#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/90/1519000.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_1519000
loop_
_publ_author_name
'Zeng, Wangdong'
'Lee, Sangsu'
'Son, Minjung'
'Ishida, Masatoshi'
'Furukawa, Ko'
'Hu, Pan'
'Sun, Zhe'
'Kim, Dongho'
'Wu, Jishan'
_publ_section_title
;
 Phenalenyl-fused porphyrins with different ground states
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2427
_journal_paper_doi               10.1039/C4SC03866E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C136 H142 N4 Ni O2'
_chemical_formula_weight         1923.24
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-08-13 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                100.921(4)
_cell_angle_beta                 109.976(4)
_cell_angle_gamma                108.180(4)
_cell_formula_units_Z            1
_cell_length_a                   12.8361(14)
_cell_length_b                   15.5717(18)
_cell_length_c                   15.9281(17)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.37
_cell_volume                     2682.0(5)
_computing.cell_refinement       'APEX2 v2013.6--2 (Bruker AXS)'
_computing.data_collection       'APEX2 (Bruker AXS)'
_computing.data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing.molecular_graphics    'Bruker SHELXTL'
_computing.publication_material  'Bruker SHELXTL'
_computing.structure_refinement  'SHELXL--2013 (Sheldrick 2013)'
_computing.structure_solution    'SHELXS--97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            147706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.128
_diffrn_source                   'Sealed Microfocusing Source'
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         12338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0506
_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)+(0.0424P)²+2.3179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9448
_reflns_number_total             12338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc03866e2.cif
_cod_data_source_block           D620
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               1519000
#BEGIN Tags that were not found in dictionaries:
_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. 
;
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
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
C14S C 0.867(2) 0.2072(12) 1.0006(10) 0.050(2) Uani 0.5 1 d D . P A 1
H14A H 0.8197 0.2390 1.0200 0.075 Uiso 0.5 1 calc R U P A 1
H14B H 0.9287 0.2062 1.0568 0.075 Uiso 0.5 1 calc R U P A 1
H14C H 0.8124 0.1414 0.9585 0.075 Uiso 0.5 1 calc R U P A 1
C8S C 0.9271(5) 0.2607(3) 0.9497(4) 0.0486(5) Uani 0.5 1 d DG . P A 1
C9S C 0.9931(6) 0.2240(2) 0.9118(4) 0.0486(5) Uani 0.5 1 d G . P A 1
H9S H 0.9916 0.1627 0.9122 0.058 Uiso 0.5 1 calc R U P A 1
C10S C 1.0612(5) 0.2769(3) 0.8731(4) 0.0486(5) Uani 0.5 1 d G . P A 1
H10S H 1.1063 0.2517 0.8472 0.058 Uiso 0.5 1 calc R U P A 1
C11S C 1.0634(4) 0.3665(3) 0.8725(3) 0.0607(10) Uani 0.5 1 d G . P A 1
H11S H 1.1099 0.4027 0.8461 0.073 Uiso 0.5 1 calc R U P A 1
C12S C 0.9974(5) 0.4033(2) 0.9104(4) 0.0607(10) Uani 0.5 1 d G . P A 1
H12S H 0.9988 0.4646 0.9099 0.073 Uiso 0.5 1 calc R U P A 1
C13S C 0.9292(4) 0.3504(3) 0.9490(4) 0.0607(10) Uani 0.5 1 d G . P A 1
H13S H 0.8841 0.3755 0.9750 0.073 Uiso 0.5 1 calc R U P A 1
C14X C 0.842(2) 0.1816(11) 0.9854(10) 0.050(2) Uani 0.5 1 d D . P B 2
H14X H 0.7918 0.2058 1.0086 0.075 Uiso 0.5 1 calc R U P B 2
H14Y H 0.9023 0.1737 1.0375 0.075 Uiso 0.5 1 calc R U P B 2
H14Z H 0.7906 0.1197 0.9349 0.075 Uiso 0.5 1 calc R U P B 2
C8X C 0.9058(5) 0.2512(3) 0.9477(4) 0.0486(5) Uani 0.5 1 d DG . P B 2
C9X C 0.9950(5) 0.2413(3) 0.9211(4) 0.0486(5) Uani 0.5 1 d G . P B 2
H9X H 1.0200 0.1910 0.9296 0.058 Uiso 0.5 1 calc R U P B 2
C10X C 1.0476(4) 0.3051(3) 0.8820(4) 0.0486(5) Uani 0.5 1 d G . P B 2
H10X H 1.1086 0.2983 0.8637 0.058 Uiso 0.5 1 calc R U P B 2
C11X C 1.0110(4) 0.3787(3) 0.8695(3) 0.0607(10) Uani 0.5 1 d G . P B 2
H11X H 1.0470 0.4222 0.8428 0.073 Uiso 0.5 1 calc R U P B 2
C12X C 0.9218(4) 0.3886(3) 0.8962(4) 0.0607(10) Uani 0.5 1 d G . P B 2
H12X H 0.8968 0.4389 0.8877 0.073 Uiso 0.5 1 calc R U P B 2
C13X C 0.8692(4) 0.3248(3) 0.9353(4) 0.0607(10) Uani 0.5 1 d G . P B 2
H13X H 0.8083 0.3316 0.9535 0.073 Uiso 0.5 1 calc R U P B 2
Ni1 Ni 0.0000 0.0000 0.0000 0.01042(9) Uani 1 2 d S . P . .
