#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:55:43 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/07/7040733.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_7040733
loop_
_publ_author_name
'Tsou, Lien-Hung'
'Sigrist, Marc'
'Chiang, Ming-Hsi'
'Horng, Er-Chien'
'Chen, Chun-Hsien'
'Huang, Shou-Ling'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 Asymmetric tetranuclear nickel chains with unidirectionally ordered
 2-(α-(5-phenyl)pyridylamino)-1,8-naphthyridine ligands.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17281
_journal_page_last               17289
_journal_paper_doi               10.1039/c6dt03223k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C84.5 H65 Cl8 N18 Ni4 O4 S2'
_chemical_formula_weight         1979.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-17 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.361(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7684(6)
_cell_length_b                   21.7310(10)
_cell_length_c                   26.4842(11)
_cell_measurement_reflns_used    36558
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.22
_cell_volume                     8386.4(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36558
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.5732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         14696
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1246P)²+15.1008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2496
_reflns_number_gt                7684
_reflns_number_total             14696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03223k2.cif
_cod_data_source_block           ic17195
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040731--7040734.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C84.50 H65 Cl8 N18 Ni4 O4 S2'
_cod_database_code               7040733
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.76453(7) 0.20438(5) 0.01322(4) 0.0297(3) Uani 1 1 d . . .
Ni2 Ni 0.76581(7) 0.29595(5) 0.05906(4) 0.0252(3) Uani 1 1 d . . .
Ni3 Ni 0.76694(7) 0.38804(5) 0.10595(4) 0.0250(3) Uani 1 1 d . . .
Ni4 Ni 0.76926(7) 0.48252(5) 0.15363(4) 0.0266(3) Uani 1 1 d . . .
S1 S 0.8366(2) 0.03411(15) -0.08387(12) 0.0713(9) Uani 1 1 d . . .
S2 S 0.7573(3) 0.68608(14) 0.21138(13) 0.0836(11) Uani 1 1 d . . .
N1 N 0.8937(4) 0.1878(3) 0.0601(3) 0.0266(16) Uani 1 1 d . . .
N2 N 0.8670(4) 0.2669(3) 0.1148(2) 0.0276(16) Uani 1 1 d . . .
N3 N 0.8313(4) 0.3469(3) 0.1646(2) 0.0276(16) Uani 1 1 d . . .
N4 N 0.7865(4) 0.4250(3) 0.2163(2) 0.0249(16) Uani 1 1 d . . .
N5 N 0.8344(4) 0.2566(3) -0.0374(3) 0.0312(17) Uani 1 1 d . . .
N6 N 0.8613(4) 0.3347(3) 0.0225(2) 0.0243(15) Uani 1 1 d . . .
N7 N 0.8821(4) 0.4088(3) 0.0857(2) 0.0253(16) Uani 1 1 d . . .
N8 N 0.9079(4) 0.4812(3) 0.1517(2) 0.0269(16) Uani 1 1 d . . .
N9 N 0.6363(4) 0.2356(3) -0.0269(2) 0.0300(17) Uani 1 1 d . . .
N10 N 0.6628(4) 0.3335(3) 0.0085(2) 0.0241(15) Uani 1 1 d . . .
N11 N 0.7008(4) 0.4273(3) 0.0469(2) 0.0254(16) Uani 1 1 d . . .
N12 N 0.7510(4) 0.5219(3) 0.0812(2) 0.0263(16) Uani 1 1 d . . .
N13 N 0.7000(4) 0.1675(3) 0.0726(3) 0.0320(17) Uani 1 1 d . . .
N14 N 0.6733(4) 0.2654(3) 0.1013(2) 0.0264(16) Uani 1 1 d . . .
N15 N 0.6537(4) 0.3653(3) 0.1256(2) 0.0230(15) Uani 1 1 d . . .
N16 N 0.6295(4) 0.4677(3) 0.1456(2) 0.0265(16) Uani 1 1 d . . .
N17 N 0.7621(5) 0.1229(4) -0.0278(3) 0.0342(19) Uani 1 1 d . . .
N18 N 0.7695(4) 0.5624(4) 0.1928(3) 0.0317(17) Uani 1 1 d . . .
C1 C 0.9468(5) 0.1421(4) 0.0498(3) 0.031(2) Uani 1 1 d . . .
H1 H 0.9284 0.1201 0.0188 0.038 Uiso 1 1 calc R . .
C2 C 1.0280(6) 0.1235(4) 0.0807(4) 0.035(2) Uani 1 1 d . . .
H2 H 1.0634 0.0906 0.0705 0.041 Uiso 1 1 calc R . .
C3 C 1.0554(6) 0.1536(4) 0.1260(4) 0.038(2) Uani 1 1 d . . .
H3 H 1.1093 0.1412 0.1483 0.046 Uiso 1 1 calc R . .
C4 C 1.0022(5) 0.2032(4) 0.1389(3) 0.030(2) Uani 1 1 d . . .
C5 C 0.9222(5) 0.2185(4) 0.1046(3) 0.029(2) Uani 1 1 d . . .
C6 C 1.0244(6) 0.2389(4) 0.1842(3) 0.034(2) Uani 1 1 d . . .
