#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:18:53 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242561.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_7242561
loop_
_publ_author_name
'Adak, Sarmistha'
'Sun, Yu-Chen'
'Jana, Narayan Ch.'
'Brandão, Paula'
'Wang, Xin-Yi'
'Panja, Anangamohan'
_publ_section_title
;
 Tuneable structures and magnetic properties of pseudohalo-bridged
 dinuclear Ni(ii) complexes derived from {N4} and {N3O} donor ligands
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3371
_journal_page_last               3382
_journal_paper_doi               10.1039/D1CE00202C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C70 H115 N25 Ni4 O8'
_chemical_formula_weight         1669.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-10 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                106.124(2)
_cell_angle_beta                 106.924(2)
_cell_angle_gamma                91.258(2)
_cell_formula_units_Z            2
_cell_length_a                   15.0146(11)
_cell_length_b                   15.3326(10)
_cell_length_c                   18.7906(14)
_cell_measurement_reflns_used    543
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.76
_cell_volume                     3950.7(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            190619
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.195
_diffrn_reflns_theta_min         2.079
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       Block
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         21354
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+2.4635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17043
_reflns_number_total             21354
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00202c2.cif
_cod_data_source_block           f1_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242557--7242562.cif.
;
_cod_database_code               7242561
_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   0.809
_shelx_estimated_absorpt_t_max   0.906
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
NiA Ni -0.02346(2) -0.39394(2) 0.00158(2) 0.01851(5) Uani 1 1 d . . . . .
O1A O -0.15583(8) -0.43919(8) -0.00961(7) 0.0245(2) Uani 1 1 d . . . . .
C2A C -0.20175(12) -0.41450(12) 0.03984(11) 0.0250(3) Uani 1 1 d . . . . .
C3A C -0.29146(12) -0.46316(12) 0.02474(12) 0.0300(4) Uani 1 1 d . . . . .
C4A C -0.34200(14) -0.44126(14) 0.07632(14) 0.0394(5) Uani 1 1 d . . . . .
H4A H -0.401773 -0.473893 0.063705 0.047 Uiso 1 1 calc R U . . .
C5A C -0.30735(16) -0.37210(14) 0.14683(15) 0.0432(5) Uani 1 1 d . . . . .
H5A H -0.341962 -0.358933 0.182848 0.052 Uiso 1 1 calc R U . . .
C6A C -0.22222(15) -0.32334(13) 0.16324(13) 0.0355(4) Uani 1 1 d . . . . .
H6A H -0.198453 -0.275802 0.210992 0.043 Uiso 1 1 calc R U . . .
C7A C -0.16929(12) -0.34213(12) 0.11096(11) 0.0257(3) Uani 1 1 d . . . . .
O8A O -0.32444(10) -0.53839(10) -0.04020(9) 0.0386(3) Uani 1 1 d . . . . .
C9A C -0.34617(16) -0.52160(18) -0.11516(14) 0.0497(6) Uani 1 1 d . . . . .
H9A1 H -0.323951 -0.457427 -0.107608 0.060 Uiso 1 1 calc R U . . .
H9A2 H -0.312794 -0.561734 -0.147403 0.060 Uiso 1 1 calc R U . . .
C10A C -0.44516(19) -0.5384(2) -0.15525(17) 0.0724(9) Uani 1 1 d . . . . .
H10A H -0.466661 -0.602737 -0.165286 0.087 Uiso 1 1 calc R U . . .
H10B H -0.457871 -0.524324 -0.204823 0.087 Uiso 1 1 calc R U . . .
H10C H -0.478423 -0.499562 -0.122989 0.087 Uiso 1 1 calc R U . . .
C11A C -0.08122(12) -0.28572(12) 0.13507(10) 0.0259(4) Uani 1 1 d . . . . .
H11A H -0.066467 -0.239751 0.183868 0.031 Uiso 1 1 calc R U . . .
N12A N -0.02024(10) -0.29011(9) 0.09851(8) 0.0235(3) Uani 1 1 d . . . . .
C13A C 0.06351(13) -0.22309(12) 0.13945(11) 0.0300(4) Uani 1 1 d . . . . .
H13A H 0.060788 -0.190082 0.192013 0.036 Uiso 1 1 calc R U . . .
H13B H 0.062857 -0.177761 0.110722 0.036 Uiso 1 1 calc R U . . .
C14A C 0.15502(12) -0.26627(13) 0.14757(11) 0.0302(4) Uani 1 1 d . . . . .
H14A H 0.205775 -0.223313 0.189822 0.036 Uiso 1 1 calc R U . . .
H14B H 0.148875 -0.322400 0.162818 0.036 Uiso 1 1 calc R U . . .
C15A C 0.18221(12) -0.29036(12) 0.07347(11) 0.0287(4) Uani 1 1 d . . . . .
H15A H 0.180636 -0.236007 0.054633 0.034 Uiso 1 1 calc R U . . .
H15B H 0.247325 -0.306389 0.085368 0.034 Uiso 1 1 calc R U . . .
N16A N 0.11989(10) -0.36765(10) 0.01049(8) 0.0223(3) Uani 1 1 d . . . . .
C17A C 0.13908(12) -0.37357(12) -0.06362(11) 0.0264(4) Uani 1 1 d . . . . .
H17A H 0.118146 -0.436291 -0.099395 0.032 Uiso 1 1 calc R U . . .
H17B H 0.207497 -0.361910 -0.053065 0.032 Uiso 1 1 calc R U . . .
C18A C 0.09007(13) -0.30572(13) -0.10338(12) 0.0311(4) Uani 1 1 d . . . . .
H18A H 0.101855 -0.244747 -0.064316 0.037 Uiso 1 1 calc R U . . .
H18B H 0.118358 -0.301229 -0.143878 0.037 Uiso 1 1 calc R U . . .
C19A C -0.01541(12) -0.33024(13) -0.14110(11) 0.0283(4) Uani 1 1 d . . . . .
H19A H -0.038449 -0.290381 -0.174392 0.034 Uiso 1 1 calc R U . . .
H19B H -0.027143 -0.393985 -0.175561 0.034 Uiso 1 1 calc R U . . .
N20A N -0.07159(10) -0.32187(10) -0.08620(8) 0.0241(3) Uani 1 1 d . . . . .
C21A C -0.07430(14) -0.22421(12) -0.04818(12) 0.0324(4) Uani 1 1 d . . . . .
H21A H -0.101560 -0.194151 -0.087974 0.039 Uiso 1 1 calc R U . . .
H21B H -0.010505 -0.195279 -0.018124 0.039 Uiso 1 1 calc R U . . .
H21C H -0.112623 -0.218359 -0.013223 0.039 Uiso 1 1 calc R U . . .
C22A C -0.16884(12) -0.36069(13) -0.13477(11) 0.0315(4) Uani 1 1 d . . . . .
