#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:11:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179034 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/32/4123222.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_4123222
loop_
_publ_author_name
'Ito, Satoru'
'Hiroto, Satoru'
'Lee, Sangsu'
'Son, Minjung'
'Hisaki, Ichiro'
'Yoshida, Takuya'
'Kim, Dongho'
'Kobayashi, Nagao'
'Shinokubo, Hiroshi'
_publ_section_title
;
 Synthesis of Highly Twisted and Fully π-Conjugated Porphyrinic
 Oligomers.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              142
_journal_page_last               145
_journal_paper_doi               10.1021/ja511905f
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C124 H114 Cl2 N8 Ni2'
_chemical_formula_weight         1904.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 118.384(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.301(7)
_cell_length_b                   13.754(3)
_cell_length_c                   29.505(8)
_cell_measurement_reflns_used    29000
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.06
_cell_volume                     10104(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64027
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1304
_refine_ls_number_reflns         17668
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0646P)²+13.8099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                15064
_reflns_number_total             17668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja511905f_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4123219--4123222.cif.'
_cod_database_code               4123222
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
C1 C 0.89044(11) 0.2858(2) 0.13355(11) 0.0312(6) Uani 1 1 d . . .
H1 H 0.9090 0.2269 0.1481 0.037 Uiso 1 1 calc R . .
C2 C 0.84378(11) 0.2969(2) 0.08450(10) 0.0267(6) Uani 1 1 d . . .
C3 C 0.82119(11) 0.2206(2) 0.05008(10) 0.0263(6) Uani 1 1 d . . .
C4 C 0.77858(11) 0.2352(2) 0.00133(10) 0.0273(6) Uani 1 1 d . . .
C5 C 0.75633(12) 0.1591(2) -0.03646(11) 0.0327(6) Uani 1 1 d . . .
H2 H 0.7667 0.0926 -0.0317 0.039 Uiso 1 1 calc R . .
C6 C 0.71787(12) 0.2002(2) -0.07992(11) 0.0337(6) Uani 1 1 d . . .
H3 H 0.6961 0.1681 -0.1117 0.040 Uiso 1 1 calc R . .
C7 C 0.71603(11) 0.3013(2) -0.06918(10) 0.0290(6) Uani 1 1 d . . .
C8 C 0.68093(11) 0.3665(2) -0.10500(10) 0.0291(6) Uani 1 1 d . . .
C9 C 0.67657(11) 0.4617(2) -0.09241(10) 0.0306(6) Uani 1 1 d . . .
C10 C 0.63736(12) 0.5294(2) -0.12758(12) 0.0385(7) Uani 1 1 d . . .
H4 H 0.6124 0.5173 -0.1627 0.046 Uiso 1 1 calc R . .
C11 C 0.64249(12) 0.6122(2) -0.10187(11) 0.0398(7) Uani 1 1 d . . .
H5 H 0.6216 0.6696 -0.1149 0.048 Uiso 1 1 calc R . .
C12 C 0.68597(11) 0.5974(2) -0.05028(11) 0.0326(6) Uani 1 1 d . . .
C13 C 0.70316(11) 0.6699(2) -0.01337(11) 0.0310(6) Uani 1 1 d . . .
C14 C 0.74780(11) 0.6570(2) 0.03426(10) 0.0280(6) Uani 1 1 d . . .
C15 C 0.76979(11) 0.7331(2) 0.07183(11) 0.0301(6) Uani 1 1 d . . .
H6 H 0.7553 0.7964 0.0693 0.036 Uiso 1 1 calc R . .
C16 C 0.81489(11) 0.6976(2) 0.11132(11) 0.0287(6) Uani 1 1 d . . .
H7 H 0.8387 0.7316 0.1417 0.034 Uiso 1 1 calc R . .
C17 C 0.82015(10) 0.5987(2) 0.09890(10) 0.0257(6) Uani 1 1 d . . .
C18 C 0.86178(11) 0.5382(2) 0.13157(10) 0.0261(6) Uani 1 1 d . . .
C19 C 0.86346(10) 0.4417(2) 0.12027(10) 0.0250(6) Uani 1 1 d . . .
C20 C 0.90319(11) 0.3748(2) 0.15522(10) 0.0292(6) Uani 1 1 d . . .
H8 H 0.9329 0.3905 0.1876 0.035 Uiso 1 1 calc R . .
C21 C 0.90476(12) 0.5788(2) 0.18145(10) 0.0308(6) Uani 1 1 d . . .
C22 C 0.95572(12) 0.5991(2) 0.18717(12) 0.0377(7) Uani 1 1 d . . .
C23 C 0.99480(13) 0.6380(3) 0.23352(14) 0.0509(9) Uani 1 1 d . . .
H9 H 1.0292 0.6532 0.2372 0.061 Uiso 1 1 calc R . .
C24 C 0.98473(16) 0.6552(3) 0.27443(14) 0.0580(11) Uani 1 1 d . . .
C25 C 0.93455(15) 0.6351(3) 0.26830(12) 0.0499(9) Uani 1 1 d . . .
H10 H 0.9273 0.6476 0.2961 0.060 Uiso 1 1 calc R . .
C26 C 0.89371(13) 0.5967(2) 0.22248(11) 0.0374(7) Uani 1 1 d . . .
C27 C 0.83911(15) 0.5755(3) 0.21776(13) 0.0463(8) Uani 1 1 d . . .
H11 H 0.8421 0.5717 0.2522 0.070 Uiso 1 1 calc R . .
H12 H 0.8257 0.5135 0.1999 0.070 Uiso 1 1 calc R . .
H13 H 0.8141 0.6276 0.1982 0.070 Uiso 1 1 calc R . .
C28 C 0.96921(14) 0.5794(3) 0.14427(14) 0.0496(9) Uani 1 1 d . . .
H14 H 1.0031 0.6116 0.1520 0.074 Uiso 1 1 calc R . .
H15 H 0.9405 0.6046 0.1118 0.074 Uiso 1 1 calc R . .
H16 H 0.9728 0.5092 0.1412 0.074 Uiso 1 1 calc R . .
C29 C 1.02786(18) 0.6976(4) 0.32471(17) 0.0881(17) Uani 1 1 d . . .
H17 H 1.0217 0.7676 0.3256 0.132 Uiso 1 1 calc R . .
H18 H 1.0633 0.6869 0.3272 0.132 Uiso 1 1 calc R . .
H19 H 1.0264 0.6658 0.3537 0.132 Uiso 1 1 calc R . .
C30 C 0.84644(11) 0.1214(2) 0.06643(10) 0.0283(6) Uani 1 1 d . . .
C31 C 0.82570(12) 0.0543(2) 0.08809(11) 0.0323(6) Uani 1 1 d . . .
C32 C 0.85364(12) -0.0328(2) 0.10820(12) 0.0361(7) Uani 1 1 d . . .
H20 H 0.8399 -0.0784 0.1231 0.043 Uiso 1 1 calc R . .
C33 C 0.90060(12) -0.0539(2) 0.10692(12) 0.0353(7) Uani 1 1 d . . .
C34 C 0.91919(12) 0.0112(2) 0.08316(12) 0.0355(7) Uani 1 1 d . . .
H21 H 0.9505 -0.0043 0.0805 0.043 Uiso 1 1 calc R . .
C35 C 0.89289(12) 0.0994(2) 0.06297(11) 0.0328(6) Uani 1 1 d . . .
C36 C 0.91511(14) 0.1683(3) 0.03784(14) 0.0444(8) Uani 1 1 d . . .
H22 H 0.9500 0.1444 0.0431 0.067 Uiso 1 1 calc R . .
H23 H 0.9196 0.2330 0.0533 0.067 Uiso 1 1 calc R . .
H24 H 0.8902 0.1722 0.0008 0.067 Uiso 1 1 calc R . .
