#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/21/8102189.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_8102189
loop_
_publ_author_name
'Li, Ren-Tao'
'Jiang, Wen-Jun'
'Li, Xiao-Xiang'
'Cai, Tie-Jun'
'Deng, Qian'
'Peng, Zhen-Shan'
'Huang, Ming-Zhong'
_publ_section_title
;
Crystal structure of tris(1,10-phenanthroline-5,6-dione)nickel(II) 
diperchlorate, [Ni(C₁₂H₆N₂O₂)₃][ClO₄]₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              395
_journal_page_last               397
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     '[Ni(C12H6N2O2)3][ClO4]2'
_chemical_formula_sum            'C36 H18 Cl2 N6 Ni O14'
_chemical_formula_weight         888.17
_chemical_name_common
;
tris(1,10-phenanthroline-5,6-dione)-nickel diperchlorate
;
_chemical_name_systematic
; 
 tris(1,10-phenanthroline-5,6-dione)nickel(II) diperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5035(9)
_cell_length_b                   17.8918(15)
_cell_length_c                   18.7366(15)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.05
_cell_volume                     3515.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.40
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD'
_diffrn_measurement_method       omega
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29755
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8656
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0788P)²+0.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                4944
_reflns_number_total             8656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2111.cff
_cod_data_source_block           tref
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102189
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.68915(4) 0.21590(3) 0.10528(2) 0.03968(16) Uani 1 4 e d . . .
Cl1 Cl 0.17641(14) 0.12492(10) 0.02175(8) 0.0911(5) Uani 1 4 e d D . .
Cl2 Cl 0.77502(11) 0.52093(6) 0.12995(6) 0.0624(3) Uani 1 4 e d D . .
O1 O 0.8751(4) 0.1268(2) -0.20767(17) 0.0964(13) Uani 1 4 e d . . .
O2 O 1.0177(4) 0.2499(2) -0.17593(18) 0.0924(12) Uani 1 4 e d . . .
O3 O 0.1460(3) 0.2355(2) 0.2491(2) 0.0938(12) Uani 1 4 e d . . .
O4 O 0.1369(3) 0.3575(3) 0.1649(2) 0.1086(14) Uani 1 4 e d . . .
O5 O 1.0233(3) 0.22427(18) 0.40764(16) 0.0725(9) Uani 1 4 e d . . .
O6 O 1.0864(3) 0.0870(2) 0.35619(16) 0.0745(9) Uani 1 4 e d . . .
O7A O 0.2002(11) 0.0564(5) 0.0531(6) 0.170(5) Uani 0.608(7) 4 e d PDU A 1
O8A O 0.1167(5) 0.1726(3) 0.0778(3) 0.081(2) Uani 0.608(7) 4 e d PDU A 1
O9A O 0.2905(8) 0.1628(6) 0.0089(5) 0.144(4) Uani 0.608(7) 4 e d PDU A 1
O10A O 0.0956(8) 0.1241(5) -0.0398(4) 0.095(3) Uani 0.608(7) 4 e d PDU A 1
O7B O 0.1908(16) 0.0930(9) 0.0869(6) 0.181(8) Uani 0.392(7) 4 e d PDU A 2
O8B O 0.2288(13) 0.1939(5) 0.0083(8) 0.130(6) Uani 0.392(7) 4 e d PDU A 2
O9B O 0.2643(10) 0.0759(6) -0.0198(6) 0.133(5) Uani 0.392(7) 4 e d PDU A 2
O10B O 0.0593(9) 0.1108(9) -0.0141(6) 0.089(4) Uani 0.392(7) 4 e d PDU A 2
O11A O 0.7869(9) 0.4962(5) 0.2024(3) 0.108(3) Uani 0.608(7) 4 e d PDU A 1
O12A O 0.9012(7) 0.5155(4) 0.1048(5) 0.112(3) Uani 0.608(7) 4 e d PDU A 1
O13A O 0.6894(9) 0.4786(5) 0.0909(5) 0.133(4) Uani 0.608(7) 4 e d PDU A 1
O11B O 0.8553(10) 0.4800(6) 0.1769(6) 0.091(4) Uani 0.392(7) 4 e d PDU A 2
O12B O 0.8079(12) 0.5099(6) 0.0578(4) 0.092(4) Uani 0.392(7) 4 e d PDU A 2
O13B O 0.6499(8) 0.4871(6) 0.1310(6) 0.081(3) Uani 0.392(7) 4 e d PDU A 2
O14 O 0.7502(4) 0.59804(18) 0.1364(2) 0.0919(12) Uani 1 4 e d . A .