H22A H -0.210154 -0.350249 -0.102042 0.038 Uiso 1 1 calc R U . . .
H22B H -0.170436 -0.426476 -0.158608 0.038 Uiso 1 1 calc R U . . .
H22C H -0.190145 -0.330966 -0.175738 0.038 Uiso 1 1 calc R U . . .
N23A N -0.02555(10) -0.52167(9) -0.08009(8) 0.0219(3) Uani 1 1 d . . . . .
N24A N -0.03503(10) -0.54731(10) -0.14851(8) 0.0236(3) Uani 1 1 d . . . . .
N25A N -0.04405(13) -0.57401(12) -0.21460(9) 0.0375(4) Uani 1 1 d . . . . .
H16A H 0.1374(14) -0.4154(14) 0.0211(12) 0.027(5) Uiso 1 1 d . . . . .
NiB Ni 0.39882(2) 0.54448(2) 0.50011(2) 0.01670(5) Uani 1 1 d . . . . .
O1B O 0.45849(8) 0.64524(8) 0.47415(7) 0.0232(2) Uani 1 1 d . . . . .
C2B C 0.46963(11) 0.73225(11) 0.50835(10) 0.0211(3) Uani 1 1 d . . . . .
C3B C 0.51733(12) 0.79214(12) 0.48151(11) 0.0255(3) Uani 1 1 d . . . . .
C4B C 0.53163(12) 0.88506(12) 0.51600(11) 0.0292(4) Uani 1 1 d . . . . .
H4B H 0.562749 0.922710 0.496053 0.035 Uiso 1 1 calc R U . . .
C5B C 0.50109(13) 0.92510(12) 0.58001(11) 0.0301(4) Uani 1 1 d . . . . .
H5B H 0.511618 0.989344 0.603791 0.036 Uiso 1 1 calc R U . . .
C6B C 0.45562(12) 0.86986(12) 0.60785(11) 0.0275(4) Uani 1 1 d . . . . .
H6B H 0.434636 0.896738 0.651244 0.033 Uiso 1 1 calc R U . . .
C7B C 0.43921(11) 0.77412(11) 0.57371(10) 0.0224(3) Uani 1 1 d . . . . .
O8B O 0.55790(10) 0.75621(9) 0.42378(8) 0.0334(3) Uani 1 1 d . . . . .
C9B C 0.49529(17) 0.71127(15) 0.34766(12) 0.0426(5) Uani 1 1 d . . . . .
H9B1 H 0.451424 0.664621 0.351151 0.051 Uiso 1 1 calc R U . . .
H9B2 H 0.531714 0.679531 0.313922 0.051 Uiso 1 1 calc R U . . .
C10B C 0.4405(2) 0.7767(2) 0.31148(16) 0.0731(9) Uani 1 1 d . . . . .
H10D H 0.396983 0.801101 0.340126 0.088 Uiso 1 1 calc R U . . .
H10E H 0.405104 0.744875 0.257085 0.088 Uiso 1 1 calc R U . . .
H10F H 0.483490 0.826983 0.313494 0.088 Uiso 1 1 calc R U . . .
C11B C 0.39621(11) 0.72312(11) 0.61205(10) 0.0235(3) Uani 1 1 d . . . . .
H11B H 0.383929 0.758287 0.657788 0.028 Uiso 1 1 calc R U . . .
N12B N 0.37259(10) 0.63659(9) 0.59216(8) 0.0225(3) Uani 1 1 d . . . . .
C13B C 0.33018(13) 0.60633(12) 0.64438(11) 0.0296(4) Uani 1 1 d . . . . .
H13C H 0.261152 0.600612 0.622123 0.036 Uiso 1 1 calc R U . . .
H13D H 0.348057 0.654177 0.695398 0.036 Uiso 1 1 calc R U . . .
C14B C 0.35829(13) 0.51634(12) 0.65768(11) 0.0286(4) Uani 1 1 d . . . . .
H14C H 0.427428 0.518964 0.672628 0.034 Uiso 1 1 calc R U . . .
H14D H 0.339094 0.509047 0.702023 0.034 Uiso 1 1 calc R U . . .
C15B C 0.31659(13) 0.43290(12) 0.58807(11) 0.0285(4) Uani 1 1 d . . . . .
H15C H 0.327057 0.377450 0.605238 0.034 Uiso 1 1 calc R U . . .
H15D H 0.248090 0.434580 0.568437 0.034 Uiso 1 1 calc R U . . .
N16B N 0.35655(10) 0.42594(10) 0.52319(9) 0.0230(3) Uani 1 1 d . . . . .
C17B C 0.30155(13) 0.35117(12) 0.45371(11) 0.0312(4) Uani 1 1 d . . . . .
H17C H 0.288024 0.297880 0.470433 0.037 Uiso 1 1 calc R U . . .
H17D H 0.339823 0.332340 0.418281 0.037 Uiso 1 1 calc R U . . .
C18B C 0.20998(13) 0.37783(15) 0.40945(13) 0.0396(5) Uani 1 1 d . . . . .
H18C H 0.176202 0.405200 0.446849 0.047 Uiso 1 1 calc R U . . .
H18D H 0.170882 0.321746 0.372039 0.047 Uiso 1 1 calc R U . . .
C19B C 0.21997(13) 0.44457(14) 0.36518(12) 0.0364(4) Uani 1 1 d . . . . .
H19C H 0.258327 0.419153 0.331081 0.044 Uiso 1 1 calc R U . . .
H19D H 0.156983 0.448350 0.330966 0.044 Uiso 1 1 calc R U . . .
N20B N 0.26266(11) 0.53896(11) 0.41298(10) 0.0333(4) Uani 1 1 d . . . . .
C21B C 0.27389(16) 0.58855(16) 0.35834(13) 0.0468(6) Uani 1 1 d . . . . .
H21D H 0.317956 0.560022 0.331842 0.056 Uiso 1 1 calc R U . . .
H21E H 0.298102 0.652409 0.387306 0.056 Uiso 1 1 calc R U . . .
H21F H 0.213051 0.586047 0.319670 0.056 Uiso 1 1 calc R U . . .
C22B C 0.19494(15) 0.58430(18) 0.45073(15) 0.0561(7) Uani 1 1 d . . . . .
H22D H 0.136005 0.584183 0.410710 0.067 Uiso 1 1 calc R U . . .
H22E H 0.220821 0.647438 0.480968 0.067 Uiso 1 1 calc R U . . .
H22F H 0.183238 0.551254 0.485472 0.067 Uiso 1 1 calc R U . . .
N23B N 0.46001(9) 0.45926(9) 0.42115(8) 0.0197(3) Uani 1 1 d . . . . .
N24B N 0.43372(9) 0.42876(10) 0.35202(8) 0.0231(3) Uani 1 1 d . . . . .