H6 H 1.0792 0.2305 0.2073 0.041 Uiso 1 1 calc R . .
C7 C 0.9684(5) 0.2847(4) 0.1946(3) 0.030(2) Uani 1 1 d . . .
H7 H 0.9826 0.3077 0.2254 0.036 Uiso 1 1 calc R . .
C8 C 0.8876(5) 0.2981(4) 0.1589(3) 0.029(2) Uani 1 1 d . . .
C9 C 0.8149(5) 0.3659(4) 0.2122(3) 0.029(2) Uani 1 1 d . . .
C10 C 0.8185(5) 0.3253(4) 0.2546(3) 0.032(2) Uani 1 1 d . . .
H10 H 0.8395 0.2843 0.2522 0.038 Uiso 1 1 calc R . .
C11 C 0.7915(6) 0.3455(4) 0.2994(3) 0.037(2) Uani 1 1 d . . .
H11 H 0.7933 0.3181 0.3275 0.045 Uiso 1 1 calc R . .
C12 C 0.7616(5) 0.4063(4) 0.3033(3) 0.030(2) Uani 1 1 d . . .
C13 C 0.7610(5) 0.4434(4) 0.2600(3) 0.031(2) Uani 1 1 d . . .
H13 H 0.7409 0.4847 0.2619 0.037 Uiso 1 1 calc R . .
C14 C 0.7293(6) 0.4299(4) 0.3498(4) 0.038(2) Uani 1 1 d . . .
C15 C 0.7692(8) 0.4102(5) 0.3972(4) 0.052(3) Uani 1 1 d . . .
H15 H 0.8190 0.3820 0.4008 0.063 Uiso 1 1 calc R . .
C16 C 0.7356(9) 0.4321(5) 0.4411(4) 0.062(3) Uani 1 1 d . . .
H16 H 0.7630 0.4184 0.4742 0.074 Uiso 1 1 calc R . .
C17 C 0.6645(9) 0.4726(5) 0.4364(5) 0.067(4) Uani 1 1 d . . .
H17 H 0.6416 0.4859 0.4661 0.080 Uiso 1 1 calc R . .
C18 C 0.6262(8) 0.4940(5) 0.3901(5) 0.064(3) Uani 1 1 d . . .
H18 H 0.5781 0.5235 0.3873 0.077 Uiso 1 1 calc R . .
C19 C 0.6579(7) 0.4723(5) 0.3460(4) 0.052(3) Uani 1 1 d . . .
H19 H 0.6302 0.4869 0.3133 0.062 Uiso 1 1 calc R . .
C20 C 0.8456(6) 0.2343(4) -0.0825(3) 0.036(2) Uani 1 1 d . . .
H20 H 0.8145 0.1970 -0.0930 0.044 Uiso 1 1 calc R . .
C21 C 0.8979(6) 0.2597(4) -0.1153(4) 0.041(2) Uani 1 1 d . . .
H21 H 0.9021 0.2411 -0.1473 0.049 Uiso 1 1 calc R . .
C22 C 0.9442(6) 0.3134(5) -0.1000(4) 0.045(3) Uani 1 1 d . . .
H22 H 0.9826 0.3320 -0.1212 0.054 Uiso 1 1 calc R . .
C23 C 0.9344(5) 0.3411(4) -0.0523(3) 0.034(2) Uani 1 1 d . . .
C24 C 0.8762(5) 0.3118(4) -0.0227(3) 0.027(2) Uani 1 1 d . . .
C25 C 0.9777(6) 0.3966(4) -0.0331(4) 0.036(2) Uani 1 1 d . . .
H25 H 1.0167 0.4181 -0.0523 0.043 Uiso 1 1 calc R . .
C26 C 0.9631(5) 0.4188(4) 0.0129(3) 0.035(2) Uani 1 1 d . . .
H26 H 0.9927 0.4556 0.0261 0.042 Uiso 1 1 calc R . .
C27 C 0.9040(5) 0.3873(4) 0.0412(3) 0.0255(19) Uani 1 1 d . . .
C28 C 0.9453(5) 0.4443(4) 0.1188(3) 0.0274(19) Uani 1 1 d . . .
C29 C 1.0400(6) 0.4405(4) 0.1227(3) 0.034(2) Uani 1 1 d . . .
H29 H 1.0661 0.4107 0.1031 0.041 Uiso 1 1 calc R . .
C30 C 1.0972(6) 0.4796(4) 0.1549(3) 0.039(2) Uani 1 1 d . . .
H30 H 1.1618 0.4784 0.1561 0.047 Uiso 1 1 calc R . .
C31 C 1.0575(5) 0.5209(4) 0.1854(3) 0.031(2) Uani 1 1 d . . .
C32 C 0.9644(6) 0.5178(4) 0.1832(3) 0.032(2) Uani 1 1 d . . .
H32 H 0.9377 0.5436 0.2058 0.038 Uiso 1 1 calc R . .
C33 C 1.1125(6) 0.5671(5) 0.2182(3) 0.040(2) Uani 1 1 d . . .
C34 C 1.2044(7) 0.5553(5) 0.2386(4) 0.058(3) Uani 1 1 d . . .
