#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:55:22 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560499.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_1560499
loop_
_publ_author_name
'Abid, Seifallah'
'Gisbert, Yohan'
'Kojima, Mitsuru'
'Saffon-Merceron, Nathalie'
'Cuny, Jérôme'
'Kammerer, Claire'
'Rapenne, Gwénaël'
_publ_section_title
;
 Desymmetrised pentaporphyrinic gears mounted on metallo-organic anchors
;
_journal_issue                   13
_journal_name_full               'Chemical Science'
_journal_page_first              4709
_journal_page_last               4721
_journal_paper_doi               10.1039/D0SC06379G
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C57 H43 Cl3 N6 Ni'
_chemical_formula_weight         977.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-22 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.407(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4132(9)
_cell_length_b                   16.3463(12)
_cell_length_c                   31.800(3)
_cell_measurement_reflns_used    6129
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.57
_cell_volume                     4891.6(7)
_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'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1447
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            78257
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.492
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.7365
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       needle
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         8617
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0667
_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)+(0.0755P)²+7.3288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5174
_reflns_number_total             8617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06379g3.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 1560499--1560500.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560499
_shelx_shelxl_version_number     2018/3
_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_min   0.794
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni1 Ni 0.65329(6) 0.65088(3) 0.27009(2) 0.02654(19) Uani 1 1 d . . . . .
N1 N 0.7035(4) 0.7151(2) 0.22206(11) 0.0284(9) Uani 1 1 d . . . . .
N2 N 0.6201(4) 0.7489(2) 0.30128(11) 0.0275(9) Uani 1 1 d . . . . .
N3 N 0.6065(4) 0.5871(2) 0.31840(11) 0.0279(9) Uani 1 1 d . . . . .
N4 N 0.6807(4) 0.5525(2) 0.23861(11) 0.0289(9) Uani 1 1 d . . . . .
N6 N 0.9452(5) 1.2472(3) 0.22826(18) 0.0641(15) Uani 1 1 d . . . . .
N7 N 0.8034(6) 0.0581(3) 0.36174(15) 0.0615(14) Uani 1 1 d . . . . .
C1 C 0.7081(5) 0.6898(3) 0.18030(15) 0.0345(11) Uani 1 1 d . . . . .
C2 C 0.7381(6) 0.7580(3) 0.15408(16) 0.0433(13) Uani 1 1 d . . . . .
H2 H 0.742532 0.757546 0.124269 0.052 Uiso 1 1 calc R U . . .
C3 C 0.7590(5) 0.8230(3) 0.17927(16) 0.0406(13) Uani 1 1 d . . . . .
H3 H 0.785599 0.876266 0.170542 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7342(5) 0.7981(3) 0.22129(15) 0.0310(11) Uani 1 1 d . . . . .
C5 C 0.7297(5) 0.8501(3) 0.25556(15) 0.0307(10) Uani 1 1 d . . . . .
C6 C 0.6686(5) 0.8267(3) 0.29303(14) 0.0301(11) Uani 1 1 d . . . . .
C7 C 0.6296(5) 0.8811(3) 0.32567(15) 0.0381(12) Uani 1 1 d . . . . .
H7 H 0.655038 0.937165 0.327898 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5508(5) 0.8391(3) 0.35272(15) 0.0381(12) Uani 1 1 d . . . . .
H8 H 0.506619 0.860507 0.376915 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5452(5) 0.7562(3) 0.33841(14) 0.0297(11) Uani 1 1 d . . . . .
C10 C 0.4905(5) 0.6924(3) 0.36098(14) 0.0319(11) Uani 1 1 d . . . . .
C11 C 0.5295(5) 0.6121(3) 0.35262(14) 0.0338(11) Uani 1 1 d . . . . .
C12 C 0.5088(6) 0.5441(3) 0.38049(16) 0.0431(13) Uani 1 1 d . . . . .
H12 H 0.456328 0.544551 0.405628 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5779(6) 0.4795(3) 0.36429(16) 0.0431(13) Uani 1 1 d . . . . .