C37 C 0.77395(13) 0.0726(3) 0.08973(14) 0.0450(8) Uani 1 1 d . . .
H25 H 0.7709 0.1420 0.0954 0.067 Uiso 1 1 calc R . .
H26 H 0.7738 0.0351 0.1179 0.067 Uiso 1 1 calc R . .
H27 H 0.7435 0.0527 0.0570 0.067 Uiso 1 1 calc R . .
C38 C 0.93205(14) -0.1452(2) 0.13207(14) 0.0475(8) Uani 1 1 d . . .
H28 H 0.9513 -0.1364 0.1695 0.071 Uiso 1 1 calc R . .
H29 H 0.9579 -0.1579 0.1195 0.071 Uiso 1 1 calc R . .
H30 H 0.9073 -0.2003 0.1234 0.071 Uiso 1 1 calc R . .
C39 C 0.64481(11) 0.3343(2) -0.15945(10) 0.0301(6) Uani 1 1 d . . .
C40 C 0.66334(11) 0.3378(2) -0.19559(11) 0.0322(6) Uani 1 1 d . . .
C41 C 0.62803(13) 0.3157(2) -0.24683(11) 0.0389(7) Uani 1 1 d . . .
H31 H 0.6407 0.3175 -0.2714 0.047 Uiso 1 1 calc R . .
C42 C 0.57476(13) 0.2910(2) -0.26297(11) 0.0405(7) Uani 1 1 d . . .
C43 C 0.55770(13) 0.2859(3) -0.22648(12) 0.0443(8) Uani 1 1 d . . .
H32 H 0.5216 0.2674 -0.2369 0.053 Uiso 1 1 calc R . .
C44 C 0.59167(13) 0.3070(3) -0.17454(12) 0.0405(7) Uani 1 1 d . . .
C45 C 0.72027(13) 0.3662(3) -0.18045(12) 0.0436(8) Uani 1 1 d . . .
H33 H 0.7301 0.4240 -0.1584 0.065 Uiso 1 1 calc R . .
H34 H 0.7233 0.3807 -0.2115 0.065 Uiso 1 1 calc R . .
H35 H 0.7444 0.3125 -0.1616 0.065 Uiso 1 1 calc R . .
C46 C 0.57025(15) 0.3035(4) -0.13652(14) 0.0629(12) Uani 1 1 d . . .
H36 H 0.5888 0.2523 -0.1111 0.094 Uiso 1 1 calc R . .
H37 H 0.5317 0.2896 -0.1548 0.094 Uiso 1 1 calc R . .
H38 H 0.5763 0.3664 -0.1190 0.094 Uiso 1 1 calc R . .
C47 C 0.53622(15) 0.2734(3) -0.31925(13) 0.0572(10) Uani 1 1 d . . .
H39 H 0.5185 0.2104 -0.3232 0.086 Uiso 1 1 calc R . .
H40 H 0.5560 0.2733 -0.3389 0.086 Uiso 1 1 calc R . .
H41 H 0.5091 0.3250 -0.3321 0.086 Uiso 1 1 calc R . .
C48 C 0.67324(12) 0.7648(2) -0.02512(11) 0.0371(7) Uani 1 1 d . . .
C49 C 0.62709(12) 0.7713(2) -0.01937(12) 0.0395(7) Uani 1 1 d . . .
C50 C 0.59908(15) 0.8589(3) -0.03058(13) 0.0505(9) Uani 1 1 d . . .
H42 H 0.5676 0.8633 -0.0268 0.061 Uiso 1 1 calc R . .
C51 C 0.61592(15) 0.9396(3) -0.04706(14) 0.0515(9) Uani 1 1 d . . .
C52 C 0.66182(15) 0.9318(3) -0.05188(14) 0.0512(9) Uani 1 1 d . . .
H43 H 0.6740 0.9868 -0.0628 0.061 Uiso 1 1 calc R . .
C53 C 0.69102(13) 0.8453(2) -0.04116(13) 0.0446(8) Uani 1 1 d . . .
C54 C 0.60746(14) 0.6853(3) -0.00141(14) 0.0522(9) Uani 1 1 d . . .
H44 H 0.5938 0.6354 -0.0284 0.078 Uiso 1 1 calc R . .
H45 H 0.5787 0.7061 0.0059 0.078 Uiso 1 1 calc R . .
H46 H 0.6372 0.6584 0.0299 0.078 Uiso 1 1 calc R . .
C55 C 0.74102(16) 0.8426(3) -0.04724(18) 0.0648(11) Uani 1 1 d . . .
H47 H 0.7728 0.8484 -0.0133 0.097 Uiso 1 1 calc R . .
H48 H 0.7403 0.8967 -0.0692 0.097 Uiso 1 1 calc R . .
H49 H 0.7425 0.7809 -0.0632 0.097 Uiso 1 1 calc R . .
C56 C 0.5847(2) 1.0344(3) -0.0603(2) 0.0808(15) Uani 1 1 d . . .
H50 H 0.5467 1.0214 -0.0839 0.121 Uiso 1 1 calc R . .
H51 H 0.5990 1.0786 -0.0769 0.121 Uiso 1 1 calc R . .
H52 H 0.5883 1.0645 -0.0287 0.121 Uiso 1 1 calc R . .
C57 C 0.63646(13) 0.0520(2) 0.14330(11) 0.0371(7) Uani 1 1 d . . .
H53 H 0.6640 0.0318 0.1761 0.044 Uiso 1 1 calc R . .
C58 C 0.62930(12) 0.1420(2) 0.12354(11) 0.0361(7) Uani 1 1 d . . .
H54 H 0.6507 0.1975 0.1398 0.043 Uiso 1 1 calc R . .
C59 C 0.58315(12) 0.1388(2) 0.07319(11) 0.0320(6) Uani 1 1 d . . .
C60 C 0.56457(11) 0.2193(2) 0.04147(10) 0.0294(6) Uani 1 1 d . . .
C61 C 0.52031(11) 0.2144(2) -0.00695(10) 0.0287(6) Uani 1 1 d . . .
C62 C 0.50078(12) 0.2952(2) -0.04113(11) 0.0322(6) Uani 1 1 d . . .
H55 H 0.5150 0.3593 -0.0346 0.039 Uiso 1 1 calc R . .
C63 C 0.45828(12) 0.2635(2) -0.08454(11) 0.0337(6) Uani 1 1 d . . .
H56 H 0.4370 0.3009 -0.1145 0.040 Uiso 1 1 calc R . .
C64 C 0.45113(11) 0.1626(2) -0.07709(10) 0.0298(6) Uani 1 1 d . . .
C65 C 0.41114(12) 0.1049(2) -0.11356(10) 0.0316(6) Uani 1 1 d . . .
C66 C 0.40521(12) 0.0080(2) -0.10564(10) 0.0307(6) Uani 1 1 d . . .
C67 C 0.59371(11) 0.3138(2) 0.06117(10) 0.0303(6) Uani 1 1 d . . .
C68 C 0.58186(13) 0.3740(2) 0.09258(12) 0.0392(7) Uani 1 1 d . . .
C69 C 0.61199(14) 0.4575(2) 0.11325(13) 0.0442(8) Uani 1 1 d . . .
H117 H 0.6036 0.4985 0.1344 0.053 Uiso 1 1 calc R . .
C70 C 0.65389(13) 0.4828(2) 0.10388(12) 0.0411(7) Uani 1 1 d . . .
C71 C 0.66458(13) 0.4234(3) 0.07245(12) 0.0421(8) Uani 1 1 d . . .
H118 H 0.6928 0.4407 0.0652 0.051 Uiso 1 1 calc R . .
C72 C 0.63558(12) 0.3385(2) 0.05075(11) 0.0340(6) Uani 1 1 d . . .