H34 H 1.2317 0.5170 0.2325 0.069 Uiso 1 1 calc R . .
C35 C 1.2558(7) 0.6007(6) 0.2684(5) 0.078(4) Uani 1 1 d . . .
H35 H 1.3180 0.5926 0.2825 0.093 Uiso 1 1 calc R . .
C36 C 1.2188(7) 0.6554(5) 0.2774(4) 0.064(3) Uani 1 1 d . . .
H36 H 1.2552 0.6854 0.2974 0.076 Uiso 1 1 calc R . .
C37 C 1.1281(6) 0.6682(5) 0.2578(3) 0.043(2) Uani 1 1 d . . .
H37 H 1.1016 0.7064 0.2650 0.052 Uiso 1 1 calc R . .
C38 C 1.0770(6) 0.6252(4) 0.2278(3) 0.038(2) Uani 1 1 d . . .
H38 H 1.0157 0.6350 0.2130 0.045 Uiso 1 1 calc R . .
C39 C 0.5832(6) 0.1986(4) -0.0583(3) 0.036(2) Uani 1 1 d . . .
H39 H 0.6021 0.1569 -0.0600 0.043 Uiso 1 1 calc R . .
C40 C 0.5024(6) 0.2157(5) -0.0889(4) 0.044(2) Uani 1 1 d . . .
H40 H 0.4687 0.1869 -0.1115 0.052 Uiso 1 1 calc R . .
C41 C 0.4713(6) 0.2752(5) -0.0860(3) 0.042(2) Uani 1 1 d . . .
H41 H 0.4147 0.2876 -0.1058 0.050 Uiso 1 1 calc R . .
C42 C 0.5248(5) 0.3173(4) -0.0533(3) 0.031(2) Uani 1 1 d . . .
C43 C 0.6069(5) 0.2949(4) -0.0237(3) 0.031(2) Uani 1 1 d . . .
C44 C 0.5026(6) 0.3795(4) -0.0471(3) 0.032(2) Uani 1 1 d . . .
H44 H 0.4468 0.3952 -0.0655 0.038 Uiso 1 1 calc R . .
C45 C 0.5588(5) 0.4175(4) -0.0158(3) 0.034(2) Uani 1 1 d . . .
H45 H 0.5432 0.4596 -0.0125 0.041 Uiso 1 1 calc R . .
C46 C 0.6423(5) 0.3929(4) 0.0125(3) 0.0264(19) Uani 1 1 d . . .
C47 C 0.7153(5) 0.4895(4) 0.0390(3) 0.030(2) Uani 1 1 d . . .
C48 C 0.7016(6) 0.5179(4) -0.0094(3) 0.037(2) Uani 1 1 d . . .
H48 H 0.6754 0.4954 -0.0390 0.044 Uiso 1 1 calc R . .
C49 C 0.7267(6) 0.5788(4) -0.0135(3) 0.033(2) Uani 1 1 d . . .
H49 H 0.7152 0.5985 -0.0459 0.039 Uiso 1 1 calc R . .
C50 C 0.7686(5) 0.6119(4) 0.0292(3) 0.032(2) Uani 1 1 d . . .
C51 C 0.7777(5) 0.5815(4) 0.0757(3) 0.028(2) Uani 1 1 d . . .
H51 H 0.8041 0.6033 0.1056 0.033 Uiso 1 1 calc R . .
C52 C 0.8046(6) 0.6752(4) 0.0271(3) 0.034(2) Uani 1 1 d . . .
C53 C 0.8403(6) 0.6944(4) -0.0160(4) 0.040(2) Uani 1 1 d . . .
H53 H 0.8378 0.6675 -0.0444 0.048 Uiso 1 1 calc R . .
C54 C 0.8790(6) 0.7519(5) -0.0176(4) 0.046(3) Uani 1 1 d . . .
H54 H 0.9026 0.7643 -0.0474 0.056 Uiso 1 1 calc R . .
C55 C 0.8838(6) 0.7909(4) 0.0225(4) 0.046(3) Uani 1 1 d . . .
H55 H 0.9120 0.8300 0.0212 0.055 Uiso 1 1 calc R . .
C56 C 0.8472(6) 0.7735(4) 0.0660(4) 0.044(2) Uani 1 1 d . . .
H56 H 0.8484 0.8012 0.0939 0.053 Uiso 1 1 calc R . .
C57 C 0.8096(6) 0.7160(4) 0.0677(3) 0.037(2) Uani 1 1 d . . .
H57 H 0.7863 0.7037 0.0975 0.044 Uiso 1 1 calc R . .
C58 C 0.6932(6) 0.1069(4) 0.0772(3) 0.037(2) Uani 1 1 d . . .
H58 H 0.7183 0.0819 0.0535 0.045 Uiso 1 1 calc R . .
C59 C 0.6516(6) 0.0775(4) 0.1142(4) 0.046(3) Uani 1 1 d . . .
H59 H 0.6504 0.0338 0.1164 0.055 Uiso 1 1 calc R . .
C60 C 0.6125(6) 0.1133(4) 0.1475(4) 0.046(3) Uani 1 1 d . . .
H60 H 0.5829 0.0946 0.1729 0.055 Uiso 1 1 calc R . .