N1 N -0.11833(13) -0.04305(10) 0.05138(10) 0.0122(3) Uani 1 1 d . . . . .
N2 N 0.08797(13) 0.12300(10) 0.10293(10) 0.0125(3) Uani 1 1 d . . . . .
O1 O -0.3675(3) -0.20476(19) 0.0724(2) 0.0292(7) Uani 0.5 1 d . . P C 1
O2 O 0.3340(3) 0.3497(2) 0.2536(2) 0.0300(7) Uani 0.5 1 d . . P D 2
C1 C -0.22046(16) -0.13162(12) 0.01645(13) 0.0139(4) Uani 1 1 d . . . . .
C2 C -0.28075(17) -0.13615(13) 0.07789(13) 0.0165(4) Uani 1 1 d . . . . .
H2 H -0.3496 -0.1884 0.0707 0.020 Uiso 0.5 1 calc R U P C 2
C3 C -0.21501(16) -0.04526(13) 0.15215(13) 0.0154(4) Uani 1 1 d . . . . .
C4 C -0.23173(16) -0.00684(13) 0.22920(13) 0.0156(4) Uani 1 1 d . . . . .
C5 C -0.14851(16) 0.08866(12) 0.29165(13) 0.0140(4) Uani 1 1 d . . . . .
C6 C -0.05100(16) 0.14023(12) 0.27245(12) 0.0127(4) Uani 1 1 d . . . . .
C7 C -0.03659(16) 0.09890(12) 0.19153(12) 0.0125(3) Uani 1 1 d . . . . .
C8 C -0.11838(16) 0.00693(12) 0.13106(12) 0.0126(3) Uani 1 1 d . . . . .
C9 C -0.16044(16) 0.13209(13) 0.37167(13) 0.0148(4) Uani 1 1 d . . . . .
H9 H -0.2263 0.0976 0.3835 0.018 Uiso 1 1 calc R U . . .
C10 C -0.07974(16) 0.22338(13) 0.43405(12) 0.0142(4) Uani 1 1 d . . . . .
C11 C 0.01532(16) 0.27319(13) 0.41444(13) 0.0154(4) Uani 1 1 d . . . . .
H11 H 0.0707 0.3362 0.4559 0.019 Uiso 1 1 calc R U . . .
C12 C 0.03217(16) 0.23406(12) 0.33647(12) 0.0141(4) Uani 1 1 d . . . . .
C13 C 0.13396(16) 0.28645(13) 0.32044(13) 0.0159(4) Uani 1 1 d . . . . .
C14 C 0.14603(16) 0.24361(12) 0.24254(13) 0.0153(4) Uani 1 1 d . . . . .
C15 C 0.06075(16) 0.15084(12) 0.17564(12) 0.0128(4) Uani 1 1 d . . . . .
C16 C 0.23569(17) 0.27568(13) 0.20825(13) 0.0166(4) Uani 1 1 d . . . . .
H16 H 0.3061 0.3342 0.2366 0.020 Uiso 0.5 1 calc R U P D 1
C17 C 0.19684(16) 0.20091(12) 0.12219(13) 0.0139(4) Uani 1 1 d . . . . .
