#------------------------------------------------------------------------------
#$Date: 2022-10-08 01:55:59 +0300 (Sat, 08 Oct 2022) $
#$Revision: 278495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711451.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_7711451
loop_
_publ_author_name
'Lan, Bi-Liu'
'Luo, Ai-Yi'
'Shao, Bing'
'Gao, Li-Na'
'Wei, Qin'
'Liang, Yu-Ning'
'Huang, Jin'
'Zhang, Zhong'
_publ_section_title
;
 Structural evolution from preorganized mononuclear triazamacrocyclic
 metalloligands to polynuclear metallocages and heterometallic 2D layers:
 modular architectures, assembly tracking and magnetic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02186B
_journal_year                    2022
_chemical_formula_moiety         'C60 H132 N12 Ni9 O42, 6(Cl O4), 10(H2 O)'
_chemical_formula_sum            'C60 H152 Cl6 N12 Ni9 O76'
_chemical_formula_weight         2999.03
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-07-03 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.944(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7937(5)
_cell_length_b                   28.8770(11)
_cell_length_c                   15.5362(6)
_cell_measurement_reflns_used    3832
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      3.03
_cell_volume                     5593.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11567
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                4417
_reflns_number_total             5613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt02186b2.cif
_cod_data_source_block           4_Ni
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-C 2y '
_cod_original_sg_symbol_H-M      'C2/m  '
_cod_database_code               7711451
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6284(4) 0.18886(17) 0.8082(3) 0.0441(11) Uani 1 1 d . . .
H1A H 0.6124 0.2159 0.8400 0.053 Uiso 1 1 calc R . .
H1B H 0.5670 0.1683 0.7994 0.053 Uiso 1 1 calc R . .
C2 C 0.6466(4) 0.20373(16) 0.7189(3) 0.0428(11) Uani 1 1 d . . .
H2A H 0.5785 0.2121 0.6806 0.051 Uiso 1 1 calc R . .
H2B H 0.6926 0.2308 0.7264 0.051 Uiso 1 1 calc R . .
C3 C 0.7891(4) 0.18357(16) 0.6425(3) 0.0431(11) Uani 1 1 d . . .
H3A H 0.7666 0.2108 0.6064 0.052 Uiso 1 1 calc R . .
H3B H 0.8115 0.1602 0.6055 0.052 Uiso 1 1 calc R . .
C4 C 0.8835(4) 0.19617(17) 0.7178(3) 0.0449(11) Uani 1 1 d . . .
H4A H 0.9471 0.2006 0.6946 0.054 Uiso 1 1 calc R . .
H4B H 0.8683 0.2251 0.7443 0.054 Uiso 1 1 calc R . .
C5 C 0.9198(4) 0.17864(16) 0.8771(3) 0.0440(11) Uani 1 1 d . . .
H5A H 0.9729 0.2031 0.8845 0.053 Uiso 1 1 calc R . .
H5B H 0.9464 0.1547 0.9203 0.053 Uiso 1 1 calc R . .
C6 C 0.8152(4) 0.19797(16) 0.8934(3) 0.0448(11) Uani 1 1 d . . .
H6A H 0.8230 0.2036 0.9561 0.054 Uiso 1 1 calc R . .
H6B H 0.7996 0.2273 0.8628 0.054 Uiso 1 1 calc R . .
C7 C 0.6913(4) 0.14075(16) 0.9357(3) 0.0408(10) Uani 1 1 d . . .
H7A H 0.6350 0.1188 0.9113 0.049 Uiso 1 1 calc R . .
H7B H 0.6612 0.1634 0.9695 0.049 Uiso 1 1 calc R . .
C8 C 0.7799(4) 0.11516(16) 0.9977(3) 0.0406(10) Uani 1 1 d . . .
H8A H 0.7498 0.1015 1.0439 0.049 Uiso 1 1 calc R . .
