#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:32:50 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/13/7231399.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_7231399
loop_
_publ_author_name
'Sensharma, Debobroto'
'Wix, Paul'
'Kathalikkattil, Amal Cherian'
'Schmitt, Wolfgang'
_publ_section_title
;
 Passing it up the ranks: hierarchical ion-size dependent supramolecular
 response in 1D coordination polymers
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5127
_journal_paper_doi               10.1039/C8CE01211C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety
'C45 H28 N1.82 Ni0.3 O3.79, N4.18 Ni0.7 O2.21, C2.10 H4.90 N0.7 O0.7'
_chemical_formula_sum            'C47.1 H32.9 N6.7 Ni O6.7'
_chemical_formula_weight         858.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-08 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.923(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.7205(18)
_cell_length_b                   17.3089(6)
_cell_length_c                   15.8202(7)
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.67
_cell_measurement_theta_min      2.830
_cell_volume                     8550.9(7)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_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       'DUO Kappa 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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53655
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.575
_diffrn_reflns_theta_min         2.830
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 50928 reflections, Rint = 0.5140
 (4350 with I > 3sig(I), Rint = 0.3325)
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         7864
_refine_ls_number_restraints     2069
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2742
_refine_ls_wR_factor_ref         0.3409
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3636
_reflns_number_total             7864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01211c2.cif
_cod_data_source_block           ack096b3_sq
_cod_depositor_comments
'Adding full bibliography for 7231397--7231400.cif.'
_cod_original_formula_sum        'C47.1 H32.9 N6.7 Ni1 O6.7'
_cod_database_code               7231399
_shelx_shelxl_version_number     2016/6
_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   0.947
_shelx_estimated_absorpt_t_min   0.845
_olex2_refinement_description
;
1. Shared sites
{N1A, N1B}
{C35A, C35}
2. Others
 Fixed Uiso: H5(0.197) H5A(0.195) H10B(0.133) H11B(0.143) H12B(0.148)
 H13B(0.135) H1A(0.095) H2A(0.106) H3A(0.109) H4A(0.103) H1B(0.107) H2B(0.116)
 H3B(0.12) H4B(0.115) H10A(0.128) H11A(0.136) H12A(0.139) H13A(0.134)
 H15A(0.119) H16A(0.114) H17A(0.115) H18A(0.111) H15B(0.129) H16B(0.123)
 H17B(0.126) H18B(0.108) H25(0.117) H24(0.118) H22(0.116) H21(0.119)
 H25A(0.127) H24A(0.125) H22A(0.13) H21A(0.128) H31(0.124) H29(0.125)
 H27(0.115) H27A(0.112) H31A(0.129) H29A(0.131) H37(0.1) H36(0.095) H34(0.108)
 H33(0.109) H33A(0.128) H34A(0.124) H36A(0.119) H37A(0.126) H40A(0.144)
 H41A(0.148) H43A(0.147) H44(0.163) H43(0.171) H41(0.154) H40(0.144) H44A(0.144)
 Fixed X: H5(0.826328) H5A(0.821624) H10B(0.289125) H11B(0.32692)
 H12B(0.401256) H13B(0.437799) H1A(0.463398) H2A(0.451141) H3A(0.380992)
 H4A(0.323101) H1B(0.465712) H2B(0.449632) H3B(0.37825) H4B(0.322946)
 H10A(0.297921) H11A(0.34711) H12A(0.419012) H13A(0.437502) H15A(0.149705)
 H16A(0.105251) H17A(0.133108) H18A(0.20542) H15B(0.153772) H16B(0.108126)
 H17B(0.132806) H18B(0.203406) H25(0.499143) H24(0.542472) H22(0.443525)
 H21(0.400194) H25A(0.500509) H24A(0.5427) H22A(0.437069) H21A(0.394877)
 H31(0.576245) H29(0.587619) H27(0.470102) H27A(0.476172) H31A(0.581689)
 H29A(0.591736) H37(0.554583) H36(0.520207) H34(0.427998) H33(0.462373)
 H33A(0.445631) H34A(0.412814) H36A(0.528991) H37A(0.561809) H40A(0.653332)
 H41A(0.729073) H43A(0.717499) H44(0.641019) H43(0.715733) H41(0.724799)
