#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:57:37 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/25/1542592.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_1542592
loop_
_publ_author_name
'Fukui, Norihito'
'Lee, Seung-Kyu'
'Kato, Kenichi'
'Shimizu, Daiki'
'Tanaka, Takayuki'
'Lee, Sangsu'
'Yorimitsu, Hideki'
'Kim, Dongho'
'Osuka, Atsuhiro'
_publ_section_title
;
 Regioselective phenylene-fusion reactions of Ni(ii)-porphyrins controlled
 by an electron-withdrawing meso-substituent
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4059
_journal_paper_doi               10.1039/C5SC04748J
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C64.5 H68 Cl7.5 N5 Ni O2'
_chemical_formula_weight         1269.82
_chemical_name_systematic
'doubly 10,12- and 18,20-phenylene-fused meso-nitoroporphyrin'
_space_group_IT_number           60
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-27 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0983(14)
_cell_length_b                   34.992(5)
_cell_length_c                   32.965(4)
_cell_measurement_temperature    93(2)
_cell_volume                     12802(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            41301
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         6.58
_exptl_absorpt_coefficient_mu    3.679
_exptl_absorpt_correction_T_max  0.8374
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5292
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.731
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         10800
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1805P)²+19.0833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.2889
_reflns_number_gt                8278
_reflns_number_total             10800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04748j2.cif
_cod_data_source_block           40319fu
_cod_depositor_comments
'Adding full bibliography for 1542591--1542594.cif.'
_cod_original_sg_symbol_H-M      'P bcn'
_cod_original_formula_sum        'C64.50 H68 Cl7.50 N5 Ni O2'
_cod_database_code               1542592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
C1 C 0.3360(4) 0.37457(13) 0.30498(13) 0.0413(10) Uani 1 1 d . . .
C2 C 0.3269(4) 0.41558(14) 0.30138(14) 0.0491(11) Uani 1 1 d . . .
H1 H 0.3136 0.4333 0.3228 0.059 Uiso 1 1 calc R . .
C3 C 0.3410(4) 0.42384(13) 0.26160(13) 0.0449(10) Uani 1 1 d . . .
H2 H 0.3407 0.4486 0.2498 0.054 Uiso 1 1 calc R . .
C4 C 0.3565(4) 0.38875(13) 0.24056(13) 0.0396(10) Uani 1 1 d . . .
C5 C 0.3628(4) 0.38291(12) 0.19942(12) 0.0384(9) Uani 1 1 d . . .
C6 C 0.3464(4) 0.34671(12) 0.18268(12) 0.0385(9) Uani 1 1 d . . .
C7 C 0.3232(4) 0.34804(13) 0.14032(13) 0.0439(10) Uani 1 1 d . . .
C8 C 0.2913(4) 0.31213(12) 0.12964(12) 0.0441(10) Uani 1 1 d . . .
H3 H 0.2676 0.3037 0.1034 0.053 Uiso 1 1 calc R . .
C9 C 0.3005(4) 0.28886(12) 0.16606(12) 0.0403(9) Uani 1 1 d . . .
C10 C 0.2798(3) 0.25004(12) 0.16900(12) 0.0347(9) Uani 1 1 d . . .
C11 C 0.3006(3) 0.23126(12) 0.20581(11) 0.0339(8) Uani 1 1 d . . .
C12 C 0.2969(3) 0.19038(12) 0.21282(12) 0.0353(9) Uani 1 1 d . . .
H106 H 0.2743 0.1713 0.1938 0.042 Uiso 1 1 calc R . .
C13 C 0.3325(3) 0.18463(12) 0.25232(12) 0.0336(9) Uani 1 1 d . . .
C14 C 0.3566(3) 0.22187(13) 0.26759(12) 0.0339(9) Uani 1 1 d . . .
C15 C 0.3915(3) 0.22148(12) 0.30831(12) 0.0358(9) Uani 1 1 d . . .
C16 C 0.3928(4) 0.25464(13) 0.33059(12) 0.0379(9) Uani 1 1 d . . .
C17 C 0.3967(4) 0.25852(14) 0.37410(12) 0.0449(10) Uani 1 1 d . . .
H5 H 0.4128 0.2387 0.3930 0.054 Uiso 1 1 calc R . .
C18 C 0.3735(4) 0.29521(15) 0.38321(13) 0.0494(11) Uani 1 1 d . . .
H6 H 0.3691 0.3060 0.4096 0.059 Uiso 1 1 calc R . .
C19 C 0.3565(4) 0.31515(14) 0.34529(13) 0.0445(10) Uani 1 1 d . . .
C20 C 0.3355(4) 0.35372(14) 0.34088(13) 0.0467(11) Uani 1 1 d . C .
C21 C 0.3662(4) 0.40978(13) 0.16401(13) 0.0425(10) Uani 1 1 d . . .
C22 C 0.3941(4) 0.44771(12) 0.16300(13) 0.0425(10) Uani 1 1 d . . .
H7 H 0.4145 0.4608 0.1873 0.051 Uiso 1 1 calc R . .
C23 C 0.3925(4) 0.46726(13) 0.12595(14) 0.0461(10) Uani 1 1 d . A .
C24 C 0.3613(5) 0.44681(14) 0.09130(14) 0.0518(12) Uani 1 1 d . . .
H8 H 0.3566 0.4604 0.0664 0.062 Uiso 1 1 calc R . .
C25 C 0.3365(5) 0.40800(14) 0.09051(14) 0.0530(12) Uani 1 1 d . . .
C26 C 0.3393(4) 0.38903(13) 0.12779(13) 0.0457(11) Uani 1 1 d . . .
C27 C 0.4270(4) 0.50998(13) 0.12348(14) 0.0497(11) Uani 1 1 d . . .
C31 C 0.3045(8) 0.38679(15) 0.05045(15) 0.0754(19) Uani 1 1 d . . .
C32 C 0.3112(9) 0.41490(17) 0.01374(17) 0.103(3) Uani 1 1 d . . .
H32 H 0.2865 0.4016 -0.0111 0.155 Uiso 1 1 calc R . .
H33 H 0.3940 0.4242 0.0107 0.155 Uiso 1 1 calc R . .
H34 H 0.2573 0.4366 0.0186 0.155 Uiso 1 1 calc R . .
C33 C 0.4035(8) 0.35643(16) 0.04256(16) 0.089(2) Uani 1 1 d . . .
H35 H 0.4157 0.3412 0.0671 0.133 Uiso 1 1 calc R . .
H36 H 0.4789 0.3692 0.0353 0.133 Uiso 1 1 calc R . .
H37 H 0.3783 0.3397 0.0203 0.133 Uiso 1 1 calc R . .
C34 C 0.1806(8) 0.37015(18) 0.0530(2) 0.092(2) Uani 1 1 d . . .
H38 H 0.1760 0.3527 0.0762 0.139 Uiso 1 1 calc R . .
H39 H 0.1629 0.3561 0.0280 0.139 Uiso 1 1 calc R . .
H40 H 0.1217 0.3908 0.0564 0.139 Uiso 1 1 calc R . .
C35 C 0.2340(3) 0.22807(12) 0.13302(11) 0.0334(8) Uani 1 1 d . . .
C36 C 0.2919(4) 0.22969(12) 0.09560(11) 0.0354(9) Uani 1 1 d . . .
H18 H 0.3666 0.2428 0.0933 0.042 Uiso 1 1 calc R . .
C37 C 0.2414(3) 0.21224(11) 0.06127(11) 0.0344(8) Uani 1 1 d . B .
C38 C 0.1329(4) 0.19244(12) 0.06641(13) 0.0385(9) Uani 1 1 d . . .
H19 H 0.0968 0.1807 0.0434 0.046 Uiso 1 1 calc R . .
C39 C 0.0757(3) 0.18919(12) 0.10402(13) 0.0389(9) Uani 1 1 d . . .