H13 H 0.586661 0.426682 0.376557 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6350(5) 0.5049(3) 0.32553(15) 0.0329(11) Uani 1 1 d . . . . .
C15 C 0.6899(5) 0.4520(3) 0.29611(15) 0.0326(11) Uani 1 1 d . . . . .
C16 C 0.7039(5) 0.4742(3) 0.25428(15) 0.0313(11) Uani 1 1 d . . . . .
C17 C 0.7300(5) 0.4188(3) 0.22068(15) 0.0370(12) Uani 1 1 d . . . . .
H17 H 0.750556 0.362145 0.223276 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7203(5) 0.4616(3) 0.18484(16) 0.0369(12) Uani 1 1 d . . . . .
H18 H 0.730306 0.440394 0.157249 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6924(5) 0.5443(3) 0.19552(14) 0.0308(11) Uani 1 1 d . . . . .
C20 C 0.6968(5) 0.6089(3) 0.16703(14) 0.0317(11) Uani 1 1 d . . . . .
C21 C 0.7084(5) 0.5875(3) 0.12172(15) 0.0365(12) Uani 1 1 d . . . . .
C22 C 0.5995(6) 0.5480(3) 0.10050(16) 0.0434(13) Uani 1 1 d . . . . .
H22 H 0.512808 0.538243 0.114355 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6134(6) 0.5221(3) 0.05941(17) 0.0535(15) Uani 1 1 d . . . . .
H23 H 0.537040 0.494471 0.045435 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7389(6) 0.5365(3) 0.03855(16) 0.0489(14) Uani 1 1 d . . . . .
C25 C 0.8482(6) 0.5769(3) 0.05958(17) 0.0529(15) Uani 1 1 d . . . . .
H25 H 0.934344 0.587605 0.045611 0.063 Uiso 1 1 calc R U . . .
C26 C 0.8335(6) 0.6017(3) 0.10057(16) 0.0463(14) Uani 1 1 d . . . . .
H26 H 0.910034 0.629023 0.114648 0.056 Uiso 1 1 calc R U . . .
C27 C 0.7566(7) 0.5103(4) -0.0048(2) 0.0624(17) Uani 1 1 d . . . . .
C28 C 0.7691(8) 0.4913(5) -0.0398(2) 0.086(2) Uani 1 1 d . . . . .
H28 H 0.779348 0.475844 -0.068361 0.103 Uiso 1 1 calc R U . . .
C29 C 0.7758(5) 0.9370(3) 0.25017(14) 0.0295(11) Uani 1 1 d . . . . .
C30 C 0.6854(6) 0.9963(3) 0.2359(2) 0.067(2) Uani 1 1 d . . . . .
H30 H 0.588724 0.982792 0.230147 0.081 Uiso 1 1 calc R U . . .
C31 C 0.7306(6) 1.0750(3) 0.2296(2) 0.067(2) Uani 1 1 d . . . . .
H31 H 0.666153 1.114483 0.218256 0.080 Uiso 1 1 calc R U . . .
C32 C 0.8660(5) 1.0970(3) 0.23933(15) 0.0367(12) Uani 1 1 d . . . . .
C33 C 0.9551(6) 1.0393(3) 0.2564(3) 0.081(2) Uani 1 1 d . . . . .
H33 H 1.048899 1.054302 0.264957 0.097 Uiso 1 1 calc R U . . .
C34 C 0.9107(6) 0.9600(3) 0.2613(2) 0.067(2) Uani 1 1 d . . . . .
H34 H 0.975084 0.920507 0.272603 0.080 Uiso 1 1 calc R U . . .
C35 C 0.9111(5) 1.1806(3) 0.23357(18) 0.0448(13) Uani 1 1 d . . . . .
C36 C 0.3969(5) 0.7102(3) 0.39703(15) 0.0346(11) Uani 1 1 d . . . . .