C18 C -0.33417(17) -0.06274(12) 0.24845(13) 0.0174(4) Uani 1 1 d . . . . .
C19 C -0.31052(19) -0.10131(13) 0.32174(14) 0.0214(4) Uani 1 1 d . . . . .
C20 C -0.4061(2) -0.14781(14) 0.34237(16) 0.0271(5) Uani 1 1 d . . . . .
H20 H -0.3904 -0.1740 0.3923 0.032 Uiso 1 1 calc R U . . .
C21 C -0.5227(2) -0.15689(14) 0.29236(17) 0.0293(5) Uani 1 1 d . . . . .
C22 C -0.54440(19) -0.12095(15) 0.21824(17) 0.0287(5) Uani 1 1 d . . . . .
H22 H -0.6248 -0.1286 0.1821 0.034 Uiso 1 1 calc R U . . .
C23 C -0.45234(18) -0.07381(14) 0.19463(15) 0.0219(4) Uani 1 1 d . . . . .
C24 C -0.1861(2) -0.09636(16) 0.37601(17) 0.0323(5) Uani 1 1 d . . . . .
H24A H -0.1593 -0.1255 0.3319 0.048 Uiso 1 1 calc R U . . .
H24B H -0.1887 -0.1311 0.4211 0.048 Uiso 1 1 calc R U . . .
H24C H -0.1290 -0.0292 0.4105 0.048 Uiso 1 1 calc R U . . .
C25 C -0.6235(2) -0.20276(17) 0.3193(2) 0.0446(7) Uani 1 1 d . . . . .
H25A H -0.5950 -0.2322 0.3666 0.067 Uiso 1 1 calc R U . . .
H25B H -0.6937 -0.2520 0.2629 0.067 Uiso 1 1 calc R U . . .
H25C H -0.6471 -0.1538 0.3457 0.067 Uiso 1 1 calc R U . . .
C26 C -0.4815(2) -0.03535(17) 0.11346(17) 0.0327(5) Uani 1 1 d . . . . .
H26A H -0.4852 -0.0784 0.0579 0.049 Uiso 1 1 calc R U . . .
H26B H -0.4183 0.0285 0.1314 0.049 Uiso 1 1 calc R U . . .
H26C H -0.5602 -0.0312 0.0982 0.049 Uiso 1 1 calc R U . . .
C27 C 0.22340(16) 0.38426(13) 0.38718(13) 0.0152(4) Uani 1 1 d . . . . .
C28 C 0.22204(16) 0.46463(13) 0.36018(13) 0.0177(4) Uani 1 1 d . . . . .
C29 C 0.30261(18) 0.55517(14) 0.42550(15) 0.0233(4) Uani 1 1 d . . . . .
H29 H 0.3029 0.6100 0.4075 0.028 Uiso 1 1 calc R U . . .
C30 C 0.38230(18) 0.56794(14) 0.51593(15) 0.0256(5) Uani 1 1 d . . . . .
C31 C 0.38349(18) 0.48728(15) 0.54013(14) 0.0253(5) Uani 1 1 d . . . . .
H31 H 0.4390 0.4950 0.6014 0.030 Uiso 1 1 calc R U . . .
C32 C 0.30571(17) 0.39534(14) 0.47729(13) 0.0196(4) Uani 1 1 d . . . . .
C33 C 0.3120(2) 0.31029(15) 0.50785(15) 0.0284(5) Uani 1 1 d . . . . .
H33A H 0.2550 0.2918 0.5360 0.043 Uiso 1 1 calc R U . . .
H33B H 0.3946 0.3274 0.5547 0.043 Uiso 1 1 calc R U . . .
H33C H 0.2904 0.2565 0.4527 0.043 Uiso 1 1 calc R U . . .
C34 C 0.4643(2) 0.66695(16) 0.58636(19) 0.0430(7) Uani 1 1 d . . . . .
H34A H 0.4436 0.6758 0.6403 0.065 Uiso 1 1 calc R U . . .
H34B H 0.4537 0.7147 0.5560 0.065 Uiso 1 1 calc R U . . .
H34C H 0.5490 0.6747 0.6086 0.065 Uiso 1 1 calc R U . . .
