#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:56:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180019 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/13/7031392.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_7031392
loop_
_publ_author_name
'Bhattacharya, Sagarika'
'Sasmal, Sujit'
'Carrella, Luca'
'Rentschler, Eva'
'Mohanta, Sasankasekhar'
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of a series of
 μ-phenoxo-μ1,1-carboxylato-μ1,3-carboxylato trinickel(ii) compounds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12065
_journal_page_last               12076
_journal_paper_doi               10.1039/c4dt00862f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C54 H54 N4 Ni3 O12,3(C H2 Cl2)'
_chemical_formula_sum            'C57 H60 Cl6 N4 Ni3 O12'
_chemical_formula_weight         1381.92
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-05-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.934(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9987(16)
_cell_length_b                   19.977(3)
_cell_length_c                   15.049(2)
_cell_measurement_reflns_used    5140
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      2.22
_cell_volume                     3108.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0808
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37221
_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         25.841
_diffrn_reflns_theta_min         1.764
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.8216
_exptl_absorpt_correction_T_min  0.7882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0509
_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)+(0.0810P)²+1.8460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4034
_reflns_number_total             5991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt00862f2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
'Adding full bibliography for 7031386--7031393.cif.'
_cod_database_code               7031392
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-1
_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   0.810
_shelx_estimated_absorpt_t_min   0.775
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl5-Cl3
 1.54 with sigma of 0.02
 C9A-C8 \\sim C9B-C8
 with sigma of 0.02
 N2A-C9A \\sim N2B-C9B
 with sigma of 0.02
 N2B-C13A \\sim N2B-C10B \\sim N2A-C13B \\sim N2A-C10A
 with sigma of 0.02
 O6A-C12B \\sim O6B-C12A \\sim O6B-C11B \\sim O6A-C11A
 with sigma of 0.02
 C13B-C12B \\sim C13A-C12A \\sim C11B-C10B \\sim C11A-C10A
 with sigma of 0.02
 C30-Cl4 \\sim C30-Cl5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2A) = Uanis(N2B)
Uanis(O6A) = Uanis(O6B)
Uanis(C10B) = Uanis(C10A)
Uanis(C13B) = Uanis(C13A)
Uanis(C12B) = Uanis(C12A)
Uanis(C11B) = Uanis(C11A)
Uiso(Cl5) = Uiso(Cl4)
4. Others
 Fixed Sof: H8AA(0.5) H8AB(0.5) H8BC(0.5) H8BD(0.5) C10B(0.5) H10A(0.5)
 H10B(0.5) C11B(0.5) H11A(0.5) H11B(0.5) C12B(0.5) H12A(0.5) H12B(0.5)
 C13B(0.5) H13A(0.5) H13B(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) C9B(0.5) H9BA(0.5)
 H9BB(0.5) N2A(0.5) O6B(0.5) Cl3(0.7) Cl5(0.15) C13A(0.5) H13C(0.5) H13D(0.5)
 C10A(0.5) H10C(0.5) H10D(0.5) C12A(0.5) H12C(0.5) H12D(0.5) C11A(0.5)
 H11C(0.5) H11D(0.5) O6A(0.5) N2B(0.5) Cl4(0.15) C29(0.35) H29A(0.35)
 H29B(0.35) C30(0.15) H30A(0.15) H30B(0.15)
5.a Riding coordinates:
 C8(H8AA,H8AB,H8BC,H8BD), C9A(H9AA,H9AB), C9B(H9BA,H9BB), C29(H29A,H29B),
 C30(H30A,H30B)
5.b Secondary CH2 refined with riding coordinates:
 C10B(H10A,H10B), C11B(H11A,H11B), C12B(H12A,H12B), C13B(H13A,H13B), C28(H28A,
 H28B), C13A(H13C,H13D), C10A(H10C,H10D), C12A(H12C,H12D), C11A(H11C,H11D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.2252(4) 0.93639(17) 0.4508(3) 0.0462(9) Uani 1 1 d . . . . .