 H40(0.650084) H44A(0.64389)
 Fixed Y: H5(0.414192) H5A(0.442429) H10B(-0.106441) H11B(-0.089168) H12B(-
 0.072317) H13B(-0.072738) H1A(-0.105908) H2A(-0.110568) H3A(-0.111335) H4A(-
 0.107442) H1B(-0.107115) H2B(-0.121535) H3B(-0.130186) H4B(-0.124417) H10A(-
 0.127618) H11A(-0.093464) H12A(-0.082638) H13A(-0.080206) H15A(-0.197173)
 H16A(-0.20439) H17A(-0.179183) H18A(-0.146759) H15B(-0.19636) H16B(-0.204821)
 H17B(-0.177008) H18B(-0.144201) H25(0.08846) H24(0.198381) H22(0.317565)
 H21(0.207645) H25A(0.08096) H24A(0.192578) H22A(0.324066) H21A(0.212449)
 H31(0.286742) H29(0.519646) H27(0.420358) H27A(0.415682) H31A(0.282883)
 H29A(0.516297) H37(0.613704) H36(0.73376) H34(0.643146) H33(0.523089)
 H33A(0.51773) H34A(0.639255) H36A(0.741639) H37A(0.620113) H40A(0.483357)
 H41A(0.475842) H43A(0.289885) H44(0.301976) H43(0.291828) H41(0.480291)
 H40(0.49044) H44A(0.296991)
 Fixed Z: H5(0.706885) H5A(0.70202) H10B(0.361299) H11B(0.523875)
 H12B(0.59238) H13B(0.498309) H1A(0.179064) H2A(0.021473) H3A(-0.097841) H4A(-
 0.059565) H1B(0.145445) H2B(-0.013584) H3B(-0.126066) H4B(-0.07952)
 H10A(0.401347) H11A(0.55998) H12A(0.590724) H13A(0.47337) H15A(-0.138169)
 H16A(-0.062008) H17A(0.099232) H18A(0.184313) H15B(-0.183119) H16B(-0.109104)
 H17B(0.046418) H18B(0.137787) H25(0.315179) H24(0.366734) H22(0.37419)
 H21(0.322635) H25A(0.378561) H24A(0.424373) H22A(0.28476) H21A(0.238947)
 H31(0.424206) H29(0.449127) H27(0.341558) H27A(0.344039) H31A(0.479101)
 H29A(0.493436) H37(0.509089) H36(0.471639) H34(0.232579) H33(0.270027)
 H33A(0.338184) H34A(0.308458) H36A(0.397592) H37A(0.427317) H40A(0.464879)
 H41A(0.548054) H43A(0.702792) H44(0.415824) H43(0.485195) H41(0.644877)
 H40(0.575507) H44A(0.620985)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_exptl_crystal_mounting_method 'mounted in oil on a mitiGen loop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ni1A Ni 0.4078(5) -0.1002(10) 0.2938(8) 0.070(2) Uani 0.304(4) 1 d D U P A 1
Ni1B Ni 0.4096(2) -0.1006(5) 0.2657(3) 0.0766(12) Uani 0.696(4) 1 d D U P A 2
O1A O 0.4334(8) 0.0007(15) 0.3243(15) 0.082(4) Uani 0.304(4) 1 d D U P A 1
O1B O 0.4370(3) 0.0030(6) 0.2905(6) 0.080(2) Uani 0.696(4) 1 d D U P A 2
O2A O 0.3755(9) 0.0694(18) 0.2584(18) 0.092(6) Uani 0.304(4) 1 d . U P A 2
O2B O 0.3785(3) 0.0731(7) 0.2206(7) 0.091(3) Uani 0.696(4) 1 d . U P A 1
O3 O 0.4053(10) 0.780(2) 0.3049(17) 0.081(4) Uani 0.304(4) 1 d . U P A 2
O3A O 0.4073(4) 0.7782(8) 0.2730(7) 0.089(3) Uani 0.696(4) 1 d . U P A 1
O4 O 0.4649(14) 0.843(3) 0.361(3) 0.081(5) Uani 0.304(4) 1 d . U P A 2
O4A O 0.4679(5) 0.8393(12) 0.3411(10) 0.079(3) Uani 0.696(4) 1 d . U P A 1
O5 O 0.8025(14) 0.431(3) 0.667(4) 0.132(7) Uani 0.304(4) 1 d D U P A 2
H5 H 0.826328 0.414192 0.706885 0.197 Uiso 0.304(4) 1 d R . P A 2
O5A O 0.7955(5) 0.4381(10) 0.6652(15) 0.130(4) Uani 0.696(4) 1 d D U P A 1
H5A H 0.821624 0.442429 0.702020 0.195 Uiso 0.696(4) 1 d R . P A 1
O6 O 0.7908(6) 0.3229(12) 0.6066(18) 0.165(6) Uani 0.304(4) 1 d D U P A 2
O6A O 0.7969(2) 0.3281(4) 0.7514(6) 0.130(3) Uani 0.696(4) 1 d D U P A 1
N1A N 0.3840(12) -0.092(3) 0.380(3) 0.103(3) Uani 0.304(4) 1 d D U P A 1
N1B N 0.3852(4) -0.0898(12) 0.3739(9) 0.100(2) Uani 0.696(4) 1 d D U P A 2
C9B C 0.3410(4) -0.0999(9) 0.3332(6) 0.096(3) Uani 0.696(4) 1 d DG U P A 2
C10B C 0.3193(3) -0.0996(7) 0.3891(7) 0.111(3) Uani 0.696(4) 1 d G U P A 2
H10B H 0.289125 -0.106441 0.361299 0.133 Uiso 0.696(4) 1 calc R . P A 2
C11B C 0.3418(3) -0.0893(7) 0.4857(7) 0.119(3) Uani 0.696(4) 1 d G U P A 2
H11B H 0.326920 -0.089168 0.523875 0.143 Uiso 0.696(4) 1 calc R . P A 2
C12B C 0.3859(3) -0.0793(9) 0.5264(7) 0.124(3) Uani 0.696(4) 1 d G U P A 2
H12B H 0.401256 -0.072317 0.592380 0.148 Uiso 0.696(4) 1 calc R . P A 2
C13B C 0.4076(3) -0.0796(11) 0.4705(10) 0.112(3) Uani 0.696(4) 1 d G U P A 2
H13B H 0.437799 -0.072738 0.498309 0.135 Uiso 0.696(4) 1 calc R . P A 2
