) . ?
C56 C57 1.373(11) . ?
C57 C58 1.374(10) . ?
C58 C59 1.493(11) . ?
O19 C62 1.341(16) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 617 171 ' '