C73 C 0.53805(17) 0.3473(3) 0.10613(17) 0.0681(12) Uani 1 1 d . . .
H57 H 0.5062 0.3248 0.0751 0.102 Uiso 1 1 calc R . .
H58 H 0.5287 0.4045 0.1200 0.102 Uiso 1 1 calc R . .
H59 H 0.5509 0.2954 0.1320 0.102 Uiso 1 1 calc R . .
C74 C 0.65000(15) 0.2735(3) 0.01789(15) 0.0542(9) Uani 1 1 d . . .
H60 H 0.6798 0.3025 0.0145 0.081 Uiso 1 1 calc R . .
H61 H 0.6188 0.2665 -0.0163 0.081 Uiso 1 1 calc R . .
H62 H 0.6607 0.2094 0.0341 0.081 Uiso 1 1 calc R . .
C75 C 0.68809(17) 0.5709(3) 0.12997(15) 0.0617(11) Uani 1 1 d . . .
H63 H 0.7119 0.5562 0.1664 0.093 Uiso 1 1 calc R . .
H64 H 0.6648 0.6258 0.1273 0.093 Uiso 1 1 calc R . .
H65 H 0.7097 0.5876 0.1132 0.093 Uiso 1 1 calc R . .
C76 C 0.37370(12) 0.1470(2) -0.16532(10) 0.0313(6) Uani 1 1 d . . .
C77 C 0.32182(12) 0.1760(2) -0.17698(12) 0.0350(7) Uani 1 1 d . . .
C78 C 0.28717(13) 0.2069(2) -0.22715(12) 0.0420(7) Uani 1 1 d . . .
H66 H 0.2521 0.2285 -0.2353 0.050 Uiso 1 1 calc R . .
C79 C 0.30240(13) 0.2068(2) -0.26546(12) 0.0426(8) Uani 1 1 d . . .
C80 C 0.35420(13) 0.1808(2) -0.25256(11) 0.0386(7) Uani 1 1 d . . .
H67 H 0.3654 0.1835 -0.2782 0.046 Uiso 1 1 calc R . .
C81 C 0.39081(12) 0.1506(2) -0.20299(11) 0.0322(6) Uani 1 1 d . . .
C82 C 0.30276(14) 0.1701(3) -0.13729(14) 0.0462(8) Uani 1 1 d . . .
H68 H 0.2951 0.1022 -0.1330 0.069 Uiso 1 1 calc R . .
H69 H 0.2700 0.2089 -0.1487 0.069 Uiso 1 1 calc R . .
H70 H 0.3307 0.1953 -0.1043 0.069 Uiso 1 1 calc R . .
C83 C 0.26268(16) 0.2339(3) -0.32034(14) 0.0642(11) Uani 1 1 d . . .
H71 H 0.2789 0.2222 -0.3427 0.096 Uiso 1 1 calc R . .
H72 H 0.2532 0.3027 -0.3218 0.096 Uiso 1 1 calc R . .
H73 H 0.2302 0.1941 -0.3320 0.096 Uiso 1 1 calc R . .
C84 C 0.44626(13) 0.1198(3) -0.19154(12) 0.0416(7) Uani 1 1 d . . .
H74 H 0.4508 0.1300 -0.2221 0.062 Uiso 1 1 calc R . .
H75 H 0.4513 0.0508 -0.1822 0.062 Uiso 1 1 calc R . .
H76 H 0.4729 0.1584 -0.1629 0.062 Uiso 1 1 calc R . .
C85 C 0.87892(12) -0.1882(2) -0.10377(11) 0.0364(7) Uani 1 1 d . . .
H77 H 0.8611 -0.2493 -0.1131 0.044 Uiso 1 1 calc R . .
C86 C 0.86550(12) -0.1071(2) -0.13242(11) 0.0358(7) Uani 1 1 d . . .
H119 H 0.8361 -0.1002 -0.1661 0.043 Uiso 1 1 calc R . .
C87 C 0.90327(11) -0.0326(2) -0.10330(10) 0.0297(6) Uani 1 1 d . . .
C88 C 0.90188(11) 0.0597(2) -0.12124(11) 0.0307(6) Uani 1 1 d . . .
C89 C 0.93929(11) 0.1298(2) -0.09232(10) 0.0297(6) Uani 1 1 d . . .
C90 C 0.93954(12) 0.2263(2) -0.11002(11) 0.0344(7) Uani 1 1 d . . .
H78 H 0.9152 0.2522 -0.1428 0.041 Uiso 1 1 calc R . .
C91 C 0.98073(12) 0.2737(2) -0.07167(11) 0.0341(6) Uani 1 1 d . . .
H79 H 0.9909 0.3393 -0.0722 0.041 Uiso 1 1 calc R . .
C92 C 1.00615(11) 0.2065(2) -0.03008(11) 0.0301(6) Uani 1 1 d . . .
C93 C 1.04979(11) 0.2311(2) 0.01651(11) 0.0309(6) Uani 1 1 d . . .
C94 C 1.07422(11) 0.1643(2) 0.05594(11) 0.0305(6) Uani 1 1 d . . .
C95 C 0.80637(12) 0.1047(2) -0.18384(13) 0.0434(8) Uani 1 1 d . . .
C96 C 0.76697(13) 0.1238(3) -0.23437(15) 0.0546(10) Uani 1 1 d . . .
H80 H 0.7314 0.1374 -0.2409 0.066 Uiso 1 1 calc R . .
C97 C 0.77809(15) 0.1234(3) -0.27512(14) 0.0573(10) Uani 1 1 d . . .
C98 C 0.82976(14) 0.1036(3) -0.26560(12) 0.0496(9) Uani 1 1 d . . .
H81 H 0.8379 0.1039 -0.2934 0.059 Uiso 1 1 calc R . .
C99 C 0.87047(12) 0.0832(2) -0.21575(11) 0.0374(7) Uani 1 1 d . . .
C100 C 0.85874(12) 0.0843(2) -0.17501(11) 0.0352(7) Uani 1 1 d . . .
C101 C 0.79281(15) 0.1055(3) -0.14040(16) 0.0608(11) Uani 1 1 d . . .
H82 H 0.7992 0.0408 -0.1247 0.091 Uiso 1 1 calc R . .
H83 H 0.7549 0.1231 -0.1537 0.091 Uiso 1 1 calc R . .
H84 H 0.8155 0.1532 -0.1145 0.091 Uiso 1 1 calc R . .
C102 C 0.73468(18) 0.1447(4) -0.32992(17) 0.0874(17) Uani 1 1 d . . .
H85 H 0.7005 0.1168 -0.3354 0.131 Uiso 1 1 calc R . .
H86 H 0.7449 0.1159 -0.3544 0.131 Uiso 1 1 calc R . .
H87 H 0.7307 0.2152 -0.3352 0.131 Uiso 1 1 calc R . .
C103 C 0.92593(14) 0.0604(3) -0.20818(12) 0.0480(9) Uani 1 1 d . . .
H88 H 0.9466 0.1208 -0.2014 0.072 Uiso 1 1 calc R . .
H89 H 0.9230 0.0296 -0.2393 0.072 Uiso 1 1 calc R . .
H90 H 0.9442 0.0162 -0.1789 0.072 Uiso 1 1 calc R . .
C104 C 1.07252(11) 0.3324(2) 0.02457(11) 0.0316(6) Uani 1 1 d . . .
C105 C 1.05448(12) 0.4034(2) 0.04604(11) 0.0341(7) Uani 1 1 d . . .
C106 C 1.07821(13) 0.4956(2) 0.05500(13) 0.0397(7) Uani 1 1 d . . .
H91 H 1.0661 0.5446 0.0697 0.048 Uiso 1 1 calc R . .
C107 C 1.11890(13) 0.5176(2) 0.04313(13) 0.0416(8) Uani 1 1 d . . .