C35 C 0.13469(19) 0.45534(16) 0.26435(15) 0.0280(5) Uani 1 1 d . . . . .
H35A H 0.1356 0.5184 0.2637 0.042 Uiso 1 1 calc R U . . .
H35B H 0.0527 0.4114 0.2506 0.042 Uiso 1 1 calc R U . . .
H35C H 0.1587 0.4301 0.2162 0.042 Uiso 1 1 calc R U . . .
C36 C -0.08709(17) 0.27054(13) 0.52439(13) 0.0165(4) Uani 1 1 d . . . . .
C37 C -0.08723(18) 0.36946(14) 0.52670(14) 0.0215(4) Uani 1 1 d . . . . .
H37A H -0.1605 0.3620 0.4738 0.032 Uiso 1 1 calc R U . . .
H37B H -0.0152 0.4087 0.5211 0.032 Uiso 1 1 calc R U . . .
H37C H -0.0861 0.4009 0.5866 0.032 Uiso 1 1 calc R U . . .
C38 C 0.02426(19) 0.28187(15) 0.60989(14) 0.0250(4) Uani 1 1 d . . . . .
H38A H 0.0211 0.3117 0.6684 0.037 Uiso 1 1 calc R U . . .
H38B H 0.0983 0.3224 0.6076 0.037 Uiso 1 1 calc R U . . .
H38C H 0.0246 0.2187 0.6083 0.037 Uiso 1 1 calc R U . . .
C39 C -0.20177(19) 0.21087(14) 0.53093(15) 0.0251(5) Uani 1 1 d . . . . .
H39A H -0.2734 0.2028 0.4762 0.038 Uiso 1 1 calc R U . . .
H39B H -0.2031 0.2436 0.5893 0.038 Uiso 1 1 calc R U . . .
H39C H -0.2024 0.1479 0.5316 0.038 Uiso 1 1 calc R U . . .
C40 C 0.25878(15) 0.20497(12) 0.06580(12) 0.0126(3) Uani 1 1 d . . . . .
C41 C 0.37476(16) 0.29134(12) 0.09919(12) 0.0128(4) Uani 1 1 d . . . . .
C42 C 0.48409(16) 0.28160(13) 0.13417(13) 0.0152(4) Uani 1 1 d . . . . .
H42 H 0.4834 0.2200 0.1319 0.018 Uiso 1 1 calc R U . . .
C43 C 0.59414(16) 0.36061(13) 0.17233(13) 0.0169(4) Uani 1 1 d . . . . .
C44 C 0.59101(17) 0.45002(13) 0.17613(13) 0.0184(4) Uani 1 1 d . . . . .
H44 H 0.6657 0.5049 0.2033 0.022 Uiso 1 1 calc R U . . .
C45 C 0.48354(17) 0.46220(13) 0.14191(13) 0.0170(4) Uani 1 1 d . . . . .
C46 C 0.37481(16) 0.38031(12) 0.10142(12) 0.0148(4) Uani 1 1 d . . . . .
H46 H 0.2998 0.3860 0.0750 0.018 Uiso 1 1 calc R U . . .
C47 C 0.71559(17) 0.35077(14) 0.20623(15) 0.0220(4) Uani 1 1 d . . . . .
C48 C 0.7033(2) 0.25546(17) 0.2217(2) 0.0468(7) Uani 1 1 d . . . . .
H48A H 0.7838 0.2542 0.2474 0.070 Uiso 1 1 calc R U . . .
H48B H 0.6512 0.2033 0.1612 0.070 Uiso 1 1 calc R U . . .
H48C H 0.6672 0.2474 0.2663 0.070 Uiso 1 1 calc R U . . .
C49 C 0.7614(2) 0.3571(2) 0.12955(18) 0.0483(7) Uani 1 1 d . . . . .
H49A H 0.8391 0.3509 0.1494 0.072 Uiso 1 1 calc R U . . .
H49B H 0.7726 0.4192 0.1200 0.072 Uiso 1 1 calc R U . . .
H49C H 0.7019 0.3055 0.0702 0.072 Uiso 1 1 calc R U . . .
C50 C 0.8094(2) 0.43066(17) 0.29825(17) 0.0348(5) Uani 1 1 d . . . . .
H50A H 0.7767 0.4320 0.3456 0.052 Uiso 1 1 calc R U . . .