N2A N 0.3445(10) -0.0961(19) 0.2168(17) 0.071(3) Uani 0.304(4) 1 d . U P A 1
N2B N 0.3468(4) -0.0996(7) 0.1901(7) 0.072(2) Uani 0.696(4) 1 d . U P A 2
N4A N 0.2805(7) -0.1235(14) 0.2181(14) 0.076(3) Uani 0.304(4) 1 d . U P A 1
N4B N 0.2783(3) -0.1248(6) 0.1806(7) 0.080(2) Uani 0.696(4) 1 d . U P A 2
N5A N 0.2850(8) -0.1249(15) 0.0722(16) 0.076(3) Uani 0.304(4) 1 d . U P A 1
N5B N 0.2900(3) -0.1272(6) 0.0426(7) 0.080(2) Uani 0.696(4) 1 d . U P A 2
N6B N 0.2071(3) -0.1666(6) -0.0634(7) 0.107(2) Uani 0.696(4) 1 d . U P A 2
C1A C 0.4349(5) -0.1062(14) 0.1306(11) 0.079(3) Uani 0.304(4) 1 d . U P A 1
H1A H 0.463398 -0.105908 0.179064 0.095 Uiso 0.304(4) 1 calc R . P A 1
C2A C 0.4276(6) -0.1090(13) 0.0370(12) 0.088(3) Uani 0.304(4) 1 d G U P A 1
H2A H 0.451141 -0.110568 0.021473 0.106 Uiso 0.304(4) 1 calc R . P A 1
C3A C 0.3860(6) -0.1094(14) -0.0339(10) 0.091(3) Uani 0.304(4) 1 d G U P A 1
H3A H 0.380992 -0.111335 -0.097841 0.109 Uiso 0.304(4) 1 calc R . P A 1
C4A C 0.3516(5) -0.1071(15) -0.0111(13) 0.086(3) Uani 0.304(4) 1 d G U P A 1
H4A H 0.323101 -0.107442 -0.059565 0.103 Uiso 0.304(4) 1 calc R . P A 1
C5A C 0.3589(6) -0.1044(16) 0.0825(15) 0.088(3) Uani 0.304(4) 1 d G U P A 1
N3A N 0.4005(6) -0.1039(16) 0.1534(11) 0.079(3) Uani 0.304(4) 1 d G U P A 1
C5B C 0.3615(2) -0.1123(6) 0.0606(6) 0.082(2) Uani 0.696(4) 1 d . U P A 2
N3B N 0.4039(2) -0.1072(6) 0.1274(4) 0.0771(19) Uani 0.696(4) 1 d G U P A 2
C1B C 0.4367(2) -0.1106(6) 0.0998(5) 0.089(2) Uani 0.696(4) 1 d G U P A 2
H1B H 0.465712 -0.107115 0.145445 0.107 Uiso 0.696(4) 1 calc R . P A 2
C2B C 0.4272(2) -0.1192(6) 0.0053(5) 0.097(2) Uani 0.696(4) 1 d G U P A 2
H2B H 0.449632 -0.121535 -0.013584 0.116 Uiso 0.696(4) 1 calc R . P A 2
C3B C 0.3848(3) -0.1243(6) -0.0615(4) 0.100(3) Uani 0.696(4) 1 d G U P A 2
H3B H 0.378250 -0.130186 -0.126066 0.120 Uiso 0.696(4) 1 calc R . P A 2
C4B C 0.3519(2) -0.1209(6) -0.0339(5) 0.095(3) Uani 0.696(4) 1 d G U P A 2
H4B H 0.322946 -0.124417 -0.079520 0.115 Uiso 0.696(4) 1 calc R . P A 2
C6A C 0.3310(11) -0.1056(18) 0.128(2) 0.074(3) Uani 0.304(4) 1 d . U P A 1
C6B C 0.3298(4) -0.1128(7) 0.0979(7) 0.073(2) Uani 0.696(4) 1 d . U P A 2
C7A C 0.2661(10) -0.1317(17) 0.126(2) 0.074(3) Uani 0.304(4) 1 d . U P A 1
C7B C 0.2647(4) -0.1334(7) 0.0900(8) 0.078(2) Uani 0.696(4) 1 d . U P A 2
C8A C 0.3221(9) -0.1081(18) 0.2613(18) 0.072(3) Uani 0.304(4) 1 d . U P A 1
C8B C 0.3197(4) -0.1074(7) 0.2283(7) 0.078(2) Uani 0.696(4) 1 d . U P A 2
C9A C 0.3440(11) -0.099(3) 0.359(2) 0.097(3) Uani 0.304(4) 1 d D U P A 1
C10A C 0.3266(11) -0.1113(19) 0.420(2) 0.107(3) Uani 0.304(4) 1 d . U P A 1
H10A H 0.297921 -0.127618 0.401347 0.128 Uiso 0.304(4) 1 calc R . P A 1
C11A C 0.3558(10) -0.097(2) 0.511(2) 0.114(4) Uani 0.304(4) 1 d . U P A 1
H11A H 0.347110 -0.093464 0.559980 0.136 Uiso 0.304(4) 1 calc R . P A 1
C12A C 0.3975(11) -0.088(2) 0.528(3) 0.116(4) Uani 0.304(4) 1 d . U P A 1
H12A H 0.419012 -0.082638 0.590724 0.139 Uiso 0.304(4) 1 calc R . P A 1
C13A C 0.4080(11) -0.086(3) 0.459(3) 0.112(3) Uani 0.304(4) 1 d . U P A 1
H13A H 0.437502 -0.080206 0.473370 0.134 Uiso 0.304(4) 1 calc R . P A 1
C14A C 0.2205(4) -0.1527(13) 0.0736(12) 0.094(4) Uani 0.304(4) 1 d . U P A 1
N6A N 0.2040(5) -0.1677(12) -0.0222(12) 0.099(3) Uani 0.304(4) 1 d G U P A 1
C15A C 0.1610(6) -0.1869(12) -0.0727(10) 0.099(3) Uani 0.304(4) 1 d G U P A 1
H15A H 0.149705 -0.197173 -0.138169 0.119 Uiso 0.304(4) 1 calc R . P A 1
C16A C 0.1346(4) -0.1912(12) -0.0275(12) 0.095(4) Uani 0.304(4) 1 d G U P A 1
H16A H 0.105251 -0.204390 -0.062008 0.114 Uiso 0.304(4) 1 calc R . P A 1
C17A C 0.1512(5) -0.1763(12) 0.0683(12) 0.096(4) Uani 0.304(4) 1 d G U P A 1
H17A H 0.133108 -0.179183 0.099232 0.115 Uiso 0.304(4) 1 calc R . P A 1
C18A C 0.1941(5) -0.1570(12) 0.1189(10) 0.093(3) Uani 0.304(4) 1 d G U P A 1
H18A H 0.205420 -0.146759 0.184313 0.111 Uiso 0.304(4) 1 calc R . P A 1
C14B C 0.2180(3) -0.1519(7) 0.0336(9) 0.097(2) Uani 0.696(4) 1 d . U P A 2