C108 C 1.13576(13) 0.4459(3) 0.02162(13) 0.0418(8) Uani 1 1 d . . .
H92 H 1.1635 0.4601 0.0132 0.050 Uiso 1 1 calc R . .
C109 C 1.11337(12) 0.3534(2) 0.01185(12) 0.0377(7) Uani 1 1 d . . .
C110 C 1.01036(13) 0.3837(2) 0.05962(13) 0.0427(8) Uani 1 1 d . . .
H93 H 0.9787 0.3586 0.0293 0.064 Uiso 1 1 calc R . .
H94 H 1.0010 0.4441 0.0711 0.064 Uiso 1 1 calc R . .
H95 H 1.0227 0.3354 0.0874 0.064 Uiso 1 1 calc R . .
C111 C 1.13285(16) 0.2766(3) -0.01133(17) 0.0600(10) Uani 1 1 d . . .
H96 H 1.1598 0.3046 -0.0194 0.090 Uiso 1 1 calc R . .
H97 H 1.1026 0.2520 -0.0430 0.090 Uiso 1 1 calc R . .
H98 H 1.1489 0.2231 0.0132 0.090 Uiso 1 1 calc R . .
C112 C 1.14335(15) 0.6179(3) 0.05267(16) 0.0590(10) Uani 1 1 d . . .
H99 H 1.1816 0.6138 0.0776 0.088 Uiso 1 1 calc R . .
H100 H 1.1252 0.6600 0.0663 0.088 Uiso 1 1 calc R . .
H101 H 1.1391 0.6450 0.0202 0.088 Uiso 1 1 calc R . .
N1 N 0.77875(9) 0.57357(17) 0.05148(8) 0.0250(5) Uani 1 1 d . . .
N2 N 0.70702(9) 0.50469(16) -0.04467(9) 0.0270(5) Uani 1 1 d . . .
N3 N 0.75327(9) 0.32295(17) -0.01867(8) 0.0256(5) Uani 1 1 d . . .
N4 N 0.82679(9) 0.39274(16) 0.07615(8) 0.0254(5) Uani 1 1 d . . .
N5 N 0.98085(9) 0.11674(17) -0.04258(8) 0.0265(5) Uani 1 1 d . . .
N6 N 1.05963(9) 0.06863(18) 0.05557(9) 0.0283(5) Uani 1 1 d . . .
N7 N 0.48975(9) 0.13156(17) -0.02916(8) 0.0291(5) Uani 1 1 d . . .
N8 N 0.43806(10) -0.04572(17) -0.06209(9) 0.0302(5) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.0000 0.0000 0.02690(13) Uani 1 2 d S . .
Ni2 Ni 1.0000 0.0000 0.0000 0.02490(12) Uani 1 2 d S . .
Ni3 Ni 0.766371(13) 0.44848(2) 0.016003(12) 0.02359(10) Uani 1 1 d . . .
C113 C 0.4213(2) 0.5159(4) -0.2465(2) 0.0794(14) Uani 1 1 d . . .
C114 C 0.40319(17) 0.6082(3) -0.25248(15) 0.0613(10) Uani 1 1 d . . .
H102 H 0.4244 0.6610 -0.2533 0.074 Uiso 1 1 calc R . .
C115 C 0.35202(19) 0.6237(3) -0.25748(19) 0.0718(12) Uani 1 1 d . . .
H103 H 0.3389 0.6885 -0.2619 0.086 Uiso 1 1 calc R . .
C116 C 0.31968(18) 0.5501(3) -0.25636(18) 0.0678(12) Uani 1 1 d . . .
H104 H 0.2849 0.5619 -0.2603 0.081 Uiso 1 1 calc R . .
C117 C 0.3420(2) 0.4551(4) -0.2489(2) 0.0789(14) Uani 1 1 d . . .
H105 H 0.3217 0.4018 -0.2470 0.095 Uiso 1 1 calc R . .
C118 C 0.3911(2) 0.4376(3) -0.24440(19) 0.0719(13) Uani 1 1 d . . .
H106 H 0.4047 0.3732 -0.2399 0.086 Uiso 1 1 calc R . .
Cl1 Cl 0.48328(8) 0.49352(17) -0.24135(10) 0.1542(10) Uani 1 1 d . . .
Cl2 Cl 0.36700(13) 0.0114(2) 0.17106(9) 0.1039(14) Uani 0.635(5) 1 d P A 1
C119 C 0.3492(3) 0.0614(5) 0.3130(3) 0.0495(16) Uani 0.635(5) 1 d P A 1
H107 H 0.3439 0.0728 0.3421 0.059 Uiso 0.635(5) 1 calc PR A 1
C120 C 0.3827(3) -0.0410(5) 0.2648(3) 0.0513(16) Uani 0.635(5) 1 d P A 1
H108 H 0.4004 -0.0981 0.2628 0.062 Uiso 0.635(5) 1 calc PR A 1
C121 C 0.3314(5) 0.1232(8) 0.2727(4) 0.080(3) Uani 0.635(5) 1 d P A 1
H109 H 0.3140 0.1808 0.2748 0.096 Uiso 0.635(5) 1 calc PR A 1
C122 C 0.3363(3) 0.1102(5) 0.2300(3) 0.064(2) Uani 0.635(5) 1 d P A 1
H110 H 0.3223 0.1571 0.2032 0.077 Uiso 0.635(5) 1 calc PR A 1
C123 C 0.3619(3) 0.0278(6) 0.2255(2) 0.060(2) Uani 0.635(5) 1 d P A 1
C124 C 0.3753(2) -0.0194(5) 0.3087(2) 0.0538(16) Uani 0.635(5) 1 d P A 1
H111 H 0.3895 -0.0640 0.3367 0.065 Uiso 0.635(5) 1 calc PR A 1
Cl3 Cl 0.4063(3) -0.0568(5) 0.1948(3) 0.147(3) Uani 0.365(5) 1 d P A 2
C126 C 0.3778(6) 0.0051(11) 0.2274(7) 0.121(6) Uani 0.365(5) 1 d PGU A 2
C125 C 0.3523(5) 0.0874(11) 0.1989(6) 0.120(5) Uani 0.365(5) 1 d PGU A 2
H112 H 0.3511 0.0985 0.1665 0.144 Uiso 0.365(5) 1 calc PR A 2
C127 C 0.3287(6) 0.1535(10) 0.2177(7) 0.128(6) Uani 0.365(5) 1 d PGU A 2
H113 H 0.3113 0.2098 0.1982 0.154 Uiso 0.365(5) 1 calc PR A 2
C128 C 0.3306(7) 0.1373(12) 0.2650(8) 0.128(6) Uani 0.365(5) 1 d PGU A 2
H114 H 0.3144 0.1825 0.2778 0.153 Uiso 0.365(5) 1 calc PR A 2
C129 C 0.3560(7) 0.0550(13) 0.2935(6) 0.126(6) Uani 0.365(5) 1 d PGU A 2
H115 H 0.3573 0.0440 0.3259 0.151 Uiso 0.365(5) 1 calc PR A 2
C130 C 0.3796(6) -0.0111(10) 0.2747(7) 0.123(6) Uani 0.365(5) 1 d PGU A 2
H116 H 0.3970 -0.0673 0.2942 0.148 Uiso 0.365(5) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C20 C1 C2 107.1(3) . .
C20 C1 H1 126.5 . .
C2 C1 H1 126.5 . .
N4 C2 C3 126.2(2) . .
N4 C2 C1 110.9(2) . .
C3 C2 C1 122.9(3) . .
C4 C3 C2 121.5(3) . .
C4 C3 C30 120.7(2) . .
C2 C3 C30 117.8(2) . .
C3 C4 N3 126.0(2) . .
C3 C4 C5 123.0(3) . .
N3 C4 C5 110.9(2) . .
C6 C5 C4 106.9(3) . .