H8B H 0.8328 0.1377 1.0257 0.049 Uiso 1 1 calc R . .
C9 C 0.8381(3) 0.07717(15) 0.9594(3) 0.0315(9) Uani 1 1 d . . .
C10 C 0.6196(3) 0.14266(15) 0.6041(3) 0.0350(9) Uani 1 1 d . . .
H10A H 0.6568 0.1186 0.5793 0.042 Uiso 1 1 calc R . .
H10B H 0.5943 0.1652 0.5579 0.042 Uiso 1 1 calc R . .
C11 C 0.5231(3) 0.12122(15) 0.6304(3) 0.0382(10) Uani 1 1 d . . .
H11A H 0.4740 0.1105 0.5771 0.046 Uiso 1 1 calc R . .
H11B H 0.4866 0.1454 0.6556 0.046 Uiso 1 1 calc R . .
C12 C 0.5444(3) 0.08103(15) 0.6956(3) 0.0332(9) Uani 1 1 d . . .
C13 C 0.9987(3) 0.13006(18) 0.7806(3) 0.0459(11) Uani 1 1 d . . .
H13A H 1.0066 0.1058 0.8247 0.055 Uiso 1 1 calc R . .
H13B H 1.0625 0.1492 0.7950 0.055 Uiso 1 1 calc R . .
C14 C 0.9936(3) 0.10783(19) 0.6917(3) 0.0473(12) Uani 1 1 d . . .
H14A H 0.9897 0.1324 0.6486 0.057 Uiso 1 1 calc R . .
H14B H 1.0607 0.0916 0.6946 0.057 Uiso 1 1 calc R . .
C15 C 0.9034(3) 0.07434(15) 0.6568(3) 0.0364(10) Uani 1 1 d . . .
Cl1 Cl 1.0000 0.22631(7) 0.5000 0.0603(5) Uani 1 2 d S . .
Cl2 Cl 0.68356(10) 0.16583(5) 0.19111(9) 0.0573(4) Uani 1 1 d . . .
N1 N 0.7235(3) 0.16494(12) 0.8617(2) 0.0348(8) Uani 1 1 d . . .
N2 N 0.6975(3) 0.16568(12) 0.6765(2) 0.0325(8) Uani 1 1 d . . .
N3 N 0.9045(3) 0.15907(12) 0.7873(2) 0.0365(8) Uani 1 1 d . . .
Ni1 Ni 0.76776(4) 0.118967(17) 0.77392(3) 0.02645(16) Uani 1 1 d . . .
Ni2 Ni 1.0000 0.0000 1.0000 0.0258(2) Uani 1 4 d S . .
Ni3 Ni 0.45894(6) 0.0000 0.78022(5) 0.0351(2) Uani 1 2 d S . .
Ni4 Ni 0.80927(6) 0.0000 0.52591(5) 0.0346(2) Uani 1 2 d S . .
O1 O 0.8315(2) 0.07462(9) 0.87716(18) 0.0329(6) Uani 1 1 d . . .
O2 O 0.8920(2) 0.05021(11) 1.01446(19) 0.0420(7) Uani 1 1 d . . .
O3 O 0.6321(2) 0.07888(10) 0.75204(18) 0.0340(6) Uani 1 1 d . . .
O4 O 0.4708(2) 0.05184(11) 0.6914(2) 0.0431(8) Uani 1 1 d . . .
O5 O 0.8216(2) 0.07363(10) 0.69043(19) 0.0355(7) Uani 1 1 d . . .
O6 O 0.9129(2) 0.04946(11) 0.5929(2) 0.0407(7) Uani 1 1 d . . .
O7 O 1.0492(3) 0.0000 1.1381(2) 0.0305(8) Uani 1 2 d S . .
H7C H 1.1050 0.0163 1.1572 0.046 Uiso 0.50 1 d PR . .
H7D H 1.0622 -0.0271 1.1593 0.046 Uiso 0.50 1 d PR . .
