#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/34/4123405.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_4123405
loop_
_publ_author_name
'Jiang, Hua-Wei'
'Tanaka, Takayuki'
'Mori, Hirotaka'
'Park, Kyu Hyung'
'Kim, Dongho'
'Osuka, Atsuhiro'
_publ_section_title
;
 Cyclic 2,12-porphyrinylene nanorings as a porphyrin analogue of
 cycloparaphenylenes.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2219
_journal_page_last               2222
_journal_paper_doi               10.1021/ja513102m
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         '0.5(C240 H250 N20 Ni5), 0.74(C H Cl3)'
_chemical_formula_sum            'C120.74 H125.74 Cl2.22 N10 Ni2.5'
_chemical_formula_weight         1942.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 115.111(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.63(2)
_cell_length_b                   36.90(3)
_cell_length_c                   29.71(2)
_cell_measurement_reflns_used    4693
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      67.4
_cell_measurement_theta_min      30.9
_cell_volume                     28421(4)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83085
_diffrn_reflns_theta_full        62.50
_diffrn_reflns_theta_max         62.50
_diffrn_reflns_theta_min         6.49
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.8547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8223
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1509
_refine_ls_number_reflns         22289
_refine_ls_number_restraints     328
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3110
_refine_ls_wR_factor_ref         0.3422
_reflns_number_gt                13271
_reflns_number_total             22289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja513102m_si_004.cif
_cod_data_source_block           40115j
_cod_depositor_comments
'Adding full bibliography for 4123405--4123407.cif.'
_cod_original_cell_volume        28425(39)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C120.74 H125.74 Cl2.22 N10 Ni2.50'
_cod_database_code               4123405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C31 C 0.2057(3) 0.3661(3) 0.1662(4) 0.073(2) Uiso 0.50 1 d P A -1
C32 C 0.2242(4) 0.3395(3) 0.1456(4) 0.072(3) Uiso 0.50 1 d P A -1
H165 H 0.2595 0.3338 0.1549 0.086 Uiso 0.50 1 calc PR A -1
C33 C 0.1834(4) 0.3232(3) 0.1101(4) 0.068(3) Uiso 0.50 1 d PD A -1
C34 C 0.1373(3) 0.3435(2) 0.1038(3) 0.061(2) Uiso 0.50 1 d P A -1
C35 C 0.0889(4) 0.3410(3) 0.0652(4) 0.076(3) Uiso 0.50 1 d P A -1
H166 H 0.0833 0.3221 0.0417 0.091 Uiso 0.50 1 calc PR A -1
C36 C 0.0482(4) 0.3633(3) 0.0576(4) 0.078(3) Uiso 0.50 1 d P A -1
C37 C 0.0014(4) 0.3686(3) 0.0143(4) 0.076(3) Uiso 0.50 1 d P A -1
H167 H -0.0089 0.3542 -0.0149 0.092 Uiso 0.50 1 calc PR A -1
C38 C -0.0243(4) 0.3937(4) 0.0190(4) 0.085(3) Uiso 0.50 1 d P A -1
H168 H -0.0567 0.4017 -0.0055 0.102 Uiso 0.50 1 calc PR A -1
C39 C 0.0033(3) 0.4095(2) 0.0691(4) 0.068(2) Uiso 0.50 1 d P A -1
C40 C -0.0162(3) 0.4338(3) 0.0935(4) 0.070(2) Uiso 0.50 1 d P A -1
C41 C 0.0067(4) 0.4369(2) 0.1441(5) 0.074(3) Uiso 0.50 1 d P A -1
C42 C -0.0206(4) 0.4493(3) 0.1722(4) 0.078(3) Uiso 0.50 1 d P A -1
H169 H -0.0536 0.4606 0.1590 0.093 Uiso 0.50 1 calc PR A -1
C43 C 0.0101(3) 0.4419(2) 0.2224(3) 0.075(2) Uiso 0.50 1 d PD A -1
C44 C 0.0581(4) 0.4291(3) 0.2210(5) 0.085(3) Uiso 0.50 1 d P A -1
C45 C 0.1035(4) 0.4256(3) 0.2658(4) 0.097(3) Uiso 0.50 1 d P A -1
H170 H 0.1020 0.4281 0.2970 0.116 Uiso 0.50 1 calc PR A -1
C46 C 0.1503(4) 0.4183(3) 0.2640(4) 0.090(2) Uiso 0.50 1 d P A -1
C47 C 0.2010(4) 0.4246(3) 0.3072(4) 0.107(3) Uiso 0.50 1 d P A -1
H171 H 0.2063 0.4333 0.3391 0.128 Uiso 0.50 1 calc PR A -1