C15B C 0.1642(3) -0.1862(7) -0.1178(9) 0.107(3) Uani 0.696(4) 1 d . U P A 2
H15B H 0.153772 -0.196360 -0.183119 0.129 Uiso 0.696(4) 1 calc R . P A 2
C16B C 0.1373(3) -0.1905(7) -0.0737(9) 0.103(3) Uani 0.696(4) 1 d . U P A 2
H16B H 0.108126 -0.204821 -0.109104 0.123 Uiso 0.696(4) 1 calc R . P A 2
C17B C 0.1520(3) -0.1745(7) 0.0185(9) 0.105(2) Uani 0.696(4) 1 d . U P A 2
H17B H 0.132806 -0.177008 0.046418 0.126 Uiso 0.696(4) 1 calc R . P A 2
C18B C 0.1934(3) -0.1551(6) 0.0727(8) 0.090(2) Uani 0.696(4) 1 d . U P A 2
H18B H 0.203406 -0.144201 0.137787 0.108 Uiso 0.696(4) 1 calc R . P A 2
C19A C 0.4130(14) 0.061(2) 0.278(2) 0.080(4) Uani 0.304(4) 1 d D U P A 1
C19B C 0.4182(6) 0.0685(8) 0.2754(12) 0.080(3) Uani 0.696(4) 1 d D U P A 2
C20 C 0.4456(7) 0.1377(8) 0.3141(14) 0.097(3) Uani 0.304(4) 1 d D U P A 1
C25 C 0.4879(7) 0.1350(10) 0.3272(15) 0.097(4) Uani 0.304(4) 1 d G U P A 1
H25 H 0.499143 0.088460 0.315179 0.117 Uiso 0.304(4) 1 calc R . P A 1
C24 C 0.5136(5) 0.2003(13) 0.3578(16) 0.099(4) Uani 0.304(4) 1 d G U P A 1
H24 H 0.542472 0.198381 0.366734 0.118 Uiso 0.304(4) 1 calc R . P A 1
C23 C 0.4971(5) 0.2683(11) 0.3753(15) 0.097(3) Uani 0.304(4) 1 d G U P A 1
C22 C 0.4548(6) 0.2711(8) 0.3622(13) 0.097(3) Uani 0.304(4) 1 d G U P A 1
H22 H 0.443525 0.317565 0.374190 0.116 Uiso 0.304(4) 1 calc R . P A 1
C21 C 0.4291(5) 0.2058(10) 0.3316(14) 0.100(4) Uani 0.304(4) 1 d G U P A 1
H21 H 0.400194 0.207645 0.322635 0.119 Uiso 0.304(4) 1 calc R . P A 1
C20A C 0.4437(3) 0.1362(4) 0.3044(6) 0.091(2) Uani 0.696(4) 1 d D U P A 2
C25A C 0.4876(3) 0.1303(4) 0.3595(6) 0.106(3) Uani 0.696(4) 1 d G U P A 2
H25A H 0.500509 0.080960 0.378561 0.127 Uiso 0.696(4) 1 calc R . P A 2
C24A C 0.5127(2) 0.1966(6) 0.3867(6) 0.104(3) Uani 0.696(4) 1 d G U P A 2
H24A H 0.542700 0.192578 0.424373 0.125 Uiso 0.696(4) 1 calc R . P A 2
C23A C 0.4939(2) 0.2688(5) 0.3589(6) 0.097(2) Uani 0.696(4) 1 d G U P A 2
C22A C 0.4499(2) 0.2747(3) 0.3038(6) 0.109(3) Uani 0.696(4) 1 d G U P A 2
H22A H 0.437069 0.324066 0.284760 0.130 Uiso 0.696(4) 1 calc R . P A 2
C21A C 0.4249(2) 0.2084(4) 0.2766(6) 0.107(3) Uani 0.696(4) 1 d G U P A 2
H21A H 0.394877 0.212449 0.238947 0.128 Uiso 0.696(4) 1 calc R . P A 2
C26 C 0.5191(6) 0.3431(14) 0.379(2) 0.098(3) Uani 0.304(4) 1 d . U P A 2
C31 C 0.5634(7) 0.3363(10) 0.4164(15) 0.104(4) Uani 0.304(4) 1 d G U P A 2
H31 H 0.576245 0.286742 0.424206 0.124 Uiso 0.304(4) 1 calc R . P A 2
C30 C 0.5889(6) 0.4021(12) 0.4426(15) 0.107(3) Uani 0.304(4) 1 d G U P A 2
C29 C 0.5702(7) 0.4747(10) 0.4312(16) 0.104(4) Uani 0.304(4) 1 d G U P A 2
H29 H 0.587619 0.519646 0.449127 0.125 Uiso 0.304(4) 1 calc R . P A 2
C28 C 0.5259(7) 0.4815(13) 0.394(2) 0.097(3) Uani 0.304(4) 1 d G U P A 2
C27 C 0.5004(6) 0.4157(16) 0.367(2) 0.095(3) Uani 0.304(4) 1 d G U P A 2
H27 H 0.470102 0.420358 0.341558 0.115 Uiso 0.304(4) 1 calc R . P A 2
C28A C 0.5310(3) 0.4775(5) 0.4150(8) 0.097(2) Uani 0.696(4) 1 d . U P A 1
C27A C 0.5061(2) 0.4113(7) 0.3825(9) 0.094(2) Uani 0.696(4) 1 d G U P A 1
H27A H 0.476172 0.415682 0.344039 0.112 Uiso 0.696(4) 1 calc R . P A 1
C26A C 0.5250(3) 0.3388(6) 0.4064(7) 0.097(2) Uani 0.696(4) 1 d G U P A 1
C31A C 0.5688(3) 0.3324(4) 0.4628(6) 0.108(3) Uani 0.696(4) 1 d G U P A 1
H31A H 0.581689 0.282883 0.479101 0.129 Uiso 0.696(4) 1 calc R . P A 1
C30A C 0.5936(2) 0.3986(5) 0.4952(6) 0.110(3) Uani 0.696(4) 1 d G U P A 1
C29A C 0.5747(3) 0.4711(4) 0.4713(7) 0.109(3) Uani 0.696(4) 1 d G U P A 1
H29A H 0.591736 0.516297 0.493436 0.131 Uiso 0.696(4) 1 calc R . P A 1
C32 C 0.5117(4) 0.5571(7) 0.3931(12) 0.095(3) Uani 0.304(4) 1 d . U P A 2
C37 C 0.5289(4) 0.6197(8) 0.4530(9) 0.083(3) Uani 0.304(4) 1 d G U P A 2
H37 H 0.554583 0.613704 0.509089 0.100 Uiso 0.304(4) 1 calc R . P A 2
C36 C 0.5085(4) 0.6910(7) 0.4307(10) 0.079(3) Uani 0.304(4) 1 d G U P A 2
H36 H 0.520207 0.733760 0.471639 0.095 Uiso 0.304(4) 1 calc R . P A 2