N25B N 0.40917(13) 0.39871(15) 0.28480(10) 0.0457(5) Uani 1 1 d . . . . .
H16B H 0.4122(16) 0.4105(14) 0.5362(12) 0.032(6) Uiso 1 1 d . . . . .
NiC Ni 0.48357(2) -0.10524(2) 0.00796(2) 0.01589(5) Uani 1 1 d . . . . .
O1C O 0.35010(8) -0.08148(8) -0.00844(7) 0.0224(2) Uani 1 1 d . . . . .
C2C C 0.30461(11) -0.06844(11) 0.04133(10) 0.0206(3) Uani 1 1 d . . . . .
C3C C 0.21100(12) -0.04315(12) 0.01886(11) 0.0265(4) Uani 1 1 d . . . . .
C4C C 0.16007(13) -0.02348(13) 0.07029(12) 0.0320(4) Uani 1 1 d . . . . .
H4C H 0.099029 -0.005535 0.054338 0.038 Uiso 1 1 calc R U . . .
C5C C 0.19755(14) -0.02970(13) 0.14636(12) 0.0343(4) Uani 1 1 d . . . . .
H5C H 0.162251 -0.015446 0.181825 0.041 Uiso 1 1 calc R U . . .
C6C C 0.28488(13) -0.05630(12) 0.16893(11) 0.0303(4) Uani 1 1 d . . . . .
H6C H 0.309464 -0.061357 0.220090 0.036 Uiso 1 1 calc R U . . .
C7C C 0.33973(12) -0.07656(11) 0.11760(10) 0.0226(3) Uani 1 1 d . . . . .
O8C O 0.18085(9) -0.04118(11) -0.05682(9) 0.0388(3) Uani 1 1 d . . . . .
C9C C 0.08452(13) -0.03175(16) -0.08963(14) 0.0428(5) Uani 1 1 d . . . . .
H9C1 H 0.071109 0.030807 -0.066172 0.051 Uiso 1 1 calc R U . . .
H9C2 H 0.044366 -0.075705 -0.079214 0.051 Uiso 1 1 calc R U . . .
C10C C 0.06489(16) -0.0500(2) -0.17511(16) 0.0624(8) Uani 1 1 d . . . . .
H10G H 0.106879 -0.007952 -0.184782 0.075 Uiso 1 1 calc R U . . .
H10H H -0.000295 -0.041006 -0.198636 0.075 Uiso 1 1 calc R U . . .
H10I H 0.075171 -0.113118 -0.198184 0.075 Uiso 1 1 calc R U . . .
C11C C 0.42946(12) -0.10758(11) 0.14614(10) 0.0235(3) Uani 1 1 d . . . . .
H11C H 0.445904 -0.110432 0.198172 0.028 Uiso 1 1 calc R U . . .
N12C N 0.49024(10) -0.13193(9) 0.11030(8) 0.0218(3) Uani 1 1 d . . . . .
C13C C 0.57537(13) -0.16276(13) 0.15479(10) 0.0286(4) Uani 1 1 d . . . . .
H13E H 0.574793 -0.229141 0.131050 0.034 Uiso 1 1 calc R U . . .
H13F H 0.573831 -0.153185 0.208724 0.034 Uiso 1 1 calc R U . . .
C14C C 0.66610(12) -0.11366(12) 0.15766(10) 0.0267(4) Uani 1 1 d . . . . .
H14E H 0.661013 -0.047189 0.170613 0.032 Uiso 1 1 calc R U . . .
H14F H 0.718029 -0.124029 0.199969 0.032 Uiso 1 1 calc R U . . .
C15C C 0.69008(12) -0.14432(13) 0.08204(10) 0.0277(4) Uani 1 1 d . . . . .
H15E H 0.755277 -0.119404 0.091515 0.033 Uiso 1 1 calc R U . . .
H15F H 0.686915 -0.211801 0.065326 0.033 Uiso 1 1 calc R U . . .
N16C N 0.62683(9) -0.11479(10) 0.01827(8) 0.0201(3) Uani 1 1 d . . . . .
C17C C 0.64580(12) -0.15978(12) -0.05578(10) 0.0253(3) Uani 1 1 d . . . . .
H17E H 0.714377 -0.158292 -0.045799 0.030 Uiso 1 1 calc R U . . .
H17F H 0.621540 -0.124895 -0.093149 0.030 Uiso 1 1 calc R U . . .
C18C C 0.60129(13) -0.25853(12) -0.09231(11) 0.0298(4) Uani 1 1 d . . . . .
H18E H 0.629724 -0.289005 -0.132806 0.036 Uiso 1 1 calc R U . . .
H18F H 0.616729 -0.290193 -0.051675 0.036 Uiso 1 1 calc R U . . .
C19C C 0.49557(13) -0.27016(12) -0.12892(10) 0.0275(4) Uani 1 1 d . . . . .
H19E H 0.480049 -0.233509 -0.165863 0.033 Uiso 1 1 calc R U . . .
H19F H 0.475467 -0.335062 -0.159547 0.033 Uiso 1 1 calc R U . . .
N20C N 0.43974(10) -0.24349(10) -0.07381(9) 0.0249(3) Uani 1 1 d . . . . .
C21C C 0.34123(13) -0.24999(14) -0.12217(12) 0.0347(4) Uani 1 1 d . . . . .
H21G H 0.322691 -0.311046 -0.159818 0.042 Uiso 1 1 calc R U . . .
H21H H 0.334872 -0.204006 -0.150083 0.042 Uiso 1 1 calc R U . . .
H21I H 0.300816 -0.239216 -0.088689 0.042 Uiso 1 1 calc R U . . .
C22C C 0.44445(17) -0.31086(13) -0.03020(12) 0.0388(5) Uani 1 1 d . . . . .
H22G H 0.408517 -0.293042 0.006521 0.047 Uiso 1 1 calc R U . . .
H22H H 0.509920 -0.312879 -0.001464 0.047 Uiso 1 1 calc R U . . .
H22I H 0.418039 -0.371349 -0.066738 0.047 Uiso 1 1 calc R U . . .
N23C N 0.47716(9) -0.03966(9) -0.07824(7) 0.0181(3) Uani 1 1 d . . . . .
N24C N 0.45201(10) -0.06719(9) -0.14745(8) 0.0215(3) Uani 1 1 d . . . . .
N25C N 0.42803(15) -0.09274(12) -0.21516(9) 0.0432(5) Uani 1 1 d . . . . .
H16C H 0.6420(13) -0.0599(14) 0.0283(11) 0.020(5) Uiso 1 1 d . . . . .
NiD Ni 0.89534(2) 1.03353(2) 0.50261(2) 0.01578(5) Uani 1 1 d . . . . .
O1D O 0.95005(8) 1.15622(8) 0.50696(7) 0.0226(2) Uani 1 1 d . . . . .