H50B H 0.8286 0.4922 0.2870 0.052 Uiso 1 1 calc R U . . .
H50C H 0.8833 0.4192 0.3215 0.052 Uiso 1 1 calc R U . . .
C51 C 0.48054(18) 0.56114(13) 0.15108(14) 0.0203(4) Uani 1 1 d . . . . .
C52 C 0.6074(2) 0.64186(15) 0.1932(2) 0.0406(6) Uani 1 1 d . . . . .
H52A H 0.6551 0.6427 0.2566 0.061 Uiso 1 1 calc R U . . .
H52B H 0.6007 0.7034 0.1976 0.061 Uiso 1 1 calc R U . . .
H52C H 0.6479 0.6312 0.1525 0.061 Uiso 1 1 calc R U . . .
C53 C 0.4189(2) 0.57938(16) 0.21573(17) 0.0344(5) Uani 1 1 d . . . . .
H53A H 0.3360 0.5298 0.1880 0.052 Uiso 1 1 calc R U . . .
H53B H 0.4162 0.6424 0.2222 0.052 Uiso 1 1 calc R U . . .
H53C H 0.4651 0.5776 0.2782 0.052 Uiso 1 1 calc R U . . .
C54 C 0.4075(2) 0.56435(17) 0.05456(16) 0.0386(6) Uani 1 1 d . . . . .
H54A H 0.4463 0.5532 0.0126 0.058 Uiso 1 1 calc R U . . .
H54B H 0.4045 0.6273 0.0617 0.058 Uiso 1 1 calc R U . . .
H54C H 0.3248 0.5146 0.0272 0.058 Uiso 1 1 calc R U . . .
C1S C 0.2292(3) 0.01247(18) 0.3383(2) 0.0414(6) Uani 1 1 d . . . . .
C2S C 0.3394(3) 0.03335(17) 0.41146(18) 0.0424(6) Uani 1 1 d . . . . .
H2S H 0.3417 0.0246 0.4694 0.051 Uiso 1 1 calc R U . . .
C3S C 0.4463(3) 0.06667(17) 0.4018(2) 0.0477(7) Uani 1 1 d . . . . .
H3S H 0.5210 0.0794 0.4526 0.057 Uiso 1 1 calc R U . . .
C4S C 0.4452(3) 0.08152(17) 0.3192(2) 0.0473(7) Uani 1 1 d . . . . .
H4S H 0.5190 0.1055 0.3129 0.057 Uiso 1 1 calc R U . . .
C5S C 0.3363(3) 0.06120(19) 0.2457(2) 0.0462(7) Uani 1 1 d . . . . .
H5S H 0.3346 0.0713 0.1883 0.055 Uiso 1 1 calc R U . . .
C6S C 0.2295(3) 0.0263(2) 0.2551(2) 0.0470(7) Uani 1 1 d . . . . .
H6S H 0.1547 0.0114 0.2034 0.056 Uiso 1 1 calc R U . . .
C7S C 0.1124(3) -0.0236(3) 0.3479(3) 0.0657(9) Uani 1 1 d . . . . .
H7S1 H 0.1294 -0.0272 0.4117 0.099 Uiso 1 1 calc R U . . .
H7S2 H 0.0589 -0.0875 0.3010 0.099 Uiso 1 1 calc R U . . .
H7S3 H 0.0725 0.0203 0.3373 0.099 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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'
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
C8S C14S H14A 109.5 . .
C8S C14S H14B 109.5 . .
H14A C14S H14B 109.5 . .
C8S C14S H14C 109.5 . .
H14A C14S H14C 109.5 . .
H14B C14S H14C 109.5 . .
C9S C8S C13S 120.0 . .
C9S C8S C14S 118.4(11) . .
C13S C8S C14S 121.2(11) . .
C8S C9S C10S 120.0 . .
C8S C9S H9S 120.0 . .
C10S C9S H9S 120.0 . .
C11S C10S C9S 120.0 . .
C11S C10S H10S 120.0 . .
C9S C10S H10S 120.0 . .
C10S C11S C12S 120.0 . .
C10S C11S H11S 120.0 . .
C12S C11S H11S 120.0 . .
C11S C12S C13S 120.0 . .
C11S C12S H12S 120.0 . .
C13S C12S H12S 120.0 . .