C2 C 0.2229(4) 0.9156(2) 0.3612(3) 0.0581(11) Uani 1 1 d . . . . .
H2 H 0.2917 0.9263 0.3411 0.070 Uiso 1 1 calc R . . . .
C3 C 0.1202(5) 0.8795(2) 0.3027(4) 0.0753(14) Uani 1 1 d . . . . .
H3 H 0.1207 0.8666 0.2434 0.090 Uiso 1 1 calc R . . . .
C4 C 0.0168(5) 0.8620(3) 0.3296(4) 0.0869(16) Uani 1 1 d . . . . .
H4 H -0.0498 0.8355 0.2909 0.104 Uiso 1 1 calc R . . . .
C5 C 0.0146(5) 0.8844(3) 0.4138(4) 0.0804(15) Uani 1 1 d . . . . .
H5 H -0.0575 0.8751 0.4307 0.096 Uiso 1 1 calc R . . . .
C6 C 0.1167(4) 0.9213(2) 0.4769(3) 0.0561(10) Uani 1 1 d . . . . .
C7 C 0.1018(5) 0.9398(2) 0.5648(4) 0.0651(12) Uani 1 1 d . . . . .
H7 H 0.0212 0.9322 0.5702 0.078 Uiso 1 1 calc R . . . .
C8 C 0.1610(6) 0.9789(3) 0.7236(4) 0.0833(16) Uani 1 1 d . . . . .
H8AA_a H 0.0858 0.9534 0.7230 0.100 Uiso 0.5 1 d R . . A 1
H8AB_a H 0.1449 1.0262 0.7289 0.100 Uiso 0.5 1 d R . . A 1
H8BC_b H 0.1708 0.9379 0.7598 0.100 Uiso 0.5 1 d R . . B 2
H8BD_b H 0.0728 0.9949 0.7070 0.100 Uiso 0.5 1 d R . . B 2
C10B_b C 0.4429(15) 0.9578(9) 0.8667(11) 0.082(4) Uani 0.5 1 d . . . C 2
H10A_b H 0.4212 0.9647 0.9233 0.098 Uiso 0.5 1 calc R . . C 2
H10B_b H 0.4088 0.9148 0.8393 0.098 Uiso 0.5 1 calc R . . C 2
C11B_b C 0.5853(15) 0.9608(9) 0.8887(16) 0.098(5) Uani 0.5 1 d . . . C 2
H11A_b H 0.6250 0.9253 0.9332 0.118 Uiso 0.5 1 calc R . . C 2
H11B_b H 0.6034 0.9517 0.8311 0.118 Uiso 0.5 1 calc R . . C 2
C12B_a C 0.5353(17) 1.0858(12) 0.8503(16) 0.106(6) Uani 0.5 1 d . . . D 1
H12A_a H 0.5511 1.0855 0.7907 0.127 Uiso 0.5 1 calc R . . D 1
H12B_a H 0.5363 1.1320 0.8703 0.127 Uiso 0.5 1 calc R . . D 1
C13B_a C 0.4041(14) 1.0570(6) 0.8349(9) 0.072(3) Uani 0.5 1 d . . . D 1
H13A_a H 0.3873 1.0565 0.8941 0.086 Uiso 0.5 1 calc R . . D 1
H13B_a H 0.3387 1.0845 0.7903 0.086 Uiso 0.5 1 calc R . . D 1
C14 C 0.5554(4) 0.90928(19) 0.6687(3) 0.0512(10) Uani 1 1 d . . . . .
C15 C 0.6719(4) 0.8672(2) 0.6939(3) 0.0534(10) Uani 1 1 d . . . . .
C16 C 0.7788(4) 0.8866(2) 0.6716(4) 0.0705(13) Uani 1 1 d . . . . .
H16 H 0.7780 0.9273 0.6413 0.085 Uiso 1 1 calc R . . . .
C17 C 0.8865(5) 0.8460(3) 0.6939(4) 0.0949(19) Uani 1 1 d . . . . .
H17 H 0.9570 0.8588 0.6771 0.114 Uiso 1 1 calc R . . . .