C2D C 0.92594(11) 1.19870(12) 0.45484(11) 0.0246(3) Uani 1 1 d . . . . .
C3D C 0.98206(13) 1.28081(13) 0.46467(13) 0.0330(4) Uani 1 1 d . . . . .
C4D C 0.96153(14) 1.32680(15) 0.40994(15) 0.0430(5) Uani 1 1 d . . . . .
H4D H 0.999968 1.380970 0.418172 0.052 Uiso 1 1 calc R U . . .
C5D C 0.88527(15) 1.29553(17) 0.34239(15) 0.0474(6) Uani 1 1 d . . . . .
H5D H 0.872261 1.327527 0.304521 0.057 Uiso 1 1 calc R U . . .
C6D C 0.82912(14) 1.21776(15) 0.33129(13) 0.0384(5) Uani 1 1 d . . . . .
H6D H 0.776941 1.196542 0.285415 0.046 Uiso 1 1 calc R U . . .
C7D C 0.84726(12) 1.16870(13) 0.38654(11) 0.0268(4) Uani 1 1 d . . . . .
O8D O 1.06310(9) 1.31100(10) 0.52730(9) 0.0385(3) Uani 1 1 d . . . . .
C9D C 1.05314(18) 1.33483(19) 0.60459(16) 0.0595(7) Uani 1 1 d . . . . .
H9D1 H 1.025164 1.393217 0.613483 0.071 Uiso 1 1 calc R U . A 1
H9D2 H 1.008045 1.287480 0.605644 0.071 Uiso 1 1 calc R U . A 1
C10D C 1.1170(10) 1.3420(11) 0.6532(8) 0.048(5) Uani 0.175(8) 1 d . U P B 1
H10J H 1.129957 1.281764 0.659461 0.072 Uiso 0.175(8) 1 calc R U P B 1
H10K H 1.108675 1.381640 0.701111 0.072 Uiso 0.175(8) 1 calc R U P B 1
H10L H 1.169643 1.369131 0.642581 0.072 Uiso 0.175(8) 1 calc R U P B 1
C10E C 1.1009(4) 1.4221(4) 0.6554(3) 0.140(3) Uani 0.825(8) 1 d . . P B 2
H10M H 1.168645 1.420843 0.665927 0.210 Uiso 0.825(8) 1 calc R U P B 2
H10N H 1.085986 1.435480 0.704485 0.210 Uiso 0.825(8) 1 calc R U P B 2
H10O H 1.080581 1.469638 0.630378 0.210 Uiso 0.825(8) 1 calc R U P B 2
C11D C 0.78263(11) 1.08825(12) 0.36824(10) 0.0240(3) Uani 1 1 d . . . . .
H11D H 0.732720 1.075450 0.320783 0.029 Uiso 1 1 calc R U . . .
N12D N 0.78421(9) 1.03185(9) 0.40810(8) 0.0198(3) Uani 1 1 d . . . . .
C13D C 0.70758(11) 0.95651(12) 0.37409(10) 0.0247(3) Uani 1 1 d . . . . .
H13G H 0.672543 0.957031 0.320721 0.030 Uiso 1 1 calc R U . . .
H13H H 0.663816 0.967283 0.405367 0.030 Uiso 1 1 calc R U . . .
C14D C 0.74050(12) 0.86245(12) 0.37037(10) 0.0255(3) Uani 1 1 d . . . . .
H14G H 0.688631 0.815409 0.334572 0.031 Uiso 1 1 calc R U . . .
H14H H 0.792974 0.856490 0.348016 0.031 Uiso 1 1 calc R U . . .
C15D C 0.77247(12) 0.84334(12) 0.44860(10) 0.0255(3) Uani 1 1 d . . . . .
H15G H 0.722152 0.854761 0.473226 0.031 Uiso 1 1 calc R U . . .
H15H H 0.781940 0.777949 0.439635 0.031 Uiso 1 1 calc R U . . .
N16D N 0.86023(9) 0.89938(9) 0.50325(8) 0.0196(3) Uani 1 1 d . . . . .
C17D C 0.87537(12) 0.88763(12) 0.58170(10) 0.0249(3) Uani 1 1 d . . . . .
H17G H 0.942418 0.904942 0.612192 0.030 Uiso 1 1 calc R U . . .
H17H H 0.860060 0.822351 0.575780 0.030 Uiso 1 1 calc R U . . .
C18D C 0.81659(13) 0.94446(13) 0.62660(11) 0.0281(4) Uani 1 1 d . . . . .
H18G H 0.818951 0.922982 0.672104 0.034 Uiso 1 1 calc R U . . .
H18H H 0.750643 0.933322 0.592718 0.034 Uiso 1 1 calc R U . . .
C19D C 0.84640(12) 1.04674(12) 0.65530(10) 0.0255(3) Uani 1 1 d . . . . .
H19G H 0.812045 1.075457 0.691859 0.031 Uiso 1 1 calc R U . . .
H19H H 0.913916 1.057162 0.685190 0.031 Uiso 1 1 calc R U . . .
N20D N 0.83120(9) 1.09456(10) 0.59441(8) 0.0216(3) Uani 1 1 d . . . . .
C21D C 0.87223(14) 1.19066(12) 0.63442(11) 0.0299(4) Uani 1 1 d . . . . .
H21J H 0.858825 1.225704 0.596851 0.036 Uiso 1 1 calc R U . . .
H21K H 0.940180 1.192851 0.656952 0.036 Uiso 1 1 calc R U . . .
H21L H 0.844849 1.217038 0.675953 0.036 Uiso 1 1 calc R U . . .
C22D C 0.72969(12) 1.09540(15) 0.55962(11) 0.0336(4) Uani 1 1 d . . . . .
H22J H 0.699798 1.032508 0.534003 0.040 Uiso 1 1 calc R U . . .
H22K H 0.719223 1.129191 0.521178 0.040 Uiso 1 1 calc R U . . .
H22L H 0.702600 1.125055 0.600580 0.040 Uiso 1 1 calc R U . . .
N23D N 1.02839(9) 1.02845(9) 0.57973(7) 0.0185(3) Uani 1 1 d . . . . .
N24D N 1.06192(9) 1.06243(9) 0.64841(8) 0.0205(3) Uani 1 1 d . . . . .
N25D N 1.09544(11) 1.09479(13) 0.71494(9) 0.0385(4) Uani 1 1 d . . . . .
H16D H 0.9061(15) 0.8743(14) 0.4900(12) 0.026(5) Uiso 1 1 d . . . . .
C26 C 0.35001(18) 0.17780(18) 0.26676(17) 0.0603(7) Uani 1 1 d . . . . .
H26A H 0.375605 0.165679 0.316933 0.090 Uiso 1 1 calc R U . . .