C40 C 0.1269(3) 0.20754(12) 0.13717(12) 0.0368(9) Uani 1 1 d . . .
H20 H 0.0887 0.2061 0.1629 0.044 Uiso 1 1 calc R . .
C41 C 0.2989(4) 0.21610(13) 0.01919(12) 0.0425(10) Uani 1 1 d U . .
C45 C -0.0436(4) 0.16721(13) 0.10787(15) 0.0473(11) Uani 1 1 d . . .
C46 C -0.1417(4) 0.18987(16) 0.0852(2) 0.0662(16) Uani 1 1 d . . .
H41 H -0.1188 0.1926 0.0567 0.099 Uiso 1 1 calc R . .
H42 H -0.1501 0.2152 0.0976 0.099 Uiso 1 1 calc R . .
H43 H -0.2185 0.1762 0.0871 0.099 Uiso 1 1 calc R . .
C47 C -0.0324(6) 0.12867(17) 0.0879(3) 0.093(2) Uani 1 1 d . . .
H44 H 0.0307 0.1138 0.1015 0.139 Uiso 1 1 calc R . .
H45 H -0.0114 0.1320 0.0593 0.139 Uiso 1 1 calc R . .
H46 H -0.1094 0.1150 0.0900 0.139 Uiso 1 1 calc R . .
C48 C -0.0825(6) 0.1627(3) 0.1515(2) 0.102(3) Uani 1 1 d . . .
H47 H -0.1623 0.1507 0.1525 0.154 Uiso 1 1 calc R . .
H48 H -0.0860 0.1878 0.1645 0.154 Uiso 1 1 calc R . .
H49 H -0.0243 0.1465 0.1659 0.154 Uiso 1 1 calc R . .
C49 C 0.3558(3) 0.15757(13) 0.28585(12) 0.0347(9) Uani 1 1 d . . .
C50 C 0.3814(4) 0.10237(13) 0.32827(12) 0.0391(9) Uani 1 1 d . . .
H30 H 0.3717 0.0757 0.3324 0.047 Uiso 1 1 calc R . .
C51 C 0.3410(3) 0.11823(13) 0.29090(12) 0.0358(9) Uani 1 1 d . . .
C52 C 0.4340(3) 0.12359(13) 0.35910(12) 0.0401(10) Uani 1 1 d . . .
C53 C 0.4408(3) 0.16364(13) 0.35436(12) 0.0397(9) Uani 1 1 d . . .
H31 H 0.4738 0.1791 0.3753 0.048 Uiso 1 1 calc R . .
C54 C 0.3994(3) 0.18005(12) 0.31921(12) 0.0367(9) Uani 1 1 d . . .
C55 C 0.2812(3) 0.09276(13) 0.25885(12) 0.0376(9) Uani 1 1 d . . .
C56 C 0.1532(3) 0.10762(14) 0.25078(13) 0.0420(10) Uani 1 1 d . . .
H50 H 0.1044 0.1048 0.2754 0.063 Uiso 1 1 calc R . .
H51 H 0.1167 0.0929 0.2287 0.063 Uiso 1 1 calc R . .
H52 H 0.1568 0.1347 0.2431 0.063 Uiso 1 1 calc R . .
C57 C 0.3548(3) 0.09304(13) 0.21919(13) 0.0402(9) Uani 1 1 d . . .
H53 H 0.3701 0.1195 0.2109 0.060 Uiso 1 1 calc R . .
H54 H 0.3095 0.0799 0.1979 0.060 Uiso 1 1 calc R . .
H55 H 0.4318 0.0799 0.2236 0.060 Uiso 1 1 calc R . .
C58 C 0.2689(4) 0.05097(14) 0.27246(14) 0.0487(11) Uani 1 1 d . . .
H56 H 0.3492 0.0400 0.2766 0.073 Uiso 1 1 calc R . .
H57 H 0.2263 0.0364 0.2515 0.073 Uiso 1 1 calc R . .
H58 H 0.2234 0.0499 0.2979 0.073 Uiso 1 1 calc R . .
C59 C 0.4884(4) 0.10511(15) 0.39725(13) 0.0499(12) Uani 1 1 d . . .
C60 C 0.4786(6) 0.06121(18) 0.39644(18) 0.0695(16) Uani 1 1 d . . .
H59 H 0.5212 0.0505 0.4199 0.104 Uiso 1 1 calc R . .
H60 H 0.5149 0.0514 0.3714 0.104 Uiso 1 1 calc R . .
H61 H 0.3936 0.0537 0.3975 0.104 Uiso 1 1 calc R . .
C61 C 0.4219(6) 0.1206(2) 0.43475(15) 0.082(2) Uani 1 1 d . . .
H62 H 0.4525 0.1078 0.4591 0.123 Uiso 1 1 calc R . .
H63 H 0.3354 0.1155 0.4320 0.123 Uiso 1 1 calc R . .
H64 H 0.4355 0.1482 0.4370 0.123 Uiso 1 1 calc R . .
C62 C 0.6227(4) 0.11586(15) 0.39935(15) 0.0529(12) Uani 1 1 d . . .
H65 H 0.6310 0.1437 0.3991 0.079 Uiso 1 1 calc R . .
H66 H 0.6649 0.1051 0.3759 0.079 Uiso 1 1 calc R . .
H67 H 0.6578 0.1056 0.4244 0.079 Uiso 1 1 calc R . .
N1 N 0.3509(3) 0.35796(11) 0.26779(10) 0.0391(8) Uani 1 1 d . . .
N2 N 0.3322(3) 0.31202(10) 0.19909(10) 0.0387(8) Uani 1 1 d . . .
N3 N 0.3367(3) 0.25035(11) 0.24106(10) 0.0364(8) Uani 1 1 d . . .
N4 N 0.3693(3) 0.29033(11) 0.31318(11) 0.0398(8) Uani 1 1 d . . .
Ni1 Ni 0.34980(6) 0.30268(2) 0.25523(2) 0.0356(3) Uani 1 1 d . . .
N5 N 0.3099(5) 0.37585(14) 0.37835(11) 0.0606(12) Uani 1 1 d . . .