C12S C13S C8S 120.0 . .
C12S C13S H13S 120.0 . .
C8S C13S H13S 120.0 . .
C8X C14X H14X 109.5 . .
C8X C14X H14Y 109.5 . .
H14X C14X H14Y 109.5 . .
C8X C14X H14Z 109.5 . .
H14X C14X H14Z 109.5 . .
H14Y C14X H14Z 109.5 . .
C9X C8X C13X 120.0 . .
C9X C8X C14X 122.0(12) . .
C13X C8X C14X 118.0(12) . .
C10X C9X C8X 120.0 . .
C10X C9X H9X 120.0 . .
C8X C9X H9X 120.0 . .
C9X C10X C11X 120.0 . .
C9X C10X H10X 120.0 . .
C11X C10X H10X 120.0 . .
C12X C11X C10X 120.0 . .
C12X C11X H11X 120.0 . .
C10X C11X H11X 120.0 . .
C13X C12X C11X 120.0 . .
C13X C12X H12X 120.0 . .
C11X C12X H12X 120.0 . .
C12X C13X C8X 120.0 . .
C12X C13X H13X 120.0 . .
C8X C13X H13X 120.0 . .
N2 Ni1 N2 180.0 . 2
N2 Ni1 N1 89.00(6) . 2
N2 Ni1 N1 91.00(6) 2 2
N2 Ni1 N1 91.00(6) . .
N2 Ni1 N1 89.00(6) 2 .
N1 Ni1 N1 180.0 2 .
C8 N1 C1 104.38(13) . .
C8 N1 Ni1 126.55(11) . .
C1 N1 Ni1 129.06(11) . .
C15 N2 C17 104.16(14) . .
C15 N2 Ni1 126.76(11) . .
C17 N2 Ni1 129.00(11) . .
C40 C1 N1 125.14(15) 2 .
C40 C1 C2 123.46(16) 2 .
N1 C1 C2 111.40(15) . .
O1 C2 C3 125.9(2) . .
O1 C2 C1 128.6(2) . .
C3 C2 C1 105.45(15) . .
C3 C2 H2 127.3 . .
C1 C2 H2 127.3 . .
C4 C3 C2 132.22(16) . .
C4 C3 C8 122.55(16) . .
C2 C3 C8 105.22(15) . .
C3 C4 C5 118.66(16) . .
C3 C4 C18 121.17(16) . .
C5 C4 C18 120.17(15) . .
C9 C5 C6 119.26(16) . .
C9 C5 C4 121.52(16) . .
C6 C5 C4 119.21(15) . .
C5 C6 C12 118.34(15) . .
C5 C6 C7 120.88(16) . .
C12 C6 C7 120.78(15) . .
C8 C7 C15 121.24(16) . .
C8 C7 C6 119.39(15) . .
C15 C7 C6 119.35(16) . .
N1 C8 C7 127.20(16) . .
N1 C8 C3 113.52(15) . .
C7 C8 C3 119.28(15) . .
C10 C9 C5 122.54(16) . .
C10 C9 H9 118.7 . .
C5 C9 H9 118.7 . .
C9 C10 C11 117.65(16) . .
C9 C10 C36 123.59(15) . .
C11 C10 C36 118.73(15) . .
C12 C11 C10 122.55(16) . .
C12 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
C11 C12 C6 119.64(16) . .
C11 C12 C13 120.91(16) . .
C6 C12 C13 119.44(15) . .
C14 C13 C12 118.11(16) . .
C14 C13 C27 121.38(15) . .
C12 C13 C27 120.51(15) . .
C13 C14 C16 131.50(17) . .
C13 C14 C15 123.11(16) . .
C16 C14 C15 105.38(15) . .
N2 C15 C7 127.23(16) . .
N2 C15 C14 113.61(15) . .
C7 C15 C14 119.14(15) . .
O2 C16 C14 124.6(2) . .
O2 C16 C17 129.5(2) . .
C14 C16 C17 105.41(15) . .
C14 C16 H16 127.3 . .
C17 C16 H16 127.3 . .
C40 C17 N2 125.00(16) . .
C40 C17 C16 123.58(16) . .
N2 C17 C16 111.41(15) . .
C19 C18 C23 120.46(17) . .
C19 C18 C4 119.72(18) . .