O8 O 0.6217(3) 0.0000 0.8386(3) 0.0345(9) Uani 1 2 d S . .
H8C H 0.6512 0.0240 0.8227 0.052 Uiso 0.50 1 d PR . .
H8D H 0.6506 -0.0238 0.8217 0.052 Uiso 0.50 1 d PR . .
O9 O 0.2970(3) 0.0000 0.7271(3) 0.0552(13) Uani 1 2 d S . .
H9C H 0.2718 -0.0250 0.7431 0.083 Uiso 0.50 1 d PR . .
H9D H 0.2725 0.0221 0.7530 0.083 Uiso 0.50 1 d PR . .
O10 O 0.4431(3) -0.05001(11) 0.8726(2) 0.0528(9) Uani 1 1 d . . .
H10C H 0.3774 -0.0576 0.8634 0.079 Uiso 1 1 d R . .
H10D H 0.4527 -0.0344 0.9202 0.079 Uiso 1 1 d R . .
O11 O 0.7096(3) 0.0000 0.6144(3) 0.0382(10) Uani 1 2 d S . .
H11C H 0.7362 0.0197 0.6540 0.057 Uiso 0.50 1 d PR . .
H11D H 0.7107 -0.0265 0.6382 0.057 Uiso 0.50 1 d PR . .
O12 O 0.7139(3) 0.05002(12) 0.4555(2) 0.0522(8) Uani 1 1 d . . .
H12C H 0.7127 0.0731 0.4891 0.078 Uiso 1 1 d R . .
H12D H 0.7428 0.0588 0.4140 0.078 Uiso 1 1 d R . .
O13 O 0.8992(3) 0.0000 0.4280(3) 0.0437(11) Uani 1 2 d S . .
H13C H 0.8711 -0.0160 0.3828 0.066 Uiso 0.50 1 d PR . .
H13D H 0.9584 -0.0128 0.4518 0.066 Uiso 0.50 1 d PR . .
O14 O 0.9318(4) 0.25329(18) 0.5370(4) 0.1025(17) Uani 1 1 d . . .
O15 O 0.9528(9) 0.1983(4) 0.4381(6) 0.267(6) Uani 1 1 d U . .
O16 O 0.6548(4) 0.18729(17) 0.2634(3) 0.0919(15) Uani 1 1 d . . .
O17 O 0.7613(4) 0.19141(14) 0.1599(4) 0.0893(15) Uani 1 1 d . . .
O18 O 0.5925(4) 0.1581(3) 0.1224(4) 0.160(3) Uani 1 1 d DU . .
O19 O 0.7278(5) 0.12087(15) 0.2156(4) 0.1053(19) Uani 1 1 d . . .
O20 O 0.7815(5) 0.1353(2) 0.4284(4) 0.1110(19) Uani 1 1 d . . .
H20C H 0.8368 0.1229 0.4163 0.166 Uiso 1 1 d R . .
H20D H 0.7596 0.1534 0.3850 0.166 Uiso 1 1 d R . .
O21 O 1.0000 0.2651(6) 0.0000 0.301(19) Uani 0.50 2 d SPU . .
H21C H 0.9593 0.2422 0.0025 0.451 Uiso 0.25 1 d PR . .
H21D H 1.0048 0.2781 0.0499 0.451 Uiso 0.25 1 d PR . .
O22 O 0.6629(4) 0.0000 0.0192(3) 0.0593(14) Uani 1 2 d S . .
H22C H 0.7304 0.0000 0.0242 0.089 Uiso 1 2 d SRD . .
H22D H 0.6387 0.0100 -0.0329 0.089 Uiso 0.50 1 d PR . .
O23 O 0.1425(6) 0.0214(3) 0.8124(5) 0.094(3) Uani 0.50 1 d P . .
H23C H 0.1757 0.0000 0.8454 0.141 Uiso 1 2 d SR . .