C48 C 0.2366(4) 0.4160(3) 0.2926(4) 0.090(2) Uiso 0.50 1 d P A -1
H172 H 0.2728 0.4166 0.3123 0.108 Uiso 0.50 1 calc PR A -1
C49 C 0.2096(4) 0.4048(3) 0.2383(4) 0.083(2) Uiso 0.50 1 d P A -1
C50 C 0.2330(3) 0.3852(2) 0.2131(3) 0.067(2) Uiso 0.50 1 d P A -1
C121 C -0.0711(3) 0.4596(3) 0.0752(4) 0.079(3) Uani 0.50 1 d PG A -1
C126 C -0.0716(4) 0.4938(3) 0.0556(6) 0.088(4) Uani 0.50 1 d PG A -1
H173 H -0.0400 0.5058 0.0620 0.106 Uiso 0.50 1 calc PR A -1
C125 C -0.1182(5) 0.5106(3) 0.0266(7) 0.098(5) Uani 0.50 1 d PGD A -1
C124 C -0.1644(4) 0.4932(4) 0.0173(5) 0.122(7) Uani 0.50 1 d PG A -1
H187 H -0.1963 0.5046 -0.0026 0.147 Uiso 0.50 1 calc PR A -1
C123 C -0.1640(3) 0.4589(3) 0.0369(4) 0.097(4) Uani 0.50 1 d PG A -1
C122 C -0.1174(4) 0.4421(3) 0.0659(4) 0.088(4) Uani 0.50 1 d PG A -1
H175 H -0.1171 0.4187 0.0793 0.106 Uiso 0.50 1 calc PR A -1
C132 C -0.0788(9) 0.5428(6) -0.0227(8) 0.168(9) Uani 0.50 1 d PDU A -1
H188 H -0.0985 0.5341 -0.0568 0.252 Uiso 0.50 1 calc PR A -1
H189 H -0.0509 0.5256 -0.0047 0.252 Uiso 0.50 1 calc PR A -1
H190 H -0.0641 0.5666 -0.0234 0.252 Uiso 0.50 1 calc PR A -1
C128 C -0.2120(6) 0.4044(5) 0.0536(7) 0.127(6) Uani 0.50 1 d P A -1
H191 H -0.1882 0.3872 0.0492 0.191 Uiso 0.50 1 calc PR A -1
H192 H -0.2461 0.3931 0.0428 0.191 Uiso 0.50 1 calc PR A -1
H193 H -0.1989 0.4111 0.0887 0.191 Uiso 0.50 1 calc PR A -1
C129 C -0.2355(7) 0.4272(6) -0.0332(8) 0.117(7) Uani 0.50 1 d P A -1
H194 H -0.2085 0.4134 -0.0376 0.176 Uiso 0.50 1 calc PR A -1
H195 H -0.2430 0.4493 -0.0535 0.176 Uiso 0.50 1 calc PR A -1
H196 H -0.2667 0.4124 -0.0437 0.176 Uiso 0.50 1 calc PR A -1
C133 C -0.1638(8) 0.5571(5) -0.0376(7) 0.133(8) Uani 0.50 1 d PDU A -1
H197 H -0.1870 0.5362 -0.0487 0.199 Uiso 0.50 1 calc PR A -1
H198 H -0.1577 0.5665 -0.0655 0.199 Uiso 0.50 1 calc PR A -1
H199 H -0.1794 0.5760 -0.0253 0.199 Uiso 0.50 1 calc PR A -1
C134 C -0.0938(10) 0.5758(6) 0.0381(12) 0.225(16) Uani 0.50 1 d PDU A -1
H200 H -0.0865 0.5673 0.0717 0.338 Uiso 0.50 1 calc PR A -1
H201 H -0.1195 0.5953 0.0288 0.338 Uiso 0.50 1 calc PR A -1
H202 H -0.0620 0.5850 0.0374 0.338 Uiso 0.50 1 calc PR A -1
C130 C -0.2572(9) 0.4606(8) 0.0270(11) 0.150(11) Uani 0.50 1 d P A -1
H203 H -0.2607 0.4831 0.0085 0.225 Uiso 0.50 1 calc PR A -1
H204 H -0.2476 0.4661 0.0621 0.225 Uiso 0.50 1 calc PR A -1
H205 H -0.2900 0.4475 0.0132 0.225 Uiso 0.50 1 calc PR A -1
C131 C -0.1139(5) 0.5457(5) 0.0030(5) 0.116(6) Uani 0.50 1 d PDU A -1
C127 C -0.2165(10) 0.4377(10) 0.0229(11) 0.133(9) Uani 0.50 1 d P A -1
Ni3 Ni 0.1035(2) 0.3964(2) 0.1589(2) 0.0840(11) Uani 0.50 1 d PD A -1
N7 N 0.0488(3) 0.3900(2) 0.0922(3) 0.068(2) Uiso 0.50 1 d PD A -1
N8 N 0.1512(3) 0.36995(19) 0.1404(3) 0.0660(18) Uiso 0.50 1 d PD A -1
N9 N 0.1566(3) 0.4071(2) 0.2231(3) 0.0799(19) Uiso 0.50 1 d PD A -1
N10 N 0.0547(3) 0.4236(2) 0.1743(3) 0.077(2) Uiso 0.50 1 d PD A -1
Ni3A Ni -0.0966(2) 0.3991(2) 0.3297(2) 0.0846(11) Uani 0.50 1 d PD A -1
C31A C -0.1987(3) 0.3702(2) 0.3203(3) 0.064(2) Uiso 0.50 1 d P A -1
C32A C -0.2191(4) 0.3422(3) 0.3420(4) 0.077(3) Uiso 0.50 1 d P A -1
H176 H -0.2542 0.3352 0.3307 0.093 Uiso 0.50 1 calc PR A -1
C33A C -0.1776(5) 0.3282(4) 0.3820(5) 0.086(4) Uiso 0.50 1 d P . -1
C34A C -0.1323(4) 0.3483(3) 0.3834(4) 0.075(3) Uiso 0.50 1 d P A -1
C35A C -0.0833(5) 0.3449(4) 0.4236(5) 0.094(4) Uiso 0.50 1 d P A -1
H177 H -0.0771 0.3259 0.4469 0.112 Uiso 0.50 1 calc PR A -1
C36A C -0.0427(4) 0.3696(3) 0.4297(4) 0.077(3) Uiso 0.50 1 d P A -1
C37A C 0.0052(6) 0.3719(5) 0.4755(6) 0.112(5) Uiso 0.50 1 d P A -1
H178 H 0.0169 0.3559 0.5032 0.134 Uiso 0.50 1 calc PR A -1
C38A C 0.0295(4) 0.4025(3) 0.4690(4) 0.083(3) Uiso 0.50 1 d P A -1