C35 C 0.4709(4) 0.6997(6) 0.3486(12) 0.086(3) Uani 0.304(4) 1 d G U P A 2
C34 C 0.4537(4) 0.6372(8) 0.2887(10) 0.090(3) Uani 0.304(4) 1 d G U P A 2
H34 H 0.427998 0.643146 0.232579 0.108 Uiso 0.304(4) 1 calc R . P A 2
C33 C 0.4741(4) 0.5659(7) 0.3110(11) 0.091(3) Uani 0.304(4) 1 d G U P A 2
H33 H 0.462373 0.523089 0.270027 0.109 Uiso 0.304(4) 1 calc R . P A 2
C32A C 0.50680(19) 0.5575(3) 0.3855(6) 0.094(2) Uani 0.696(4) 1 d . U P A 1
C33A C 0.46255(18) 0.5632(3) 0.3502(6) 0.107(3) Uani 0.696(4) 1 d G U P A 1
H33A H 0.445631 0.517730 0.338184 0.128 Uiso 0.696(4) 1 calc R . P A 1
C34A C 0.44306(14) 0.6354(4) 0.3326(6) 0.103(3) Uani 0.696(4) 1 d G U P A 1
H34A H 0.412814 0.639255 0.308458 0.124 Uiso 0.696(4) 1 calc R . P A 1
C35A C 0.46782(19) 0.7019(3) 0.3502(6) 0.085(2) Uani 0.696(4) 1 d G U P A 1
C36A C 0.51207(19) 0.6962(3) 0.3855(6) 0.099(3) Uani 0.696(4) 1 d G U P A 1
H36A H 0.528991 0.741639 0.397592 0.119 Uiso 0.696(4) 1 calc R . P A 1
C37A C 0.53156(14) 0.6240(4) 0.4032(6) 0.105(3) Uani 0.696(4) 1 d G U P A 1
H37A H 0.561809 0.620113 0.427317 0.126 Uiso 0.696(4) 1 calc R . P A 1
C38 C 0.4480(15) 0.7876(18) 0.322(4) 0.083(3) Uani 0.304(4) 1 d D U P A 2
C38A C 0.4463(6) 0.7732(7) 0.3269(17) 0.082(2) Uani 0.696(4) 1 d D U P A 1
C39A C 0.6415(3) 0.3926(6) 0.5470(10) 0.118(3) Uani 0.696(4) 1 d . U P A 1
C40A C 0.6670(4) 0.4480(6) 0.5151(10) 0.120(3) Uani 0.696(4) 1 d . U P A 1
H40A H 0.653332 0.483357 0.464879 0.144 Uiso 0.696(4) 1 calc R . P A 1
C41A C 0.7112(4) 0.4432(7) 0.5640(11) 0.124(3) Uani 0.696(4) 1 d . U P A 1
H41A H 0.729073 0.475842 0.548054 0.148 Uiso 0.696(4) 1 calc R . P A 1
C42A C 0.7308(3) 0.3848(6) 0.6439(11) 0.127(3) Uani 0.696(4) 1 d . U P A 1
C43A C 0.7048(3) 0.3304(5) 0.6588(9) 0.123(3) Uani 0.696(4) 1 d . U P A 1
H43A H 0.717499 0.289885 0.702792 0.147 Uiso 0.696(4) 1 calc R . P A 1
C44 C 0.6580(5) 0.3382(9) 0.4623(14) 0.136(5) Uani 0.304(4) 1 d . U P A 2
H44 H 0.641019 0.301976 0.415824 0.163 Uiso 0.304(4) 1 calc R . P A 2
C43 C 0.7024(5) 0.3321(9) 0.5035(15) 0.142(5) Uani 0.304(4) 1 d G U P A 2
H43 H 0.715733 0.291828 0.485195 0.171 Uiso 0.304(4) 1 calc R . P A 2
C42 C 0.7273(4) 0.3851(11) 0.5716(15) 0.131(4) Uani 0.304(4) 1 d DG U P A 2
C41 C 0.7078(6) 0.4441(11) 0.5984(15) 0.128(4) Uani 0.304(4) 1 d G U P A 2
H41 H 0.724799 0.480291 0.644877 0.154 Uiso 0.304(4) 1 calc R . P A 2
C40 C 0.6634(6) 0.4501(10) 0.5572(16) 0.120(4) Uani 0.304(4) 1 d G U P A 2
H40 H 0.650084 0.490440 0.575507 0.144 Uiso 0.304(4) 1 calc R . P A 2
C39 C 0.6385(4) 0.3972(10) 0.4891(15) 0.119(4) Uani 0.304(4) 1 d G U P A 2
C44A C 0.6610(3) 0.3349(5) 0.6103(9) 0.120(3) Uani 0.696(4) 1 d . U P A 1
H44A H 0.643890 0.296991 0.620985 0.144 Uiso 0.696(4) 1 calc R . P A 1
C45 C 0.7734(6) 0.3769(15) 0.635(2) 0.135(4) Uani 0.304(4) 1 d D U P A 2
C45A C 0.7789(3) 0.3827(5) 0.6940(9) 0.127(3) Uani 0.696(4) 1 d D U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1A Ni1A O3A 155.3(12) . 1_545
O1A Ni1A O4A 94.8(11) . 1_545
O1A Ni1A N2A 112.7(14) . .
O1A Ni1A N3A 96.9(11) . .
O1A Ni1A C38A 126.7(11) . 1_545
O3A Ni1A O4A 61.0(8) 1_545 1_545
O3A Ni1A C38A 30.0(6) 1_545 1_545
O4A Ni1A C38A 32.2(8) 1_545 1_545
N1A Ni1A O1A 92.9(17) . .
N1A Ni1A O3A 102.1(18) . 1_545
N1A Ni1A O4A 116.8(16) . 1_545
N1A Ni1A N2A 73.9(15) . .
N1A Ni1A N3A 150.3(16) . .
N1A Ni1A C38A 106.2(18) . 1_545
N2A Ni1A O3A 90.4(12) . 1_545
N2A Ni1A O4A 150.5(13) . 1_545
N2A Ni1A N3A 76.5(10) . .
N2A Ni1A C38A 120.3(12) . 1_545
N3A Ni1A O3A 79.6(9) . 1_545
N3A Ni1A O4A 90.2(9) . 1_545
N3A Ni1A C38A 90.1(10) . 1_545
O1B Ni1B N1B 94.8(6) . .
O1B Ni1B N3B 94.2(4) . .
O3 Ni1B N1B 76.3(9) 1_545 .
O4 Ni1B N1B 91.3(12) 1_545 .
O4 Ni1B N3B 111.2(11) 1_545 .
N2B Ni1B O1B 114.7(6) . .
N2B Ni1B N1B 77.0(5) . .
N2B Ni1B N3B 78.2(4) . .
N3B Ni1B N1B 155.1(5) . .
C19A O1A Ni1A 121(2) . .
C19B O1B Ni1B 127.0(10) . .
C38A O3A Ni1A 91.6(9) . 1_565
C38A O4A Ni1A 88.3(14) . 1_565
C45 O5 H5 113.1 . .
C45A O5A H5A 109.5 . .