C6 C5 H2 126.6 . .
C4 C5 H2 126.6 . .
C5 C6 C7 107.1(3) . .
C5 C6 H3 126.5 . .
C7 C6 H3 126.5 . .
C8 C7 N3 125.8(3) . .
C8 C7 C6 123.3(3) . .
N3 C7 C6 110.9(2) . .
C7 C8 C9 122.2(3) . .
C7 C8 C39 120.2(3) . .
C9 C8 C39 117.6(3) . .
C8 C9 N2 125.8(3) . .
C8 C9 C10 123.7(3) . .
N2 C9 C10 110.5(3) . .
C11 C10 C9 107.6(3) . .
C11 C10 H4 126.2 . .
C9 C10 H4 126.2 . .
C10 C11 C12 106.6(3) . .
C10 C11 H5 126.7 . .
C12 C11 H5 126.7 . .
C13 C12 N2 126.9(3) . .
C13 C12 C11 122.2(3) . .
N2 C12 C11 111.0(3) . .
C12 C13 C14 121.1(3) . .
C12 C13 C48 119.7(3) . .
C14 C13 C48 119.2(3) . .
C13 C14 N1 126.3(3) . .
C13 C14 C15 122.9(3) . .
N1 C14 C15 110.8(2) . .
C16 C15 C14 106.8(3) . .
C16 C15 H6 126.6 . .
C14 C15 H6 126.6 . .
C15 C16 C17 107.1(2) . .
C15 C16 H7 126.5 . .
C17 C16 H7 126.5 . .
N1 C17 C18 125.9(3) . .
N1 C17 C16 110.9(2) . .
C18 C17 C16 123.2(2) . .
C19 C18 C17 121.7(2) . .
C19 C18 C21 119.5(2) . .
C17 C18 C21 118.8(2) . .
C18 C19 N4 126.6(2) . .
C18 C19 C20 123.3(2) . .
N4 C19 C20 110.0(2) . .
C1 C20 C19 107.4(2) . .
C1 C20 H8 126.3 . .
C19 C20 H8 126.3 . .
C22 C21 C26 120.0(3) . .
C22 C21 C18 120.1(3) . .
C26 C21 C18 120.0(3) . .
C23 C22 C21 119.1(3) . .
C23 C22 C28 119.5(3) . .
C21 C22 C28 121.4(3) . .
C24 C23 C22 121.6(3) . .
C24 C23 H9 119.2 . .
C22 C23 H9 119.2 . .
C25 C24 C23 118.6(3) . .
C25 C24 C29 120.5(4) . .
C23 C24 C29 120.9(4) . .
C24 C25 C26 122.1(3) . .
C24 C25 H10 118.9 . .
C26 C25 H10 118.9 . .
C25 C26 C21 118.5(3) . .
C25 C26 C27 120.0(3) . .
C21 C26 C27 121.5(3) . .
C26 C27 H11 109.5 . .
C26 C27 H12 109.5 . .
H11 C27 H12 109.5 . .
C26 C27 H13 109.5 . .
H11 C27 H13 109.5 . .
H12 C27 H13 109.5 . .
C22 C28 H14 109.5 . .
C22 C28 H15 109.5 . .
H14 C28 H15 109.5 . .
C22 C28 H16 109.5 . .
H14 C28 H16 109.5 . .
H15 C28 H16 109.5 . .
C24 C29 H17 109.5 . .
C24 C29 H18 109.5 . .
H17 C29 H18 109.5 . .
C24 C29 H19 109.5 . .
H17 C29 H19 109.5 . .
H18 C29 H19 109.5 . .
C35 C30 C31 120.1(3) . .
C35 C30 C3 119.4(3) . .
C31 C30 C3 120.3(2) . .
C30 C31 C32 118.8(3) . .
C30 C31 C37 121.8(3) . .
C32 C31 C37 119.3(3) . .
C33 C32 C31 121.7(3) . .
C33 C32 H20 119.1 . .
C31 C32 H20 119.1 . .
C32 C33 C34 118.7(3) . .
C32 C33 C38 120.8(3) . .
C34 C33 C38 120.5(3) . .
C33 C34 C35 121.5(3) . .
C33 C34 H21 119.3 . .
C35 C34 H21 119.3 . .
C34 C35 C30 119.0(3) . .
C34 C35 C36 119.4(3) . .
C30 C35 C36 121.6(3) . .
C35 C36 H22 109.5 . .
C35 C36 H23 109.5 . .
H22 C36 H23 109.5 . .
C35 C36 H24 109.5 . .
H22 C36 H24 109.5 . .
H23 C36 H24 109.5 . .
C31 C37 H25 109.5 . .
C31 C37 H26 109.5 . .
H25 C37 H26 109.5 . .
C31 C37 H27 109.5 . .
H25 C37 H27 109.5 . .
H26 C37 H27 109.5 . .
C33 C38 H28 109.5 . .
C33 C38 H29 109.5 . .
H28 C38 H29 109.5 . .
C33 C38 H30 109.5 . .
H28 C38 H30 109.5 . .
H29 C38 H30 109.5 . .
C40 C39 C44 120.2(3) . .
C40 C39 C8 119.7(3) . .
C44 C39 C8 120.0(3) . .
C41 C40 C39 119.1(3) . .
C41 C40 C45 119.6(3) . .
C39 C40 C45 121.4(3) . .
C42 C41 C40 121.8(3) . .
C42 C41 H31 119.1 . .
C40 C41 H31 119.1 . .
C43 C42 C41 118.1(3) . .
C43 C42 C47 120.9(3) . .
C41 C42 C47 121.0(3) . .
C42 C43 C44 122.2(3) . .
C42 C43 H32 118.9 . .
C44 C43 H32 118.9 . .
C43 C44 C39 118.6(3) . .
C43 C44 C46 119.9(3) . .
C39 C44 C46 121.5(3) . .
C40 C45 H33 109.5 . .
C40 C45 H34 109.5 . .
H33 C45 H34 109.5 . .
C40 C45 H35 109.5 . .
H33 C45 H35 109.5 . .
H34 C45 H35 109.5 . .
C44 C46 H36 109.5 . .
C44 C46 H37 109.5 . .
H36 C46 H37 109.5 . .
C44 C46 H38 109.5 . .
H36 C46 H38 109.5 . .
H37 C46 H38 109.5 . .
C42 C47 H39 109.5 . .
C42 C47 H40 109.5 . .
H39 C47 H40 109.5 . .
C42 C47 H41 109.5 . .
H39 C47 H41 109.5 . .
H40 C47 H41 109.5 . .
C53 C48 C49 120.1(3) . .
C53 C48 C13 121.0(3) . .
C49 C48 C13 118.9(3) . .
C50 C49 C48 119.0(3) . .
C50 C49 C54 120.0(3) . .
C48 C49 C54 121.0(3) . .
C51 C50 C49 121.7(3) . .
C51 C50 H42 119.2 . .
C49 C50 H42 119.2 . .
C52 C51 C50 118.2(3) . .
C52 C51 C56 120.1(4) . .
C50 C51 C56 121.6(4) . .
C51 C52 C53 121.9(4) . .
C51 C52 H43 119.0 . .
C53 C52 H43 119.0 . .
C48 C53 C52 119.0(3) . .
C48 C53 C55 122.2(3) . .
C52 C53 C55 118.8(3) . .
C49 C54 H44 109.5 . .
C49 C54 H45 109.5 . .
H44 C54 H45 109.5 . .
C49 C54 H46 109.5 . .
H44 C54 H46 109.5 . .
H45 C54 H46 109.5 . .
C53 C55 H47 109.5 . .
C53 C55 H48 109.5 . .
H47 C55 H48 109.5 . .
C53 C55 H49 109.5 . .
H47 C55 H49 109.5 . .
H48 C55 H49 109.5 . .