C67 C 0.4184(12) 0.5281(3) 0.0816(3) 0.042(3) Uani 0.37 1 d P A 1
H68 H 0.4422 0.5550 0.0833 0.063 Uiso 0.37 1 calc PR A 1
H69 H 0.3353 0.5263 0.0718 0.063 Uiso 0.37 1 calc PR A 1
H70 H 0.4722 0.5146 0.0629 0.063 Uiso 0.37 1 calc PR A 1
C68 C 0.3436(14) 0.5338(3) 0.1515(4) 0.054(3) Uani 0.37 1 d P A 1
H71 H 0.3469 0.5234 0.1791 0.082 Uiso 0.37 1 calc PR A 1
H72 H 0.2606 0.5324 0.1415 0.082 Uiso 0.37 1 calc PR A 1
H73 H 0.3704 0.5604 0.1517 0.082 Uiso 0.37 1 calc PR A 1
C69 C 0.5612(12) 0.5161(4) 0.1381(4) 0.049(3) Uani 0.37 1 d P A 1
H74 H 0.5717 0.5048 0.1650 0.073 Uiso 0.37 1 calc PR A 1
H75 H 0.5786 0.5436 0.1394 0.073 Uiso 0.37 1 calc PR A 1
H76 H 0.6164 0.5039 0.1189 0.073 Uiso 0.37 1 calc PR A 1
C28 C 0.3152(10) 0.5306(3) 0.1081(4) 0.077(3) Uani 0.63 1 d P A 2
H77 H 0.2491 0.5271 0.1275 0.115 Uiso 0.63 1 calc PR A 2
H78 H 0.2919 0.5202 0.0817 0.115 Uiso 0.63 1 calc PR A 2
H79 H 0.3327 0.5580 0.1054 0.115 Uiso 0.63 1 calc PR A 2
C29 C 0.4573(14) 0.5262(3) 0.1652(3) 0.091(4) Uani 0.63 1 d P A 2
H80 H 0.3877 0.5233 0.1832 0.136 Uiso 0.63 1 calc PR A 2
H81 H 0.4775 0.5534 0.1626 0.136 Uiso 0.63 1 calc PR A 2
H82 H 0.5263 0.5124 0.1765 0.136 Uiso 0.63 1 calc PR A 2
C30 C 0.5259(11) 0.5137(3) 0.0943(4) 0.086(3) Uani 0.63 1 d P A 2
H83 H 0.5013 0.5029 0.0682 0.129 Uiso 0.63 1 calc PR A 2
H84 H 0.5967 0.5000 0.1045 0.129 Uiso 0.63 1 calc PR A 2
H85 H 0.5458 0.5408 0.0908 0.129 Uiso 0.63 1 calc PR A 2
C42 C 0.2142(7) 0.2422(3) -0.0060(2) 0.066(2) Uani 0.717(8) 1 d PU B 1
H86 H 0.2071 0.2672 0.0074 0.099 Uiso 0.717(8) 1 calc PR B 1
H87 H 0.1344 0.2304 -0.0079 0.099 Uiso 0.717(8) 1 calc PR B 1
H88 H 0.2476 0.2457 -0.0333 0.099 Uiso 0.717(8) 1 calc PR B 1
C43 C 0.3118(8) 0.1774(2) -0.0006(2) 0.063(2) Uani 0.717(8) 1 d PU B 1
H89 H 0.3647 0.1612 0.0159 0.095 Uiso 0.717(8) 1 calc PR B 1
H90 H 0.3467 0.1804 -0.0277 0.095 Uiso 0.717(8) 1 calc PR B 1
H91 H 0.2324 0.1653 -0.0029 0.095 Uiso 0.717(8) 1 calc PR B 1
C44 C 0.4222(6) 0.2357(2) 0.02043(19) 0.0519(18) Uani 0.717(8) 1 d PU B 1
H92 H 0.4143 0.2608 0.0332 0.078 Uiso 0.717(8) 1 calc PR B 1
H93 H 0.4527 0.2387 -0.0073 0.078 Uiso 0.717(8) 1 calc PR B 1
H94 H 0.4785 0.2199 0.0361 0.078 Uiso 0.717(8) 1 calc PR B 1
C70 C 0.4239(14) 0.1942(4) 0.0210(4) 0.041(4) Uani 0.283(8) 1 d PU B 2
H95 H 0.4098 0.1673 0.0279 0.061 Uiso 0.283(8) 1 calc PR B 2
H96 H 0.4753 0.2058 0.0418 0.061 Uiso 0.283(8) 1 calc PR B 2
H97 H 0.4639 0.1958 -0.0054 0.061 Uiso 0.283(8) 1 calc PR B 2
C71 C 0.2256(16) 0.1956(6) -0.0154(5) 0.056(5) Uani 0.283(8) 1 d PU B 2
H98 H 0.2138 0.1687 -0.0083 0.084 Uiso 0.283(8) 1 calc PR B 2
H99 H 0.2704 0.1973 -0.0410 0.084 Uiso 0.283(8) 1 calc PR B 2
H100 H 0.1471 0.2080 -0.0186 0.084 Uiso 0.283(8) 1 calc PR B 2
C72 C 0.3211(17) 0.2572(5) 0.0090(5) 0.050(4) Uani 0.283(8) 1 d PU B 2
H101 H 0.3577 0.2590 -0.0180 0.074 Uiso 0.283(8) 1 calc PR B 2
H102 H 0.3757 0.2684 0.0291 0.074 Uiso 0.283(8) 1 calc PR B 2
H103 H 0.2445 0.2712 0.0092 0.074 Uiso 0.283(8) 1 calc PR B 2
O1 O 0.2275(5) 0.36301(15) 0.40218(14) 0.0714(14) Uani 0.79 1 d P C 1
O2 O 0.3589(5) 0.40592(15) 0.38586(14) 0.0729(15) Uani 0.79 1 d P C 1
O3 O 0.2418(15) 0.3969(5) 0.3775(4) 0.049(4) Uani 0.21 1 d P C 2
O4 O 0.4044(13) 0.3708(4) 0.4038(4) 0.041(3) Uani 0.21 1 d P C 2
Cl4 Cl 0.3508(3) 0.42652(16) 0.49824(15) 0.1108(15) Uani 0.67 1 d PU D 1
Cl5 Cl 0.2196(4) 0.49313(11) 0.46947(15) 0.1281(14) Uani 0.67 1 d PU D 1
Cl6 Cl 0.1038(4) 0.42149(19) 0.47739(15) 0.163(2) Uani 0.67 1 d PU D 1
C74 C 0.242(2) 0.4440(10) 0.4668(11) 0.077(6) Uani 0.67 1 d PU D 1
H104 H 0.2648 0.4375 0.4383 0.092 Uiso 0.67 1 calc PR D 1
Cl11 Cl 0.0646(8) 0.4582(4) 0.4842(2) 0.140(3) Uani 0.33 1 d PU E 2
Cl12 Cl 0.2799(10) 0.4173(2) 0.5009(2) 0.116(3) Uani 0.33 1 d PU E 2
Cl13 Cl 0.2855(10) 0.4861(2) 0.4566(3) 0.152(4) Uani 0.33 1 d PU E 2
C75 C 0.210(5) 0.4440(17) 0.4659(18) 0.062(8) Uani 0.33 1 d PU E 2
H105 H 0.2006 0.4292 0.4401 0.074 Uiso 0.33 1 calc PR E 2
Cl1 Cl 0.0835(2) 0.47924(10) 0.19771(8) 0.0915(9) Uani 0.757(4) 1 d PU F 1
Cl2 Cl -0.0482(3) 0.45766(8) 0.12736(10) 0.1041(10) Uani 0.757(4) 1 d PU F 1
Cl3 Cl 0.0264(2) 0.39843(8) 0.18165(13) 0.1242(14) Uani 0.757(4) 1 d PU F 1
C73 C 0.0660(7) 0.4426(2) 0.1608(2) 0.0648(19) Uani 0.757(4) 1 d PU F 1
Cl14 Cl 0.0806(9) 0.4546(3) 0.1210(4) 0.127(4) Uani 0.243(4) 1 d PU F 2
Cl15 Cl 0.0291(19) 0.4535(5) 0.2047(4) 0.172(6) Uani 0.243(4) 1 d PU F 2
Cl16 Cl -0.1494(9) 0.4830(2) 0.1418(4) 0.117(4) Uani 0.243(4) 1 d PU F 2
C76 C -0.035(4) 0.4498(11) 0.1542(13) 0.103(8) Uani 0.243(4) 1 d PU F 2
Cl18 Cl 0.0484(8) 0.2907(3) 0.3124(4) 0.100(3) Uani 0.286(8) 1 d PDU . 1
Cl19 Cl 0.0107(15) 0.3115(4) 0.2291(5) 0.155(5) Uani 0.286(8) 1 d PDU . 1
Cl20 Cl 0.0169(19) 0.2317(3) 0.2523(8) 0.087(5) Uani 0.286(8) 1 d PDU . 1
C77 C -0.019(2) 0.2775(5) 0.2662(6) 0.081(5) Uani 0.286(8) 1 d PDU . 1
Cl24 Cl 0.0694(14) 0.2854(4) 0.3357(6) 0.143(6) Uani 0.214(8) 1 d PDU . 2
Cl25 Cl 0.0533(12) 0.3208(3) 0.2613(5) 0.103(4) Uani 0.214(8) 1 d PDU . 2
Cl26 Cl 0.0387(17) 0.2409(4) 0.2682(5) 0.096(4) Uani 0.214(8) 1 d PDU . 2
C79 C 0.000(4) 0.2841(6) 0.2901(7) 0.092(6) Uani 0.214(8) 1 d PDU . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N1 C1 C20 122.7(4) . .