H179 H 0.0586 0.4139 0.4942 0.100 Uiso 0.50 1 calc PR A -1
C39A C 0.0034(4) 0.4148(4) 0.4171(4) 0.085(3) Uiso 0.50 1 d P A -1
C40A C 0.0196(4) 0.4394(3) 0.3911(5) 0.081(3) Uiso 0.50 1 d P A -1
C41A C -0.0015(4) 0.4397(3) 0.3411(4) 0.076(3) Uiso 0.50 1 d P A -1
C42A C 0.0235(4) 0.4528(3) 0.3118(5) 0.083(3) Uiso 0.50 1 d P A -1
H180 H 0.0541 0.4670 0.3241 0.100 Uiso 0.50 1 calc PR A -1
C43A C -0.0029(4) 0.4420(2) 0.2632(3) 0.079(3) Uiso 0.50 1 d PD A -1
C44A C -0.0511(3) 0.4232(2) 0.2637(3) 0.069(2) Uiso 0.50 1 d P A -1
C45A C -0.0928(3) 0.4118(3) 0.2205(4) 0.086(2) Uiso 0.50 1 d P A -1
H181 H -0.0893 0.4100 0.1902 0.104 Uiso 0.50 1 calc PR A -1
C46A C -0.1404(4) 0.4030(3) 0.2218(4) 0.092(2) Uiso 0.50 1 d P A -1
C47A C -0.1905(4) 0.4023(3) 0.1772(4) 0.105(3) Uiso 0.50 1 d P A -1
H182 H -0.1951 0.4043 0.1437 0.126 Uiso 0.50 1 calc PR A -1
C48A C -0.2018(3) 0.3948(3) 0.2456(3) 0.079(2) Uiso 0.50 1 d P A -1
C49A C -0.2264(4) 0.3985(3) 0.1916(4) 0.096(3) Uiso 0.50 1 d P A -1
H183 H -0.2624 0.3981 0.1709 0.116 Uiso 0.50 1 calc PR A -1
C50A C -0.2257(4) 0.3839(3) 0.2715(4) 0.091(3) Uiso 0.50 1 d P . -1
N8A N -0.0430(3) 0.3938(2) 0.3942(3) 0.082(3) Uiso 0.50 1 d PD A -1
N7A N -0.1441(3) 0.37185(19) 0.3462(3) 0.071(2) Uiso 0.50 1 d PD A -1
N10A N -0.1488(3) 0.3981(2) 0.2620(3) 0.084(2) Uiso 0.50 1 d PD A -1
N9A N -0.0478(3) 0.4220(2) 0.3102(4) 0.0727(19) Uiso 0.50 1 d PD A -1
C355 C 0.0650(3) 0.4512(4) 0.4373(4) 0.082(4) Uani 0.50 1 d PG A -1
C356 C 0.1121(4) 0.4337(3) 0.4510(5) 0.099(4) Uani 0.50 1 d PG A -1
H184 H 0.1131 0.4095 0.4406 0.119 Uiso 0.50 1 calc PR A -1
C357 C 0.1577(3) 0.4517(3) 0.4799(5) 0.103(5) Uani 0.50 1 d PG A -1
C358 C 0.1563(4) 0.4872(4) 0.4950(5) 0.104(5) Uani 0.50 1 d PG A -1
H185 H 0.1875 0.4995 0.5148 0.124 Uiso 0.50 1 calc PR A -1
C359 C 0.1092(5) 0.5046(3) 0.4813(7) 0.100(5) Uani 0.50 1 d PG A -1
C360 C 0.0636(4) 0.4866(4) 0.4525(7) 0.097(5) Uani 0.50 1 d PG A -1
H186 H 0.0314 0.4985 0.4431 0.116 Uiso 0.50 1 calc PR A -1
C361 C 0.2122(9) 0.4334(6) 0.4975(8) 0.096(5) Uani 0.50 1 d P A -1
C364 C 0.2056(5) 0.3940(6) 0.4714(6) 0.127(6) Uani 0.50 1 d P A -1
H206 H 0.1795 0.3799 0.4770 0.191 Uiso 0.50 1 calc PR A -1
H207 H 0.2387 0.3810 0.4857 0.191 Uiso 0.50 1 calc PR A -1
H208 H 0.1948 0.3971 0.4356 0.191 Uiso 0.50 1 calc PR A -1
C363 C 0.2317(9) 0.4257(7) 0.5566(7) 0.122(6) Uani 0.50 1 d P A -1
H209 H 0.2073 0.4095 0.5617 0.183 Uiso 0.50 1 calc PR A -1
H210 H 0.2337 0.4487 0.5739 0.183 Uiso 0.50 1 calc PR A -1
H211 H 0.2658 0.4144 0.5698 0.183 Uiso 0.50 1 calc PR A -1
C362 C 0.2502(11) 0.4557(9) 0.4898(12) 0.139(8) Uani 0.50 1 d P A -1
H212 H 0.2532 0.4791 0.5064 0.209 Uiso 0.50 1 calc PR A -1
H213 H 0.2391 0.4596 0.4542 0.209 Uiso 0.50 1 calc PR A -1
H214 H 0.2836 0.4434 0.5038 0.209 Uiso 0.50 1 calc PR A -1
C365 C 0.1126(9) 0.5457(7) 0.5117(8) 0.161(9) Uani 0.50 1 d PDU A -1
C367 C 0.0739(8) 0.5695(4) 0.4637(8) 0.129(5) Uani 0.50 1 d PDU A -1
H215 H 0.0894 0.5723 0.4402 0.193 Uiso 0.50 1 calc PR A -1
H216 H 0.0684 0.5934 0.4748 0.193 Uiso 0.50 1 calc PR A -1
H217 H 0.0407 0.5570 0.4473 0.193 Uiso 0.50 1 calc PR A -1
C368 C 0.1670(11) 0.5636(9) 0.5424(10) 0.186(12) Uani 0.50 1 d PDU A -1
H218 H 0.1867 0.5638 0.5223 0.279 Uiso 0.50 1 calc PR A -1
H219 H 0.1858 0.5496 0.5728 0.279 Uiso 0.50 1 calc PR A -1
H220 H 0.1623 0.5885 0.5512 0.279 Uiso 0.50 1 calc PR A -1
C366 C 0.0831(10) 0.5382(9) 0.5470(7) 0.169(8) Uani 0.50 1 d PDU A -1
H221 H 0.0490 0.5278 0.5271 0.253 Uiso 0.50 1 calc PR A -1
H222 H 0.0791 0.5610 0.5618 0.253 Uiso 0.50 1 calc PR A -1
H223 H 0.1034 0.5212 0.5735 0.253 Uiso 0.50 1 calc PR A -1
C1 C -0.11266(18) 0.05801(15) 0.2042(2) 0.1046(15) Uani 1 1 d . . .