C61 C 0.6163(6) 0.1785(4) 0.1440(3) 0.036(2) Uani 1 1 d . . .
C62 C 0.6620(5) 0.2030(4) 0.1064(3) 0.029(2) Uani 1 1 d . . .
C63 C 0.5779(6) 0.2190(4) 0.1754(3) 0.036(2) Uani 1 1 d . . .
H63 H 0.5471 0.2035 0.2015 0.043 Uiso 1 1 calc R . .
C64 C 0.5843(6) 0.2801(4) 0.1689(3) 0.034(2) Uani 1 1 d . . .
H64 H 0.5549 0.3075 0.1889 0.041 Uiso 1 1 calc R . .
C65 C 0.6359(5) 0.3039(4) 0.1315(3) 0.028(2) Uani 1 1 d . . .
C66 C 0.5926(5) 0.4115(4) 0.1351(3) 0.028(2) Uani 1 1 d . . .
C67 C 0.4976(5) 0.4023(4) 0.1314(3) 0.031(2) Uani 1 1 d . . .
H67 H 0.4709 0.3631 0.1231 0.037 Uiso 1 1 calc R . .
C68 C 0.4432(6) 0.4533(4) 0.1406(3) 0.034(2) Uani 1 1 d . . .
H68 H 0.3792 0.4479 0.1401 0.040 Uiso 1 1 calc R . .
C69 C 0.4814(6) 0.5106(4) 0.1502(3) 0.030(2) Uani 1 1 d . . .
C70 C 0.5746(5) 0.5153(4) 0.1517(3) 0.030(2) Uani 1 1 d . . .
H70 H 0.6018 0.5548 0.1574 0.036 Uiso 1 1 calc R . .
C71 C 0.4272(6) 0.5670(5) 0.1577(3) 0.039(2) Uani 1 1 d . . .
C72 C 0.3352(6) 0.5713(5) 0.1361(3) 0.049(3) Uani 1 1 d . . .
H72 H 0.3059 0.5368 0.1184 0.059 Uiso 1 1 calc R . .
C73 C 0.2852(7) 0.6241(5) 0.1395(4) 0.063(3) Uani 1 1 d . . .
H73 H 0.2219 0.6256 0.1253 0.076 Uiso 1 1 calc R . .
C74 C 0.3278(7) 0.6747(5) 0.1637(4) 0.060(3) Uani 1 1 d . . .
H74 H 0.2944 0.7119 0.1645 0.073 Uiso 1 1 calc R . .
C75 C 0.4184(7) 0.6723(5) 0.1867(4) 0.048(3) Uani 1 1 d . . .
H75 H 0.4466 0.7069 0.2046 0.057 Uiso 1 1 calc R . .
C76 C 0.4682(7) 0.6182(4) 0.1832(4) 0.045(2) Uani 1 1 d . . .
H76 H 0.5309 0.6164 0.1986 0.053 Uiso 1 1 calc R . .
C77 C 0.7906(7) 0.0872(5) -0.0505(4) 0.051(3) Uani 1 1 d . . .
C78 C 0.7628(6) 0.6132(5) 0.2009(3) 0.038(2) Uani 1 1 d . . .
Cl1 Cl 0.25961(18) 0.33048(14) 0.16665(11) 0.0588(7) Uani 1 1 d . . .
O1 O 0.1963(5) 0.2823(4) 0.1465(4) 0.097(3) Uani 1 1 d . . .
O2 O 0.2485(5) 0.3798(3) 0.1318(3) 0.062(2) Uani 1 1 d . . .
O3 O 0.3510(5) 0.3071(4) 0.1715(3) 0.078(2) Uani 1 1 d . . .
O4 O 0.2423(8) 0.3474(6) 0.2151(3) 0.135(4) Uani 1 1 d . . .
C79 C 0.4461(9) 0.3989(7) 0.3074(5) 0.098(5) Uani 1 1 d . . .
H79A H 0.4852 0.4017 0.3414 0.117 Uiso 1 1 calc R . .
H79B H 0.3906 0.3746 0.3104 0.117 Uiso 1 1 calc R . .
C80 C 0.4943(9) 0.3731(7) 0.2713(5) 0.089(4) Uani 1 1 d . . .
H80A H 0.5442 0.4010 0.2649 0.107 Uiso 1 1 calc R . .
H80B H 0.4526 0.3662 0.2385 0.107 Uiso 1 1 calc R . .
Cl2 Cl 0.4151(2) 0.47652(17) 0.28094(14) 0.0902(11) Uani 1 1 d . . .
Cl3 Cl 0.54224(19) 0.29932(14) 0.29757(11) 0.0611(8) Uani 1 1 d . . .
C81 C 0.6071(9) 0.0376(7) -0.1700(6) 0.099(5) Uani 1 1 d . . .
H81A H 0.6299 0.0441 -0.1331 0.119 Uiso 1 1 calc R . .
H81B H 0.6241 -0.0046 -0.1789 0.119 Uiso 1 1 calc R . .
C82 C 0.6514(10) 0.0821(6) -0.2000(5) 0.087(4) Uani 1 1 d . . .