N1 N 0.6634(3) 0.16027(18) 0.00799(16) 0.0480(8) Uani 1 4 e d . . .
N2 N 0.8221(3) 0.27089(17) 0.04547(16) 0.0445(7) Uani 1 4 e d . . .
N3 N 0.5412(3) 0.29147(17) 0.08275(15) 0.0429(7) Uani 1 4 e d . . .
N4 N 0.5390(3) 0.16546(18) 0.15782(16) 0.0456(7) Uani 1 4 e d . . .
N5 N 0.7481(3) 0.26525(16) 0.20209(15) 0.0393(7) Uani 1 4 e d . . .
N6 N 0.8247(3) 0.13757(16) 0.14530(15) 0.0404(7) Uani 1 4 e d . . .
C1 C 0.5763(5) 0.1086(2) -0.0106(2) 0.0613(12) Uani 1 4 e d . . .
H1A H 0.5137 0.0976 0.0209 0.074 Uiso 1 4 e calc R . .
C2 C 0.5752(6) 0.0704(3) -0.0753(3) 0.0776(15) Uani 1 4 e d . . .
H2A H 0.5122 0.0353 -0.0874 0.093 Uiso 1 4 e calc R . .
C3 C 0.6705(6) 0.0859(3) -0.1214(3) 0.0791(15) Uani 1 4 e d . . .
H3A H 0.6745 0.0594 -0.1639 0.095 Uiso 1 4 e calc R . .
C4 C 0.7591(5) 0.1407(2) -0.1040(2) 0.0597(11) Uani 1 4 e d . . .
C5 C 0.8601(5) 0.1605(3) -0.1520(2) 0.0691(14) Uani 1 4 e d . . .
C6 C 0.9429(5) 0.2285(3) -0.1339(2) 0.0647(13) Uani 1 4 e d . . .
C7 C 0.9269(4) 0.2666(2) -0.0648(2) 0.0559(11) Uani 1 4 e d . . .
C8 C 0.9981(4) 0.3297(3) -0.0449(3) 0.0674(13) Uani 1 4 e d . . .
H8B H 1.0579 0.3489 -0.0747 0.081 Uiso 1 4 e calc R . .
C9 C 0.9782(4) 0.3628(3) 0.0190(3) 0.0658(12) Uani 1 4 e d . . .
H9B H 1.0220 0.4062 0.0326 0.079 Uiso 1 4 e calc R . .
C10 C 0.8920(4) 0.3311(2) 0.0635(2) 0.0542(10) Uani 1 4 e d . . .
H10B H 0.8824 0.3528 0.1080 0.065 Uiso 1 4 e calc R . .
C11 C 0.7515(4) 0.1774(2) -0.03867(19) 0.0466(9) Uani 1 4 e d . . .
C12 C 0.8376(4) 0.2395(2) -0.01857(19) 0.0446(9) Uani 1 4 e d . . .
C13 C 0.5422(4) 0.1015(2) 0.1958(2) 0.0553(10) Uani 1 4 e d . . .
H13A H 0.6135 0.0709 0.1939 0.066 Uiso 1 4 e calc R . .
C14 C 0.4447(4) 0.0790(3) 0.2372(2) 0.0617(12) Uani 1 4 e d . . .
H14B H 0.4501 0.0343 0.2626 0.074 Uiso 1 4 e calc R . .
C15 C 0.3401(4) 0.1241(3) 0.2401(2) 0.0623(12) Uani 1 4 e d . . .
H15A H 0.2731 0.1101 0.2676 0.075 Uiso 1 4 e calc R . .
C16 C 0.3335(4) 0.1906(3) 0.2020(2) 0.0541(10) Uani 1 4 e d . . .
C17 C 0.2267(4) 0.2431(3) 0.2064(2) 0.0620(12) Uani 1 4 e d . . .
C18 C 0.2231(4) 0.3140(3) 0.1610(3) 0.0683(13) Uani 1 4 e d . . .
C19 C 0.3335(4) 0.3276(3) 0.1162(2) 0.0559(11) Uani 1 4 e d . . .
C20 C 0.3372(4) 0.3897(3) 0.0713(3) 0.0640(12) Uani 1 4 e d . . .
H20A H 0.2691 0.4230 0.0678 0.077 Uiso 1 4 e calc R . .
C21 C 0.4413(4) 0.4013(3) 0.0325(2) 0.0630(12) Uani 1 4 e d . . .
H21A H 0.4442 0.4416 0.0013 0.076 Uiso 1 4 e calc R . .
C22 C 0.5431(4) 0.3518(2) 0.0405(2) 0.0494(9) Uani 1 4 e d . . .