C51 C56 H50 109.5 . .
C51 C56 H51 109.5 . .
H50 C56 H51 109.5 . .
C51 C56 H52 109.5 . .
H50 C56 H52 109.5 . .
H51 C56 H52 109.5 . .
C58 C57 C66 107.2(3) . 3_655
C58 C57 H53 126.4 . .
C66 C57 H53 126.4 3_655 .
C57 C58 C59 107.2(3) . .
C57 C58 H54 126.4 . .
C59 C58 H54 126.4 . .
C60 C59 N8 126.7(3) . 3_655
C60 C59 C58 122.8(3) . .
N8 C59 C58 110.5(3) 3_655 .
C59 C60 C61 121.8(3) . .
C59 C60 C67 118.0(2) . .
C61 C60 C67 120.2(3) . .
C60 C61 N7 125.5(3) . .
C60 C61 C62 123.3(3) . .
N7 C61 C62 111.1(2) . .
C63 C62 C61 106.9(3) . .
C63 C62 H55 126.5 . .
C61 C62 H55 126.5 . .
C62 C63 C64 107.2(3) . .
C62 C63 H56 126.4 . .
C64 C63 H56 126.4 . .
N7 C64 C65 125.1(3) . .
N7 C64 C63 110.8(2) . .
C65 C64 C63 124.0(3) . .
C66 C65 C64 123.0(3) . .
C66 C65 C76 117.5(2) . .
C64 C65 C76 119.4(3) . .
C65 C66 N8 126.2(3) . .
C65 C66 C57 123.1(3) . 3_655
N8 C66 C57 110.7(3) . 3_655
C68 C67 C72 119.8(3) . .
C68 C67 C60 120.6(3) . .
C72 C67 C60 119.4(3) . .
C69 C68 C67 119.4(3) . .
C69 C68 C73 119.5(3) . .
C67 C68 C73 121.0(3) . .
C70 C69 C68 121.8(3) . .
C70 C69 H117 119.1 . .
C68 C69 H117 119.1 . .
C71 C70 C69 118.0(3) . .
C71 C70 C75 121.8(3) . .
C69 C70 C75 120.1(3) . .
C70 C71 C72 122.5(3) . .
C70 C71 H118 118.7 . .
C72 C71 H118 118.7 . .
C71 C72 C67 118.5(3) . .
C71 C72 C74 120.7(3) . .
C67 C72 C74 120.8(3) . .
C68 C73 H57 109.5 . .
C68 C73 H58 109.5 . .
H57 C73 H58 109.5 . .
C68 C73 H59 109.5 . .
H57 C73 H59 109.5 . .
H58 C73 H59 109.5 . .
C72 C74 H60 109.5 . .
C72 C74 H61 109.5 . .
H60 C74 H61 109.5 . .
C72 C74 H62 109.5 . .
H60 C74 H62 109.5 . .
H61 C74 H62 109.5 . .
C70 C75 H63 109.5 . .
C70 C75 H64 109.5 . .
H63 C75 H64 109.5 . .
C70 C75 H65 109.5 . .
H63 C75 H65 109.5 . .
H64 C75 H65 109.5 . .
C77 C76 C81 120.7(3) . .
C77 C76 C65 120.8(3) . .
C81 C76 C65 118.4(3) . .
C78 C77 C76 118.3(3) . .
C78 C77 C82 120.6(3) . .
C76 C77 C82 121.0(3) . .
C79 C78 C77 122.0(3) . .
C79 C78 H66 119.0 . .
C77 C78 H66 119.0 . .
C80 C79 C78 118.5(3) . .
C80 C79 C83 120.8(3) . .
C78 C79 C83 120.7(3) . .
C79 C80 C81 122.0(3) . .
C79 C80 H67 119.0 . .
C81 C80 H67 119.0 . .
C80 C81 C76 118.4(3) . .
C80 C81 C84 119.8(3) . .
C76 C81 C84 121.8(3) . .
C77 C82 H68 109.5 . .
C77 C82 H69 109.5 . .
H68 C82 H69 109.5 . .
C77 C82 H70 109.5 . .
H68 C82 H70 109.5 . .
H69 C82 H70 109.5 . .
C79 C83 H71 109.5 . .
C79 C83 H72 109.5 . .
H71 C83 H72 109.5 . .
C79 C83 H73 109.5 . .
H71 C83 H73 109.5 . .
H72 C83 H73 109.5 . .
C81 C84 H74 109.5 . .
C81 C84 H75 109.5 . .
H74 C84 H75 109.5 . .
C81 C84 H76 109.5 . .
H74 C84 H76 109.5 . .
H75 C84 H76 109.5 . .
C86 C85 C94 106.3(3) . 3_755
C86 C85 H77 126.9 . .
C94 C85 H77 126.9 3_755 .
C85 C86 C87 108.0(3) . .
C85 C86 H119 126.0 . .
C87 C86 H119 126.0 . .
C88 C87 N6 126.3(3) . 3_755
C88 C87 C86 123.7(3) . .
N6 C87 C86 110.0(3) 3_755 .
C87 C88 C89 122.3(3) . .
C87 C88 C100 118.3(3) . .
C89 C88 C100 119.3(3) . .
C88 C89 N5 125.1(3) . .
C88 C89 C90 123.9(3) . .
N5 C89 C90 111.0(2) . .
C91 C90 C89 107.2(3) . .
C91 C90 H78 126.4 . .
C89 C90 H78 126.4 . .
C90 C91 C92 106.9(3) . .
C90 C91 H79 126.6 . .
C92 C91 H79 126.6 . .
C93 C92 N5 125.9(3) . .
C93 C92 C91 122.8(3) . .
N5 C92 C91 111.2(2) . .
C94 C93 C92 121.8(3) . .
C94 C93 C104 118.5(2) . .
C92 C93 C104 119.7(3) . .
N6 C94 C93 126.9(3) . .
N6 C94 C85 111.0(3) . 3_755
C93 C94 C85 122.1(3) . 3_755
C96 C95 C100 118.1(3) . .
C96 C95 C101 120.7(3) . .
C100 C95 C101 121.2(3) . .
C97 C96 C95 122.1(3) . .
C97 C96 H80 118.9 . .
C95 C96 H80 118.9 . .
C98 C97 C96 118.8(3) . .
C98 C97 C102 119.7(4) . .
C96 C97 C102 121.4(4) . .
C97 C98 C99 121.1(4) . .
C97 C98 H81 119.4 . .
C99 C98 H81 119.4 . .
C100 C99 C98 119.4(3) . .
C100 C99 C103 122.2(3) . .
C98 C99 C103 118.4(3) . .
C99 C100 C95 120.4(3) . .
C99 C100 C88 120.0(3) . .
C95 C100 C88 119.6(3) . .
C95 C101 H82 109.5 . .
C95 C101 H83 109.5 . .
H82 C101 H83 109.5 . .
C95 C101 H84 109.5 . .
H82 C101 H84 109.5 . .
H83 C101 H84 109.5 . .
C97 C102 H85 109.5 . .
C97 C102 H86 109.5 . .
H85 C102 H86 109.5 . .
C97 C102 H87 109.5 . .
H85 C102 H87 109.5 . .
H86 C102 H87 109.5 . .
C99 C103 H88 109.5 . .
C99 C103 H89 109.5 . .
H88 C103 H89 109.5 . .
C99 C103 H90 109.5 . .
H88 C103 H90 109.5 . .
H89 C103 H90 109.5 . .
C105 C104 C109 120.4(3) . .
C105 C104 C93 120.1(3) . .
C109 C104 C93 119.5(3) . .
C104 C105 C106 118.5(3) . .
C104 C105 C110 121.7(3) . .
C106 C105 C110 119.8(3) . .
C107 C106 C105 122.1(3) . .
C107 C106 H91 118.9 . .