C18 C 0.8899(6) 0.7869(3) 0.7409(5) 0.101(2) Uani 1 1 d . . . . .
H18 H 0.9628 0.7598 0.7564 0.121 Uiso 1 1 calc R . . . .
C19 C 0.7852(6) 0.7679(3) 0.7651(5) 0.104(2) Uani 1 1 d . . . . .
H19 H 0.7878 0.7282 0.7978 0.125 Uiso 1 1 calc R . . . .
C20 C 0.6765(5) 0.8077(3) 0.7409(4) 0.0804(15) Uani 1 1 d . . . . .
H20 H 0.6054 0.7942 0.7566 0.097 Uiso 1 1 calc R . . . .
C21 C 0.3944(4) 1.11711(19) 0.5749(3) 0.0470(9) Uani 1 1 d . . . . .
C22 C 0.3622(4) 1.19051(19) 0.5663(3) 0.0531(10) Uani 1 1 d . . . . .
C23 C 0.4120(6) 1.2313(2) 0.5133(4) 0.0864(16) Uani 1 1 d . . . . .
H23 H 0.4672 1.2142 0.4840 0.104 Uiso 1 1 calc R . . . .
C24 C 0.3778(8) 1.2991(3) 0.5043(5) 0.120(3) Uani 1 1 d . . . . .
H24 H 0.4097 1.3274 0.4684 0.145 Uiso 1 1 calc R . . . .
C25 C 0.2968(8) 1.3236(3) 0.5490(5) 0.116(3) Uani 1 1 d . . . . .
H25 H 0.2744 1.3687 0.5431 0.139 Uiso 1 1 calc R . . . .
C26 C 0.2497(6) 1.2835(3) 0.6006(5) 0.100(2) Uani 1 1 d . . . . .
H26 H 0.1944 1.3008 0.6298 0.120 Uiso 1 1 calc R . . . .
C27 C 0.2827(5) 1.2174(2) 0.6107(4) 0.0745(14) Uani 1 1 d . . . . .
H27 H 0.2510 1.1901 0.6480 0.089 Uiso 1 1 calc R . . . .
C28 C 0.2524(8) 0.7627(3) 0.5629(6) 0.138(3) Uani 1 1 d . . . . .
H28A H 0.2008 0.7778 0.5001 0.165 Uiso 1 1 calc R . . . .
H28B H 0.3230 0.7941 0.5886 0.165 Uiso 1 1 calc R . . . .
C9A_a C 0.2731(10) 0.9581(5) 0.8008(7) 0.073(3) Uani 0.5 1 d . . . D 1
H9AA_a H 0.2605 0.9702 0.8595 0.088 Uiso 0.5 1 d R . . D 1
H9AB_a H 0.2807 0.9099 0.7976 0.088 Uiso 0.5 1 d R . . D 1
C9B_b C 0.2491(10) 1.0284(6) 0.7800(8) 0.084(3) Uani 0.5 1 d . . . C 2
H9BA_b H 0.2268 1.0714 0.7488 0.101 Uiso 0.5 1 d R . . C 2
H9BB_b H 0.2399 1.0306 0.8418 0.101 Uiso 0.5 1 d R . . C 2
Cl1 Cl 0.3126(4) 0.68671(14) 0.5555(3) 0.2149(14) Uani 1 1 d . . . . .
Cl2 Cl 0.1605(5) 0.76143(16) 0.6321(4) 0.280(2) Uani 1 1 d . . . . .
N1 N 0.1885(4) 0.96588(18) 0.6367(3) 0.0588(9) Uani 1 1 d . . . . .
N2A_a N 0.3968(12) 0.9873(5) 0.7974(12) 0.060(2) Uani 0.5 1 d . . . D 1
Ni1 Ni 0.36822(5) 0.98478(2) 0.64646(3) 0.04719(18) Uani 1 1 d . . . . .
Ni2 Ni 0.5000 1.0000 0.5000 0.0408(2) Uani 1 2 d S T P . .