H23D H 0.1903 0.0402 0.8038 0.141 Uiso 0.50 1 d PR . .
O24 O 0.5000 0.0233(5) 0.5000 0.105(5) Uani 0.50 2 d SP . .
H24C H 0.4782 0.0127 0.4480 0.158 Uiso 0.25 1 d PR . .
H24D H 0.5019 0.0000 0.5332 0.158 Uiso 0.50 2 d SPR . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.7(4) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 111.3(3) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C4 111.3(4) . . ?
N2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 111.4(3) . . ?
N3 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 111.3(4) . . ?
N3 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N1 C6 C5 111.2(3) . . ?
N1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 C8 115.3(4) . . ?
N1 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 C9 117.9(4) . . ?
C7 C8 H8A 107.8 . . ?
C9 C8 H8A 107.8 . . ?
C7 C8 H8B 107.8 . . ?
C9 C8 H8B 107.8 . . ?
H8A C8 H8B 107.2 . . ?
O2 C9 O1 124.1(4) . . ?
O2 C9 C8 115.2(4) . . ?
O1 C9 C8 120.7(4) . . ?
N2 C10 C11 115.3(3) . . ?
N2 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 C12 117.0(3) . . ?
C10 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
C10 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
O4 C12 O3 122.9(4) . . ?
O4 C12 C11 117.2(4) . . ?
O3 C12 C11 119.9(4) . . ?
N3 C13 C14 115.6(4) . . ?
N3 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N3 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 H14A 107.7 . . ?
C13 C14 H14A 107.7 . . ?
C15 C14 H14B 107.7 . . ?
C13 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
O6 C15 O5 123.5(4) . . ?
O6 C15 C14 116.8(4) . . ?
O5 C15 C14 119.7(4) . . ?
O15 Cl1 O15 102.9(12) . 2_756 ?
O15 Cl1 O14 105.9(4) . 2_756 ?
O15 Cl1 O14 115.2(6) 2_756 2_756 ?
O15 Cl1 O14 115.2(6) . . ?
O15 Cl1 O14 105.9(4) 2_756 . ?
O14 Cl1 O14 111.6(4) 2_756 . ?
O16 Cl2 O17 112.1(3) . . ?
O16 Cl2 O18 110.8(3) . . ?
O17 Cl2 O18 110.5(4) . . ?
O16 Cl2 O19 110.3(3) . . ?
O17 Cl2 O19 107.4(3) . . ?
O18 Cl2 O19 105.6(5) . . ?
C7 N1 C1 108.6(3) . . ?
C7 N1 C6 112.1(4) . . ?
C1 N1 C6 111.7(4) . . ?
C7 N1 Ni1 111.9(3) . . ?
C1 N1 Ni1 103.9(3) . . ?
C6 N1 Ni1 108.3(3) . . ?
C3 N2 C10 109.6(3) . . ?
C3 N2 C2 110.9(3) . . ?
C10 N2 C2 112.1(3) . . ?
C3 N2 Ni1 103.8(3) . . ?
C10 N2 Ni1 111.7(2) . . ?
C2 N2 Ni1 108.4(2) . . ?
C5 N3 C13 110.0(3) . . ?
C5 N3 C4 111.7(4) . . ?
C13 N3 C4 111.7(4) . . ?
C5 N3 Ni1 103.8(3) . . ?
C13 N3 Ni1 110.9(3) . . ?
C4 N3 Ni1 108.4(3) . . ?
O3 Ni1 O5 85.82(11) . . ?
O3 Ni1 N3 176.24(13) . . ?
O5 Ni1 N3 91.37(13) . . ?
O3 Ni1 N1 97.18(13) . . ?
O5 Ni1 N1 176.48(13) . . ?
N3 Ni1 N1 85.70(14) . . ?
O3 Ni1 O1 87.19(11) . . ?
O5 Ni1 O1 88.03(11) . . ?
N3 Ni1 O1 95.23(13) . . ?