C37 C 0.2569(5) 0.7360(3) 0.38919(16) 0.0415(13) Uani 1 1 d . . . . .
H37 H 0.222670 0.741715 0.360987 0.050 Uiso 1 1 calc R U . . .
C38 C 0.1673(6) 0.7534(3) 0.42219(18) 0.0499(14) Uani 1 1 d . . . . .
C39 C 0.2219(7) 0.7441(3) 0.46276(19) 0.0574(16) Uani 1 1 d . . . . .
H39 H 0.161282 0.755331 0.485512 0.069 Uiso 1 1 calc R U . . .
C40 C 0.3608(7) 0.7192(3) 0.47203(17) 0.0504(14) Uani 1 1 d . . . . .
C41 C 0.4477(6) 0.7023(3) 0.43799(15) 0.0438(13) Uani 1 1 d . . . . .
H41 H 0.543015 0.685194 0.443120 0.053 Uiso 1 1 calc R U . . .
C42 C 0.0151(7) 0.7840(4) 0.4130(2) 0.0696(17) Uani 1 1 d . U . . .
C43 C -0.0681(10) 0.7182(7) 0.3871(4) 0.094(3) Uani 0.846(12) 1 d . U P A 1
H43A H -0.005741 0.694359 0.366146 0.142 Uiso 0.846(12) 1 calc R U P A 1
H43B H -0.150333 0.743614 0.372889 0.142 Uiso 0.846(12) 1 calc R U P A 1
H43C H -0.100577 0.675089 0.406038 0.142 Uiso 0.846(12) 1 calc R U P A 1
C44 C 0.0179(8) 0.8620(5) 0.3880(3) 0.076(3) Uani 0.846(12) 1 d . U P A 1
H44A H 0.093714 0.897551 0.399180 0.114 Uiso 0.846(12) 1 calc R U P A 1
H44B H -0.073743 0.889997 0.390097 0.114 Uiso 0.846(12) 1 calc R U P A 1
H44C H 0.035528 0.849380 0.358471 0.114 Uiso 0.846(12) 1 calc R U P A 1
C45 C -0.0676(12) 0.7977(8) 0.4531(3) 0.105(3) Uani 0.846(12) 1 d . U P A 1
H45A H -0.065533 0.747614 0.470056 0.157 Uiso 0.846(12) 1 calc R U P A 1
H45B H -0.166314 0.811665 0.445678 0.157 Uiso 0.846(12) 1 calc R U P A 1
H45C H -0.024091 0.842541 0.469281 0.157 Uiso 0.846(12) 1 calc R U P A 1
C43' C -0.045(5) 0.751(3) 0.3710(18) 0.074(6) Uani 0.154(12) 1 d . U P A 2
H43D H 0.020230 0.764669 0.348486 0.111 Uiso 0.154(12) 1 calc R U P A 2
H43E H -0.137784 0.776513 0.364916 0.111 Uiso 0.154(12) 1 calc R U P A 2
H43F H -0.056215 0.691776 0.372767 0.111 Uiso 0.154(12) 1 calc R U P A 2
C44' C -0.098(6) 0.748(4) 0.445(2) 0.087(6) Uani 0.154(12) 1 d . U P A 2
H44D H -0.110469 0.689055 0.439762 0.130 Uiso 0.154(12) 1 calc R U P A 2
H44E H -0.188982 0.775837 0.440875 0.130 Uiso 0.154(12) 1 calc R U P A 2
H44F H -0.062874 0.756060 0.473989 0.130 Uiso 0.154(12) 1 calc R U P A 2
C45' C 0.041(5) 0.885(3) 0.423(2) 0.083(6) Uani 0.154(12) 1 d . U P A 2
H45D H 0.086076 0.891977 0.450699 0.125 Uiso 0.154(12) 1 calc R U P A 2
H45E H -0.050065 0.913736 0.421701 0.125 Uiso 0.154(12) 1 calc R U P A 2
H45F H 0.103606 0.908090 0.401459 0.125 Uiso 0.154(12) 1 calc R U P A 2
C46 C 0.4237(9) 0.7108(4) 0.51701(19) 0.0782(19) Uani 1 1 d . U . . .