H82A H 0.6239 0.0785 -0.2365 0.105 Uiso 1 1 calc R . .
H82B H 0.7175 0.0721 -0.1968 0.105 Uiso 1 1 calc R . .
Cl4 Cl 0.4859(2) 0.0449(2) -0.18150(18) 0.1215(15) Uani 1 1 d . . .
Cl5 Cl 0.6389(3) 0.15988(18) -0.17893(14) 0.1010(12) Uani 1 1 d . . .
C83 C 0.3437(14) 0.1839(6) 0.0934(7) 0.095(6) Uani 0.715(13) 1 d PD A 1
H83A H 0.3001 0.2150 0.1026 0.114 Uiso 0.715(13) 1 calc PR A 1
H83B H 0.3991 0.1838 0.1201 0.114 Uiso 0.715(13) 1 calc PR A 1
C84 C 0.3683(13) 0.1975(7) 0.0428(7) 0.117(8) Uani 0.715(13) 1 d PD A 1
H84A H 0.3123 0.1993 0.0167 0.140 Uiso 0.715(13) 1 calc PR A 1
H84B H 0.4086 0.1647 0.0330 0.140 Uiso 0.715(13) 1 calc PR A 1
C83' C 0.387(2) 0.141(2) 0.0611(17) 0.095(6) Uani 0.285(13) 1 d PD A 2
H83C H 0.4355 0.1267 0.0889 0.114 Uiso 0.285(13) 1 calc PR A 2
H83D H 0.3873 0.1090 0.0342 0.114 Uiso 0.285(13) 1 calc PR A 2
C84' C 0.443(3) 0.1875(6) 0.0388(17) 0.117(8) Uani 0.285(13) 1 d PD A 2
H84C H 0.4347 0.1794 0.0016 0.140 Uiso 0.285(13) 1 calc PR A 2
H84D H 0.5077 0.1788 0.0527 0.140 Uiso 0.285(13) 1 calc PR A 2
Cl6 Cl 0.2914(3) 0.1089(2) 0.08750(17) 0.1246(15) Uani 1 1 d D . .
Cl7 Cl 0.4262(3) 0.2692(3) 0.04625(18) 0.150(2) Uani 1 1 d D . .
C85 C 0.5000 0.0000 0.0000 0.350 Uiso 1 2 d SD . .
H85A H 0.5494 -0.0168 0.0261 0.420 Uiso 0.50 1 calc PR B .
H85B H 0.4516 -0.0315 -0.0088 0.420 Uiso 0.50 1 calc PR . .
Cl8 Cl 0.5434(15) 0.0251(10) -0.0549(6) 0.330(11) Uiso 0.50 1 d PD B -1
Cl9 Cl 0.4542(16) 0.0697(7) 0.0214(8) 0.350 Uiso 0.50 1 d PD B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
N17 Ni1 N13 95.5(3) . .
N17 Ni1 N9 94.1(3) . .
N13 Ni1 N9 91.2(3) . .
N17 Ni1 N1 95.7(3) . .
N13 Ni1 N1 88.4(2) . .
N9 Ni1 N1 170.2(3) . .
N17 Ni1 N5 95.3(3) . .
N13 Ni1 N5 169.0(3) . .
N9 Ni1 N5 89.9(3) . .
N1 Ni1 N5 88.7(2) . .
N17 Ni1 Ni2 179.5(2) . .
N13 Ni1 Ni2 84.40(19) . .
N9 Ni1 Ni2 85.38(19) . .
N1 Ni1 Ni2 84.84(18) . .
N5 Ni1 Ni2 84.8(2) . .
N14 Ni2 N6 173.4(3) . .
N14 Ni2 N2 88.8(3) . .
N6 Ni2 N2 89.4(3) . .
N14 Ni2 N10 89.8(2) . .
N6 Ni2 N10 91.3(2) . .
N2 Ni2 N10 173.4(3) . .
N14 Ni2 Ni1 93.4(2) . .
N6 Ni2 Ni1 93.09(19) . .
N2 Ni2 Ni1 93.2(2) . .
N10 Ni2 Ni1 93.31(19) . .
N14 Ni2 Ni3 86.2(2) . .
N6 Ni2 Ni3 87.27(19) . .
N2 Ni2 Ni3 86.5(2) . .
N10 Ni2 Ni3 86.94(19) . .
Ni1 Ni2 Ni3 179.55(6) . .
N15 Ni3 N11 89.2(3) . .
N15 Ni3 N3 89.9(3) . .
N11 Ni3 N3 178.5(3) . .
N15 Ni3 N7 178.5(3) . .
N11 Ni3 N7 91.4(3) . .
N3 Ni3 N7 89.5(3) . .
N15 Ni3 Ni2 89.61(19) . .
N11 Ni3 Ni2 89.4(2) . .
N3 Ni3 Ni2 89.5(2) . .
N7 Ni3 Ni2 89.1(2) . .
N15 Ni3 Ni4 90.89(19) . .
N11 Ni3 Ni4 90.6(2) . .
N3 Ni3 Ni4 90.6(2) . .
N7 Ni3 Ni4 90.4(2) . .
Ni2 Ni3 Ni4 179.50(6) . .