O1 O 0.3245(3) 0.97064(13) 0.50632(18) 0.0479(6) Uani 1 1 d . . . . .
O6B_b O 0.645(3) 1.0225(8) 0.927(2) 0.118(5) Uani 0.5 1 d . . . C 2
O3 O 0.4524(3) 0.88744(14) 0.6762(2) 0.0616(8) Uani 1 1 d . . . . .
O2 O 0.5611(3) 0.97102(12) 0.64500(17) 0.0476(6) Uani 1 1 d . . . . .
O4 O 0.3456(3) 1.08335(14) 0.6252(2) 0.0579(7) Uani 1 1 d . . . . .
O5 O 0.5351(3) 0.90531(12) 0.46820(18) 0.0492(6) Uani 1 1 d . . . . .
Cl3_a Cl 0.0008(6) 1.0247(3) 0.9101(4) 0.183(2) Uani 0.7 1 d D . . E 1
Cl5 Cl -0.051(2) 0.9555(9) 0.8950(18) 0.190(8) Uiso 0.15 1 d D . . F -2
C13A_b C 0.4620(14) 1.0767(6) 0.8325(9) 0.072(3) Uani 0.5 1 d . . . C 2
H13C_b H 0.4292 1.1114 0.7852 0.086 Uiso 0.5 1 calc R . . C 2
H13D_b H 0.4456 1.0908 0.8891 0.086 Uiso 0.5 1 calc R . . C 2
C10A_a C 0.5074(14) 0.9514(9) 0.8668(11) 0.082(4) Uani 0.5 1 d . . . D 1
H10C_a H 0.5119 0.9068 0.8423 0.098 Uiso 0.5 1 calc R . . D 1
H10D_a H 0.4887 0.9461 0.9249 0.098 Uiso 0.5 1 calc R . . D 1
C12A_b C 0.6030(16) 1.0705(11) 0.8544(16) 0.106(6) Uani 0.5 1 d . . . C 2
H12C_b H 0.6220 1.0559 0.7990 0.127 Uiso 0.5 1 calc R . . C 2
H12D_b H 0.6455 1.1131 0.8752 0.127 Uiso 0.5 1 calc R . . C 2
C11A_a C 0.6381(17) 0.9832(8) 0.8906(17) 0.098(5) Uani 0.5 1 d . . . D 1
H11C_a H 0.7001 0.9583 0.9414 0.118 Uiso 0.5 1 calc R . . D 1
H11D_a H 0.6656 0.9812 0.8359 0.118 Uiso 0.5 1 calc R . . D 1
O6A_a O 0.637(3) 1.0507(8) 0.919(2) 0.118(5) Uani 0.5 1 d . . . D 1
N2B_b N 0.3900(12) 1.0133(4) 0.7971(12) 0.060(2) Uani 0.5 1 d . . . C 2
Cl4 Cl -0.004(4) 1.0129(18) 1.088(2) 0.190(8) Uiso 0.15 1 d . . . F -2
C29_a C -0.043(3) 0.9600(16) 0.967(3) 0.157(10) Uiso 0.35 1 d . . . E 1
H29A_a H -0.0013 0.9195 0.9583 0.188 Uiso 0.35 1 d R . . E 1
H29B_a H -0.1345 0.9536 0.9408 0.188 Uiso 0.35 1 d R . . E 1
C30 C -0.022(6) 1.029(3) 0.968(3) 0.124(18) Uiso 0.15 1 d . . . F -2
H30A H 0.0569 1.0483 0.9648 0.149 Uiso 0.15 1 d R . . F -2
H30B H -0.0917 1.0603 0.9405 0.149 Uiso 0.15 1 d R . . F -2
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'
Cl Cl 0.1484 0.1585 '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'
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
C2 C1 C6 117.7(4) . .
O1 C1 C2 120.1(4) . .
O1 C1 C6 122.1(4) . .
C1 C2 H2 119.6 . .
C3 C2 C1 120.8(4) . .
C3 C2 H2 119.6 . .
C2 C3 H3 119.1 . .
C4 C3 C2 121.7(5) . .