C47 C 0.3144(18) 0.7274(13) 0.5509(4) 0.094(4) Uani 0.72(3) 1 d . U P B 1
H47A H 0.259318 0.776311 0.543330 0.141 Uiso 0.72(3) 1 calc R U P B 1
H47B H 0.363632 0.736006 0.578006 0.141 Uiso 0.72(3) 1 calc R U P B 1
H47C H 0.250300 0.680361 0.552899 0.141 Uiso 0.72(3) 1 calc R U P B 1
C48 C 0.482(2) 0.6251(11) 0.5236(6) 0.090(4) Uani 0.72(3) 1 d . U P B 1
H48A H 0.414490 0.585165 0.511626 0.135 Uiso 0.72(3) 1 calc R U P B 1
H48B H 0.495585 0.614683 0.553766 0.135 Uiso 0.72(3) 1 calc R U P B 1
H48C H 0.573085 0.619963 0.509617 0.135 Uiso 0.72(3) 1 calc R U P B 1
C49 C 0.549(2) 0.7721(13) 0.5221(4) 0.101(4) Uani 0.72(3) 1 d . U P B 1
H49A H 0.592995 0.780304 0.494795 0.151 Uiso 0.72(3) 1 calc R U P B 1
H49B H 0.619579 0.750209 0.542226 0.151 Uiso 0.72(3) 1 calc R U P B 1
H49C H 0.513182 0.824525 0.532399 0.151 Uiso 0.72(3) 1 calc R U P B 1
C47' C 0.416(6) 0.618(3) 0.5248(14) 0.086(6) Uani 0.28(3) 1 d . U P B 2
H47D H 0.316626 0.601235 0.527977 0.129 Uiso 0.28(3) 1 calc R U P B 2
H47E H 0.470573 0.603768 0.550439 0.129 Uiso 0.28(3) 1 calc R U P B 2
H47F H 0.455790 0.588471 0.500817 0.129 Uiso 0.28(3) 1 calc R U P B 2
C48' C 0.342(5) 0.769(3) 0.5470(12) 0.094(6) Uani 0.28(3) 1 d . U P B 2
H48D H 0.366074 0.825870 0.540599 0.140 Uiso 0.28(3) 1 calc R U P B 2
H48E H 0.370353 0.756798 0.576272 0.140 Uiso 0.28(3) 1 calc R U P B 2
H48F H 0.239882 0.760579 0.543104 0.140 Uiso 0.28(3) 1 calc R U P B 2
C49' C 0.589(4) 0.733(3) 0.5173(12) 0.093(6) Uani 0.28(3) 1 d . U P B 2
H49D H 0.643514 0.684251 0.509122 0.140 Uiso 0.28(3) 1 calc R U P B 2
H49E H 0.619722 0.749957 0.545587 0.140 Uiso 0.28(3) 1 calc R U P B 2
H49F H 0.605836 0.777039 0.497299 0.140 Uiso 0.28(3) 1 calc R U P B 2
C50 C 0.7200(5) 0.3659(3) 0.30874(14) 0.0305(11) Uani 1 1 d . . . . .
C51 C 0.8356(6) 0.3470(3) 0.3331(2) 0.0588(17) Uani 1 1 d . . . . .
H51 H 0.901125 0.388921 0.340796 0.071 Uiso 1 1 calc R U . . .
C52 C 0.8601(6) 0.2672(3) 0.3470(2) 0.0591(17) Uani 1 1 d . . . . .
H52 H 0.940645 0.255069 0.364493 0.071 Uiso 1 1 calc R U . . .
C53 C 0.7673(5) 0.2066(3) 0.33523(14) 0.0324(11) Uani 1 1 d . . . . .