C2 C -0.15695(19) 0.05330(19) 0.1573(2) 0.125(2) Uani 1 1 d . . .
H1 H -0.1915 0.0596 0.1504 0.150 Uiso 1 1 calc R . .
C3 C -0.14078(18) 0.03831(16) 0.12462(19) 0.1061(15) Uani 1 1 d . . .
H2 H -0.1618 0.0313 0.0913 0.127 Uiso 1 1 calc R . .
C4 C -0.08502(15) 0.03499(13) 0.15064(17) 0.0905(12) Uani 1 1 d . . .
C5 C -0.05357(16) 0.02838(13) 0.12629(17) 0.0903(12) Uani 1 1 d . . .
C6 C -0.00053(16) 0.03885(13) 0.14998(17) 0.0891(12) Uani 1 1 d . . .
C7 C 0.03151(17) 0.04502(13) 0.12487(19) 0.0942(13) Uani 1 1 d . . .
H164 H 0.0233 0.0390 0.0913 0.113 Uiso 1 1 calc R . .
C8 C 0.07647(17) 0.06120(13) 0.15786(19) 0.0954(13) Uani 1 1 d . . .
C9 C 0.07306(17) 0.06094(13) 0.20525(19) 0.0949(13) Uani 1 1 d . . .
C10 C 0.11353(18) 0.06748(15) 0.25166(19) 0.1020(14) Uani 1 1 d . . .
H3 H 0.1435 0.0792 0.2527 0.122 Uiso 1 1 calc R . .
C11 C 0.19257(16) 0.10995(13) 0.16587(16) 0.0873(12) Uani 1 1 d . . .
C12 C 0.17141(16) 0.07771(13) 0.17639(18) 0.0937(12) Uani 1 1 d . . .
H4 H 0.1900 0.0581 0.1970 0.112 Uiso 1 1 calc R . .
C13 C 0.11846(16) 0.08072(13) 0.15061(18) 0.0932(12) Uani 1 1 d . . .
C14 C 0.10809(17) 0.11344(13) 0.12131(17) 0.0896(12) Uani 1 1 d . . .
C15 C 0.06178(16) 0.12202(13) 0.08150(18) 0.0935(13) Uani 1 1 d . . .
H5 H 0.0317 0.1091 0.0778 0.112 Uiso 1 1 calc R . .
C16 C 0.05739(16) 0.14852(14) 0.04697(17) 0.0914(12) Uani 1 1 d . . .
C17 C 0.01605(19) 0.15123(15) -0.0017(2) 0.1068(15) Uani 1 1 d . . .
H6 H -0.0153 0.1380 -0.0140 0.128 Uiso 1 1 calc R . .
C18 C 0.03038(18) 0.17662(15) -0.02715(18) 0.1000(14) Uani 1 1 d . . .
H7 H 0.0114 0.1838 -0.0607 0.120 Uiso 1 1 calc R . .
C19 C 0.07978(16) 0.19014(14) 0.00697(16) 0.0887(12) Uani 1 1 d . . .
C20 C 0.10278(16) 0.22252(14) -0.00140(16) 0.0864(11) Uani 1 1 d . . .
C21 C 0.13906(16) 0.24162(14) 0.03936(15) 0.0868(12) Uani 1 1 d . A .
C22 C 0.14811(16) 0.27975(15) 0.03968(17) 0.0949(13) Uani 1 1 d . A .
H8 H 0.1374 0.2952 0.0115 0.114 Uiso 1 1 calc R . .
C23 C 0.17557(16) 0.28983(14) 0.08911(17) 0.0925(12) Uani 1 1 d D . .
C24 C 0.18946(16) 0.25611(13) 0.11753(17) 0.0904(12) Uani 1 1 d . A .
C25 C 0.22831(18) 0.25151(15) 0.16475(18) 0.1005(14) Uani 1 1 d . . .
H9 H 0.2426 0.2726 0.1841 0.121 Uiso 1 1 calc R A .
C26 C 0.24793(18) 0.21781(15) 0.18592(17) 0.0987(13) Uani 1 1 d . A .