N1 C1 C2 110.9(4) . .
C20 C1 C2 126.3(4) . .
C3 C2 C1 106.5(4) . .
C3 C2 H1 126.7 . .
C1 C2 H1 126.7 . .
C2 C3 C4 107.6(4) . .
C2 C3 H2 126.2 . .
C4 C3 H2 126.2 . .
C5 C4 N1 121.3(4) . .
C5 C4 C3 128.1(4) . .
N1 C4 C3 110.2(4) . .
C4 C5 C6 121.3(4) . .
C4 C5 C21 132.6(4) . .
C6 C5 C21 105.4(4) . .
N2 C6 C5 132.8(4) . .
N2 C6 C7 113.9(4) . .
C5 C6 C7 112.5(4) . .
C8 C7 C6 105.8(4) . .
C8 C7 C26 147.8(4) . .
C6 C7 C26 106.2(4) . .
C7 C8 C9 106.7(4) . .
C7 C8 H3 126.7 . .
C9 C8 H3 126.7 . .
C10 C9 N2 123.7(4) . .
C10 C9 C8 126.7(4) . .
N2 C9 C8 109.6(4) . .
C9 C10 C11 119.7(4) . .
C9 C10 C35 120.3(3) . .
C11 C10 C35 120.0(4) . .
N3 C11 C10 122.9(4) . .
N3 C11 C12 110.3(3) . .
C10 C11 C12 126.7(4) . .
C13 C12 C11 106.7(4) . .
C13 C12 H106 126.7 . .
C11 C12 H106 126.7 . .
C12 C13 C14 104.8(4) . .
C12 C13 C49 148.4(4) . .
C14 C13 C49 106.8(3) . .
N3 C14 C15 132.7(4) . .
N3 C14 C13 114.7(4) . .
C15 C14 C13 112.5(4) . .
C16 C15 C14 120.6(4) . .
C16 C15 C54 133.6(4) . .
C14 C15 C54 104.9(4) . .
C15 C16 N4 122.2(4) . .
C15 C16 C17 127.7(4) . .
N4 C16 C17 109.3(4) . .
C18 C17 C16 107.9(4) . .
C18 C17 H5 126.1 . .
C16 C17 H5 126.1 . .
C17 C18 C19 107.1(4) . .
C17 C18 H6 126.5 . .
C19 C18 H6 126.5 . .
N4 C19 C20 123.7(4) . .
N4 C19 C18 110.3(4) . .
C20 C19 C18 125.9(4) . .
C19 C20 C1 127.1(4) . .
C19 C20 N5 117.1(4) . .
C1 C20 N5 115.8(4) . .
C22 C21 C26 121.5(4) . .
C22 C21 C5 129.4(4) . .
C26 C21 C5 109.1(4) . .
C21 C22 C23 119.6(4) . .
C21 C22 H7 120.2 . .
C23 C22 H7 120.2 . .
C24 C23 C22 117.9(4) . .
C24 C23 C27 121.1(4) . .
C22 C23 C27 121.1(4) . .
C25 C24 C23 124.7(4) . .
C25 C24 H8 117.7 . .
C23 C24 H8 117.7 . .
C24 C25 C26 116.4(4) . .
C24 C25 C31 121.9(4) . .
C26 C25 C31 121.7(4) . .
C25 C26 C21 119.9(4) . .
C25 C26 C7 133.8(4) . .
C21 C26 C7 106.3(4) . .
C30 C27 C28 110.5(7) . .
C30 C27 C67 54.2(7) . .
C28 C27 C67 56.6(7) . .
C30 C27 C29 113.1(8) . .
C28 C27 C29 107.6(7) . .
C67 C27 C29 132.6(6) . .
C30 C27 C23 107.8(5) . .
C28 C27 C23 106.0(5) . .
C67 C27 C23 115.8(5) . .
C29 C27 C23 111.5(5) . .
C30 C27 C68 142.3(7) . .
C28 C27 C68 57.1(7) . .
C67 C27 C68 106.3(7) . .
C29 C27 C68 52.7(8) . .
C23 C27 C68 109.9(6) . .
C30 C27 C69 58.7(7) . .
C28 C27 C69 143.6(7) . .
C67 C27 C69 106.2(7) . .
C29 C27 C69 57.7(7) . .
C23 C27 C69 110.4(5) . .
C68 C27 C69 107.9(8) . .
C34 C31 C33 113.2(5) . .
C34 C31 C25 110.4(6) . .
C33 C31 C25 107.9(5) . .
C34 C31 C32 109.4(6) . .
C33 C31 C32 105.5(6) . .
C25 C31 C32 110.3(5) . .
C31 C32 H32 109.5 . .
C31 C32 H33 109.5 . .
H32 C32 H33 109.5 . .
C31 C32 H34 109.5 . .
H32 C32 H34 109.5 . .
H33 C32 H34 109.5 . .
C31 C33 H35 109.5 . .
C31 C33 H36 109.5 . .
H35 C33 H36 109.5 . .
C31 C33 H37 109.5 . .
H35 C33 H37 109.5 . .
H36 C33 H37 109.5 . .
C31 C34 H38 109.5 . .
C31 C34 H39 109.5 . .
H38 C34 H39 109.5 . .
C31 C34 H40 109.5 . .
H38 C34 H40 109.5 . .
H39 C34 H40 109.5 . .
C36 C35 C40 120.1(4) . .
C36 C35 C10 121.5(3) . .
C40 C35 C10 118.3(3) . .
C35 C36 C37 120.8(4) . .
C35 C36 H18 119.6 . .
C37 C36 H18 119.6 . .
C38 C37 C36 117.5(4) . .
C38 C37 C41 120.8(3) . .
C36 C37 C41 121.7(3) . .
C39 C38 C37 122.6(4) . .
C39 C38 H19 118.7 . .
C37 C38 H19 118.7 . .
C40 C39 C38 118.3(4) . .
C40 C39 C45 121.3(4) . .
C38 C39 C45 120.4(4) . .
C39 C40 C35 120.6(4) . .
C39 C40 H20 119.7 . .
C35 C40 H20 119.7 . .
C72 C41 C43 138.5(7) . .
C72 C41 C44 55.2(8) . .
C43 C41 C44 109.1(5) . .
C72 C41 C37 110.9(7) . .
C43 C41 C37 110.6(4) . .
C44 C41 C37 112.8(4) . .
C72 C41 C42 54.1(8) . .
C43 C41 C42 110.8(5) . .
C44 C41 C42 107.0(5) . .
C37 C41 C42 106.4(4) . .
C72 C41 C71 111.1(10) . .
C43 C41 C71 47.7(8) . .
C44 C41 C71 133.2(7) . .
C37 C41 C71 113.6(7) . .
C42 C41 C71 64.4(8) . .
C72 C41 C70 109.2(9) . .
C43 C41 C70 60.0(7) . .
C44 C41 C70 55.5(6) . .
C37 C41 C70 106.7(6) . .
C42 C41 C70 146.7(7) . .
C71 C41 C70 105.0(9) . .
C47 C45 C48 110.2(6) . .
C47 C45 C39 110.0(4) . .
C48 C45 C39 112.2(4) . .
C47 C45 C46 107.9(5) . .
C48 C45 C46 108.3(5) . .
C39 C45 C46 108.1(4) . .
C45 C46 H41 109.5 . .
C45 C46 H42 109.5 . .
H41 C46 H42 109.5 . .
C45 C46 H43 109.5 . .
H41 C46 H43 109.5 . .
H42 C46 H43 109.5 . .
C45 C47 H44 109.5 . .
C45 C47 H45 109.5 . .
H44 C47 H45 109.5 . .
C45 C47 H46 109.5 . .
H44 C47 H46 109.5 . .
H45 C47 H46 109.5 . .
C45 C48 H47 109.5 . .