H26B H 0.382827 0.234388 0.267936 0.090 Uiso 1 1 calc R U . . .
H26C H 0.358547 0.126935 0.225131 0.090 Uiso 1 1 calc R U . . .
C27 C 0.25259(18) 0.18709(15) 0.25263(13) 0.0435(5) Uani 1 1 d . . . . .
N28 N 0.17395(18) 0.19372(15) 0.24292(14) 0.0624(6) Uani 1 1 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'
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
O1A NiA N12A 90.17(5) . . ?
O1A NiA N23A 85.21(5) . . ?
N12A NiA N23A 165.74(6) . . ?
O1A NiA N16A 171.21(5) . . ?
N12A NiA N16A 95.88(6) . . ?
N23A NiA N16A 87.40(5) . . ?
O1A NiA N20A 92.55(5) . . ?
N12A NiA N20A 98.69(6) . . ?
N23A NiA N20A 94.99(5) . . ?
N16A NiA N20A 92.82(5) . . ?
O1A NiA N23A 87.60(5) . 2_545 ?
N12A NiA N23A 87.08(5) . 2_545 ?
N23A NiA N23A 79.26(6) . 2_545 ?
N16A NiA N23A 86.36(5) . 2_545 ?
N20A NiA N23A 174.22(5) . 2_545 ?
C2A O1A NiA 128.15(11) . . ?
O1A C2A C7A 124.70(16) . . ?
O1A C2A C3A 119.39(17) . . ?
C7A C2A C3A 115.90(16) . . ?
C4A C3A O8A 118.87(17) . . ?
C4A C3A C2A 121.73(19) . . ?
O8A C3A C2A 119.20(17) . . ?
C3A C4A C5A 121.34(19) . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A H4A 119.3 . . ?
C6A C5A C4A 118.78(19) . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 120.6 . . ?
C5A C6A C7A 121.6(2) . . ?
C5A C6A H6A 119.2 . . ?
C7A C6A H6A 119.2 . . ?
C6A C7A C2A 120.59(17) . . ?
C6A C7A C11A 116.10(17) . . ?
C2A C7A C11A 123.30(16) . . ?
C3A O8A C9A 116.62(16) . . ?
C10A C9A O8A 111.4(2) . . ?
C10A C9A H9A1 109.3 . . ?
O8A C9A H9A1 109.3 . . ?
C10A C9A H9A2 109.3 . . ?
O8A C9A H9A2 109.3 . . ?
H9A1 C9A H9A2 108.0 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N12A C11A C7A 127.93(16) . . ?
N12A C11A H11A 116.0 . . ?
C7A C11A H11A 116.0 . . ?
C11A N12A C13A 114.67(15) . . ?
C11A N12A NiA 124.27(12) . . ?
C13A N12A NiA 120.17(11) . . ?
N12A C13A C14A 113.25(14) . . ?
N12A C13A H13A 108.9 . . ?
C14A C13A H13A 108.9 . . ?
N12A C13A H13B 108.9 . . ?
C14A C13A H13B 108.9 . . ?
H13A C13A H13B 107.7 . . ?
C15A C14A C13A 113.17(16) . . ?
C15A C14A H14A 108.9 . . ?
C13A C14A H14A 108.9 . . ?
C15A C14A H14B 108.9 . . ?
C13A C14A H14B 108.9 . . ?
H14A C14A H14B 107.8 . . ?
N16A C15A C14A 113.25(14) . . ?
N16A C15A H15A 108.9 . . ?
C14A C15A H15A 108.9 . . ?
N16A C15A H15B 108.9 . . ?
C14A C15A H15B 108.9 . . ?
H15A C15A H15B 107.7 . . ?
C17A N16A C15A 109.19(13) . . ?
C17A N16A NiA 115.75(10) . . ?
C15A N16A NiA 121.43(11) . . ?
C17A N16A H16A 104.9(14) . . ?
C15A N16A H16A 106.2(14) . . ?
NiA N16A H16A 96.7(14) . . ?
N16A C17A C18A 112.74(15) . . ?
N16A C17A H17A 109.0 . . ?
C18A C17A H17A 109.0 . . ?
N16A C17A H17B 109.0 . . ?
C18A C17A H17B 109.0 . . ?
H17A C17A H17B 107.8 . . ?
C19A C18A C17A 114.50(15) . . ?
C19A C18A H18A 108.6 . . ?
C17A C18A H18A 108.6 . . ?
C19A C18A H18B 108.6 . . ?
C17A C18A H18B 108.6 . . ?
H18A C18A H18B 107.6 . . ?
N20A C19A C18A 115.74(15) . . ?
N20A C19A H19A 108.3 . . ?
C18A C19A H19A 108.3 . . ?
N20A C19A H19B 108.3 . . ?
C18A C19A H19B 108.3 . . ?
H19A C19A H19B 107.4 . . ?
C21A N20A C22A 107.14(14) . . ?
C21A N20A C19A 109.18(14) . . ?
C22A N20A C19A 106.36(14) . . ?
C21A N20A NiA 110.37(11) . . ?
C22A N20A NiA 108.68(10) . . ?
C19A N20A NiA 114.77(10) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N20A C22A H22A 109.5 . . ?
N20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
N20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N24A N23A NiA 135.05(12) . . ?
N24A N23A NiA 123.39(11) . 2_545 ?
NiA N23A NiA 100.74(6) . 2_545 ?
N25A N24A N23A 178.52(18) . . ?
O1B NiB N12B 91.21(5) . . ?
O1B NiB N16B 169.60(5) . . ?
N12B NiB N16B 96.52(6) . . ?
O1B NiB N23B 83.28(5) . . ?
N12B NiB N23B 166.26(5) . . ?
N16B NiB N23B 87.63(5) . . ?
O1B NiB N20B 93.44(6) . . ?
N12B NiB N20B 97.13(6) . . ?
N16B NiB N20B 92.50(6) . . ?
N23B NiB N20B 95.76(6) . . ?
O1B NiB N23B 86.26(5) . 2_666 ?
N12B NiB N23B 88.40(5) . 2_666 ?
N16B NiB N23B 87.01(5) . 2_666 ?
N23B NiB N23B 78.71(5) . 2_666 ?
N20B NiB N23B 174.47(6) . 2_666 ?
C2B O1B NiB 128.74(11) . . ?
O1B C2B C7B 124.23(15) . . ?
O1B C2B C3B 119.45(15) . . ?
C7B C2B C3B 116.30(15) . . ?
C4B C3B O8B 117.95(16) . . ?
C4B C3B C2B 121.89(16) . . ?
O8B C3B C2B 119.91(15) . . ?
C3B C4B C5B 121.07(17) . . ?
C3B C4B H4B 119.5 . . ?
C5B C4B H4B 119.5 . . ?
C6B C5B C4B 118.80(16) . . ?