N1 Ni1 O1 90.28(12) . . ?
O3 Ni1 N2 91.94(12) . . ?
O5 Ni1 N2 96.03(12) . . ?
N3 Ni1 N2 85.85(13) . . ?
N1 Ni1 N2 85.73(13) . . ?
O1 Ni1 N2 175.77(12) . . ?
O2 Ni2 O2 89.98(18) 2_757 . ?
O2 Ni2 O2 180.00(12) 2_757 6 ?
O2 Ni2 O2 90.02(18) . 6 ?
O2 Ni2 O2 90.02(18) 2_757 5_757 ?
O2 Ni2 O2 180.00(16) . 5_757 ?
O2 Ni2 O2 89.98(18) 6 5_757 ?
O2 Ni2 O7 86.74(11) 2_757 5_757 ?
O2 Ni2 O7 93.26(11) . 5_757 ?
O2 Ni2 O7 93.26(11) 6 5_757 ?
O2 Ni2 O7 86.74(11) 5_757 5_757 ?
O2 Ni2 O7 93.26(11) 2_757 . ?
O2 Ni2 O7 86.74(11) . . ?
O2 Ni2 O7 86.74(11) 6 . ?
O2 Ni2 O7 93.26(11) 5_757 . ?
O7 Ni2 O7 180.000(1) 5_757 . ?
O9 Ni3 O4 87.11(12) . . ?
O9 Ni3 O4 87.11(12) . 6 ?
O4 Ni3 O4 92.99(19) . 6 ?
O9 Ni3 O8 177.91(17) . . ?
O4 Ni3 O8 94.32(11) . . ?
O4 Ni3 O8 94.32(11) 6 . ?
O9 Ni3 O10 91.83(14) . 6 ?
O4 Ni3 O10 89.48(13) . 6 ?
O4 Ni3 O10 177.27(13) 6 6 ?
O8 Ni3 O10 86.67(13) . 6 ?
O9 Ni3 O10 91.83(14) . . ?
O4 Ni3 O10 177.27(14) . . ?
O4 Ni3 O10 89.48(13) 6 . ?
O8 Ni3 O10 86.67(13) . . ?
O10 Ni3 O10 88.04(19) 6 . ?
O12 Ni4 O12 89.97(19) . 6 ?
O12 Ni4 O6 91.14(13) . . ?
O12 Ni4 O6 176.44(13) 6 . ?
O12 Ni4 O6 176.44(13) . 6 ?
O12 Ni4 O6 91.14(13) 6 6 ?
O6 Ni4 O6 87.56(18) . 6 ?
O12 Ni4 O11 88.45(13) . . ?
O12 Ni4 O11 88.45(13) 6 . ?
O6 Ni4 O11 94.96(11) . . ?
O6 Ni4 O11 94.96(11) 6 . ?
O12 Ni4 O13 88.30(13) . . ?
O12 Ni4 O13 88.30(13) 6 . ?
O6 Ni4 O13 88.35(12) . . ?
O6 Ni4 O13 88.35(12) 6 . ?
O11 Ni4 O13 175.41(16) . . ?
C9 O1 Ni1 132.3(3) . . ?
C9 O2 Ni2 130.5(3) . . ?
C12 O3 Ni1 132.5(3) . . ?
C12 O4 Ni3 128.3(3) . . ?
C15 O5 Ni1 132.0(3) . . ?
C15 O6 Ni4 129.1(3) . . ?
Ni2 O7 H7C 113.2 . . ?
Ni2 O7 H7D 112.7 . . ?
H7C O7 H7D 107.2 . . ?
Ni3 O8 H8C 109.8 . . ?
Ni3 O8 H8D 109.2 . . ?
H8C O8 H8D 108.5 . . ?
Ni3 O9 H9C 107.3 . . ?
Ni3 O9 H9D 104.8 . . ?
H9C O9 H9D 107.0 . . ?