C45 C48 H48 109.5 . .
H47 C48 H48 109.5 . .
C45 C48 H49 109.5 . .
H47 C48 H49 109.5 . .
H48 C48 H49 109.5 . .
C51 C49 C54 119.2(4) . .
C51 C49 C13 134.4(4) . .
C54 C49 C13 106.3(4) . .
C52 C50 C51 123.9(4) . .
C52 C50 H30 118.0 . .
C51 C50 H30 118.0 . .
C49 C51 C50 116.8(4) . .
C49 C51 C55 122.8(3) . .
C50 C51 C55 120.4(4) . .
C50 C52 C53 118.2(4) . .
C50 C52 C59 122.6(4) . .
C53 C52 C59 119.1(4) . .
C54 C53 C52 119.4(4) . .
C54 C53 H31 120.3 . .
C52 C53 H31 120.3 . .
C53 C54 C49 122.0(4) . .
C53 C54 C15 128.9(4) . .
C49 C54 C15 109.1(3) . .
C51 C55 C56 108.8(3) . .
C51 C55 C58 113.0(3) . .
C56 C55 C58 106.9(3) . .
C51 C55 C57 110.6(3) . .
C56 C55 C57 109.9(3) . .
C58 C55 C57 107.5(4) . .
C55 C56 H50 109.5 . .
C55 C56 H51 109.5 . .
H50 C56 H51 109.5 . .
C55 C56 H52 109.5 . .
H50 C56 H52 109.5 . .
H51 C56 H52 109.5 . .
C55 C57 H53 109.5 . .
C55 C57 H54 109.5 . .
H53 C57 H54 109.5 . .
C55 C57 H55 109.5 . .
H53 C57 H55 109.5 . .
H54 C57 H55 109.5 . .
C55 C58 H56 109.5 . .
C55 C58 H57 109.5 . .
H56 C58 H57 109.5 . .
C55 C58 H58 109.5 . .
H56 C58 H58 109.5 . .
H57 C58 H58 109.5 . .
C61 C59 C60 109.3(5) . .
C61 C59 C52 108.7(4) . .
C60 C59 C52 112.2(4) . .
C61 C59 C62 110.0(5) . .
C60 C59 C62 108.2(4) . .
C52 C59 C62 108.3(4) . .
C59 C60 H59 109.5 . .
C59 C60 H60 109.5 . .
H59 C60 H60 109.5 . .
C59 C60 H61 109.5 . .
H59 C60 H61 109.5 . .
H60 C60 H61 109.5 . .
C59 C61 H62 109.5 . .
C59 C61 H63 109.5 . .
H62 C61 H63 109.5 . .
C59 C61 H64 109.5 . .
H62 C61 H64 109.5 . .
H63 C61 H64 109.5 . .
C59 C62 H65 109.5 . .
C59 C62 H66 109.5 . .
H65 C62 H66 109.5 . .
C59 C62 H67 109.5 . .
H65 C62 H67 109.5 . .
H66 C62 H67 109.5 . .
C1 N1 C4 104.6(4) . .
C1 N1 Ni1 127.1(3) . .
C4 N1 Ni1 128.1(3) . .
C6 N2 C9 103.9(3) . .
C6 N2 Ni1 122.7(3) . .
C9 N2 Ni1 133.4(3) . .
C14 N3 C11 103.5(3) . .
C14 N3 Ni1 122.9(3) . .
C11 N3 Ni1 133.5(3) . .
C19 N4 C16 105.5(3) . .
C19 N4 Ni1 126.5(3) . .
C16 N4 Ni1 127.9(3) . .
N2 Ni1 N3 85.28(15) . .
N2 Ni1 N4 177.25(15) . .
N3 Ni1 N4 92.03(15) . .
N2 Ni1 N1 92.10(15) . .
N3 Ni1 N1 175.39(14) . .
N4 Ni1 N1 90.62(15) . .
O3 N5 O2 73.8(10) . .
O3 N5 O1 75.6(10) . .
O2 N5 O1 119.9(5) . .
O3 N5 O4 131.5(11) . .
O2 N5 O4 68.9(7) . .
O1 N5 O4 97.3(7) . .
O3 N5 C20 118.5(9) . .
O2 N5 C20 122.5(5) . .
O1 N5 C20 117.5(4) . .
O4 N5 C20 107.4(7) . .
C27 C67 H68 109.5 . .
C27 C67 H69 109.5 . .
H68 C67 H69 109.5 . .
C27 C67 H70 109.5 . .
H68 C67 H70 109.5 . .
H69 C67 H70 109.5 . .
C27 C68 H71 109.5 . .
C27 C68 H72 109.5 . .
H71 C68 H72 109.5 . .
C27 C68 H73 109.5 . .
H71 C68 H73 109.5 . .
H72 C68 H73 109.5 . .
C27 C69 H74 109.5 . .
C27 C69 H75 109.5 . .
H74 C69 H75 109.5 . .
C27 C69 H76 109.5 . .
H74 C69 H76 109.5 . .
H75 C69 H76 109.5 . .
C27 C28 H77 109.5 . .
C27 C28 H78 109.5 . .
H77 C28 H78 109.5 . .
C27 C28 H79 109.5 . .
H77 C28 H79 109.5 . .
H78 C28 H79 109.5 . .
C27 C29 H80 109.5 . .
C27 C29 H81 109.5 . .
H80 C29 H81 109.5 . .
C27 C29 H82 109.5 . .
H80 C29 H82 109.5 . .
H81 C29 H82 109.5 . .
C27 C30 H83 109.5 . .
C27 C30 H84 109.5 . .
H83 C30 H84 109.5 . .
C27 C30 H85 109.5 . .
H83 C30 H85 109.5 . .
H84 C30 H85 109.5 . .
C41 C42 H86 109.5 . .
C41 C42 H87 109.5 . .
H86 C42 H87 109.5 . .
C41 C42 H88 109.5 . .
H86 C42 H88 109.5 . .
H87 C42 H88 109.5 . .
C41 C43 H89 109.5 . .
C41 C43 H90 109.5 . .
H89 C43 H90 109.5 . .
C41 C43 H91 109.5 . .
H89 C43 H91 109.5 . .
H90 C43 H91 109.5 . .
C41 C44 H92 109.5 . .
C41 C44 H93 109.5 . .
H92 C44 H93 109.5 . .
C41 C44 H94 109.5 . .
H92 C44 H94 109.5 . .
H93 C44 H94 109.5 . .
C41 C70 H95 109.5 . .
C41 C70 H96 109.5 . .
H95 C70 H96 109.5 . .
C41 C70 H97 109.5 . .
H95 C70 H97 109.5 . .
H96 C70 H97 109.5 . .
C41 C71 H98 109.5 . .
C41 C71 H99 109.5 . .
H98 C71 H99 109.5 . .
C41 C71 H100 109.5 . .
H98 C71 H100 109.5 . .
H99 C71 H100 109.5 . .
C41 C72 H101 109.5 . .
C41 C72 H102 109.5 . .
H101 C72 H102 109.5 . .
C41 C72 H103 109.5 . .
H101 C72 H103 109.5 . .
H102 C72 H103 109.5 . .
Cl4 C74 Cl5 115.1(16) . .
Cl4 C74 Cl6 110(2) . .
Cl5 C74 Cl6 108.0(16) . .
Cl4 C74 H104 107.9 . .
Cl5 C74 H104 107.9 . .
Cl6 C74 H104 107.9 . .
Cl12 C75 Cl13 112(3) . .
Cl12 C75 Cl11 110(3) . .
Cl13 C75 Cl11 105(3) . .
Cl12 C75 H105 109.9 . .
Cl13 C75 H105 109.9 . .
Cl11 C75 H105 109.9 . .
Cl3 C73 Cl2 109.2(5) . .
Cl3 C73 Cl1 113.3(5) . .
Cl2 C73 Cl1 107.0(4) . .