C27 C 0.29717(19) 0.21037(16) 0.2259(2) 0.1093(16) Uani 1 1 d . . .
H10 H 0.3207 0.2281 0.2464 0.131 Uiso 1 1 calc R A .
C28 C 0.30484(17) 0.17393(16) 0.22975(19) 0.1038(15) Uani 1 1 d . A .
H11 H 0.3348 0.1615 0.2521 0.125 Uiso 1 1 calc R . .
C29 C 0.25782(17) 0.15775(14) 0.19278(16) 0.0910(12) Uani 1 1 d . . .
C30 C 0.24465(16) 0.12109(14) 0.19052(16) 0.0870(11) Uani 1 1 d . A .
C51 C -0.07742(15) 0.01355(13) 0.07484(18) 0.0901(12) Uani 1 1 d . . .
C52 C -0.08053(16) 0.03310(14) 0.03302(17) 0.0915(12) Uani 1 1 d . . .
H20 H -0.0654 0.0565 0.0378 0.110 Uiso 1 1 calc R . .
C53 C -0.10513(16) 0.01933(14) -0.01542(18) 0.0947(13) Uani 1 1 d . . .
C54 C -0.12649(18) -0.01550(14) -0.02026(19) 0.0956(13) Uani 1 1 d . . .
H21 H -0.1427 -0.0256 -0.0527 0.115 Uiso 1 1 calc R . .
C55 C -0.12538(18) -0.03577(14) 0.0188(2) 0.0985(14) Uani 1 1 d . . .
C56 C -0.10005(18) -0.02116(14) 0.0666(2) 0.0995(13) Uani 1 1 d . . .
H22 H -0.0981 -0.0351 0.0943 0.119 Uiso 1 1 calc R . .
C57 C -0.1511(2) -0.07349(17) 0.0134(2) 0.1183(17) Uani 1 1 d . . .
C58 C -0.1921(3) -0.07244(19) 0.0347(2) 0.128(2) Uani 1 1 d . . .
H38 H -0.1761 -0.0640 0.0692 0.193 Uiso 1 1 calc R . .
H39 H -0.2062 -0.0968 0.0335 0.193 Uiso 1 1 calc R . .
H40 H -0.2200 -0.0559 0.0148 0.193 Uiso 1 1 calc R . .
C59 C -0.1759(4) -0.0864(2) -0.0402(3) 0.168(4) Uani 1 1 d . . .
H41 H -0.1499 -0.0868 -0.0536 0.252 Uiso 1 1 calc R . .
H42 H -0.2038 -0.0699 -0.0600 0.252 Uiso 1 1 calc R . .
H43 H -0.1898 -0.1108 -0.0416 0.252 Uiso 1 1 calc R . .
C60 C -0.1093(4) -0.1025(2) 0.0431(4) 0.183(4) Uani 1 1 d . . .
H44 H -0.0831 -0.1034 0.0300 0.274 Uiso 1 1 calc R . .
H45 H -0.1257 -0.1263 0.0394 0.274 Uiso 1 1 calc R . .
H46 H -0.0929 -0.0958 0.0783 0.274 Uiso 1 1 calc R . .
C61 C -0.1072(2) 0.04185(15) -0.0592(2) 0.1059(15) Uani 1 1 d . . .
C62 C -0.1386(3) 0.02293(18) -0.1100(2) 0.1273(19) Uani 1 1 d . . .
H47 H -0.1391 0.0385 -0.1370 0.191 Uiso 1 1 calc R . .
H48 H -0.1739 0.0187 -0.1142 0.191 Uiso 1 1 calc R . .
H49 H -0.1223 -0.0003 -0.1109 0.191 Uiso 1 1 calc R . .
C63 C -0.1336(3) 0.07928(16) -0.0597(2) 0.1237(19) Uani 1 1 d . . .
H50 H -0.1349 0.0938 -0.0878 0.186 Uiso 1 1 calc R . .
H51 H -0.1137 0.0922 -0.0286 0.186 Uiso 1 1 calc R . .
H52 H -0.1688 0.0752 -0.0630 0.186 Uiso 1 1 calc R . .
C64 C -0.0510(2) 0.04862(17) -0.0544(2) 0.1161(17) Uani 1 1 d . . .
H53 H -0.0526 0.0634 -0.0825 0.174 Uiso 1 1 calc R . .
H54 H -0.0346 0.0253 -0.0546 0.174 Uiso 1 1 calc R . .
H55 H -0.0307 0.0614 -0.0232 0.174 Uiso 1 1 calc R . .
C65 C 0.08456(17) 0.23568(17) -0.05355(16) 0.0991(14) Uani 1 1 d . . .
C66 C 0.0999(2) 0.2157(2) -0.08518(19) 0.1207(19) Uani 1 1 d . B .
H23 H 0.1202 0.1945 -0.0725 0.145 Uiso 1 1 calc R . .
C67 C 0.0869(2) 0.2255(2) -0.1338(2) 0.131(2) Uani 1 1 d . . .
C68 C 0.0578(2) 0.2583(2) -0.1501(2) 0.132(2) Uani 1 1 d . B .
H24 H 0.0499 0.2666 -0.1828 0.158 Uiso 1 1 calc R . .
C69 C 0.04040(19) 0.27897(19) -0.12032(18) 0.1097(17) Uani 1 1 d . . .
C70 C 0.05514(17) 0.26715(16) -0.07139(17) 0.0981(14) Uani 1 1 d . B .
H25 H 0.0450 0.2808 -0.0499 0.118 Uiso 1 1 calc R . .