C23 C18 C4 119.80(17) . .
C20 C19 C18 118.7(2) . .
C20 C19 C24 119.85(19) . .
C18 C19 C24 121.39(17) . .
C21 C20 C19 121.9(2) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C20 C21 C22 118.15(18) . .
C20 C21 C25 121.1(2) . .
C22 C21 C25 120.8(2) . .
C21 C22 C23 122.3(2) . .
C21 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C22 C23 C18 118.39(19) . .
C22 C23 C26 119.79(19) . .
C18 C23 C26 121.82(17) . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C32 C27 C28 120.42(17) . .
C32 C27 C13 119.88(17) . .
C28 C27 C13 119.68(17) . .
C29 C28 C27 118.43(18) . .
C29 C28 C35 119.77(18) . .
C27 C28 C35 121.79(17) . .
C30 C29 C28 122.15(19) . .
C30 C29 H29 118.9 . .
C28 C29 H29 118.9 . .
C31 C30 C29 118.22(18) . .
C31 C30 C34 121.0(2) . .
C29 C30 C34 120.8(2) . .
C30 C31 C32 121.9(2) . .
C30 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
C31 C32 C27 118.87(18) . .
C31 C32 C33 119.27(18) . .
C27 C32 C33 121.85(17) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C30 C34 H34A 109.5 . .
C30 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C30 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C28 C35 H35A 109.5 . .
C28 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C28 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C39 C36 C38 108.97(16) . .
C39 C36 C10 112.13(15) . .
C38 C36 C10 108.23(15) . .
C39 C36 C37 107.98(16) . .
C38 C36 C37 109.45(16) . .
C10 C36 C37 110.04(15) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C1 C40 C17 122.67(16) 2 .
C1 C40 C41 119.66(15) 2 .
C17 C40 C41 117.61(15) . .
C46 C41 C42 119.98(16) . .
C46 C41 C40 121.26(16) . .
C42 C41 C40 118.62(16) . .
C43 C42 C41 120.88(17) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C42 C43 C44 117.68(17) . .
C42 C43 C47 121.73(17) . .
C44 C43 C47 120.55(16) . .
C45 C44 C43 122.86(17) . .
C45 C44 H44 118.6 . .
C43 C44 H44 118.6 . .
C44 C45 C46 117.54(17) . .
C44 C45 C51 122.61(16) . .
C46 C45 C51 119.79(17) . .
C41 C46 C45 120.99(17) . .
C41 C46 H46 119.5 . .
C45 C46 H46 119.5 . .
C48 C47 C50 108.28(19) . .
C48 C47 C49 108.2(2) . .
C50 C47 C49 108.92(19) . .
C48 C47 C43 112.38(16) . .
C50 C47 C43 111.19(17) . .
C49 C47 C43 107.81(17) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C54 C51 C52 108.10(19) . .
C54 C51 C45 110.38(16) . .
C52 C51 C45 112.58(17) . .
C54 C51 C53 108.61(19) . .
C52 C51 C53 108.57(18) . .
C45 C51 C53 108.51(16) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C2S C1S C6S 117.8(3) . .
C2S C1S C7S 121.6(2) . .
C6S C1S C7S 120.5(3) . .
C3S C2S C1S 121.1(2) . .
C3S C2S H2S 119.4 . .
C1S C2S H2S 119.4 . .
C4S C3S C2S 120.4(3) . .
C4S C3S H3S 119.8 . .
C2S C3S H3S 119.8 . .
C5S C4S C3S 119.2(3) . .
C5S C4S H4S 120.4 . .
C3S C4S H4S 120.4 . .
C4S C5S C6S 120.2(3) . .
C4S C5S H5S 119.9 . .
C6S C5S H5S 119.9 . .
C5S C6S C1S 121.3(3) . .
C5S C6S H6S 119.3 . .
C1S C6S H6S 119.3 . .
C1S C7S H7S1 109.5 . .
C1S C7S H7S2 109.5 . .
H7S1 C7S H7S2 109.5 . .
C1S C7S H7S3 109.5 . .
H7S1 C7S H7S3 109.5 . .
H7S2 C7S H7S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C14S C8S 1.495(5) .
C14S H14A 0.9800 .
C14S H14B 0.9800 .
C14S H14C 0.9800 .