C54 C 0.6526(6) 0.2240(3) 0.3104(2) 0.0554(16) Uani 1 1 d . . . . .
H54 H 0.588164 0.181754 0.302387 0.066 Uiso 1 1 calc R U . . .
C55 C 0.6286(6) 0.3036(3) 0.2966(2) 0.0541(16) Uani 1 1 d . . . . .
H55 H 0.548944 0.315191 0.278644 0.065 Uiso 1 1 calc R U . . .
C56 C 0.7892(6) 0.1235(3) 0.34979(16) 0.0416(13) Uani 1 1 d . . . . .
C57 C 0.9245(12) 0.4751(12) 0.5765(4) 0.153(4) Uani 0.633(6) 1 d D U P C 1
H57 H 0.899636 0.421424 0.563140 0.184 Uiso 0.633(6) 1 calc R U P C 1
Cl1 Cl 0.8100(7) 0.5529(4) 0.5590(2) 0.197(3) Uani 0.633(6) 1 d D U P C 1
Cl2 Cl 0.8973(4) 0.4731(2) 0.63274(14) 0.0969(14) Uani 0.633(6) 1 d D U P C 1
Cl3 Cl 1.1112(6) 0.4974(4) 0.5725(2) 0.132(2) Uani 0.633(6) 1 d D U P C 1
C57' C 0.864(4) 0.5073(16) 0.5379(13) 0.201(6) Uani 0.367(6) 1 d D U P C 2
H57' H 0.801177 0.484602 0.515009 0.241 Uiso 0.367(6) 1 calc R U P C 2
Cl1' Cl 0.9160(12) 0.6244(8) 0.5533(5) 0.227(5) Uani 0.367(6) 1 d D U P C 2
Cl2' Cl 0.8579(15) 0.4970(7) 0.5989(5) 0.210(5) Uani 0.367(6) 1 d D U P C 2
Cl3' Cl 1.0685(19) 0.4903(13) 0.5512(6) 0.249(7) Uani 0.367(6) 1 d D U P C 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'
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'
Cl Cl 0.1484 0.1585 '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
N2 Ni1 N4 178.35(16) . . ?
N2 Ni1 N3 89.79(15) . . ?
N4 Ni1 N3 89.92(15) . . ?
N2 Ni1 N1 90.09(15) . . ?
N4 Ni1 N1 90.23(15) . . ?
N3 Ni1 N1 179.00(16) . . ?
C4 N1 C1 105.2(4) . . ?
C4 N1 Ni1 127.1(3) . . ?
C1 N1 Ni1 127.6(3) . . ?
C6 N2 C9 105.0(3) . . ?
C6 N2 Ni1 127.9(3) . . ?
C9 N2 Ni1 127.1(3) . . ?
C11 N3 C14 105.1(4) . . ?
C11 N3 Ni1 127.2(3) . . ?
C14 N3 Ni1 127.6(3) . . ?
C19 N4 C16 104.5(3) . . ?
C19 N4 Ni1 127.9(3) . . ?
C16 N4 Ni1 127.5(3) . . ?
C20 C1 N1 124.6(4) . . ?
C20 C1 C2 125.5(4) . . ?
N1 C1 C2 109.7(4) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
C5 C4 N1 125.2(4) . . ?
C5 C4 C3 125.0(4) . . ?
N1 C4 C3 109.6(4) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 C29 118.6(4) . . ?
C6 C5 C29 119.1(4) . . ?
N2 C6 C5 124.3(4) . . ?
N2 C6 C7 110.2(4) . . ?
C5 C6 C7 125.0(4) . . ?
C8 C7 C6 107.9(4) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 107.3(4) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
C10 C9 N2 125.5(4) . . ?
C10 C9 C8 124.4(4) . . ?
N2 C9 C8 109.6(4) . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 C36 119.3(4) . . ?
C11 C10 C36 119.7(4) . . ?
N3 C11 C10 125.1(4) . . ?
N3 C11 C12 109.8(4) . . ?