H22A H 0.6154 0.3609 0.0156 0.059 Uiso 1 4 e calc R . .
C23 C 0.4358(4) 0.2786(2) 0.11878(19) 0.0447(9) Uani 1 4 e d . . .
C24 C 0.4358(4) 0.2097(2) 0.16088(19) 0.0467(9) Uani 1 4 e d . . .
C25 C 0.7082(4) 0.3303(2) 0.2289(2) 0.0455(9) Uani 1 4 e d . . .
H25A H 0.6522 0.3596 0.2006 0.055 Uiso 1 4 e calc R . .
C26 C 0.7463(4) 0.3554(2) 0.2960(2) 0.0562(10) Uani 1 4 e d . . .
H26A H 0.7164 0.4007 0.3127 0.067 Uiso 1 4 e calc R . .
C27 C 0.8291(4) 0.3128(2) 0.3381(2) 0.0531(10) Uani 1 4 e d . . .
H27A H 0.8545 0.3282 0.3842 0.064 Uiso 1 4 e calc R . .
C28 C 0.8746(3) 0.2463(2) 0.31102(18) 0.0434(9) Uani 1 4 e d . . .
C29 C 0.9707(4) 0.2015(2) 0.3523(2) 0.0516(10) Uani 1 4 e d . . .
C30 C 1.0114(4) 0.1261(2) 0.3219(2) 0.0511(10) Uani 1 4 e d . . .
C31 C 0.9591(4) 0.1056(2) 0.24928(19) 0.0445(9) Uani 1 4 e d . . .
C32 C 0.9951(4) 0.0401(2) 0.2167(2) 0.0539(10) Uani 1 4 e d . . .
H32A H 1.0507 0.0070 0.2408 0.065 Uiso 1 4 e calc R . .
C33 C 0.9478(4) 0.0245(2) 0.1485(2) 0.0548(10) Uani 1 4 e d . . .
H33A H 0.9722 -0.0186 0.1252 0.066 Uiso 1 4 e calc R . .
C34 C 0.8630(4) 0.0744(2) 0.1152(2) 0.0485(9) Uani 1 4 e d . . .
H34A H 0.8307 0.0633 0.0691 0.058 Uiso 1 4 e calc R . .
C35 C 0.8740(3) 0.1536(2) 0.21176(18) 0.0388(8) Uani 1 4 e d . . .
C36 C 0.8311(3) 0.22391(19) 0.24336(18) 0.0375(8) Uani 1 4 e d . . .
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
N5 Ni1 N1 169.88(12) . . ?
N5 Ni1 N3 94.66(11) . . ?
N1 Ni1 N3 94.36(12) . . ?
N5 Ni1 N2 95.39(12) . . ?
N1 Ni1 N2 79.15(12) . . ?
N3 Ni1 N2 95.73(12) . . ?
N5 Ni1 N6 79.13(11) . . ?
N1 Ni1 N6 92.52(12) . . ?
N3 Ni1 N6 170.07(11) . . ?
N2 Ni1 N6 92.59(12) . . ?
N5 Ni1 N4 88.11(11) . . ?
N1 Ni1 N4 98.17(12) . . ?
N3 Ni1 N4 78.64(12) . . ?
N2 Ni1 N4 173.63(12) . . ?
N6 Ni1 N4 93.31(12) . . ?
O7B Cl1 O7A 39.4(7) . . ?
O7B Cl1 O8B 121.3(8) . . ?
O7A Cl1 O8B 144.1(8) . . ?
O7B Cl1 O10B 114.2(8) . . ?
O7A Cl1 O10B 100.3(9) . . ?
O8B Cl1 O10B 115.2(8) . . ?
O7B Cl1 O10A 140.9(8) . . ?
O7A Cl1 O10A 115.5(6) . . ?
O8B Cl1 O10A 95.1(8) . . ?
O10B Cl1 O10A 28.1(6) . . ?
O7B Cl1 O9A 107.9(9) . . ?
O7A Cl1 O9A 111.5(6) . . ?
O8B Cl1 O9A 35.6(6) . . ?
O10B Cl1 O9A 137.9(7) . . ?
O10A Cl1 O9A 110.3(5) . . ?
O7B Cl1 O8A 69.0(8) . . ?
O7A Cl1 O8A 106.1(5) . . ?
O8B Cl1 O8A 79.0(7) . . ?
O10B Cl1 O8A 92.6(6) . . ?
O10A Cl1 O8A 108.8(4) . . ?
O9A Cl1 O8A 103.8(5) . . ?
O7B Cl1 O9B 100.3(8) . . ?
O7A Cl1 O9B 66.7(6) . . ?