C6B C5B H5B 120.6 . . ?
C4B C5B H5B 120.6 . . ?
C5B C6B C7B 121.77(17) . . ?
C5B C6B H6B 119.1 . . ?
C7B C6B H6B 119.1 . . ?
C6B C7B C2B 120.16(16) . . ?
C6B C7B C11B 116.17(15) . . ?
C2B C7B C11B 123.55(15) . . ?
C3B O8B C9B 116.58(15) . . ?
O8B C9B C10B 112.0(2) . . ?
O8B C9B H9B1 109.2 . . ?
C10B C9B H9B1 109.2 . . ?
O8B C9B H9B2 109.2 . . ?
C10B C9B H9B2 109.2 . . ?
H9B1 C9B H9B2 107.9 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N12B C11B C7B 128.44(16) . . ?
N12B C11B H11B 115.8 . . ?
C7B C11B H11B 115.8 . . ?
C11B N12B C13B 114.81(14) . . ?
C11B N12B NiB 123.67(12) . . ?
C13B N12B NiB 121.39(11) . . ?
N12B C13B C14B 114.65(14) . . ?
N12B C13B H13C 108.6 . . ?
C14B C13B H13C 108.6 . . ?
N12B C13B H13D 108.6 . . ?
C14B C13B H13D 108.6 . . ?
H13C C13B H13D 107.6 . . ?
C15B C14B C13B 114.70(16) . . ?
C15B C14B H14C 108.6 . . ?
C13B C14B H14C 108.6 . . ?
C15B C14B H14D 108.6 . . ?
C13B C14B H14D 108.6 . . ?
H14C C14B H14D 107.6 . . ?
N16B C15B C14B 113.65(14) . . ?
N16B C15B H15C 108.8 . . ?
C14B C15B H15C 108.8 . . ?
N16B C15B H15D 108.8 . . ?
C14B C15B H15D 108.8 . . ?
H15C C15B H15D 107.7 . . ?
C17B N16B C15B 109.58(13) . . ?
C17B N16B NiB 115.28(11) . . ?
C15B N16B NiB 120.60(11) . . ?
C17B N16B H16B 106.1(14) . . ?
C15B N16B H16B 108.9(14) . . ?
NiB N16B H16B 94.0(14) . . ?
N16B C17B C18B 113.22(15) . . ?
N16B C17B H17C 108.9 . . ?
C18B C17B H17C 108.9 . . ?
N16B C17B H17D 108.9 . . ?
C18B C17B H17D 108.9 . . ?
H17C C17B H17D 107.7 . . ?
C17B C18B C19B 114.89(16) . . ?
C17B C18B H18C 108.5 . . ?
C19B C18B H18C 108.5 . . ?
C17B C18B H18D 108.5 . . ?
C19B C18B H18D 108.5 . . ?
H18C C18B H18D 107.5 . . ?
N20B C19B C18B 116.46(17) . . ?
N20B C19B H19C 108.2 . . ?
C18B C19B H19C 108.2 . . ?
N20B C19B H19D 108.2 . . ?
C18B C19B H19D 108.2 . . ?
H19C C19B H19D 107.3 . . ?
C21B N20B C22B 107.16(18) . . ?
C21B N20B C19B 106.91(16) . . ?
C22B N20B C19B 108.20(17) . . ?
C21B N20B NiB 109.71(12) . . ?
C22B N20B NiB 110.81(13) . . ?
C19B N20B NiB 113.77(11) . . ?
N20B C21B H21D 109.5 . . ?
N20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N20B C22B H22D 109.5 . . ?
N20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
N20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N24B N23B NiB 131.76(11) . . ?
N24B N23B NiB 126.44(11) . 2_666 ?
NiB N23B NiB 101.28(5) . 2_666 ?
N25B N24B N23B 179.18(19) . . ?
O1C NiC N12C 90.84(5) . . ?
O1C NiC N23C 84.56(5) . . ?
N12C NiC N23C 163.83(5) . . ?
O1C NiC N16C 171.63(5) . . ?
N12C NiC N16C 95.85(5) . . ?
N23C NiC N16C 87.64(5) . . ?
O1C NiC N20C 90.64(5) . . ?
N12C NiC N20C 100.02(6) . . ?
N23C NiC N20C 95.53(5) . . ?
N16C NiC N20C 93.14(6) . . ?
O1C NiC N23C 87.48(5) . 2_655 ?
N12C NiC N23C 86.39(5) . 2_655 ?
N23C NiC N23C 77.94(5) . 2_655 ?
N16C NiC N23C 87.92(5) . 2_655 ?
N20C NiC N23C 173.35(5) . 2_655 ?
C2C O1C NiC 127.85(11) . . ?
O1C C2C C7C 124.96(15) . . ?
O1C C2C C3C 118.23(15) . . ?
C7C C2C C3C 116.81(15) . . ?
O8C C3C C4C 125.51(16) . . ?
O8C C3C C2C 113.05(15) . . ?
C4C C3C C2C 121.45(17) . . ?
C3C C4C C5C 120.56(17) . . ?
C3C C4C H4C 119.7 . . ?
C5C C4C H4C 119.7 . . ?
C6C C5C C4C 119.63(17) . . ?
C6C C5C H5C 120.2 . . ?
C4C C5C H5C 120.2 . . ?
C5C C6C C7C 121.38(18) . . ?
C5C C6C H6C 119.3 . . ?
C7C C6C H6C 119.3 . . ?
C2C C7C C6C 120.10(16) . . ?
C2C C7C C11C 122.93(15) . . ?
C6C C7C C11C 116.94(16) . . ?
C3C O8C C9C 118.12(15) . . ?
O8C C9C C10C 107.99(18) . . ?
O8C C9C H9C1 110.1 . . ?
C10C C9C H9C1 110.1 . . ?
O8C C9C H9C2 110.1 . . ?
C10C C9C H9C2 110.1 . . ?
H9C1 C9C H9C2 108.4 . . ?
C9C C10C H10G 109.5 . . ?
C9C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C9C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
N12C C11C C7C 128.46(16) . . ?
N12C C11C H11C 115.8 . . ?
C7C C11C H11C 115.8 . . ?
C11C N12C C13C 115.77(14) . . ?
C11C N12C NiC 122.28(12) . . ?
C13C N12C NiC 120.79(11) . . ?
N12C C13C C14C 113.72(14) . . ?
N12C C13C H13E 108.8 . . ?
C14C C13C H13E 108.8 . . ?
N12C C13C H13F 108.8 . . ?
C14C C13C H13F 108.8 . . ?
H13E C13C H13F 107.7 . . ?
C15C C14C C13C 113.75(15) . . ?
C15C C14C H14E 108.8 . . ?
C13C C14C H14E 108.8 . . ?
C15C C14C H14F 108.8 . . ?