C10 C11 C12 124.8(4) . . ?
C13 C12 C11 107.2(4) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 107.4(4) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
C15 C14 N3 124.7(4) . . ?
C15 C14 C13 124.0(4) . . ?
N3 C14 C13 110.5(4) . . ?
C14 C15 C16 122.0(4) . . ?
C14 C15 C50 118.7(4) . . ?
C16 C15 C50 118.9(4) . . ?
C15 C16 N4 124.5(4) . . ?
C15 C16 C17 125.0(4) . . ?
N4 C16 C17 110.2(4) . . ?
C18 C17 C16 107.3(4) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
C17 C18 C19 107.6(4) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C20 125.1(4) . . ?
N4 C19 C18 110.4(4) . . ?
C20 C19 C18 123.9(4) . . ?
C1 C20 C19 121.7(4) . . ?
C1 C20 C21 120.6(4) . . ?
C19 C20 C21 117.1(4) . . ?
C22 C21 C26 118.1(5) . . ?
C22 C21 C20 120.9(4) . . ?
C26 C21 C20 120.8(4) . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 C27 119.8(5) . . ?
C23 C24 C27 121.3(5) . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C21 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C24 178.1(8) . . ?
C27 C28 H28 180.0 . . ?
C30 C29 C34 117.5(4) . . ?
C30 C29 C5 122.2(4) . . ?
C34 C29 C5 120.2(4) . . ?
C29 C30 C31 121.6(5) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 118.2(5) . . ?
C31 C32 C35 120.0(4) . . ?
C33 C32 C35 121.7(5) . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 121.0(5) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
N6 C35 C32 178.6(6) . . ?
C41 C36 C37 119.9(5) . . ?
C41 C36 C10 120.6(4) . . ?
C37 C36 C10 119.5(4) . . ?
C38 C37 C36 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 117.5(5) . . ?
C39 C38 C42 122.3(5) . . ?
C37 C38 C42 120.1(5) . . ?
C38 C39 C40 123.6(5) . . ?
C38 C39 H39 118.2 . . ?
C40 C39 H39 118.2 . . ?
C39 C40 C41 117.2(5) . . ?
C39 C40 C46 124.0(5) . . ?
C41 C40 C46 118.8(6) . . ?
C36 C41 C40 121.0(5) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C44 C42 C45 109.4(6) . . ?
C44 C42 C38 110.3(5) . . ?
C45 C42 C38 112.4(6) . . ?
C43' C42 C38 112.0(19) . . ?
C44 C42 C43 108.8(7) . . ?
C45 C42 C43 106.5(7) . . ?
C38 C42 C43 109.3(6) . . ?
C43' C42 C44' 101(3) . . ?
C38 C42 C44' 113(2) . . ?
C43' C42 C45' 123(3) . . ?
C38 C42 C45' 98.6(18) . . ?
C44' C42 C45' 110(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C43' H43D 109.5 . . ?
C42 C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C42 C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C42 C44' H44D 109.5 . . ?
C42 C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C42 C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C42 C45' H45D 109.5 . . ?
C42 C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C42 C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C48 C46 C47 108.2(9) . . ?
C48 C46 C40 109.8(9) . . ?
C47 C46 C40 112.8(8) . . ?
C40 C46 C47' 102.6(18) . . ?
C48 C46 C49 108.2(9) . . ?
C47 C46 C49 109.5(8) . . ?
C40 C46 C49 108.2(7) . . ?
C40 C46 C48' 109.3(16) . . ?
C47' C46 C48' 118(2) . . ?
C40 C46 C49' 109.7(15) . . ?
C47' C46 C49' 106(2) . . ?
C48' C46 C49' 111(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C47' H47D 109.5 . . ?
C46 C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C46 C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C46 C48' H48D 109.5 . . ?
C46 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C46 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C46 C49' H49D 109.5 . . ?
C46 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C46 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C51 C50 C55 118.5(4) . . ?
C51 C50 C15 120.9(4) . . ?