C4 C3 H3 119.1 . .
C3 C4 H4 120.9 . .
C5 C4 C3 118.2(5) . .
C5 C4 H4 120.9 . .
C4 C5 H5 118.6 . .
C4 C5 C6 122.7(5) . .
C6 C5 H5 118.6 . .
C1 C6 C7 125.1(4) . .
C5 C6 C1 118.7(4) . .
C5 C6 C7 116.2(4) . .
C6 C7 H7 116.7 . .
N1 C7 C6 126.5(4) . .
N1 C7 H7 116.7 . .
H8AA_a C8 H8AB_a 109.5 . .
H8BC_b C8 H8BD_b 109.4 . .
C9A_a C8 H8AA_a 110.4 . .
C9A_a C8 H8AB_a 110.2 . .
C9A_a C8 N1 106.8(5) . .
C9B_b C8 H8BC_b 109.0 . .
C9B_b C8 H8BD_b 109.8 . .
C9B_b C8 N1 110.3(5) . .
N1 C8 H8AA_a 109.6 . .
N1 C8 H8AB_a 110.3 . .
N1 C8 H8BC_b 109.5 . .
N1 C8 H8BD_b 108.8 . .
H10A_b C10B_b H10B_b 108.9 . .
C11B_b C10B_b H10A_b 110.8 . .
C11B_b C10B_b H10B_b 110.8 . .
C11B_b C10B_b N2B_b 104.7(13) . .
N2B_b C10B_b H10A_b 110.8 . .
N2B_b C10B_b H10B_b 110.8 . .
C10B_b C11B_b H11A_b 108.4 . .
C10B_b C11B_b H11B_b 108.4 . .
H11A_b C11B_b H11B_b 107.4 . .
O6B_b C11B_b C10B_b 116(2) . .
O6B_b C11B_b H11A_b 108.4 . .
O6B_b C11B_b H11B_b 108.4 . .
H12A_a C12B_a H12B_a 107.7 . .
C13B_a C12B_a H12A_a 108.8 . .
C13B_a C12B_a H12B_a 108.8 . .
O6A_a C12B_a H12A_a 108.8 . .
O6A_a C12B_a H12B_a 108.8 . .
O6A_a C12B_a C13B_a 114(2) . .
C12B_a C13B_a H13A_a 109.7 . .
C12B_a C13B_a H13B_a 109.7 . .
H13A_a C13B_a H13B_a 108.2 . .
N2A_a C13B_a C12B_a 110.0(14) . .
N2A_a C13B_a H13A_a 109.7 . .
N2A_a C13B_a H13B_a 109.7 . .
C15 C14 Ni1 173.0(3) . .
O3 C14 C15 120.8(4) . .
O3 C14 Ni1 59.3(2) . .
O3 C14 O2 119.1(4) . .
O2 C14 C15 119.9(4) . .
O2 C14 Ni1 59.9(2) . .
C16 C15 C14 121.0(4) . .
C20 C15 C14 120.2(4) . .
C20 C15 C16 118.8(4) . .
C15 C16 H16 119.8 . .
C17 C16 C15 120.4(4) . .
C17 C16 H16 119.8 . .
C16 C17 H17 119.9 . .
C18 C17 C16 120.1(5) . .
C18 C17 H17 119.9 . .
C17 C18 H18 120.1 . .
C17 C18 C19 119.8(5) . .
C19 C18 H18 120.1 . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.1(5) . .
C20 C19 H19 119.9 . .
C15 C20 C19 120.7(5) . .
C15 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
O4 C21 C22 115.9(4) . .
O5 C21 C22 118.3(4) 3_676 .
O5 C21 O4 125.8(4) 3_676 .
C23 C22 C21 119.9(4) . .
C27 C22 C21 120.6(4) . .
C27 C22 C23 119.6(4) . .
C22 C23 H23 120.6 . .
C22 C23 C24 118.8(6) . .
C24 C23 H23 120.6 . .
C23 C24 H24 120.2 . .
C25 C24 C23 119.7(6) . .