O8B Cl1 O9B 99.3(7) . . ?
O10B Cl1 O9B 101.3(7) . . ?
O10A Cl1 O9B 85.9(6) . . ?
O9A Cl1 O9B 69.0(6) . . ?
O8A Cl1 O9B 165.2(5) . . ?
O13A Cl2 O11B 113.9(6) . . ?
O13A Cl2 O14 118.2(5) . . ?
O11B Cl2 O14 124.7(5) . . ?
O13A Cl2 O11A 111.0(6) . . ?
O11B Cl2 O11A 38.6(5) . . ?
O14 Cl2 O11A 103.2(4) . . ?
O13A Cl2 O12B 66.5(6) . . ?
O11B Cl2 O12B 110.7(6) . . ?
O14 Cl2 O12B 105.9(4) . . ?
O11A Cl2 O12B 147.7(5) . . ?
O13A Cl2 O12A 112.4(5) . . ?
O11B Cl2 O12A 68.6(6) . . ?
O14 Cl2 O12A 105.9(3) . . ?
O11A Cl2 O12A 105.1(5) . . ?
O12B Cl2 O12A 53.2(5) . . ?
O13A Cl2 O13B 37.0(5) . . ?
O11B Cl2 O13B 106.7(6) . . ?
O14 Cl2 O13B 103.6(5) . . ?
O11A Cl2 O13B 83.4(6) . . ?
O12B Cl2 O13B 103.1(6) . . ?
O12A Cl2 O13B 146.4(5) . . ?
C1 N1 C11 118.4(4) . . ?
C1 N1 Ni1 127.8(3) . . ?
C11 N1 Ni1 113.7(3) . . ?
C10 N2 C12 118.0(3) . . ?
C10 N2 Ni1 128.3(3) . . ?
C12 N2 Ni1 113.7(3) . . ?
C22 N3 C23 118.3(3) . . ?
C22 N3 Ni1 127.3(3) . . ?
C23 N3 Ni1 114.3(2) . . ?
C24 N4 C13 118.2(3) . . ?
C24 N4 Ni1 113.2(2) . . ?
C13 N4 Ni1 127.8(3) . . ?
C25 N5 C36 117.7(3) . . ?
C25 N5 Ni1 127.6(2) . . ?
C36 N5 Ni1 114.6(2) . . ?
C34 N6 C35 117.4(3) . . ?
C34 N6 Ni1 128.9(3) . . ?
C35 N6 Ni1 113.7(2) . . ?
N1 C1 C2 122.6(5) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C11 118.0(4) . . ?
C3 C4 C5 121.9(4) . . ?
C11 C4 C5 120.1(4) . . ?
O1 C5 C4 122.4(5) . . ?
O1 C5 C6 118.9(5) . . ?
C4 C5 C6 118.6(4) . . ?
O2 C6 C7 122.4(5) . . ?
O2 C6 C5 119.6(4) . . ?
C7 C6 C5 118.0(4) . . ?
C8 C7 C12 119.0(4) . . ?
C8 C7 C6 121.3(4) . . ?
C12 C7 C6 119.7(4) . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 H8B 120.7 . . ?
C7 C8 H8B 120.7 . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H9B 120.3 . . ?
C10 C9 H9B 120.3 . . ?
N2 C10 C9 123.1(4) . . ?
N2 C10 H10B 118.5 . . ?
C9 C10 H10B 118.5 . . ?
N1 C11 C4 122.7(4) . . ?
N1 C11 C12 116.3(3) . . ?
C4 C11 C12 121.0(4) . . ?
N2 C12 C7 121.9(4) . . ?
N2 C12 C11 116.1(3) . . ?
C7 C12 C11 121.9(4) . . ?
N4 C13 C14 123.2(4) . . ?
N4 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 H14B 120.8 . . ?
C13 C14 H14B 120.8 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C24 118.4(4) . . ?
C15 C16 C17 122.3(4) . . ?
C24 C16 C17 119.2(4) . . ?
O3 C17 C16 122.3(5) . . ?
O3 C17 C18 117.9(5) . . ?
C16 C17 C18 119.6(4) . . ?
O4 C18 C19 123.0(5) . . ?
O4 C18 C17 119.8(4) . . ?
C19 C18 C17 117.1(4) . . ?
C23 C19 C20 118.4(4) . . ?
C23 C19 C18 120.3(4) . . ?
C20 C19 C18 121.3(4) . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
N3 C22 C21 122.7(4) . . ?
N3 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
N3 C23 C19 122.1(4) . . ?
N3 C23 C24 116.1(3) . . ?
C19 C23 C24 121.8(4) . . ?