C55 C50 C15 120.5(4) . . ?
C50 C51 C52 121.2(5) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C53 C52 C51 119.4(5) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 C56 119.4(4) . . ?
C52 C53 C56 120.5(5) . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 120.4(5) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
N7 C56 C53 178.4(6) . . ?
Cl1 C57 Cl3 115.1(10) . . ?
Cl1 C57 Cl2 103.1(7) . . ?
Cl3 C57 Cl2 103.6(8) . . ?
Cl1 C57 H57 111.5 . . ?
Cl3 C57 H57 111.5 . . ?
Cl2 C57 H57 111.5 . . ?
Cl2' C57' Cl3' 80.1(18) . . ?
Cl2' C57' Cl1' 81.7(18) . . ?
Cl3' C57' Cl1' 81.7(19) . . ?
Cl2' C57' H57' 131.3 . . ?
Cl3' C57' H57' 131.3 . . ?
Cl1' C57' H57' 131.3 . . ?
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 N2 1.914(3) . ?
Ni1 N4 1.915(4) . ?
Ni1 N3 1.917(4) . ?
Ni1 N1 1.922(4) . ?
N1 C4 1.388(5) . ?
N1 C1 1.392(6) . ?
N2 C6 1.380(5) . ?
N2 C9 1.395(6) . ?
N3 C11 1.384(6) . ?
N3 C14 1.386(5) . ?
N4 C19 1.384(6) . ?
N4 C16 1.389(5) . ?
N6 C35 1.148(6) . ?
N7 C56 1.142(6) . ?
C1 C20 1.391(6) . ?
C1 C2 1.425(6) . ?
C2 C3 1.342(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.421(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C5 C6 1.389(6) . ?
C5 C29 1.496(6) . ?
C6 C7 1.421(6) . ?
C7 C8 1.339(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.431(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(6) . ?
C10 C11 1.391(6) . ?
C10 C36 1.491(6) . ?
C11 C12 1.438(6) . ?
C12 C13 1.349(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(6) . ?
C15 C16 1.388(6) . ?
C15 C50 1.489(6) . ?
C16 C17 1.426(6) . ?
C17 C18 1.338(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.421(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(6) . ?
C20 C21 1.489(6) . ?
C21 C22 1.375(7) . ?
C21 C26 1.390(7) . ?
C22 C23 1.382(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(8) . ?
C24 C27 1.457(8) . ?
C25 C26 1.376(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.165(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.359(7) . ?
C29 C34 1.363(7) . ?
C30 C31 1.372(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.354(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(7) . ?
C32 C35 1.443(7) . ?
C33 C34 1.372(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C41 1.382(7) . ?
C36 C37 1.400(7) . ?
C37 C38 1.392(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(8) . ?
C38 C42 1.539(8) . ?
C39 C40 1.394(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.401(7) . ?
C40 C46 1.541(8) . ?
C41 H41 0.9500 . ?
C42 C44 1.504(9) . ?
C42 C45 1.526(11) . ?
C42 C43' 1.53(6) . ?
C42 C43 1.554(12) . ?
C42 C44' 1.60(5) . ?
C42 C45' 1.70(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46 C48 1.517(17) . ?
C46 C47 1.531(14) . ?
C46 C47' 1.55(4) . ?
C46 C49 1.553(15) . ?
C46 C48' 1.56(4) . ?
C46 C49' 1.60(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50 C51 1.355(7) . ?
C50 C55 1.383(7) . ?
C51 C52 1.395(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.368(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.352(7) . ?
C53 C56 1.447(7) . ?
C54 C55 1.389(7) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C57 Cl1 1.750(12) . ?
C57 Cl3 1.802(14) . ?
C57 Cl2 1.813(12) . ?
C57 H57 1.0000 . ?
C57' Cl2' 1.95(4) . ?
C57' Cl3' 1.98(4) . ?
C57' Cl1' 2.03(4) . ?
C57' H57' 1.0000 . ?