N18 Ni4 N8 96.1(3) . .
N18 Ni4 N4 96.7(3) . .
N8 Ni4 N4 91.0(2) . .
N18 Ni4 N16 96.0(3) . .
N8 Ni4 N16 167.9(3) . .
N4 Ni4 N16 88.8(2) . .
N18 Ni4 N12 96.3(3) . .
N8 Ni4 N12 87.9(2) . .
N4 Ni4 N12 166.9(3) . .
N16 Ni4 N12 89.5(3) . .
N18 Ni4 Ni3 179.1(2) . .
N8 Ni4 Ni3 84.53(19) . .
N4 Ni4 Ni3 83.94(18) . .
N16 Ni4 Ni3 83.38(18) . .
N12 Ni4 Ni3 83.01(19) . .
C1 N1 C5 115.9(7) . .
C1 N1 Ni1 120.8(6) . .
C5 N1 Ni1 123.0(5) . .
C8 N2 C5 119.8(7) . .
C8 N2 Ni2 120.9(5) . .
C5 N2 Ni2 118.9(6) . .
C8 N3 C9 122.0(7) . .
C8 N3 Ni3 120.2(5) . .
C9 N3 Ni3 117.6(5) . .
C13 N4 C9 119.1(7) . .
C13 N4 Ni4 120.1(5) . .
C9 N4 Ni4 120.5(5) . .
C20 N5 C24 117.3(7) . .
C20 N5 Ni1 120.8(6) . .
C24 N5 Ni1 121.6(5) . .
C24 N6 C27 120.0(7) . .
C24 N6 Ni2 120.0(5) . .
C27 N6 Ni2 119.7(5) . .
C27 N7 C28 120.3(7) . .
C27 N7 Ni3 120.5(5) . .
C28 N7 Ni3 119.0(5) . .
C32 N8 C28 118.0(7) . .
C32 N8 Ni4 119.9(5) . .
C28 N8 Ni4 122.1(5) . .
C39 N9 C43 116.9(7) . .
C39 N9 Ni1 120.7(6) . .
C43 N9 Ni1 122.4(6) . .
C46 N10 C43 121.3(7) . .
C46 N10 Ni2 119.5(5) . .
C43 N10 Ni2 118.3(5) . .
C46 N11 C47 121.8(7) . .
C46 N11 Ni3 119.0(5) . .
C47 N11 Ni3 119.2(5) . .
C47 N12 C51 118.9(7) . .
C47 N12 Ni4 121.6(6) . .
C51 N12 Ni4 119.5(6) . .
C58 N13 C62 117.0(7) . .
C58 N13 Ni1 119.4(6) . .
C62 N13 Ni1 123.6(6) . .
C65 N14 C62 119.5(7) . .
C65 N14 Ni2 120.5(6) . .
C62 N14 Ni2 118.8(5) . .
C65 N15 C66 122.4(6) . .
C65 N15 Ni3 118.5(5) . .
C66 N15 Ni3 119.1(5) . .
C70 N16 C66 119.4(7) . .
C70 N16 Ni4 118.8(5) . .
C66 N16 Ni4 121.7(5) . .
C77 N17 Ni1 155.2(8) . .
C78 N18 Ni4 160.3(7) . .
N1 C1 C2 125.3(8) . .
C3 C2 C1 118.6(8) . .
C2 C3 C4 118.8(8) . .
C3 C4 C5 117.7(8) . .
C3 C4 C6 124.2(8) . .
C5 C4 C6 118.0(8) . .
N1 C5 N2 115.7(7) . .
N1 C5 C4 123.6(7) . .
N2 C5 C4 120.8(8) . .
C7 C6 C4 120.7(8) . .
C6 C7 C8 119.2(8) . .
N2 C8 N3 115.6(7) . .
N2 C8 C7 121.3(8) . .
N3 C8 C7 122.8(8) . .
N4 C9 N3 117.1(7) . .
N4 C9 C10 119.6(8) . .
N3 C9 C10 123.0(8) . .
C11 C10 C9 120.2(8) . .
C10 C11 C12 120.0(8) . .
C13 C12 C11 116.2(8) . .
C13 C12 C14 121.4(8) . .
C11 C12 C14 122.4(8) . .
N4 C13 C12 124.9(8) . .
C15 C14 C19 118.9(9) . .
C15 C14 C12 120.4(9) . .
C19 C14 C12 120.7(9) . .
C14 C15 C16 119.4(11) . .
C17 C16 C15 120.6(11) . .
C18 C17 C16 120.8(11) . .
C17 C18 C19 119.5(11) . .
C14 C19 C18 120.8(10) . .
N5 C20 C21 126.2(9) . .
C20 C21 C22 117.4(9) . .
C21 C22 C23 119.8(9) . .
C24 C23 C25 117.8(8) . .
C24 C23 C22 117.6(9) . .
C25 C23 C22 124.7(8) . .
N6 C24 N5 116.3(7) . .
N6 C24 C23 122.1(8) . .
N5 C24 C23 121.6(8) . .
C26 C25 C23 119.6(8) . .
C25 C26 C27 120.3(9) . .
N7 C27 N6 116.4(7) . .
N7 C27 C26 123.2(8) . .