N4 C24 C16 121.7(4) . . ?
N4 C24 C23 116.5(3) . . ?
C16 C24 C23 121.8(4) . . ?
N5 C25 C26 123.0(4) . . ?
N5 C25 H25A 118.5 . . ?
C26 C25 H25A 118.5 . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 119.1(4) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C36 C28 C27 118.8(4) . . ?
C36 C28 C29 120.2(4) . . ?
C27 C28 C29 120.9(3) . . ?
O5 C29 C28 121.9(4) . . ?
O5 C29 C30 119.3(4) . . ?
C28 C29 C30 118.7(3) . . ?
O6 C30 C31 122.7(4) . . ?
O6 C30 C29 119.8(4) . . ?
C31 C30 C29 117.5(3) . . ?
C32 C31 C35 118.7(3) . . ?
C32 C31 C30 121.2(4) . . ?
C35 C31 C30 120.1(3) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 118.5(4) . . ?
C32 C33 H33A 120.8 . . ?
C34 C33 H33A 120.8 . . ?
N6 C34 C33 123.9(4) . . ?
N6 C34 H34A 118.1 . . ?
C33 C34 H34A 118.1 . . ?
N6 C35 C31 122.1(3) . . ?
N6 C35 C36 116.2(3) . . ?
C31 C35 C36 121.6(3) . . ?
N5 C36 C28 122.2(3) . . ?
N5 C36 C35 116.1(3) . . ?
C28 C36 C35 121.6(3) . . ?
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 N5 2.079(3) . ?
Ni1 N1 2.080(3) . ?
Ni1 N3 2.084(3) . ?
Ni1 N2 2.088(3) . ?
Ni1 N6 2.104(3) . ?
Ni1 N4 2.111(3) . ?
Cl1 O7B 1.348(9) . ?
Cl1 O7A 1.377(6) . ?
Cl1 O8B 1.380(8) . ?
Cl1 O10B 1.389(8) . ?
Cl1 O10A 1.390(6) . ?
Cl1 O9A 1.410(7) . ?
Cl1 O8A 1.517(5) . ?
Cl1 O9B 1.520(8) . ?
Cl2 O13A 1.357(6) . ?
Cl2 O11B 1.390(8) . ?
Cl2 O14 1.411(3) . ?
Cl2 O11A 1.426(6) . ?
Cl2 O12B 1.428(7) . ?
Cl2 O12A 1.435(6) . ?
Cl2 O13B 1.448(7) . ?
O1 C5 1.223(5) . ?
O2 C6 1.207(5) . ?
O3 C17 1.207(5) . ?
O4 C18 1.199(5) . ?
O5 C29 1.216(5) . ?
O6 C30 1.209(4) . ?
N1 C1 1.333(5) . ?
N1 C11 1.345(5) . ?
N2 C10 1.336(5) . ?
N2 C12 1.344(4) . ?
N3 C22 1.339(5) . ?
N3 C23 1.350(5) . ?
N4 C24 1.346(5) . ?
N4 C13 1.347(5) . ?
N5 C25 1.344(5) . ?
N5 C36 1.351(4) . ?
N6 C34 1.336(5) . ?
N6 C35 1.351(4) . ?
C1 C2 1.391(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.388(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.377(7) . ?
C3 H3A 0.9300 . ?
C4 C11 1.396(5) . ?
C4 C5 1.473(7) . ?
C5 C6 1.523(7) . ?
C6 C7 1.482(6) . ?
C7 C8 1.393(7) . ?
C7 C12 1.400(5) . ?
C8 C9 1.363(6) . ?
C8 H8B 0.9300 . ?
C9 C10 1.388(6) . ?
C9 H9B 0.9300 . ?
C10 H10B 0.9300 . ?
C11 C12 1.468(6) . ?
C13 C14 1.381(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.367(6) . ?
C14 H14B 0.9300 . ?
C15 C16 1.387(6) . ?
C15 H15A 0.9300 . ?
C16 C24 1.401(5) . ?
C16 C17 1.470(6) . ?
C17 C18 1.528(7) . ?
C18 C19 1.491(6) . ?
C19 C23 1.387(5) . ?
C19 C20 1.395(6) . ?
C20 C21 1.363(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.390(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.463(5) . ?
C25 C26 1.373(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.370(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.389(6) . ?
C27 H27A 0.9300 . ?
C28 C36 1.381(5) . ?
C28 C29 1.473(5) . ?
C29 C30 1.536(6) . ?
C30 C31 1.482(5) . ?
C31 C32 1.384(6) . ?
C31 C35 1.399(5) . ?
C32 C33 1.372(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.383(5) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.473(5) . ?