C71 C 0.1017(6) 0.1941(7) -0.1653(6) 0.099(5) Uani 0.513(12) 1 d P B 1
C72 C 0.1367(4) 0.1641(3) -0.1408(4) 0.113(4) Uani 0.513(12) 1 d PD B 1
H56 H 0.1684 0.1737 -0.1144 0.169 Uiso 0.513(12) 1 calc PR B 1
H57 H 0.1451 0.1511 -0.1652 0.169 Uiso 0.513(12) 1 calc PR B 1
H58 H 0.1201 0.1475 -0.1264 0.169 Uiso 0.513(12) 1 calc PR B 1
C73 C 0.0522(4) 0.1807(3) -0.2097(5) 0.115(4) Uani 0.513(12) 1 d PD B 1
H59 H 0.0307 0.2015 -0.2265 0.173 Uiso 0.513(12) 1 calc PR B 1
H60 H 0.0329 0.1646 -0.1974 0.173 Uiso 0.513(12) 1 calc PR B 1
H61 H 0.0617 0.1674 -0.2331 0.173 Uiso 0.513(12) 1 calc PR B 1
C74 C 0.1303(5) 0.2198(3) -0.1909(4) 0.107(4) Uani 0.513(12) 1 d PD B 1
H62 H 0.1074 0.2398 -0.2087 0.161 Uiso 0.513(12) 1 calc PR B 1
H63 H 0.1385 0.2054 -0.2143 0.161 Uiso 0.513(12) 1 calc PR B 1
H64 H 0.1622 0.2296 -0.1650 0.161 Uiso 0.513(12) 1 calc PR B 1
C71A C 0.1106(9) 0.2162(5) -0.1648(7) 0.120(6) Uani 0.487(12) 1 d P B 2
C72A C 0.1715(6) 0.2152(4) -0.1399(6) 0.158(7) Uani 0.487(12) 1 d PD B 2
H128 H 0.1838 0.2072 -0.1645 0.236 Uiso 0.487(12) 1 calc PR B 2
H129 H 0.1836 0.1983 -0.1119 0.236 Uiso 0.487(12) 1 calc PR B 2
H130 H 0.1850 0.2395 -0.1281 0.236 Uiso 0.487(12) 1 calc PR B 2
C73A C 0.0973(6) 0.2353(4) -0.2176(5) 0.137(5) Uani 0.487(12) 1 d PD B 2
H131 H 0.1170 0.2236 -0.2337 0.206 Uiso 0.487(12) 1 calc PR B 2
H132 H 0.1064 0.2611 -0.2124 0.206 Uiso 0.487(12) 1 calc PR B 2
H133 H 0.0603 0.2330 -0.2389 0.206 Uiso 0.487(12) 1 calc PR B 2
C74A C 0.0899(9) 0.1786(7) -0.1763(7) 0.177(14) Uani 0.487(12) 1 d PD B 2
H134 H 0.1031 0.1670 -0.1982 0.265 Uiso 0.487(12) 1 calc PR B 2
H135 H 0.0522 0.1794 -0.1929 0.265 Uiso 0.487(12) 1 calc PR B 2
H136 H 0.1009 0.1648 -0.1454 0.265 Uiso 0.487(12) 1 calc PR B 2
C75 C 0.0114(7) 0.3103(7) -0.1444(8) 0.085(5) Uani 0.50 1 d P B 1
C76 C -0.0005(5) 0.3188(3) -0.1942(4) 0.119(4) Uani 0.50 1 d PD B 1
H65 H -0.0206 0.3412 -0.2034 0.179 Uiso 0.50 1 calc PR B 1
H66 H -0.0206 0.2990 -0.2156 0.179 Uiso 0.50 1 calc PR B 1
H67 H 0.0315 0.3220 -0.1982 0.179 Uiso 0.50 1 calc PR B 1
C77 C -0.0444(4) 0.3046(3) -0.1381(5) 0.120(4) Uani 0.50 1 d PD B 1
H68 H -0.0667 0.3258 -0.1517 0.181 Uiso 0.50 1 calc PR B 1
H69 H -0.0367 0.3019 -0.1028 0.181 Uiso 0.50 1 calc PR B 1
H70 H -0.0621 0.2828 -0.1562 0.181 Uiso 0.50 1 calc PR B 1
C78 C 0.0394(4) 0.3413(3) -0.1055(3) 0.099(3) Uani 0.50 1 d PD B 1
H71 H 0.0209 0.3642 -0.1172 0.148 Uiso 0.50 1 calc PR B 1
H72 H 0.0749 0.3439 -0.1017 0.148 Uiso 0.50 1 calc PR B 1
H73 H 0.0397 0.3350 -0.0733 0.148 Uiso 0.50 1 calc PR B 1
C75A C 0.0057(11) 0.3178(8) -0.1346(9) 0.109(8) Uani 0.50 1 d P B 2
C76A C -0.0051(5) 0.3381(3) -0.0991(4) 0.123(4) Uani 0.50 1 d PD B 2
H137 H 0.0270 0.3422 -0.0693 0.184 Uiso 0.50 1 calc PR B 2
H138 H -0.0294 0.3246 -0.0901 0.184 Uiso 0.50 1 calc PR B 2
H139 H -0.0203 0.3615 -0.1135 0.184 Uiso 0.50 1 calc PR B 2
C77A C 0.0387(5) 0.3497(4) -0.1557(4) 0.132(4) Uani 0.50 1 d PD B 2
H140 H 0.0708 0.3571 -0.1278 0.199 Uiso 0.50 1 calc PR B 2