C25 C24 H24 120.2 . .
C24 C25 H25 119.5 . .
C26 C25 C24 120.9(6) . .
C26 C25 H25 119.5 . .
C25 C26 H26 119.9 . .
C25 C26 C27 120.2(6) . .
C27 C26 H26 119.9 . .
C22 C27 H27 119.6 . .
C26 C27 C22 120.8(6) . .
C26 C27 H27 119.6 . .
H28A C28 H28B 108.0 . .
Cl1 C28 H28A 109.4 . .
Cl1 C28 H28B 109.4 . .
Cl1 C28 Cl2 111.3(4) . .
Cl2 C28 H28A 109.4 . .
Cl2 C28 H28B 109.4 . .
C8 C9A_a H9AA_a 108.3 . .
C8 C9A_a H9AB_a 108.2 . .
C8 C9A_a N2A_a 113.5(9) . .
H9AA_a C9A_a H9AB_a 109.4 . .
N2A_a C9A_a H9AA_a 110.4 . .
N2A_a C9A_a H9AB_a 106.9 . .
C8 C9B_b H9BA_b 108.3 . .
C8 C9B_b H9BB_b 109.1 . .
C8 C9B_b N2B_b 114.1(8) . .
H9BA_b C9B_b H9BB_b 109.5 . .
N2B_b C9B_b H9BA_b 109.5 . .
N2B_b C9B_b H9BB_b 106.4 . .
C7 N1 C8 120.3(4) . .
C7 N1 Ni1 125.5(3) . .
C8 N1 Ni1 114.0(3) . .
C13B_a N2A_a C9A_a 106.4(10) . .
C13B_a N2A_a Ni1 112.6(10) . .
C9A_a N2A_a Ni1 102.5(8) . .
C10A_a N2A_a C13B_a 105.0(13) . .
C10A_a N2A_a C9A_a 108.8(10) . .
C10A_a N2A_a Ni1 120.7(9) . .
N1 Ni1 C14 131.27(14) . .
N1 Ni1 N2A_a 82.4(3) . .
N1 Ni1 O1 91.11(13) . .
N1 Ni1 O3 101.16(13) . .
N1 Ni1 O2 161.00(13) . .
N1 Ni1 O4 96.33(13) . .
N1 Ni1 N2B_b 83.4(3) . .
N2A_a Ni1 C14 93.2(3) . .
O1 Ni1 C14 86.95(12) . .
O1 Ni1 N2A_a 171.4(3) . .
O1 Ni1 O3 91.35(11) . .
O1 Ni1 O2 81.70(10) . .
O1 Ni1 N2B_b 170.4(3) . .
O3 Ni1 C14 30.39(11) . .
O3 Ni1 N2A_a 84.5(3) . .
O3 Ni1 O2 61.72(10) . .
O3 Ni1 N2B_b 97.4(3) . .
O2 Ni1 C14 31.35(11) . .
O2 Ni1 N2A_a 102.8(3) . .
O2 Ni1 N2B_b 105.9(3) . .
O4 Ni1 C14 132.32(13) . .
O4 Ni1 N2A_a 96.3(3) . .
O4 Ni1 O1 89.90(11) . .
O4 Ni1 O3 162.44(12) . .
O4 Ni1 O2 101.19(11) . .
O4 Ni1 N2B_b 83.0(3) . .
N2B_b Ni1 C14 102.6(3) . .
O1 Ni2 O1 180.0 3_676 .
O1 Ni2 O2 98.75(10) 3_676 .
O1 Ni2 O2 81.25(10) . .
O1 Ni2 O2 98.75(10) . 3_676
O1 Ni2 O2 81.25(10) 3_676 3_676
O2 Ni2 O2 180.0 3_676 .
O5 Ni2 O1 90.13(10) . .
O5 Ni2 O1 90.14(10) 3_676 3_676
O5 Ni2 O1 89.87(10) 3_676 .
O5 Ni2 O1 89.86(10) . 3_676
O5 Ni2 O2 88.24(10) 3_676 3_676
O5 Ni2 O2 91.76(10) 3_676 .