C9A N1A Ni1A 125(3) . .
C13A N1A Ni1A 117(3) . .
C13A N1A C9A 118(3) . .
C9B N1B Ni1B 110.3(7) . .
C9B N1B C13B 120.0 . .
C13B N1B Ni1B 129.6(7) . .
N1B C9B C10B 120.0 . .
N1B C9B C8B 115.7(10) . .
C10B C9B C8B 124.2(10) . .
C9B C10B H10B 120.0 . .
C11B C10B C9B 120.0 . .
C11B C10B H10B 120.0 . .
C10B C11B H11B 120.0 . .
C10B C11B C12B 120.0 . .
C12B C11B H11B 120.0 . .
C11B C12B H12B 120.0 . .
C13B C12B C11B 120.0 . .
C13B C12B H12B 120.0 . .
N1B C13B H13B 120.0 . .
C12B C13B N1B 120.0 . .
C12B C13B H13B 120.0 . .
C6A N2A Ni1A 116(2) . .
C8A N2A Ni1A 115.7(19) . .
C8A N2A C6A 124(3) . .
C6B N2B Ni1B 120.3(8) . .
C8B N2B Ni1B 122.5(8) . .
C8B N2B C6B 114.6(11) . .
C7A N4A C8A 113(2) . .
C7B N4B C8B 115.4(10) . .
C7A N5A C6A 111(2) . .
C6B N5B C7B 112.9(9) . .
C15B N6B C14B 114.4(10) . .
C2A C1A H1A 120.0 . .
C2A C1A N3A 120.0 . .
N3A C1A H1A 120.0 . .
C1A C2A H2A 120.0 . .
C3A C2A C1A 120.0 . .
C3A C2A H2A 120.0 . .
C2A C3A H3A 120.0 . .
C2A C3A C4A 120.0 . .
C4A C3A H3A 120.0 . .
C3A C4A H4A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A H4A 120.0 . .
C4A C5A C6A 133.4(18) . .
N3A C5A C4A 120.0 . .
N3A C5A C6A 106.6(18) . .
C1A N3A Ni1A 123.2(10) . .
C5A N3A Ni1A 116.8(10) . .
C5A N3A C1A 120.0 . .
N3B C5B C4B 120.0 . .
N3B C5B C6B 115.4(6) . .
C4B C5B C6B 124.5(6) . .
C5B N3B Ni1B 112.3(4) . .
C1B N3B Ni1B 127.6(4) . .
C1B N3B C5B 120.0 . .
N3B C1B H1B 120.0 . .
N3B C1B C2B 120.0 . .
C2B C1B H1B 120.0 . .
C1B C2B H2B 120.0 . .
C1B C2B C3B 120.0 . .
C3B C2B H2B 120.0 . .
C2B C3B H3B 120.0 . .
C4B C3B C2B 120.0 . .
C4B C3B H3B 120.0 . .
C5B C4B H4B 120.0 . .
C3B C4B C5B 120.0 . .
C3B C4B H4B 120.0 . .
N2A C6A N5A 118(3) . .
N2A C6A C5A 123(3) . .
C5A C6A N5A 119(2) . .
N2B C6B C5B 112.9(9) . .
N5B C6B N2B 127.2(11) . .
N5B C6B C5B 119.8(8) . .
N4A C7A C14A 116(2) . .
N5A C7A N4A 132(3) . .
N5A C7A C14A 112(2) . .
N4B C7B N5B 125.1(11) . .
N4B C7B C14B 116.9(12) . .
N5B C7B C14B 118.0(9) . .
N2A C8A N4A 123(2) . .
N2A C8A C9A 115(3) . .
N4A C8A C9A 122(3) . .
N2B C8B C9B 113.0(11) . .
N2B C8B N4B 124.6(10) . .
N4B C8B C9B 122.3(12) . .
N1A C9A C8A 107(3) . .
N1A C9A C10A 127(3) . .
C10A C9A C8A 125(3) . .
C9A C10A H10A 124.4 . .
C9A C10A C11A 111(3) . .
C11A C10A H10A 124.4 . .
C10A C11A H11A 121.3 . .
C12A C11A C10A 117(3) . .
C12A C11A H11A 121.3 . .
C11A C12A H12A 120.0 . .
C13A C12A C11A 120(3) . .
C13A C12A H12A 120.0 . .
N1A C13A C12A 125(3) . .
N1A C13A H13A 117.6 . .
C12A C13A H13A 117.6 . .
N6A C14A C7A 119.2(16) . .
N6A C14A C18A 120.0 . .
C18A C14A C7A 120.7(16) . .
C15A N6A C14A 120.0 . .
N6A C15A H15A 120.0 . .
N6A C15A C16A 120.0 . .
C16A C15A H15A 120.0 . .
C15A C16A H16A 120.0 . .
C17A C16A C15A 120.0 . .
C17A C16A H16A 120.0 . .
C16A C17A H17A 120.0 . .
C16A C17A C18A 120.0 . .
C18A C17A H17A 120.0 . .
C14A C18A H18A 120.0 . .
C17A C18A C14A 120.0 . .
C17A C18A H18A 120.0 . .
N6B C14B C7B 112.5(10) . .
C18B C14B N6B 127.1(10) . .
C18B C14B C7B 120.4(11) . .
N6B C15B H15B 120.9 . .
C16B C15B N6B 118.2(11) . .
C16B C15B H15B 120.9 . .
C15B C16B H16B 119.7 . .
C17B C16B C15B 120.6(10) . .
C17B C16B H16B 119.7 . .
C16B C17B H17B 118.8 . .
C16B C17B C18B 122.3(11) . .
C18B C17B H17B 118.8 . .
C14B C18B C17B 117.3(11) . .
C14B C18B H18B 121.4 . .
C17B C18B H18B 121.4 . .
O1A C19A C20 109(3) . .
O2B C19A O1A 136(4) . .
O2B C19A C20 115(2) . .
O1B C19B O2A 117.5(18) . .
O1B C19B C20A 118.4(13) . .
O2A C19B C20A 121.2(16) . .
C25 C20 C19A 122.3(15) . .
C25 C20 C21 120.0 . .
C21 C20 C19A 117.7(15) . .
C20 C25 H25 120.0 . .
C20 C25 C24 120.0 . .
C24 C25 H25 120.0 . .
C25 C24 H24 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 C26A 119.4(14) . .