Cl14 C76 Cl16 109(2) . .
Cl14 C76 Cl15 107(2) . .
Cl16 C76 Cl15 117(2) . .
C77 Cl18 Cl19 40.9(6) . 4
C77 Cl19 Cl19 83.3(14) 4 4
C77 Cl19 C77 41.1(16) 4 .
Cl19 Cl19 C77 43.5(7) 4 .
C77 Cl19 Cl18 73.0(14) 4 4
Cl19 Cl19 Cl18 137.3(14) 4 4
C77 Cl19 Cl18 101.6(10) . 4
Cl20 Cl20 C77 83(3) 4 .
Cl20 Cl20 C77 83(3) 4 4
C77 Cl20 C77 39.0(13) . 4
Cl19 C77 C77 95.3(14) 4 4
Cl19 C77 Cl20 160(2) 4 .
C77 C77 Cl20 70.5(11) 4 .
Cl19 C77 Cl20 166(2) 4 4
C77 C77 Cl20 70.5(11) 4 4
Cl20 C77 Cl20 13.6(15) . 4
Cl19 C77 Cl19 53.2(16) 4 .
C77 C77 Cl19 43.6(7) 4 .
Cl20 C77 Cl19 114.1(13) . .
Cl20 C77 Cl19 112.9(15) 4 .
Cl19 C77 Cl18 66.1(15) 4 .
C77 C77 Cl18 130(3) 4 .
Cl20 C77 Cl18 112.1(13) . .
Cl20 C77 Cl18 123.1(14) 4 .
Cl19 C77 Cl18 110.5(12) . .
Cl25 Cl25 C79 90.2(15) 4 .
Cl26 Cl26 C79 101.2(14) 4 .
Cl24 C79 Cl25 108.4(19) . .
Cl24 C79 Cl26 106.4(18) . .
Cl25 C79 Cl26 110.0(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.367(5) .
C1 C20 1.390(6) .
C1 C2 1.444(7) .
C2 C3 1.352(6) .
C2 H1 0.9500 .
C3 C4 1.421(6) .
C3 H2 0.9500 .
C4 C5 1.373(6) .
C4 N1 1.404(6) .
C5 C6 1.394(6) .
C5 C21 1.499(6) .
C6 N2 1.338(6) .
C6 C7 1.421(6) .
C7 C8 1.352(6) .
C7 C26 1.503(6) .
C8 C9 1.454(6) .
C8 H3 0.9500 .
C9 C10 1.381(6) .
C9 N2 1.402(5) .
C10 C11 1.399(5) .
C10 C35 1.502(5) .
C11 N3 1.399(5) .
C11 C12 1.450(6) .
C12 C13 1.375(5) .
C12 H106 0.9500 .
C13 C14 1.422(6) .
C13 C49 1.478(6) .
C14 N3 1.344(5) .
C14 C15 1.397(5) .
C15 C16 1.373(6) .
C15 C54 1.496(6) .
C16 N4 1.399(6) .
C16 C17 1.441(6) .
C17 C18 1.344(7) .
C17 H5 0.9500 .
C18 C19 1.444(6) .
C18 H6 0.9500 .
C19 N4 1.377(6) .
C19 C20 1.377(7) .
C20 N5 1.485(6) .
C21 C22 1.363(6) .
C21 C26 1.429(6) .
C22 C23 1.400(6) .
C22 H7 0.9500 .
C23 C24 1.392(7) .
C23 C27 1.545(6) .
C24 C25 1.386(7) .
C24 H8 0.9500 .
C25 C26 1.397(6) .
C25 C31 1.556(7) .
C27 C30 1.464(11) .
C27 C28 1.522(11) .
C27 C67 1.522(11) .
C27 C29 1.525(12) .
C27 C68 1.551(13) .
C27 C69 1.580(14) .
C31 C34 1.496(11) .
C31 C33 1.550(10) .
C31 C32 1.562(7) .
C32 H32 0.9800 .
C32 H33 0.9800 .
C32 H34 0.9800 .
C33 H35 0.9800 .
C33 H36 0.9800 .
C33 H37 0.9800 .
C34 H38 0.9800 .
C34 H39 0.9800 .
C34 H40 0.9800 .
C35 C36 1.392(5) .
C35 C40 1.395(5) .
C36 C37 1.403(5) .
C36 H18 0.9500 .
C37 C38 1.399(6) .
C37 C41 1.533(5) .
C38 C39 1.398(6) .
C38 H19 0.9500 .
C39 C40 1.389(6) .
C39 C45 1.536(6) .
C40 H20 0.9500 .
C41 C72 1.499(17) .
C41 C43 1.511(9) .
C41 C44 1.530(8) .
C41 C42 1.552(9) .
C41 C71 1.575(17) .
C41 C70 1.587(16) .
C45 C47 1.505(8) .
C45 C48 1.511(8) .
C45 C46 1.540(7) .
C46 H41 0.9800 .
C46 H42 0.9800 .
C46 H43 0.9800 .
C47 H44 0.9800 .
C47 H45 0.9800 .
C47 H46 0.9800 .
C48 H47 0.9800 .
C48 H48 0.9800 .
C48 H49 0.9800 .
C49 C51 1.396(6) .
C49 C54 1.436(6) .
C50 C52 1.388(6) .
C50 C51 1.424(6) .
C50 H30 0.9500 .
C51 C55 1.533(6) .
C52 C53 1.412(6) .
C52 C59 1.538(6) .
C53 C54 1.373(6) .
C53 H31 0.9500 .
C55 C56 1.536(5) .
C55 C58 1.536(6) .
C55 C57 1.542(5) .
C56 H50 0.9800 .
C56 H51 0.9800 .
C56 H52 0.9800 .
C57 H53 0.9800 .
C57 H54 0.9800 .
C57 H55 0.9800 .
C58 H56 0.9800 .
C58 H57 0.9800 .
C58 H58 0.9800 .
C59 C61 1.538(7) .
C59 C60 1.540(8) .
C59 C62 1.539(7) .
C60 H59 0.9800 .
C60 H60 0.9800 .
C60 H61 0.9800 .
C61 H62 0.9800 .
C61 H63 0.9800 .
C61 H64 0.9800 .
C62 H65 0.9800 .
C62 H66 0.9800 .
C62 H67 0.9800 .
N1 Ni1 1.978(4) .
N2 Ni1 1.889(3) .
N3 Ni1 1.895(4) .
N4 Ni1 1.971(4) .
N5 O3 1.056(14) .
N5 O2 1.210(6) .
N5 O1 1.287(7) .
N5 O4 1.355(14) .
C67 H68 0.9800 .
C67 H69 0.9800 .
C67 H70 0.9800 .
C68 H71 0.9800 .
C68 H72 0.9800 .
C68 H73 0.9800 .
C69 H74 0.9800 .
C69 H75 0.9800 .
C69 H76 0.9800 .
C28 H77 0.9800 .
C28 H78 0.9800 .
C28 H79 0.9800 .
C29 H80 0.9800 .
C29 H81 0.9800 .
C29 H82 0.9800 .
C30 H83 0.9800 .
C30 H84 0.9800 .
C30 H85 0.9800 .
C42 H86 0.9800 .
C42 H87 0.9800 .
C42 H88 0.9800 .
C43 H89 0.9800 .
C43 H90 0.9800 .
C43 H91 0.9800 .
C44 H92 0.9800 .
C44 H93 0.9800 .
C44 H94 0.9800 .
C70 H95 0.9800 .
C70 H96 0.9800 .
C70 H97 0.9800 .
C71 H98 0.9800 .
C71 H99 0.9800 .
C71 H100 0.9800 .
C72 H101 0.9800 .
C72 H102 0.9800 .
C72 H103 0.9800 .
Cl4 C74 1.71(3) .
Cl5 C74 1.74(4) .
Cl6 C74 1.76(3) .
C74 H104 1.0000 .