H141 H 0.0167 0.3709 -0.1694 0.199 Uiso 0.50 1 calc PR B 2
H142 H 0.0466 0.3385 -0.1815 0.199 Uiso 0.50 1 calc PR B 2
C78A C -0.0420(4) 0.3113(4) -0.1852(4) 0.116(3) Uani 0.50 1 d PD B 2
H143 H -0.0308 0.2995 -0.2085 0.175 Uiso 0.50 1 calc PR B 2
H144 H -0.0583 0.3345 -0.1990 0.175 Uiso 0.50 1 calc PR B 2
H145 H -0.0669 0.2956 -0.1798 0.175 Uiso 0.50 1 calc PR B 2
C79 C 0.2871(2) 0.09196(19) 0.2218(3) 0.089(4) Uani 0.521(6) 1 d PG A 1
C80 C 0.3240(2) 0.08598(18) 0.2038(2) 0.088(2) Uani 0.521(6) 1 d PG A 1
H26 H 0.3216 0.0982 0.1747 0.105 Uiso 0.521(6) 1 calc PR A 1
C81 C 0.3646(2) 0.0622(2) 0.2284(3) 0.096(3) Uani 0.521(6) 1 d PG A 1
C82 C 0.3682(3) 0.0444(2) 0.2710(3) 0.102(4) Uani 0.521(6) 1 d PG A 1
H27 H 0.3959 0.0281 0.2878 0.123 Uiso 0.521(6) 1 calc PR A 1
C83 C 0.3312(3) 0.0504(2) 0.2890(2) 0.111(4) Uani 0.521(6) 1 d PG A 1
C84 C 0.2907(2) 0.0742(2) 0.2644(3) 0.093(3) Uani 0.521(6) 1 d PG A 1
H28 H 0.2654 0.0782 0.2766 0.112 Uiso 0.521(6) 1 calc PR A 1
C85 C 0.4064(4) 0.0558(3) 0.2069(4) 0.115(3) Uani 0.521(6) 1 d P A 1
C86 C 0.4536(4) 0.0356(3) 0.2437(5) 0.120(4) Uani 0.521(6) 1 d P A 1
H74 H 0.4428 0.0123 0.2522 0.180 Uiso 0.521(6) 1 calc PR A 1
H75 H 0.4708 0.0501 0.2738 0.180 Uiso 0.521(6) 1 calc PR A 1
H76 H 0.4776 0.0312 0.2286 0.180 Uiso 0.521(6) 1 calc PR A 1
C87 C 0.3777(10) 0.0324(5) 0.1583(7) 0.144(8) Uani 0.521(6) 1 d P A 1
H77 H 0.3670 0.0093 0.1670 0.216 Uiso 0.521(6) 1 calc PR A 1
H78 H 0.4011 0.0279 0.1426 0.216 Uiso 0.521(6) 1 calc PR A 1
H79 H 0.3473 0.0456 0.1351 0.216 Uiso 0.521(6) 1 calc PR A 1
C88 C 0.4239(5) 0.0922(3) 0.1930(5) 0.126(4) Uani 0.521(6) 1 d P A 1
H80 H 0.3936 0.1059 0.1705 0.188 Uiso 0.521(6) 1 calc PR A 1
H81 H 0.4465 0.0874 0.1764 0.188 Uiso 0.521(6) 1 calc PR A 1
H82 H 0.4427 0.1065 0.2232 0.188 Uiso 0.521(6) 1 calc PR A 1
C89 C 0.3384(7) 0.0325(5) 0.3374(8) 0.159(7) Uiso 0.521(6) 1 d PDU A 1
C90 C 0.3907(8) 0.0454(5) 0.3841(5) 0.199(8) Uani 0.521(6) 1 d PDU A 1
H224 H 0.4202 0.0426 0.3758 0.298 Uiso 0.521(6) 1 calc PR A 1
H225 H 0.3961 0.0306 0.4132 0.298 Uiso 0.521(6) 1 calc PR A 1
H226 H 0.3875 0.0709 0.3915 0.298 Uiso 0.521(6) 1 calc PR A 1
C91 C 0.3438(8) -0.0105(4) 0.3311(6) 0.184(7) Uani 0.521(6) 1 d PDU A 1
H227 H 0.3707 -0.0150 0.3197 0.276 Uiso 0.521(6) 1 calc PR A 1
H228 H 0.3108 -0.0201 0.3068 0.276 Uiso 0.521(6) 1 calc PR A 1
H229 H 0.3530 -0.0225 0.3632 0.276 Uiso 0.521(6) 1 calc PR A 1
C92 C 0.2947(9) 0.0387(6) 0.3563(7) 0.224(9) Uani 0.521(6) 1 d PDU A 1
H230 H 0.2922 0.0646 0.3622 0.337 Uiso 0.521(6) 1 calc PR A 1
H231 H 0.3034 0.0253 0.3872 0.337 Uiso 0.521(6) 1 calc PR A 1
H232 H 0.2616 0.0301 0.3310 0.337 Uiso 0.521(6) 1 calc PR A 1
C93 C 0.2862(3) 0.0951(2) 0.2098(4) 0.093(4) Uani 0.479(6) 1 d PGU A 2
C94 C 0.2973(3) 0.0771(2) 0.1744(3) 0.095(3) Uani 0.479(6) 1 d PGU A 2
H29 H 0.2786 0.0827 0.1401 0.114 Uiso 0.479(6) 1 calc PR A 2
C95 C 0.3359(3) 0.0509(2) 0.1891(3) 0.103(3) Uani 0.479(6) 1 d PGDU A 2
C96 C 0.3633(3) 0.0427(2) 0.2392(4) 0.113(4) Uani 0.479(6) 1 d PGU A 2