O5 Ni2 O2 91.76(10) . 3_676
O5 Ni2 O2 88.24(10) . .
O5 Ni2 O5 180.0 3_676 .
C1 O1 Ni1 125.9(2) . .
C1 O1 Ni2 135.2(2) . .
Ni1 O1 Ni2 96.65(11) . .
C12A_b O6B_b C11B_b 107(2) . .
C14 O3 Ni1 90.3(2) . .
C14 O2 Ni1 88.8(2) . .
C14 O2 Ni2 120.9(2) . .
Ni2 O2 Ni1 90.47(10) . .
C21 O4 Ni1 124.6(2) . .
C21 O5 Ni2 131.3(2) 3_676 .
C29_a Cl3_a C29_a 67.8(17) . 3_577
H13C_b C13A_b H13D_b 107.7 . .
C12A_b C13A_b H13C_b 108.9 . .
C12A_b C13A_b H13D_b 108.9 . .
C12A_b C13A_b N2B_b 113.3(12) . .
N2B_b C13A_b H13C_b 108.9 . .
N2B_b C13A_b H13D_b 108.9 . .
N2A_a C10A_a H10C_a 108.1 . .
N2A_a C10A_a H10D_a 108.1 . .
N2A_a C10A_a C11A_a 116.8(14) . .
H10C_a C10A_a H10D_a 107.3 . .
C11A_a C10A_a H10C_a 108.1 . .
C11A_a C10A_a H10D_a 108.1 . .
O6B_b C12A_b C13A_b 106(2) . .
O6B_b C12A_b H12C_b 110.5 . .
O6B_b C12A_b H12D_b 110.5 . .
C13A_b C12A_b H12C_b 110.5 . .
C13A_b C12A_b H12D_b 110.5 . .
H12C_b C12A_b H12D_b 108.7 . .
C10A_a C11A_a H11C_a 109.3 . .
C10A_a C11A_a H11D_a 109.3 . .
H11C_a C11A_a H11D_a 108.0 . .
O6A_a C11A_a C10A_a 112(2) . .
O6A_a C11A_a H11C_a 109.3 . .
O6A_a C11A_a H11D_a 109.3 . .
C11A_a O6A_a C12B_a 110(2) . .
C10B_b N2B_b C9B_b 113.4(12) . .
C10B_b N2B_b Ni1 113.3(8) . .
C9B_b N2B_b Ni1 97.3(8) . .
C13A_b N2B_b C10B_b 110.3(13) . .
C13A_b N2B_b C9B_b 106.2(8) . .
C13A_b N2B_b Ni1 115.6(10) . .
Cl3_a C29_a Cl3_a 112.2(17) . 3_577
Cl3_a C29_a C29_a 54.7(17) 3_577 3_577
Cl3_a C29_a C29_a 57.5(17) . 3_577
Cl3_a C29_a H29A_a 109.1 3_577 .
Cl3_a C29_a H29A_a 109.6 . .
Cl3_a C29_a H29B_a 108.8 3_577 .
Cl3_a C29_a H29B_a 108.9 . .
C29_a C29_a H29A_a 126.5 3_577 .
C29_a C29_a H29B_a 125.4 3_577 .
H29A_a C29_a H29B_a 108.1 . .
Cl5 C30 H30A 106.3 . .
Cl5 C30 H30B 109.2 . .
Cl4 C30 Cl5 114(4) . .
Cl4 C30 H30A 109.0 . .
Cl4 C30 H30B 109.8 . .
H30A C30 H30B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.403(6) .
C1 C6 1.411(6) .
C1 O1 1.318(4) .
C2 H2 0.9300 .
C2 C3 1.376(6) .
C3 H3 0.9300 .
C3 C4 1.376(7) .
C4 H4 0.9300 .
C4 C5 1.353(7) .
C5 H5 0.9300 .
C5 C6 1.406(6) .
C6 C7 1.435(6) .
C7 H7 0.9300 .
C7 N1 1.284(6) .