C105 C106 H91 118.9 . .
C108 C107 C106 118.1(3) . .
C108 C107 C112 120.9(3) . .
C106 C107 C112 121.0(3) . .
C107 C108 C109 121.9(3) . .
C107 C108 H92 119.0 . .
C109 C108 H92 119.0 . .
C108 C109 C104 119.0(3) . .
C108 C109 C111 120.6(3) . .
C104 C109 C111 120.4(3) . .
C105 C110 H93 109.5 . .
C105 C110 H94 109.5 . .
H93 C110 H94 109.5 . .
C105 C110 H95 109.5 . .
H93 C110 H95 109.5 . .
H94 C110 H95 109.5 . .
C109 C111 H96 109.5 . .
C109 C111 H97 109.5 . .
H96 C111 H97 109.5 . .
C109 C111 H98 109.5 . .
H96 C111 H98 109.5 . .
H97 C111 H98 109.5 . .
C107 C112 H99 109.5 . .
C107 C112 H100 109.5 . .
H99 C112 H100 109.5 . .
C107 C112 H101 109.5 . .
H99 C112 H101 109.5 . .
H100 C112 H101 109.5 . .
C17 N1 C14 104.4(2) . .
C17 N1 Ni3 127.92(18) . .
C14 N1 Ni3 127.64(18) . .
C12 N2 C9 104.3(2) . .
C12 N2 Ni3 127.75(19) . .
C9 N2 Ni3 127.93(19) . .
C4 N3 C7 104.2(2) . .
C4 N3 Ni3 128.12(18) . .
C7 N3 Ni3 127.66(19) . .
C2 N4 C19 104.6(2) . .
C2 N4 Ni3 128.21(18) . .
C19 N4 Ni3 127.18(18) . .
C92 N5 C89 103.7(2) . .
C92 N5 Ni2 127.70(18) . .
C89 N5 Ni2 128.61(19) . .
C94 N6 C87 104.7(2) . 3_755
C94 N6 Ni2 127.29(19) . .
C87 N6 Ni2 128.0(2) 3_755 .
C64 N7 C61 103.9(2) . .
C64 N7 Ni1 127.84(19) . .
C61 N7 Ni1 128.20(19) . .
C59 N8 C66 104.4(2) 3_655 .
C59 N8 Ni1 128.13(19) 3_655 .
C66 N8 Ni1 127.47(19) . .
N8 Ni1 N8 179.998(1) . 3_655
N8 Ni1 N7 89.66(10) . 3_655
N8 Ni1 N7 90.34(10) 3_655 3_655
N8 Ni1 N7 90.34(10) . .
N8 Ni1 N7 89.66(10) 3_655 .
N7 Ni1 N7 179.995(1) 3_655 .
N6 Ni2 N6 179.998(1) 3_755 .
N6 Ni2 N5 90.43(10) 3_755 3_755
N6 Ni2 N5 89.57(10) . 3_755
N6 Ni2 N5 89.57(10) 3_755 .
N6 Ni2 N5 90.43(10) . .
N5 Ni2 N5 180.0 3_755 .
N2 Ni3 N4 178.81(9) . .
N2 Ni3 N3 90.20(9) . .
N4 Ni3 N3 89.72(9) . .
N2 Ni3 N1 89.97(9) . .
N4 Ni3 N1 90.13(9) . .
N3 Ni3 N1 178.88(9) . .
C114 C113 C118 121.9(5) . .
C114 C113 Cl1 119.3(4) . .
C118 C113 Cl1 118.8(4) . .
C113 C114 C115 117.8(4) . .
C113 C114 H102 121.1 . .
C115 C114 H102 121.1 . .
C116 C115 C114 123.5(4) . .
C116 C115 H103 118.2 . .
C114 C115 H103 118.2 . .
C115 C116 C117 115.3(4) . .
C115 C116 H104 122.4 . .
C117 C116 H104 122.4 . .
C118 C117 C116 122.6(5) . .
C118 C117 H105 118.7 . .
C116 C117 H105 118.7 . .
C117 C118 C113 118.8(4) . .
C117 C118 H106 120.6 . .
C113 C118 H106 120.6 . .
C121 C119 C124 114.8(6) . .
C121 C119 H107 122.6 . .
C124 C119 H107 122.6 . .
C123 C120 C124 115.2(7) . .
C123 C120 H108 122.4 . .
C124 C120 H108 122.4 . .
C122 C121 C119 125.6(9) . .
C122 C121 H109 117.2 . .
C119 C121 H109 117.2 . .
C121 C122 C123 119.3(7) . .
C121 C122 H110 120.3 . .
C123 C122 H110 120.3 . .
C122 C123 C120 120.6(7) . .
C122 C123 Cl2 118.9(6) . .
C120 C123 Cl2 120.4(7) . .
C119 C124 C120 124.4(6) . .
C119 C124 H111 117.8 . .
C120 C124 H111 117.8 . .
C125 C126 C130 120.0 . .
C125 C126 Cl3 107.8(11) . .
C130 C126 Cl3 132.0(11) . .
C126 C125 C127 120.0 . .
C126 C125 H112 120.0 . .
C127 C125 H112 120.0 . .
C125 C127 C128 120.0 . .
C125 C127 H113 120.0 . .
C128 C127 H113 120.0 . .
C129 C128 C127 120.0 . .
C129 C128 H114 120.0 . .
C127 C128 H114 120.0 . .
C128 C129 C130 120.0 . .
C128 C129 H115 120.0 . .
C130 C129 H115 120.0 . .
C129 C130 C126 120.0 . .
C129 C130 H116 120.0 . .
C126 C130 H116 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C20 1.348(4) .
C1 C2 1.430(4) .
C1 H1 0.9500 .
C2 N4 1.384(4) .
C2 C3 1.387(4) .
C3 C4 1.383(4) .
C3 C30 1.508(4) .
C4 N3 1.385(4) .
C4 C5 1.438(4) .
C5 C6 1.350(4) .
C5 H2 0.9500 .
C6 C7 1.433(4) .
C6 H3 0.9500 .
C7 C8 1.382(4) .
C7 N3 1.388(3) .
C8 C9 1.382(4) .
C8 C39 1.503(4) .
C9 N2 1.387(4) .
C9 C10 1.442(4) .
C10 C11 1.338(5) .
C10 H4 0.9500 .
C11 C12 1.446(4) .
C11 H5 0.9500 .
C12 C13 1.383(4) .
C12 N2 1.384(4) .
C13 C14 1.384(4) .
C13 C48 1.505(4) .
C14 N1 1.385(4) .
C14 C15 1.434(4) .
C15 C16 1.346(4) .
C15 H6 0.9500 .
C16 C17 1.435(4) .
C16 H7 0.9500 .
C17 N1 1.375(3) .
C17 C18 1.390(4) .
C18 C19 1.375(4) .
C18 C21 1.502(4) .
C19 N4 1.393(3) .
C19 C20 1.439(4) .
C20 H8 0.9500 .
C21 C22 1.398(4) .
C21 C26 1.408(4) .
C22 C23 1.394(4) .
C22 C28 1.510(5) .
C23 C24 1.386(6) .
C23 H9 0.9500 .
C24 C25 1.372(6) .
C24 C29 1.520(5) .
C25 C26 1.399(4) .
C25 H10 0.9500 .
C26 C27 1.513(5) .
C27 H11 0.9800 .
C27 H12 0.9800 .
C27 H13 0.9800 .
C28 H14 0.9800 .
C28 H15 0.9800 .
C28 H16 0.9800 .
C29 H17 0.9800 .
C29 H18 0.9800 .
C29 H19 0.9800 .
C30 C35 1.399(4) .
C30 C31 1.401(4) .
C31 C32 1.402(4) .
C31 C37 1.510(4) .
C32 C33 1.378(4) .