N6 C27 C26 120.3(7) . .
N8 C28 C29 119.7(8) . .
N8 C28 N7 115.1(7) . .
C29 C28 N7 125.0(7) . .
C28 C29 C30 120.9(8) . .
C29 C30 C31 118.5(8) . .
C32 C31 C30 117.2(8) . .
C32 C31 C33 120.7(8) . .
C30 C31 C33 122.1(7) . .
N8 C32 C31 125.1(8) . .
C34 C33 C38 117.4(9) . .
C34 C33 C31 120.6(9) . .
C38 C33 C31 121.9(8) . .
C33 C34 C35 119.3(10) . .
C36 C35 C34 121.4(10) . .
C35 C36 C37 120.6(10) . .
C38 C37 C36 119.2(9) . .
C37 C38 C33 122.0(8) . .
N9 C39 C40 125.0(8) . .
C41 C40 C39 119.1(9) . .
C40 C41 C42 118.9(9) . .
C44 C42 C41 125.2(8) . .
C44 C42 C43 117.4(8) . .
C41 C42 C43 117.4(8) . .
N9 C43 N10 116.8(7) . .
N9 C43 C42 122.7(8) . .
N10 C43 C42 120.5(8) . .
C45 C44 C42 121.8(8) . .
C44 C45 C46 118.6(8) . .
N10 C46 N11 117.0(7) . .
N10 C46 C45 120.4(8) . .
N11 C46 C45 122.5(8) . .
N12 C47 N11 115.5(7) . .
N12 C47 C48 120.3(8) . .
N11 C47 C48 124.1(8) . .
C49 C48 C47 119.3(8) . .
C48 C49 C50 121.2(8) . .
C51 C50 C49 116.1(8) . .
C51 C50 C52 119.6(8) . .
C49 C50 C52 124.3(8) . .
N12 C51 C50 124.0(8) . .
C57 C52 C53 117.6(8) . .
C57 C52 C50 122.7(8) . .
C53 C52 C50 119.6(8) . .
C54 C53 C52 120.7(9) . .
C55 C54 C53 120.7(9) . .
C54 C55 C56 120.0(9) . .
C57 C56 C55 119.0(9) . .
C56 C57 C52 121.9(9) . .
N13 C58 C59 124.5(8) . .
C60 C59 C58 118.1(9) . .
C59 C60 C61 119.9(9) . .
C63 C61 C62 118.4(8) . .
C63 C61 C60 124.5(8) . .
C62 C61 C60 117.1(8) . .
N13 C62 N14 115.0(7) . .
N13 C62 C61 123.3(8) . .
N14 C62 C61 121.7(8) . .
C64 C63 C61 120.2(8) . .
C63 C64 C65 120.0(8) . .
N14 C65 N15 115.9(7) . .
N14 C65 C64 120.0(8) . .
N15 C65 C64 124.0(7) . .
N16 C66 N15 115.8(7) . .
N16 C66 C67 120.6(8) . .
N15 C66 C67 123.5(8) . .
C66 C67 C68 117.8(8) . .
C69 C68 C67 121.0(8) . .
C68 C69 C70 116.9(8) . .
C68 C69 C71 123.7(8) . .
C70 C69 C71 119.4(8) . .
N16 C70 C69 124.2(8) . .
C76 C71 C72 117.8(9) . .
C76 C71 C69 121.4(8) . .
C72 C71 C69 120.6(9) . .
C73 C72 C71 121.9(10) . .
C74 C73 C72 119.2(10) . .
C73 C74 C75 121.0(10) . .
C74 C75 C76 119.1(10) . .
C71 C76 C75 120.9(9) . .
N17 C77 S1 178.4(10) . .
N18 C78 S2 177.5(9) . .
O4 Cl1 O2 112.5(6) . .
O4 Cl1 O3 108.8(6) . .
O2 Cl1 O3 109.7(5) . .
O4 Cl1 O1 109.0(7) . .
O2 Cl1 O1 108.1(5) . .
O3 Cl1 O1 108.7(5) . .
C80 C79 Cl2 103.2(10) . .
C79 C80 Cl3 107.3(10) . .
C82 C81 Cl4 111.9(11) . .
C81 C82 Cl5 111.9(9) . .
C84 C83 Cl6 105.5(8) . .
C83 C84 Cl7 108.5(9) . .
C84' C83' Cl6 158(4) . .
C83' C84' Cl7 122(3) . .
C83 Cl6 C83' 48.6(16) . .
C84 Cl7 C84' 37.1(11) . .
Cl8 C85 Cl8 179.999(1) 3_655 .
Cl8 C85 Cl9 101.9(6) 3_655 3_655
Cl8 C85 Cl9 78.1(6) . 3_655
Cl8 C85 Cl9 78.1(6) 3_655 .
Cl8 C85 Cl9 101.9(6) . .
Cl9 C85 Cl9 180.0(13) 3_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N17 2.074(8) .
Ni1 N13 2.124(7) .
Ni1 N9 2.126(7) .
Ni1 N1 2.130(7) .
Ni1 N5 2.145(7) .
Ni1 Ni2 2.3296(15) .
Ni2 N14 2.015(6) .