Cl11 C75 1.79(5) .
Cl12 C75 1.68(7) .
Cl13 C75 1.72(6) .
C75 H105 1.0000 .
Cl1 C73 1.778(9) .
Cl2 C73 1.760(8) .
Cl3 C73 1.749(8) .
Cl14 C76 1.70(4) .
Cl15 C76 1.81(5) .
Cl16 C76 1.77(4) .
Cl18 C77 1.759(18) .
Cl18 Cl19 1.68(3) 4
Cl19 C77 1.203(19) 4
Cl19 Cl19 1.40(3) 4
Cl19 C77 1.737(17) .
Cl19 Cl18 1.68(3) 4
Cl20 Cl20 0.40(4) 4
Cl20 C77 1.715(18) .
Cl20 C77 1.72(2) 4
C77 Cl19 1.203(19) 4
C77 C77 1.15(4) 4
C77 Cl20 1.72(2) 4
Cl24 C79 1.69(3) .
Cl25 Cl25 1.40(3) 4
Cl25 C79 1.70(2) .
Cl26 Cl26 1.48(4) 4
Cl26 C79 1.73(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -2.2(5) . .
C20 C1 C2 C3 175.0(5) . .
C1 C2 C3 C4 1.0(5) . .
C2 C3 C4 C5 173.4(5) . .
C2 C3 C4 N1 0.5(5) . .
N1 C4 C5 C6 9.4(6) . .
C3 C4 C5 C6 -162.8(4) . .
N1 C4 C5 C21 178.0(4) . .
C3 C4 C5 C21 5.8(8) . .
C4 C5 C6 N2 -5.8(7) . .
C21 C5 C6 N2 -177.1(4) . .
C4 C5 C6 C7 163.7(4) . .
C21 C5 C6 C7 -7.7(5) . .
N2 C6 C7 C8 0.6(5) . .
C5 C6 C7 C8 -170.9(4) . .
N2 C6 C7 C26 178.1(4) . .
C5 C6 C7 C26 6.5(5) . .
C6 C7 C8 C9 -2.2(5) . .
C26 C7 C8 C9 -177.6(7) . .
C7 C8 C9 C10 -177.9(4) . .
C7 C8 C9 N2 3.1(5) . .
N2 C9 C10 C11 -5.6(6) . .
C8 C9 C10 C11 175.6(4) . .
N2 C9 C10 C35 173.8(4) . .
C8 C9 C10 C35 -5.1(6) . .
C9 C10 C11 N3 3.0(6) . .
C35 C10 C11 N3 -176.3(3) . .
C9 C10 C11 C12 -172.4(4) . .
C35 C10 C11 C12 8.3(6) . .
N3 C11 C12 C13 -0.8(4) . .
C10 C11 C12 C13 175.1(4) . .
C11 C12 C13 C14 -0.2(4) . .
C11 C12 C13 C49 178.9(6) . .
C12 C13 C14 N3 1.2(4) . .
C49 C13 C14 N3 -178.3(3) . .
C12 C13 C14 C15 178.5(3) . .
C49 C13 C14 C15 -1.0(4) . .
N3 C14 C15 C16 11.0(6) . .
C13 C14 C15 C16 -165.7(4) . .
N3 C14 C15 C54 -178.8(4) . .
C13 C14 C15 C54 4.5(4) . .
C14 C15 C16 N4 -5.3(6) . .
C54 C15 C16 N4 -172.1(4) . .
C14 C15 C16 C17 163.3(4) . .
C54 C15 C16 C17 -3.6(7) . .
C15 C16 C17 C18 -168.3(4) . .
N4 C16 C17 C18 1.4(5) . .
C16 C17 C18 C19 -0.9(5) . .
C17 C18 C19 N4 0.1(5) . .
C17 C18 C19 C20 -177.2(5) . .
N4 C19 C20 C1 -7.0(8) . .
C18 C19 C20 C1 170.0(5) . .
N4 C19 C20 N5 173.2(4) . .
C18 C19 C20 N5 -9.8(7) . .
N1 C1 C20 C19 4.2(7) . .
C2 C1 C20 C19 -172.8(5) . .
N1 C1 C20 N5 -176.0(4) . .
C2 C1 C20 N5 7.0(7) . .
C4 C5 C21 C22 18.5(8) . .
C6 C5 C21 C22 -171.5(4) . .
C4 C5 C21 C26 -164.1(5) . .
C6 C5 C21 C26 5.9(5) . .
C26 C21 C22 C23 2.2(7) . .
C5 C21 C22 C23 179.3(4) . .
C21 C22 C23 C24 0.4(7) . .
C21 C22 C23 C27 -178.3(4) . .
C22 C23 C24 C25 -2.9(8) . .
C27 C23 C24 C25 175.9(5) . .
C23 C24 C25 C26 2.5(8) . .
C23 C24 C25 C31 -178.8(6) . .
C24 C25 C26 C21 0.3(7) . .
C31 C25 C26 C21 -178.4(5) . .
C24 C25 C26 C7 -177.3(5) . .
C31 C25 C26 C7 4.0(9) . .
C22 C21 C26 C25 -2.6(7) . .
C5 C21 C26 C25 179.7(4) . .
C22 C21 C26 C7 175.6(4) . .
C5 C21 C26 C7 -2.1(5) . .
C8 C7 C26 C25 -9.2(12) . .
C6 C7 C26 C25 175.4(5) . .
C8 C7 C26 C21 173.0(7) . .
C6 C7 C26 C21 -2.4(5) . .
C24 C23 C27 C30 -55.4(8) . .
C22 C23 C27 C30 123.4(7) . .
C24 C23 C27 C28 63.0(7) . .
C22 C23 C27 C28 -118.2(6) . .
C24 C23 C27 C67 2.8(8) . .
C22 C23 C27 C67 -178.4(7) . .
C24 C23 C27 C29 179.9(7) . .
C22 C23 C27 C29 -1.4(9) . .
C24 C23 C27 C68 123.2(7) . .
C22 C23 C27 C68 -58.1(8) . .
C24 C23 C27 C69 -117.9(7) . .
C22 C23 C27 C69 60.9(7) . .
C24 C25 C31 C34 -118.4(6) . .
C26 C25 C31 C34 60.2(7) . .
C24 C25 C31 C33 117.4(6) . .
C26 C25 C31 C33 -64.0(8) . .
C24 C25 C31 C32 2.6(9) . .
C26 C25 C31 C32 -178.8(6) . .
C9 C10 C35 C36 53.1(5) . .
C11 C10 C35 C36 -127.6(4) . .
C9 C10 C35 C40 -123.1(4) . .
C11 C10 C35 C40 56.2(5) . .
C40 C35 C36 C37 2.8(6) . .
C10 C35 C36 C37 -173.4(4) . .
C35 C36 C37 C38 -1.7(6) . .
C35 C36 C37 C41 175.5(4) . .
C36 C37 C38 C39 -0.9(6) . .
C41 C37 C38 C39 -178.1(4) . .
C37 C38 C39 C40 2.3(6) . .
C37 C38 C39 C45 179.8(4) . .
C38 C39 C40 C35 -1.1(6) . .
C45 C39 C40 C35 -178.6(4) . .
C36 C35 C40 C39 -1.3(6) . .
C10 C35 C40 C39 175.0(4) . .
C38 C37 C41 C72 125.2(9) . .
C36 C37 C41 C72 -52.0(9) . .
C38 C37 C41 C43 -52.5(6) . .
C36 C37 C41 C43 130.4(5) . .
C38 C37 C41 C44 -175.0(5) . .
C36 C37 C41 C44 7.9(6) . .
C38 C37 C41 C42 68.0(5) . .
C36 C37 C41 C42 -109.2(5) . .
C38 C37 C41 C71 -0.8(10) . .
C36 C37 C41 C71 -178.0(9) . .
C38 C37 C41 C70 -116.0(7) . .