Ni3 O10 H10C 108.0 . . ?
Ni3 O10 H10D 102.4 . . ?
H10C O10 H10D 103.2 . . ?
Ni4 O11 H11C 105.9 . . ?
Ni4 O11 H11D 109.6 . . ?
H11C O11 H11D 108.8 . . ?
Ni4 O12 H12C 108.5 . . ?
Ni4 O12 H12D 107.9 . . ?
H12C O12 H12D 107.6 . . ?
Ni4 O13 H13C 113.5 . . ?
Ni4 O13 H13D 105.3 . . ?
H13C O13 H13D 107.0 . . ?
H20C O20 H20D 103.0 . . ?
H21C O21 H21D 102.9 . . ?
H22C O22 H22D 103.4 . . ?
H23C O23 H23D 106.1 . . ?
H24C O24 H24D 104.6 . . ?
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
C1 N1 1.482(6) . ?
C1 C2 1.518(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.502(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.482(5) . ?
C3 C4 1.526(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.501(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N3 1.478(6) . ?
C5 C6 1.522(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.507(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.481(6) . ?
C7 C8 1.506(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.521(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O2 1.245(5) . ?
C9 O1 1.263(5) . ?
C10 N2 1.484(5) . ?
C10 C11 1.517(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.524(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O4 1.255(5) . ?
C12 O3 1.262(5) . ?
C13 N3 1.490(6) . ?
C13 C14 1.512(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.510(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O6 1.253(5) . ?
C15 O5 1.270(5) . ?
Cl1 O15 1.298(7) . ?
Cl1 O15 1.298(7) 2_756 ?
Cl1 O14 1.387(5) 2_756 ?
Cl1 O14 1.387(5) . ?
Cl2 O16 1.402(4) . ?
Cl2 O17 1.409(4) . ?
Cl2 O18 1.410(5) . ?
Cl2 O19 1.434(5) . ?
N1 Ni1 2.070(3) . ?
N2 Ni1 2.075(3) . ?
N3 Ni1 2.070(3) . ?
Ni1 O3 2.050(3) . ?
Ni1 O5 2.067(3) . ?
Ni1 O1 2.072(3) . ?
Ni2 O2 2.050(3) 2_757 ?
Ni2 O2 2.050(3) . ?
Ni2 O2 2.050(3) 6 ?
Ni2 O2 2.050(3) 5_757 ?
Ni2 O7 2.096(4) 5_757 ?
Ni2 O7 2.096(4) . ?
Ni3 O9 2.051(5) . ?
Ni3 O4 2.064(3) . ?
Ni3 O4 2.064(3) 6 ?
Ni3 O8 2.077(4) . ?
Ni3 O10 2.078(3) 6 ?
Ni3 O10 2.078(3) . ?
Ni4 O12 2.043(3) . ?
Ni4 O12 2.043(3) 6 ?
Ni4 O6 2.064(3) . ?
Ni4 O6 2.064(3) 6 ?
Ni4 O11 2.074(4) . ?
Ni4 O13 2.103(4) . ?
O7 H7C 0.8502 . ?
O7 H7D 0.8501 . ?
O8 H8C 0.8500 . ?
O8 H8D 0.8500 . ?
O9 H9C 0.8498 . ?
O9 H9D 0.8501 . ?
O10 H10C 0.8497 . ?
O10 H10D 0.8502 . ?
O11 H11C 0.8501 . ?
O11 H11D 0.8498 . ?
O12 H12C 0.8502 . ?
O12 H12D 0.8501 . ?
O13 H13C 0.8500 . ?
O13 H13D 0.8498 . ?
O20 H20C 0.8501 . ?
O20 H20D 0.8498 . ?
O21 H21C 0.8497 . ?
O21 H21D 0.8501 . ?
O22 H22C 0.8496 . ?
O22 H22D 0.8501 . ?
O23 O23 1.238(19) 6 ?
O23 H23C 0.8530 . ?