C22 C23 C26A 120.6(14) . .
C23 C22 H22 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C25A C20A C19B 120.1(8) . .
C25A C20A C21A 120.0 . .
C21A C20A C19B 119.9(8) . .
C20A C25A H25A 120.0 . .
C24A C25A C20A 120.0 . .
C24A C25A H25A 120.0 . .
C25A C24A H24A 120.0 . .
C25A C24A C23A 120.0 . .
C23A C24A H24A 120.0 . .
C24A C23A C22A 120.0 . .
C24A C23A C26 123.3(10) . .
C22A C23A C26 116.5(10) . .
C23A C22A H22A 120.0 . .
C23A C22A C21A 120.0 . .
C21A C22A H22A 120.0 . .
C20A C21A H21A 120.0 . .
C22A C21A C20A 120.0 . .
C22A C21A H21A 120.0 . .
C31 C26 C23A 116.8(14) . .
C31 C26 C27 120.0 . .
C27 C26 C23A 123.1(15) . .
C26 C31 H31 120.0 . .
C30 C31 C26 120.0 . .
C30 C31 H31 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 C39 121.8(13) . .
C29 C30 C39 118.1(13) . .
C30 C29 H29 120.0 . .
C30 C29 C28 120.0 . .
C28 C29 H29 120.0 . .
C29 C28 C32 113.7(17) . .
C27 C28 C29 120.0 . .
C27 C28 C32 126.0(17) . .
C26 C27 H27 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C27A C28A C29A 120.0 . .
C27A C28A C32A 116.7(7) . .
C29A C28A C32A 123.3(7) . .
C28A C27A H27A 120.0 . .
C28A C27A C26A 120.0 . .
C26A C27A H27A 120.0 . .
C27A C26A C23 119.0(9) . .
C31A C26A C23 120.9(9) . .
C31A C26A C27A 120.0 . .
C26A C31A H31A 120.0 . .
C30A C31A C26A 120.0 . .
C30A C31A H31A 120.0 . .
C31A C30A C39A 120.4(6) . .
C29A C30A C31A 120.0 . .
C29A C30A C39A 119.3(6) . .
C28A C29A H29A 120.0 . .
C30A C29A C28A 120.0 . .
C30A C29A H29A 120.0 . .
C37 C32 C28 132.9(15) . .
C37 C32 C33 120.0 . .
C33 C32 C28 107.0(15) . .
C32 C37 H37 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 C38 119(2) . .
C34 C35 C38 121(2) . .
C35 C34 H34 120.0 . .
C35 C34 C33 120.0 . .
C33 C34 H34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C33A C32A C28A 122.1(6) . .
C33A C32A C37A 120.0 . .
C37A C32A C28A 117.7(6) . .
C32A C33A H33A 120.0 . .
C32A C33A C34A 120.0 . .
C34A C33A H33A 120.0 . .
C33A C34A H34A 120.0 . .
C33A C34A C35A 120.0 . .
C35A C34A H34A 120.0 . .
C34A C35A C38A 117.6(8) . .
C36A C35A C34A 120.0 . .
C36A C35A C38A 122.4(8) . .
C35A C36A H36A 120.0 . .
C37A C36A C35A 120.0 . .
C37A C36A H36A 120.0 . .
C32A C37A H37A 120.0 . .
C36A C37A C32A 120.0 . .
C36A C37A H37A 120.0 . .
O3 C38 C35 108(3) . .
O4 C38 O3 116(5) . .
O4 C38 C35 123(4) . .
O3A C38A Ni1A 58.4(9) . 1_565
O3A C38A O4A 114.8(15) . .
O3A C38A C35A 122.2(12) . .
O4A C38A Ni1A 59.5(10) . 1_565
O4A C38A C35A 120.9(16) . .
C35A C38A Ni1A 177.0(18) . 1_565
C30A C39A C40A 116.0(10) . .
C44A C39A C30A 121.7(10) . .
C44A C39A C40A 121.8(10) . .
C39A C40A H40A 122.0 . .
C41A C40A C39A 115.9(11) . .
C41A C40A H40A 122.0 . .
C40A C41A H41A 120.5 . .
C40A C41A C42A 118.9(11) . .
C42A C41A H41A 120.5 . .
C43A C42A C41A 120.1(10) . .
C43A C42A C45A 123.1(11) . .
C45A C42A C41A 116.2(10) . .
C42A C43A H43A 119.8 . .
C44A C43A C42A 120.5(10) . .
C44A C43A H43A 119.8 . .
C43 C44 H44 120.0 . .
C43 C44 C39 120.0 . .
C39 C44 H44 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C43 C42 C45 125.9(15) . .
C41 C42 C43 120.0 . .
C41 C42 C45 112.9(16) . .
C42 C41 H41 120.0 . .
C42 C41 C40 120.0 . .
C40 C41 H41 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C44 C39 C30 118.9(14) . .
C40 C39 C30 121.1(14) . .
C40 C39 C44 120.0 . .
C39A C44A C43A 121.6(10) . .
C39A C44A H44A 119.2 . .
C43A C44A H44A 119.2 . .
O5 C45 C42 128(3) . .
O6 C45 O5 104(4) . .
O6 C45 C42 111(2) . .
O5A C45A C42A 111.0(11) . .
O6A C45A O5A 130.1(13) . .
O6A C45A C42A 118.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1A O1A 1.92(3) .
Ni1A O3A 2.13(2) 1_545
Ni1A O4A 2.15(2) 1_545
Ni1A N1A 1.88(3) .
Ni1A N2A 2.00(3) .
Ni1A N3A 2.124(18) .
Ni1A C38A 2.50(2) 1_545
Ni1B O1B 1.987(12) .
Ni1B O3 2.18(4) 1_545
Ni1B O4 2.09(4) 1_545
Ni1B N1B 2.226(11) .
Ni1B N2B 1.974(13) .
Ni1B N3B 2.111(7) .
Ni1B C38 2.30(4) 1_545
O1A C19A 1.292(10) .
O1B C19B 1.279(8) .
O2A C19B 1.38(3) .
O2B C19A 1.16(4) .
O3 C38 1.39(7) .
O3A C38A 1.25(2) .
O4 C38 1.15(6) .
O4A C38A 1.33(3) .
O5 H5 0.8398 .
O5 C45 1.301(7) .
O5A H5A 0.8396 .
O5A C45A 1.300(7) .
O6 C45 1.299(10) .