C32 H20 0.9500 .
C33 C34 1.386(4) .
C33 C38 1.513(4) .
C34 C35 1.399(4) .
C34 H21 0.9500 .
C35 C36 1.513(4) .
C36 H22 0.9800 .
C36 H23 0.9800 .
C36 H24 0.9800 .
C37 H25 0.9800 .
C37 H26 0.9800 .
C37 H27 0.9800 .
C38 H28 0.9800 .
C38 H29 0.9800 .
C38 H30 0.9800 .
C39 C40 1.395(4) .
C39 C44 1.402(4) .
C40 C41 1.393(4) .
C40 C45 1.505(4) .
C41 C42 1.390(4) .
C41 H31 0.9500 .
C42 C43 1.375(5) .
C42 C47 1.511(4) .
C43 C44 1.399(4) .
C43 H32 0.9500 .
C44 C46 1.508(5) .
C45 H33 0.9800 .
C45 H34 0.9800 .
C45 H35 0.9800 .
C46 H36 0.9800 .
C46 H37 0.9800 .
C46 H38 0.9800 .
C47 H39 0.9800 .
C47 H40 0.9800 .
C47 H41 0.9800 .
C48 C53 1.389(5) .
C48 C49 1.397(4) .
C49 C50 1.393(5) .
C49 C54 1.506(5) .
C50 C51 1.384(6) .
C50 H42 0.9500 .
C51 C52 1.377(5) .
C51 C56 1.519(5) .
C52 C53 1.396(5) .
C52 H43 0.9500 .
C53 C55 1.509(5) .
C54 H44 0.9800 .
C54 H45 0.9800 .
C54 H46 0.9800 .
C55 H47 0.9800 .
C55 H48 0.9800 .
C55 H49 0.9800 .
C56 H50 0.9800 .
C56 H51 0.9800 .
C56 H52 0.9800 .
C57 C58 1.342(4) .
C57 C66 1.435(4) 3_655
C57 H53 0.9500 .
C58 C59 1.439(4) .
C58 H54 0.9500 .
C59 C60 1.382(4) .
C59 N8 1.386(4) 3_655
C60 C61 1.383(4) .
C60 C67 1.501(4) .
C61 N7 1.392(4) .
C61 C62 1.424(4) .
C62 C63 1.346(4) .
C62 H55 0.9500 .
C63 C64 1.434(4) .
C63 H56 0.9500 .
C64 N7 1.381(4) .
C64 C65 1.383(4) .
C65 C66 1.377(4) .
C65 C76 1.501(4) .
C66 N8 1.387(4) .
C66 C57 1.435(4) 3_655
C67 C68 1.397(4) .
C67 C72 1.400(4) .
C68 C69 1.388(4) .
C68 C73 1.517(5) .
C69 C70 1.384(5) .
C69 H117 0.9500 .
C70 C71 1.374(5) .
C70 C75 1.512(4) .
C71 C72 1.395(4) .
C71 H118 0.9500 .
C72 C74 1.510(5) .
C73 H57 0.9800 .
C73 H58 0.9800 .
C73 H59 0.9800 .
C74 H60 0.9800 .
C74 H61 0.9800 .
C74 H62 0.9800 .
C75 H63 0.9800 .
C75 H64 0.9800 .
C75 H65 0.9800 .
C76 C77 1.398(4) .
C76 C81 1.409(4) .
C77 C78 1.397(4) .
C77 C82 1.506(4) .
C78 C79 1.388(5) .
C78 H66 0.9500 .
C79 C80 1.375(5) .
C79 C83 1.514(4) .
C80 C81 1.394(4) .
C80 H67 0.9500 .
C81 C84 1.501(4) .
C82 H68 0.9800 .
C82 H69 0.9800 .
C82 H70 0.9800 .
C83 H71 0.9800 .
C83 H72 0.9800 .
C83 H73 0.9800 .
C84 H74 0.9800 .
C84 H75 0.9800 .
C84 H76 0.9800 .
C85 C86 1.341(4) .
C85 C94 1.442(4) 3_755
C85 H77 0.9500 .
C86 C87 1.434(4) .
C86 H119 0.9500 .
C87 C88 1.369(4) .
C87 N6 1.388(4) 3_755
C88 C89 1.386(4) .
C88 C100 1.510(4) .
C89 N5 1.389(3) .
C89 C90 1.427(4) .
C90 C91 1.345(4) .
C90 H78 0.9500 .
C91 C92 1.428(4) .
C91 H79 0.9500 .
C92 C93 1.384(4) .
C92 N5 1.386(4) .
C93 C94 1.382(4) .
C93 C104 1.505(4) .
C94 N6 1.378(4) .
C94 C85 1.442(4) 3_755
C95 C96 1.398(5) .
C95 C100 1.406(4) .
C95 C101 1.503(5) .
C96 C97 1.380(6) .
C96 H80 0.9500 .
C97 C98 1.379(5) .
C97 C102 1.523(5) .
C98 C99 1.400(4) .
C98 H81 0.9500 .
C99 C100 1.391(4) .
C99 C103 1.510(5) .
C101 H82 0.9800 .
C101 H83 0.9800 .
C101 H84 0.9800 .
C102 H85 0.9800 .
C102 H86 0.9800 .
C102 H87 0.9800 .
C103 H88 0.9800 .
C103 H89 0.9800 .
C103 H90 0.9800 .
C104 C105 1.387(4) .
C104 C109 1.405(4) .
C105 C106 1.399(4) .
C105 C110 1.506(4) .
C106 C107 1.387(5) .
C106 H91 0.9500 .
C107 C108 1.375(5) .
C107 C112 1.508(5) .
C108 C109 1.390(5) .
C108 H92 0.9500 .
C109 C111 1.498(5) .
C110 H93 0.9800 .
C110 H94 0.9800 .
C110 H95 0.9800 .
C111 H96 0.9800 .
C111 H97 0.9800 .
C111 H98 0.9800 .
C112 H99 0.9800 .
C112 H100 0.9800 .
C112 H101 0.9800 .
N1 Ni3 1.957(2) .
N2 Ni3 1.940(2) .
N3 Ni3 1.950(2) .
N4 Ni3 1.943(2) .
N5 Ni2 1.950(2) .
N6 C87 1.387(4) 3_755
N6 Ni2 1.948(2) .
N7 Ni1 1.965(2) .
N8 C59 1.386(4) 3_655
N8 Ni1 1.942(2) .
Ni1 N8 1.942(2) 3_655
Ni1 N7 1.965(2) 3_655
Ni2 N6 1.948(2) 3_755
Ni2 N5 1.950(2) 3_755
C113 C114 1.349(6) .
C113 C118 1.395(7) .
C113 Cl1 1.714(5) .
C114 C115 1.400(6) .
C114 H102 0.9500 .
C115 C116 1.376(6) .
C115 H103 0.9500 .
C116 C117 1.422(7) .
C116 H104 0.9500 .
C117 C118 1.351(7) .
C117 H105 0.9500 .
C118 H106 0.9500 .
Cl2 C123 1.696(7) .
C119 C121 1.349(11) .
C119 C124 1.374(9) .
C119 H107 0.9500 .
C120 C123 1.392(10) .
C120 C124 1.437(9) .
C120 H108 0.9500 .
C121 C122 1.342(11) .
C121 H109 0.9500 .
C122 C123 1.385(11) .
C122 H110 0.9500 .
C124 H111 0.9500 .
Cl3 C126 1.743(15) .
C126 C125 1.3900 .
C126 C130 1.3900 .
C125 C127 1.3900 .
C125 H112 0.9500 .
C127 C128 1.3900 .
C127 H113 0.9500 .
C128 C129 1.3900 .
C128 H114 0.9500 .
C129 C130 1.3900 .
C129 H115 0.9500 .
C130 H116 0.9500 .