C13C C14C H14F 108.8 . . ?
H14E C14C H14F 107.7 . . ?
N16C C15C C14C 113.27(13) . . ?
N16C C15C H15E 108.9 . . ?
C14C C15C H15E 108.9 . . ?
N16C C15C H15F 108.9 . . ?
C14C C15C H15F 108.9 . . ?
H15E C15C H15F 107.7 . . ?
C17C N16C C15C 109.31(13) . . ?
C17C N16C NiC 114.75(10) . . ?
C15C N16C NiC 121.41(11) . . ?
C17C N16C H16C 106.3(14) . . ?
C15C N16C H16C 106.3(14) . . ?
NiC N16C H16C 96.5(13) . . ?
N16C C17C C18C 112.87(14) . . ?
N16C C17C H17E 109.0 . . ?
C18C C17C H17E 109.0 . . ?
N16C C17C H17F 109.0 . . ?
C18C C17C H17F 109.0 . . ?
H17E C17C H17F 107.8 . . ?
C19C C18C C17C 114.86(14) . . ?
C19C C18C H18E 108.6 . . ?
C17C C18C H18E 108.6 . . ?
C19C C18C H18F 108.6 . . ?
C17C C18C H18F 108.6 . . ?
H18E C18C H18F 107.5 . . ?
N20C C19C C18C 116.06(14) . . ?
N20C C19C H19E 108.3 . . ?
C18C C19C H19E 108.3 . . ?
N20C C19C H19F 108.3 . . ?
C18C C19C H19F 108.3 . . ?
H19E C19C H19F 107.4 . . ?
C22C N20C C21C 107.22(15) . . ?
C22C N20C C19C 109.33(15) . . ?
C21C N20C C19C 106.47(14) . . ?
C22C N20C NiC 109.86(11) . . ?
C21C N20C NiC 109.75(11) . . ?
C19C N20C NiC 113.96(10) . . ?
N20C C21C H21G 109.5 . . ?
N20C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
N20C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
N20C C22C H22G 109.5 . . ?
N20C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
N20C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
N24C N23C NiC 132.12(11) . . ?
N24C N23C NiC 125.54(11) . 2_655 ?
NiC N23C NiC 102.06(5) . 2_655 ?
N25C N24C N23C 178.87(19) . . ?
O1D NiD N12D 91.42(5) . . ?
O1D NiD N16D 170.78(5) . . ?
N12D NiD N16D 95.91(5) . . ?
O1D NiD N23D 84.83(5) . . ?
N12D NiD N23D 165.76(5) . . ?
N16D NiD N23D 86.71(5) . . ?
O1D NiD N23D 87.81(5) . 2_776 ?
N12D NiD N23D 87.62(5) . 2_776 ?
N16D NiD N23D 86.92(5) . 2_776 ?
N23D NiD N23D 78.53(5) . 2_776 ?
O1D NiD N20D 92.31(5) . . ?
N12D NiD N20D 98.04(5) . . ?
N16D NiD N20D 92.19(5) . . ?
N23D NiD N20D 95.84(5) . . ?
N23D NiD N20D 174.34(5) 2_776 . ?
C2D O1D NiD 127.80(11) . . ?
O1D C2D C7D 124.20(16) . . ?
O1D C2D C3D 119.01(16) . . ?
C7D C2D C3D 116.78(16) . . ?
C4D C3D O8D 118.40(17) . . ?
C4D C3D C2D 121.42(19) . . ?
O8D C3D C2D 119.97(17) . . ?
C3D C4D C5D 121.20(19) . . ?
C3D C4D H4D 119.4 . . ?
C5D C4D H4D 119.4 . . ?
C6D C5D C4D 119.15(19) . . ?
C6D C5D H5D 120.4 . . ?
C4D C5D H5D 120.4 . . ?
C5D C6D C7D 121.5(2) . . ?
C5D C6D H6D 119.2 . . ?
C7D C6D H6D 119.2 . . ?
C6D C7D C2D 119.93(17) . . ?
C6D C7D C11D 116.15(17) . . ?
C2D C7D C11D 123.92(15) . . ?
C3D O8D C9D 117.25(16) . . ?
C10D C9D O8D 116.8(8) . . ?
C10E C9D O8D 114.6(3) . . ?
C10D C9D H9D1 108.1 . . ?
O8D C9D H9D1 108.1 . . ?
C10D C9D H9D2 108.1 . . ?
O8D C9D H9D2 108.1 . . ?
H9D1 C9D H9D2 107.3 . . ?
C9D C10D H10J 109.5 . . ?
C9D C10D H10K 109.5 . . ?
H10J C10D H10K 109.5 . . ?
C9D C10D H10L 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C9D C10E H10M 109.5 . . ?
C9D C10E H10N 109.5 . . ?
H10M C10E H10N 109.5 . . ?
C9D C10E H10O 109.5 . . ?
H10M C10E H10O 109.5 . . ?
H10N C10E H10O 109.5 . . ?
N12D C11D C7D 128.28(16) . . ?
N12D C11D H11D 115.9 . . ?
C7D C11D H11D 115.9 . . ?
C11D N12D C13D 115.40(14) . . ?
C11D N12D NiD 122.71(12) . . ?
C13D N12D NiD 121.21(11) . . ?
N12D C13D C14D 113.85(13) . . ?
N12D C13D H13G 108.8 . . ?
C14D C13D H13G 108.8 . . ?
N12D C13D H13H 108.8 . . ?
C14D C13D H13H 108.8 . . ?
H13G C13D H13H 107.7 . . ?
C15D C14D C13D 114.38(14) . . ?
C15D C14D H14G 108.7 . . ?
C13D C14D H14G 108.7 . . ?
C15D C14D H14H 108.7 . . ?
C13D C14D H14H 108.7 . . ?
H14G C14D H14H 107.6 . . ?
N16D C15D C14D 113.94(14) . . ?
N16D C15D H15G 108.8 . . ?
C14D C15D H15G 108.8 . . ?
N16D C15D H15H 108.8 . . ?
C14D C15D H15H 108.8 . . ?
H15G C15D H15H 107.7 . . ?
C15D N16D C17D 109.20(13) . . ?
C15D N16D NiD 121.56(10) . . ?
C17D N16D NiD 115.30(10) . . ?
C15D N16D H16D 107.2(13) . . ?
C17D N16D H16D 102.1(13) . . ?
NiD N16D H16D 98.5(14) . . ?
N16D C17D C18D 113.10(14) . . ?
N16D C17D H17G 109.0 . . ?
C18D C17D H17G 109.0 . . ?
N16D C17D H17H 109.0 . . ?
C18D C17D H17H 109.0 . . ?
H17G C17D H17H 107.8 . . ?
C17D C18D C19D 115.09(14) . . ?
C17D C18D H18G 108.5 . . ?