C36 C37 C41 C70 66.9(7) . .
C40 C39 C45 C47 -132.9(5) . .
C38 C39 C45 C47 49.7(6) . .
C40 C39 C45 C48 -9.9(7) . .
C38 C39 C45 C48 172.7(5) . .
C40 C39 C45 C46 109.5(5) . .
C38 C39 C45 C46 -68.0(6) . .
C12 C13 C49 C51 -4.4(9) . .
C14 C13 C49 C51 174.7(4) . .
C12 C13 C49 C54 177.8(6) . .
C14 C13 C49 C54 -3.1(4) . .
C54 C49 C51 C50 -5.7(5) . .
C13 C49 C51 C50 176.8(4) . .
C54 C49 C51 C55 172.6(3) . .
C13 C49 C51 C55 -5.0(6) . .
C52 C50 C51 C49 -0.3(6) . .
C52 C50 C51 C55 -178.7(4) . .
C51 C50 C52 C53 4.4(6) . .
C51 C50 C52 C59 -173.6(4) . .
C50 C52 C53 C54 -2.2(6) . .
C59 C52 C53 C54 175.9(4) . .
C52 C53 C54 C49 -3.9(6) . .
C52 C53 C54 C15 176.6(4) . .
C51 C49 C54 C53 8.1(5) . .
C13 C49 C54 C53 -173.8(3) . .
C51 C49 C54 C15 -172.3(3) . .
C13 C49 C54 C15 5.8(4) . .
C16 C15 C54 C53 -18.5(7) . .
C14 C15 C54 C53 173.2(4) . .
C16 C15 C54 C49 161.9(4) . .
C14 C15 C54 C49 -6.4(4) . .
C49 C51 C55 C56 -58.1(5) . .
C50 C51 C55 C56 120.1(4) . .
C49 C51 C55 C58 -176.7(4) . .
C50 C51 C55 C58 1.5(5) . .
C49 C51 C55 C57 62.8(5) . .
C50 C51 C55 C57 -119.0(4) . .
C50 C52 C59 C61 -120.2(5) . .
C53 C52 C59 C61 61.8(6) . .
C50 C52 C59 C60 0.8(6) . .
C53 C52 C59 C60 -177.2(4) . .
C50 C52 C59 C62 120.2(4) . .
C53 C52 C59 C62 -57.8(5) . .
C20 C1 N1 C4 -174.9(4) . .
C2 C1 N1 C4 2.5(5) . .
C20 C1 N1 Ni1 10.0(6) . .
C2 C1 N1 Ni1 -172.6(3) . .
C5 C4 N1 C1 -175.3(4) . .
C3 C4 N1 C1 -1.8(4) . .
C5 C4 N1 Ni1 -0.3(6) . .
C3 C4 N1 Ni1 173.2(3) . .
C5 C6 N2 C9 170.6(5) . .
C7 C6 N2 C9 1.3(5) . .
C5 C6 N2 Ni1 -7.5(7) . .
C7 C6 N2 Ni1 -176.9(3) . .
C10 C9 N2 C6 178.4(4) . .
C8 C9 N2 C6 -2.6(5) . .
C10 C9 N2 Ni1 -3.8(6) . .
C8 C9 N2 Ni1 175.2(3) . .
C15 C14 N3 C11 -178.3(4) . .
C13 C14 N3 C11 -1.6(4) . .
C15 C14 N3 Ni1 -1.7(6) . .
C13 C14 N3 Ni1 175.0(3) . .
C10 C11 N3 C14 -174.7(4) . .
C12 C11 N3 C14 1.5(4) . .
C10 C11 N3 Ni1 9.3(6) . .
C12 C11 N3 Ni1 -174.6(3) . .
C20 C19 N4 C16 178.2(4) . .
C18 C19 N4 C16 0.8(5) . .
C20 C19 N4 Ni1 -4.7(6) . .
C18 C19 N4 Ni1 177.9(3) . .
C15 C16 N4 C19 169.1(4) . .
C17 C16 N4 C19 -1.3(4) . .
C15 C16 N4 Ni1 -7.9(6) . .
C17 C16 N4 Ni1 -178.4(3) . .
C6 N2 Ni1 N3 -172.0(3) . .
C9 N2 Ni1 N3 10.5(4) . .
C6 N2 Ni1 N4 -160(3) . .
C9 N2 Ni1 N4 23(3) . .
C6 N2 Ni1 N1 11.8(3) . .
C9 N2 Ni1 N1 -165.7(4) . .
C14 N3 Ni1 N2 171.3(3) . .
C11 N3 Ni1 N2 -13.2(4) . .
C14 N3 Ni1 N4 -8.1(3) . .
C11 N3 Ni1 N4 167.4(4) . .
C14 N3 Ni1 N1 -133.1(17) . .
C11 N3 Ni1 N1 42.3(19) . .
C19 N4 Ni1 N2 -176(3) . .
C16 N4 Ni1 N2 1(3) . .
C19 N4 Ni1 N3 -163.5(3) . .
C16 N4 Ni1 N3 12.9(3) . .
C19 N4 Ni1 N1 12.7(3) . .
C16 N4 Ni1 N1 -170.9(3) . .
C1 N1 Ni1 N2 165.1(3) . .
C4 N1 Ni1 N2 -8.9(3) . .
C1 N1 Ni1 N3 109.7(17) . .
C4 N1 Ni1 N3 -64.2(19) . .
C1 N1 Ni1 N4 -15.3(3) . .
C4 N1 Ni1 N4 170.7(3) . .
C19 C20 N5 O3 -138.9(12) . .
C1 C20 N5 O3 41.3(13) . .
C19 C20 N5 O2 132.8(6) . .
C1 C20 N5 O2 -47.0(8) . .
C19 C20 N5 O1 -51.0(7) . .
C1 C20 N5 O1 129.2(5) . .
C19 C20 N5 O4 57.2(8) . .
C1 C20 N5 O4 -122.6(7) . .
Cl20 Cl20 C77 Cl19 -133(8) 4 4
C77 Cl20 C77 Cl19 -46(5) 4 4
Cl20 Cl20 C77 C77 -87(7) 4 4
C77 Cl20 C77 Cl20 87(7) 4 4
Cl20 Cl20 C77 Cl19 -88(7) 4 .
C77 Cl20 C77 Cl19 -0.2(15) 4 .
Cl20 Cl20 C77 Cl18 146(7) 4 .
C77 Cl20 C77 Cl18 -127(3) 4 .
C77 Cl19 C77 Cl19 163(4) 4 4
Cl18 Cl19 C77 Cl19 -151(2) 4 4
Cl19 Cl19 C77 C77 -163(4) 4 4
Cl18 Cl19 C77 C77 46(3) 4 4
C77 Cl19 C77 Cl20 0(2) 4 .
Cl19 Cl19 C77 Cl20 -162(3) 4 .
Cl18 Cl19 C77 Cl20 46.7(19) 4 .
C77 Cl19 C77 Cl20 -14.4(18) 4 4
Cl19 Cl19 C77 Cl20 -177(3) 4 4
Cl18 Cl19 C77 Cl20 32.0(19) 4 4
C77 Cl19 C77 Cl18 128(4) 4 .
Cl19 Cl19 C77 Cl18 -35.0(17) 4 .
Cl18 Cl19 C77 Cl18 174.1(12) 4 .
Cl19 Cl18 C77 C77 75.9(12) 4 4
Cl19 Cl18 C77 Cl20 159(2) 4 .
Cl19 Cl18 C77 Cl20 168(3) 4 4
Cl19 Cl18 C77 Cl19 30.2(13) 4 .
Cl25 Cl25 C79 Cl24 -155(2) 4 .
Cl25 Cl25 C79 Cl26 89(2) 4 .
Cl26 Cl26 C79 Cl24 172.9(19) 4 .
Cl26 Cl26 C79 Cl25 -70(3) 4 .