O6A C45A 1.269(7) .
N1A C9A 1.29(2) .
N1A C13A 1.16(3) .
N1B C9B 1.3900 .
N1B C13B 1.3900 .
C9B C10B 1.3900 .
C9B C8B 1.498(13) .
C10B H10B 0.9500 .
C10B C11B 1.3900 .
C11B H11B 0.9500 .
C11B C12B 1.3900 .
C12B H12B 0.9500 .
C12B C13B 1.3900 .
C13B H13B 0.9500 .
N2A C6A 1.28(4) .
N2A C8A 1.27(4) .
N2B C6B 1.333(13) .
N2B C8B 1.329(17) .
N4A C7A 1.33(3) .
N4A C8A 1.33(3) .
N4B C7B 1.306(13) .
N4B C8B 1.334(15) .
N5A C6A 1.49(4) .
N5A C7A 1.29(4) .
N5B C6B 1.295(14) .
N5B C7B 1.387(15) .
N6B C14B 1.434(14) .
N6B C15B 1.396(11) .
C1A H1A 0.9500 .
C1A C2A 1.3900 .
C1A N3A 1.3900 .
C2A H2A 0.9500 .
C2A C3A 1.3900 .
C3A H3A 0.9500 .
C3A C4A 1.3900 .
C4A H4A 0.9500 .
C4A C5A 1.3900 .
C5A N3A 1.3900 .
C5A C6A 1.44(4) .
C5B N3B 1.3900 .
C5B C4B 1.3900 .
C5B C6B 1.458(14) .
N3B C1B 1.3900 .
C1B H1B 0.9500 .
C1B C2B 1.3900 .
C2B H2B 0.9500 .
C2B C3B 1.3900 .
C3B H3B 0.9500 .
C3B C4B 1.3900 .
C4B H4B 0.9500 .
C7A C14A 1.48(3) .
C7B C14B 1.506(15) .
C8A C9A 1.40(4) .
C9A C10A 1.35(4) .
C10A H10A 0.9500 .
C10A C11A 1.38(4) .
C11A H11A 0.9500 .
C11A C12A 1.36(4) .
C12A H12A 0.9500 .
C12A C13A 1.30(4) .
C13A H13A 0.9500 .
C14A N6A 1.3900 .
C14A C18A 1.3900 .
N6A C15A 1.3900 .
C15A H15A 0.9500 .
C15A C16A 1.3900 .
C16A H16A 0.9500 .
C16A C17A 1.3900 .
C17A H17A 0.9500 .
C17A C18A 1.3900 .
C18A H18A 0.9500 .
C14B C18B 1.255(14) .
C15B H15B 0.9500 .
C15B C16B 1.393(15) .
C16B H16B 0.9500 .
C16B C17B 1.346(15) .
C17B H17B 0.9500 .
C17B C18B 1.354(13) .
C18B H18B 0.9500 .
C19A C20 1.68(5) .
C19B C20A 1.42(2) .
C20 C25 1.3900 .
C20 C21 1.3900 .
C25 H25 0.9500 .
C25 C24 1.3900 .
C24 H24 0.9500 .
C24 C23 1.3900 .
C23 C22 1.3900 .
C23 C26A 1.501(17) .
C22 H22 0.9500 .
C22 C21 1.3900 .
C21 H21 0.9500 .
C20A C25A 1.3900 .
C20A C21A 1.3900 .
C25A H25A 0.9500 .
C25A C24A 1.3900 .
C24A H24A 0.9500 .
C24A C23A 1.3900 .
C23A C22A 1.3900 .
C23A C26 1.51(2) .
C22A H22A 0.9500 .
C22A C21A 1.3900 .
C21A H21A 0.9500 .
C26 C31 1.3900 .
C26 C27 1.3900 .
C31 H31 0.9500 .
C31 C30 1.3900 .
C30 C29 1.3900 .
C30 C39 1.55(2) .
C29 H29 0.9500 .
C29 C28 1.3900 .
C28 C27 1.3900 .
C28 C32 1.40(2) .
C27 H27 0.9500 .
C28A C27A 1.3900 .
C28A C29A 1.3900 .
C28A C32A 1.580(9) .
C27A H27A 0.9500 .
C27A C26A 1.3900 .
C26A C31A 1.3900 .
C31A H31A 0.9500 .
C31A C30A 1.3900 .
C30A C29A 1.3900 .
C30A C39A 1.502(12) .
C29A H29A 0.9500 .
C32 C37 1.3900 .
C32 C33 1.3900 .
C37 H37 0.9500 .
C37 C36 1.3900 .
C36 H36 0.9500 .
C36 C35 1.3900 .
C35 C34 1.3900 .
C35 C38 1.68(4) .
C34 H34 0.9500 .
C34 C33 1.3900 .
C33 H33 0.9500 .
C32A C33A 1.3900 .
C32A C37A 1.3900 .
C33A H33A 0.9500 .
C33A C34A 1.3900 .
C34A H34A 0.9500 .
C34A C35A 1.3900 .
C35A C36A 1.3900 .
C35A C38A 1.407(16) .
C36A H36A 0.9500 .
C36A C37A 1.3900 .
C37A H37A 0.9500 .
C39A C40A 1.531(16) .
C39A C44A 1.365(15) .
C40A H40A 0.9500 .
C40A C41A 1.388(13) .
C41A H41A 0.9500 .
C41A C42A 1.527(18) .
C42A C43A 1.392(15) .
C42A C45A 1.504(13) .
C43A H43A 0.9500 .
C43A C44A 1.374(12) .
C44 H44 0.9500 .
C44 C43 1.3900 .
C44 C39 1.3900 .
C43 H43 0.9500 .
C43 C42 1.3900 .
C42 C41 1.3900 .
C42 C45 1.480(17) .
C41 H41 0.9500 .
C41 C40 1.3900 .
C40 H40 0.9500 .
C40 C39 1.3900 .
C44A H44A 0.9500 .
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 0.319 0.459 0.200 112 29 ' '
2 0.819 0.959 0.200 112 29 ' '
3 0.181 0.959 0.299 111 29 ' '
4 0.681 0.459 0.299 111 29 ' '
5 0.319 0.541 0.700 112 30 ' '
6 0.819 0.041 0.700 112 30 ' '
7 0.181 0.041 0.799 112 30 ' '
8 0.681 0.541 0.799 112 30 ' '