C8 H8AA_a 0.9703 .
C8 H8AB_a 0.9698 .
C8 H8BC_b 0.9704 .
C8 H8BD_b 0.9699 .
C8 C9A_a 1.438(11) .
C8 C9B_b 1.441(11) .
C8 N1 1.463(6) .
C10B_b H10A_b 0.9700 .
C10B_b H10B_b 0.9700 .
C10B_b C11B_b 1.488(14) .
C10B_b N2B_b 1.500(13) .
C11B_b H11A_b 0.9700 .
C11B_b H11B_b 0.9700 .
C11B_b O6B_b 1.424(14) .
C12B_a H12A_a 0.9700 .
C12B_a H12B_a 0.9700 .
C12B_a C13B_a 1.496(14) .
C12B_a O6A_a 1.417(15) .
C13B_a H13A_a 0.9700 .
C13B_a H13B_a 0.9700 .
C13B_a N2A_a 1.494(11) .
C14 C15 1.470(6) .
C14 Ni1 2.481(4) .
C14 O3 1.255(5) .
C14 O2 1.291(4) .
C15 C16 1.384(6) .
C15 C20 1.375(6) .
C16 H16 0.9300 .
C16 C17 1.379(7) .
C17 H17 0.9300 .
C17 C18 1.370(7) .
C18 H18 0.9300 .
C18 C19 1.373(8) .
C19 H19 0.9300 .
C19 C20 1.377(7) .
C20 H20 0.9300 .
C21 C22 1.504(5) .
C21 O4 1.262(5) .
C21 O5 1.251(5) 3_676
C22 C23 1.378(6) .
C22 C27 1.378(6) .
C23 H23 0.9300 .
C23 C24 1.398(7) .
C24 H24 0.9300 .
C24 C25 1.376(10) .
C25 H25 0.9300 .
C25 C26 1.337(9) .
C26 H26 0.9300 .
C26 C27 1.364(7) .
C27 H27 0.9300 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 Cl1 1.675(7) .
C28 Cl2 1.680(8) .
C9A_a H9AA_a 0.9701 .
C9A_a H9AB_a 0.9702 .
C9A_a N2A_a 1.496(13) .
C9B_b H9BA_b 0.9699 .
C9B_b H9BB_b 0.9702 .
C9B_b N2B_b 1.512(13) .
N1 Ni1 1.968(4) .
N2A_a Ni1 2.185(17) .
N2A_a C10A_a 1.490(13) .
Ni1 O1 2.017(3) .
Ni1 O3 2.134(3) .
Ni1 O2 2.146(3) .
Ni1 O4 1.997(3) .
Ni1 N2B_b 2.269(16) .
Ni2 O1 2.051(3) .
Ni2 O1 2.050(3) 3_676
Ni2 O2 2.133(2) .
Ni2 O2 2.133(2) 3_676
Ni2 O5 2.021(2) 3_676
Ni2 O5 2.021(2) .
O6B_b C12A_b 1.409(15) .
O5 C21 1.251(5) 3_676
Cl3_a C29_a 1.71(3) .
Cl3_a C29_a 1.77(3) 3_577
Cl5 C30 1.78(4) .
C13A_b H13C_b 0.9700 .
C13A_b H13D_b 0.9700 .
C13A_b C12A_b 1.477(14) .
C13A_b N2B_b 1.493(12) .
C10A_a H10C_a 0.9700 .
C10A_a H10D_a 0.9700 .
C10A_a C11A_a 1.499(14) .
C12A_b H12C_b 0.9700 .
C12A_b H12D_b 0.9700 .
C11A_a H11C_a 0.9700 .
C11A_a H11D_a 0.9700 .
C11A_a O6A_a 1.414(14) .
Cl4 C30 1.78(4) .
C29_a Cl3_a 1.77(3) 3_577
C29_a C29_a 1.94(6) 3_577
C29_a H29A_a 0.9601 .
C29_a H29B_a 0.9600 .
C30 H30A 0.9699 .
C30 H30B 0.9699 .