Ni2 N6 2.019(6) .
Ni2 N2 2.024(6) .
Ni2 N10 2.028(6) .
Ni2 Ni3 2.3537(15) .
Ni3 N15 1.896(6) .
Ni3 N11 1.906(6) .
Ni3 N3 1.907(7) .
Ni3 N7 1.919(6) .
Ni3 Ni4 2.4077(15) .
Ni4 N18 2.022(8) .
Ni4 N8 2.056(6) .
Ni4 N4 2.060(7) .
Ni4 N16 2.065(6) .
Ni4 N12 2.076(6) .
S1 C77 1.665(13) .
S2 C78 1.612(10) .
N1 C1 1.322(10) .
N1 C5 1.360(10) .
N2 C8 1.343(10) .
N2 C5 1.384(10) .
N3 C8 1.370(10) .
N3 C9 1.384(10) .
N4 C13 1.336(10) .
N4 C9 1.361(10) .
N5 C20 1.324(10) .
N5 C24 1.376(10) .
N6 C24 1.348(10) .
N6 C27 1.358(10) .
N7 C27 1.356(10) .
N7 C28 1.402(10) .
N8 C32 1.341(10) .
N8 C28 1.366(10) .
N9 C39 1.319(10) .
N9 C43 1.367(11) .
N10 C46 1.334(10) .
N10 C43 1.372(10) .
N11 C46 1.371(10) .
N11 C47 1.389(10) .
N12 C47 1.354(10) .
N12 C51 1.369(10) .
N13 C58 1.328(10) .
N13 C62 1.367(10) .
N14 C65 1.336(10) .
N14 C62 1.375(10) .
N15 C65 1.374(10) .
N15 C66 1.399(10) .
N16 C70 1.339(10) .
N16 C66 1.348(10) .
N17 C77 1.105(12) .
N18 C78 1.133(11) .
C1 C2 1.397(11) .
C2 C3 1.368(12) .
C3 C4 1.409(11) .
C4 C5 1.409(11) .
C4 C6 1.420(12) .
C6 C7 1.351(11) .
C7 C8 1.427(11) .
C9 C10 1.422(11) .
C10 C11 1.382(11) .
C11 C12 1.402(12) .
C12 C13 1.401(11) .
C12 C14 1.483(12) .
C14 C15 1.367(13) .
C14 C19 1.392(13) .
C15 C16 1.419(14) .
C16 C17 1.359(16) .
C17 C18 1.346(16) .
C18 C19 1.408(14) .
C20 C21 1.369(12) .
C21 C22 1.380(13) .
C22 C23 1.430(12) .
C23 C24 1.404(11) .
C23 C25 1.421(12) .
C25 C26 1.359(11) .
C26 C27 1.416(11) .
C28 C29 1.388(11) .
C29 C30 1.390(12) .
C30 C31 1.401(12) .
C31 C32 1.368(11) .
C31 C33 1.479(12) .
C33 C34 1.400(12) .
C33 C38 1.407(12) .
C34 C35 1.406(14) .
C35 C36 1.345(14) .
C36 C37 1.384(13) .
C37 C38 1.371(12) .
C39 C40 1.379(12) .
C40 C41 1.378(13) .
C41 C42 1.411(12) .
C42 C44 1.406(12) .
C42 C43 1.419(11) .
C44 C45 1.356(12) .
C45 C46 1.438(11) .
C47 C48 1.407(11) .
C48 C49 1.384(12) .
C49 C50 1.397(12) .
C50 C51 1.385(11) .
C50 C52 1.479(12) .
C52 C57 1.385(12) .
C52 C53 1.396(11) .
C53 C54 1.378(12) .
C54 C55 1.353(13) .
C55 C56 1.401(13) .
C56 C57 1.372(12) .
C58 C59 1.395(12) .
C59 C60 1.373(13) .
C60 C61 1.421(12) .
C61 C63 1.394(12) .
C61 C62 1.397(11) .
C63 C64 1.342(11) .
C64 C65 1.441(11) .
C66 C67 1.405(11) .
C67 C68 1.413(11) .
C68 C69 1.373(12) .
C69 C70 1.374(11) .
C69 C71 1.496(12) .
C71 C76 1.388(13) .
C71 C72 1.389(12) .
C72 C73 1.376(13) .
C73 C74 1.372(15) .
C74 C75 1.378(13) .
C75 C76 1.398(12) .
Cl1 O4 1.397(9) .
Cl1 O2 1.406(7) .
Cl1 O3 1.428(7) .
Cl1 O1 1.447(9) .
C79 C80 1.399(16) .
C79 Cl2 1.854(15) .
C80 Cl3 1.843(15) .
C81 C82 1.470(17) .
C81 Cl4 1.774(13) .
C82 Cl5 1.799(13) .
C83 C84 1.475(10) .
C83 Cl6 1.800(9) .
C84 Cl7 1.773(9) .
C83' C84' 1.495(10) .
C83' Cl6 1.805(10) .
C84' Cl7 1.806(10) .
C85 Cl8 1.769(9) 3_655
C85 Cl8 1.769(9) .
C85 Cl9 1.788(9) 3_655
C85 Cl9 1.788(9) .