O23 H23D 0.8497 . ?
O24 O24 1.35(3) 5_656 ?
O24 H24C 0.8502 . ?
O24 H24D 0.8454 . ?
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
N1 C1 C2 N2 45.0(5) . . . . ?
N2 C3 C4 N3 45.5(5) . . . . ?
N3 C5 C6 N1 45.3(5) . . . . ?
N1 C7 C8 C9 -59.1(6) . . . . ?
C7 C8 C9 O2 -164.0(4) . . . . ?
C7 C8 C9 O1 16.9(6) . . . . ?
N2 C10 C11 C12 -64.5(5) . . . . ?
C10 C11 C12 O4 -152.0(4) . . . . ?
C10 C11 C12 O3 29.8(6) . . . . ?
N3 C13 C14 C15 -61.1(6) . . . . ?
C13 C14 C15 O6 -165.8(4) . . . . ?
C13 C14 C15 O5 16.6(7) . . . . ?
C8 C7 N1 C1 -179.0(4) . . . . ?
C8 C7 N1 C6 -55.1(5) . . . . ?
C8 C7 N1 Ni1 66.8(4) . . . . ?
C2 C1 N1 C7 -165.1(4) . . . . ?
C2 C1 N1 C6 70.8(5) . . . . ?
C2 C1 N1 Ni1 -45.7(4) . . . . ?
C5 C6 N1 C7 105.3(4) . . . . ?
C5 C6 N1 C1 -132.5(4) . . . . ?
C5 C6 N1 Ni1 -18.7(4) . . . . ?
C4 C3 N2 C10 -165.3(4) . . . . ?
C4 C3 N2 C2 70.3(4) . . . . ?
C4 C3 N2 Ni1 -45.9(4) . . . . ?
C11 C10 N2 C3 178.1(4) . . . . ?
C11 C10 N2 C2 -58.3(5) . . . . ?
C11 C10 N2 Ni1 63.6(4) . . . . ?
C1 C2 N2 C3 -132.7(4) . . . . ?
C1 C2 N2 C10 104.4(4) . . . . ?
C1 C2 N2 Ni1 -19.3(4) . . . . ?
C6 C5 N3 C13 -165.6(4) . . . . ?
C6 C5 N3 C4 69.8(5) . . . . ?
C6 C5 N3 Ni1 -46.8(4) . . . . ?
C14 C13 N3 C5 -180.0(4) . . . . ?
C14 C13 N3 C4 -55.3(5) . . . . ?
C14 C13 N3 Ni1 65.7(5) . . . . ?
C3 C4 N3 C5 -133.5(4) . . . . ?
C3 C4 N3 C13 102.8(4) . . . . ?
C3 C4 N3 Ni1 -19.7(5) . . . . ?
C5 N3 Ni1 O5 -149.6(3) . . . . ?
C13 N3 Ni1 O5 -31.4(3) . . . . ?
C4 N3 Ni1 O5 91.5(3) . . . . ?
C5 N3 Ni1 N1 28.4(3) . . . . ?
C13 N3 Ni1 N1 146.6(3) . . . . ?
C4 N3 Ni1 N1 -90.5(3) . . . . ?
C5 N3 Ni1 O1 -61.4(3) . . . . ?
C13 N3 Ni1 O1 56.7(3) . . . . ?
C4 N3 Ni1 O1 179.7(3) . . . . ?
C5 N3 Ni1 N2 114.5(3) . . . . ?
C13 N3 Ni1 N2 -127.4(3) . . . . ?
C4 N3 Ni1 N2 -4.4(3) . . . . ?
C7 N1 Ni1 O3 52.8(3) . . . . ?
C1 N1 Ni1 O3 -64.3(3) . . . . ?
C6 N1 Ni1 O3 176.8(3) . . . . ?
C7 N1 Ni1 N3 -129.7(3) . . . . ?