C8S C9S 1.3900 .
C8S C13S 1.3900 .
C9S C10S 1.3900 .
C9S H9S 0.9500 .
C10S C11S 1.3900 .
C10S H10S 0.9500 .
C11S C12S 1.3900 .
C11S H11S 0.9500 .
C12S C13S 1.3900 .
C12S H12S 0.9500 .
C13S H13S 0.9500 .
C14X C8X 1.494(5) .
C14X H14X 0.9800 .
C14X H14Y 0.9800 .
C14X H14Z 0.9800 .
C8X C9X 1.3900 .
C8X C13X 1.3900 .
C9X C10X 1.3900 .
C9X H9X 0.9500 .
C10X C11X 1.3900 .
C10X H10X 0.9500 .
C11X C12X 1.3900 .
C11X H11X 0.9500 .
C12X C13X 1.3900 .
C12X H12X 0.9500 .
C13X H13X 0.9500 .
Ni1 N2 1.9563(14) .
Ni1 N2 1.9563(14) 2
Ni1 N1 1.9615(14) 2
Ni1 N1 1.9616(14) .
N1 C8 1.358(2) .
N1 C1 1.419(2) .
N2 C15 1.353(2) .
N2 C17 1.424(2) .
O1 C2 1.243(3) .
O2 C16 1.264(3) .
C1 C40 1.380(2) 2
C1 C2 1.439(2) .
C2 C3 1.433(2) .
C2 H2 0.9500 .
C3 C4 1.375(2) .
C3 C8 1.439(2) .
C4 C5 1.437(2) .
C4 C18 1.498(2) .
C5 C9 1.406(2) .
C5 C6 1.426(2) .
C6 C12 1.426(2) .
C6 C7 1.426(2) .
C7 C8 1.389(2) .
C7 C15 1.394(2) .
C9 C10 1.387(2) .
C9 H9 0.9500 .
C10 C11 1.396(2) .
C10 C36 1.534(2) .
C11 C12 1.393(2) .
C11 H11 0.9500 .
C12 C13 1.442(2) .
C13 C14 1.375(2) .
C13 C27 1.493(2) .
C14 C16 1.431(2) .
C14 C15 1.433(2) .
C16 C17 1.432(2) .
C16 H16 0.9500 .
C17 C40 1.386(2) .
C18 C19 1.398(3) .
C18 C23 1.399(3) .
C19 C20 1.396(3) .
C19 C24 1.503(3) .
C20 C21 1.381(3) .
C20 H20 0.9500 .
C21 C22 1.381(3) .
C21 C25 1.511(3) .
C22 C23 1.394(3) .
C22 H22 0.9500 .
C23 C26 1.508(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C32 1.401(3) .
C27 C28 1.401(3) .
C28 C29 1.392(3) .
C28 C35 1.501(3) .
C29 C30 1.385(3) .
C29 H29 0.9500 .
C30 C31 1.385(3) .
C30 C34 1.506(3) .
C31 C32 1.389(3) .
C31 H31 0.9500 .
C32 C33 1.510(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C39 1.526(2) .
C36 C38 1.533(3) .
C36 C37 1.534(3) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C1 1.380(2) 2
C40 C41 1.499(2) .
C41 C46 1.379(2) .
C41 C42 1.390(3) .
C42 C43 1.387(2) .
C42 H42 0.9500 .
C43 C44 1.396(3) .
C43 C47 1.533(3) .
C44 C45 1.387(3) .
C44 H44 0.9500 .
C45 C46 1.397(2) .
C45 C51 1.534(3) .
C46 H46 0.9500 .
C47 C48 1.519(3) .
C47 C50 1.521(3) .
C47 C49 1.532(3) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C54 1.523(3) .
C51 C52 1.530(3) .
C51 C53 1.534(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C1S C2S 1.382(4) .
C1S C6S 1.383(4) .
C1S C7S 1.501(4) .
C2S C3S 1.380(4) .
C2S H2S 0.9500 .
C3S C4S 1.375(4) .
C3S H3S 0.9500 .
C4S C5S 1.375(4) .
C4S H4S 0.9500 .
C5S C6S 1.379(4) .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
C7S H7S1 0.9800 .
C7S H7S2 0.9800 .
C7S H7S3 0.9800 .