C19D C18D H18G 108.5 . . ?
C17D C18D H18H 108.5 . . ?
C19D C18D H18H 108.5 . . ?
H18G C18D H18H 107.5 . . ?
N20D C19D C18D 116.34(14) . . ?
N20D C19D H19G 108.2 . . ?
C18D C19D H19G 108.2 . . ?
N20D C19D H19H 108.2 . . ?
C18D C19D H19H 108.2 . . ?
H19G C19D H19H 107.4 . . ?
C22D N20D C21D 107.23(14) . . ?
C22D N20D C19D 109.01(14) . . ?
C21D N20D C19D 107.06(13) . . ?
C22D N20D NiD 110.27(10) . . ?
C21D N20D NiD 109.66(10) . . ?
C19D N20D NiD 113.38(10) . . ?
N20D C21D H21J 109.5 . . ?
N20D C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
N20D C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
N20D C22D H22J 109.5 . . ?
N20D C22D H22K 109.5 . . ?
H22J C22D H22K 109.5 . . ?
N20D C22D H22L 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
N24D N23D NiD 131.29(11) . . ?
N24D N23D NiD 126.19(10) . 2_776 ?
NiD N23D NiD 101.47(5) . 2_776 ?
N25D N24D N23D 179.12(18) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N28 C27 C26 178.1(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
NiA O1A 2.0226(12) . ?
NiA N12A 2.0468(14) . ?
NiA N23A 2.1192(14) . ?
NiA N16A 2.1301(14) . ?
NiA N20A 2.1949(14) . ?
NiA N23A 2.2048(14) 2_545 ?
O1A C2A 1.293(2) . ?
C2A C7A 1.424(3) . ?
C2A C3A 1.438(2) . ?
C3A C4A 1.374(3) . ?
C3A O8A 1.381(2) . ?
C4A C5A 1.395(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.374(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.410(3) . ?
C6A H6A 0.9500 . ?
C7A C11A 1.444(2) . ?
O8A C9A 1.447(3) . ?
C9A C10A 1.437(3) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A N12A 1.288(2) . ?
C11A H11A 0.9500 . ?
N12A C13A 1.473(2) . ?
C13A C14A 1.524(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.514(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A N16A 1.486(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
N16A C17A 1.481(2) . ?
N16A H16A 0.84(2) . ?
C17A C18A 1.526(2) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.525(3) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A N20A 1.493(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
N20A C21A 1.476(2) . ?
N20A C22A 1.484(2) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
N23A N24A 1.199(2) . ?
N24A N25A 1.160(2) . ?
NiB O1B 2.0100(12) . ?
NiB N12B 2.0507(14) . ?
NiB N16B 2.1075(14) . ?
NiB N23B 2.1267(13) . ?
NiB N20B 2.1986(15) . ?
NiB N23B 2.2162(13) 2_666 ?
O1B C2B 1.293(2) . ?
C2B C7B 1.425(2) . ?
C2B C3B 1.432(2) . ?
C3B C4B 1.374(2) . ?
C3B O8B 1.385(2) . ?
C4B C5B 1.399(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.373(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.413(2) . ?
C6B H6B 0.9500 . ?
C7B C11B 1.452(2) . ?
O8B C9B 1.430(3) . ?
C9B C10B 1.495(3) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B N12B 1.285(2) . ?
C11B H11B 0.9500 . ?
N12B C13B 1.479(2) . ?
C13B C14B 1.517(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.516(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B N16B 1.488(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
N16B C17B 1.483(2) . ?
N16B H16B 0.86(2) . ?
C17B C18B 1.516(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.517(3) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B N20B 1.488(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
N20B C21B 1.480(3) . ?
N20B C22B 1.482(3) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
N23B N24B 1.1908(19) . ?
N24B N25B 1.158(2) . ?
NiC O1C 1.9946(11) . ?
NiC N12C 2.0501(14) . ?
NiC N23C 2.1121(13) . ?
NiC N16C 2.1149(13) . ?
NiC N20C 2.1974(14) . ?
NiC N23C 2.2107(13) 2_655 ?
O1C C2C 1.2865(19) . ?
C2C C7C 1.418(2) . ?
C2C C3C 1.440(2) . ?
C3C O8C 1.370(2) . ?
C3C C4C 1.374(2) . ?
C4C C5C 1.407(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.364(3) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.419(2) . ?
C6C H6C 0.9500 . ?
C7C C11C 1.441(2) . ?
O8C C9C 1.426(2) . ?
C9C C10C 1.489(4) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C11C N12C 1.288(2) . ?
C11C H11C 0.9500 . ?
N12C C13C 1.476(2) . ?
C13C C14C 1.522(3) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.518(2) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C N16C 1.484(2) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
N16C C17C 1.483(2) . ?
N16C H16C 0.82(2) . ?
C17C C18C 1.524(3) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.519(3) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C N20C 1.493(2) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
N20C C22C 1.477(2) . ?
N20C C21C 1.478(2) . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
N23C N24C 1.1892(19) . ?
N24C N25C 1.163(2) . ?
NiD O1D 2.0069(12) . ?
NiD N12D 2.0461(13) . ?
NiD N16D 2.1162(14) . ?
NiD N23D 2.1167(13) . ?
NiD N23D 2.2069(13) 2_776 ?
NiD N20D 2.2111(13) . ?
O1D C2D 1.293(2) . ?
C2D C7D 1.421(3) . ?
C2D C3D 1.436(2) . ?
C3D C4D 1.370(3) . ?
C3D O8D 1.385(2) . ?
C4D C5D 1.394(3) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.375(3) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.413(3) . ?
C6D H6D 0.9500 . ?
C7D C11D 1.449(3) . ?
O8D C9D 1.449(3) . ?
C9D C10D 1.093(14) . ?
C9D C10E 1.438(5) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C10E H10M 0.9800 . ?
C10E H10N 0.9800 . ?
C10E H10O 0.9800 . ?
C11D N12D 1.288(2) . ?
C11D H11D 0.9500 . ?
N12D C13D 1.473(2) . ?
C13D C14D 1.525(2) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C15D 1.520(2) . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D N16D 1.484(2) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
N16D C17D 1.487(2) . ?
N16D H16D 0.86(2) . ?
C17D C18D 1.520(2) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C18D C19D 1.520(3) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C19D N20D 1.490(2) . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
N20D C22D 1.475(2) . ?
N20D C21D 1.480(2) . ?
C21D H21J 0.9800 . ?
C21D H21K 0.9800 . ?
C21D H21L 0.9800 . ?
C22D H22J 0.9800 . ?
C22D H22K 0.9800 . ?
C22D H22L 0.9800 . ?
N23D N24D 1.1946(19) . ?
N24D N25D 1.158(2) . ?
C26 C27 1.426(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N28 1.152(3) . ?