C1 N1 Ni1 N3 113.3(3) . . . . ?
C6 N1 Ni1 N3 -5.6(3) . . . . ?
C7 N1 Ni1 O1 -34.4(3) . . . . ?
C1 N1 Ni1 O1 -151.5(3) . . . . ?
C6 N1 Ni1 O1 89.6(3) . . . . ?
C7 N1 Ni1 N2 144.2(3) . . . . ?
C1 N1 Ni1 N2 27.2(3) . . . . ?
C6 N1 Ni1 N2 -91.7(3) . . . . ?
C3 N2 Ni1 O3 -149.6(3) . . . . ?
C10 N2 Ni1 O3 -31.6(3) . . . . ?
C2 N2 Ni1 O3 92.5(3) . . . . ?
C3 N2 Ni1 O5 -63.6(3) . . . . ?
C10 N2 Ni1 O5 54.4(3) . . . . ?
C2 N2 Ni1 O5 178.5(3) . . . . ?
C3 N2 Ni1 N3 27.4(3) . . . . ?
C10 N2 Ni1 N3 145.4(3) . . . . ?
C2 N2 Ni1 N3 -90.6(3) . . . . ?
C3 N2 Ni1 N1 113.4(3) . . . . ?
C10 N2 Ni1 N1 -128.6(3) . . . . ?
C2 N2 Ni1 N1 -4.6(3) . . . . ?
O2 C9 O1 Ni1 -169.9(3) . . . . ?
C8 C9 O1 Ni1 9.2(6) . . . . ?
O3 Ni1 O1 C9 -97.5(4) . . . . ?
O5 Ni1 O1 C9 176.6(4) . . . . ?
N3 Ni1 O1 C9 85.4(4) . . . . ?
N1 Ni1 O1 C9 -0.3(4) . . . . ?
O1 C9 O2 Ni2 8.8(6) . . . . ?
C8 C9 O2 Ni2 -170.3(3) . . . . ?
O2 Ni2 O2 C9 72.0(4) 2_757 . . . ?
O2 Ni2 O2 C9 -108.0(4) 6 . . . ?
O7 Ni2 O2 C9 -14.7(4) 5_757 . . . ?
O7 Ni2 O2 C9 165.3(4) . . . . ?
O4 C12 O3 Ni1 177.9(3) . . . . ?
C11 C12 O3 Ni1 -4.0(6) . . . . ?
O5 Ni1 O3 C12 -91.1(4) . . . . ?
N1 Ni1 O3 C12 90.8(4) . . . . ?
O1 Ni1 O3 C12 -179.3(4) . . . . ?
N2 Ni1 O3 C12 4.8(4) . . . . ?
O3 C12 O4 Ni3 9.6(6) . . . . ?
C11 C12 O4 Ni3 -168.5(3) . . . . ?
O9 Ni3 O4 C12 158.7(4) . . . . ?
O4 Ni3 O4 C12 -114.3(3) 6 . . . ?
O8 Ni3 O4 C12 -19.7(4) . . . . ?
O10 Ni3 O4 C12 66.9(4) 6 . . . ?
O6 C15 O5 Ni1 -164.1(3) . . . . ?
C14 C15 O5 Ni1 13.4(6) . . . . ?
O3 Ni1 O5 C15 172.3(4) . . . . ?
N3 Ni1 O5 C15 -5.2(4) . . . . ?
O1 Ni1 O5 C15 -100.4(4) . . . . ?
N2 Ni1 O5 C15 80.8(4) . . . . ?
O5 C15 O6 Ni4 -2.2(6) . . . . ?
C14 C15 O6 Ni4 -179.8(3) . . . . ?
O12 Ni4 O6 C15 79.2(4) . . . . ?
O6 Ni4 O6 C15 -104.1(4) 6 . . . ?
O11 Ni4 O6 C15 -9.4(4) . . . . ?
O13 Ni4 O6 C15 167.5(4) . . . . ?