H30 H 0.3896 0.0248 0.2493 0.136 Uiso 0.479(6) 1 calc PR A 2
C97 C 0.3522(4) 0.0607(3) 0.2746(3) 0.118(5) Uani 0.479(6) 1 d PGU A 2
C98 C 0.3136(4) 0.0869(3) 0.2599(3) 0.114(4) Uani 0.479(6) 1 d PGU A 2
H31 H 0.3060 0.0992 0.2841 0.137 Uiso 0.479(6) 1 calc PR A 2
C99 C 0.3518(6) 0.0315(5) 0.1524(7) 0.138(7) Uiso 0.479(6) 1 d PDU A 2
C100 C 0.3417(6) -0.0090(4) 0.1535(6) 0.140(5) Uani 0.479(6) 1 d PDU A 2
H146 H 0.3051 -0.0130 0.1452 0.210 Uiso 0.479(6) 1 calc PR A 2
H147 H 0.3627 -0.0186 0.1868 0.210 Uiso 0.479(6) 1 calc PR A 2
H148 H 0.3509 -0.0215 0.1292 0.210 Uiso 0.479(6) 1 calc PR A 2
C101 C 0.4076(6) 0.0369(6) 0.1605(10) 0.158(8) Uani 0.479(6) 1 d PDU A 2
H149 H 0.4142 0.0628 0.1584 0.236 Uiso 0.479(6) 1 calc PR A 2
H150 H 0.4137 0.0237 0.1348 0.236 Uiso 0.479(6) 1 calc PR A 2
H151 H 0.4309 0.0277 0.1933 0.236 Uiso 0.479(6) 1 calc PR A 2
C102 C 0.3174(7) 0.0428(5) 0.0973(6) 0.170(6) Uani 0.479(6) 1 d PDU A 2
H152 H 0.3237 0.0683 0.0925 0.255 Uiso 0.479(6) 1 calc PR A 2
H153 H 0.2809 0.0395 0.0901 0.255 Uiso 0.479(6) 1 calc PR A 2
H154 H 0.3260 0.0277 0.0748 0.255 Uiso 0.479(6) 1 calc PR A 2
C103 C 0.3804(5) 0.0539(3) 0.3323(5) 0.149(6) Uani 0.479(6) 1 d PDU A 2
C104 C 0.4185(6) 0.0204(4) 0.3433(6) 0.161(6) Uani 0.479(6) 1 d PDU A 2
H233 H 0.4346 0.0154 0.3790 0.241 Uiso 0.479(6) 1 calc PR A 2
H234 H 0.4453 0.0261 0.3321 0.241 Uiso 0.479(6) 1 calc PR A 2
H235 H 0.3991 -0.0009 0.3254 0.241 Uiso 0.479(6) 1 calc PR A 2
C105 C 0.4121(6) 0.0890(4) 0.3588(6) 0.172(7) Uani 0.479(6) 1 d PDU A 2
H236 H 0.4298 0.0848 0.3947 0.258 Uiso 0.479(6) 1 calc PR A 2
H237 H 0.3885 0.1096 0.3522 0.258 Uiso 0.479(6) 1 calc PR A 2
H238 H 0.4375 0.0943 0.3457 0.258 Uiso 0.479(6) 1 calc PR A 2
C106 C 0.3403(6) 0.0452(6) 0.3554(7) 0.181(9) Uani 0.479(6) 1 d PDU A 2
H239 H 0.3592 0.0397 0.3909 0.271 Uiso 0.479(6) 1 calc PR A 2
H240 H 0.3192 0.0242 0.3383 0.271 Uiso 0.479(6) 1 calc PR A 2
H241 H 0.3179 0.0662 0.3512 0.271 Uiso 0.479(6) 1 calc PR A 2
C107 C 0.28856(8) 0.38015(9) 0.24364(12) 0.1074(16) Uani 1 1 d G . .
C108 C 0.30989(10) 0.35115(8) 0.27570(13) 0.1082(15) Uani 1 1 d G A .
H32 H 0.2881 0.3332 0.2795 0.130 Uiso 1 1 calc R . .
C109 C 0.36309(11) 0.34845(8) 0.30215(11) 0.1030(14) Uani 1 1 d G A .
C110 C 0.39498(7) 0.37475(10) 0.29654(12) 0.0999(14) Uani 1 1 d G A .
H33 H 0.4313 0.3729 0.3146 0.120 Uiso 1 1 calc R . .
C111 C 0.37365(10) 0.40375(9) 0.26448(12) 0.1043(15) Uani 1 1 d G A .
C112 C 0.32044(11) 0.40645(8) 0.23803(12) 0.1060(15) Uani 1 1 d G A .
H34 H 0.3059 0.4263 0.2161 0.127 Uiso 1 1 calc R . .
C113 C 0.3879(2) 0.31706(15) 0.34033(19) 0.1065(15) Uani 1 1 d . . .
C114 C 0.4394(3) 0.3041(2) 0.3408(2) 0.157(3) Uani 1 1 d . A .
H92 H 0.4333 0.2951 0.3077 0.235 Uiso 1 1 calc R . .
H93 H 0.4537 0.2845 0.3651 0.235 Uiso 1 1 calc R . .
H94 H 0.4639 0.3243 0.3498 0.235 Uiso 1 1 calc R . .
C115 C 0.3975(2) 0.33095(16) 0.3921(2) 0.1141(17) Uani 1 1 d . A .
H95 H 0.4127 0.3115 0.4165 0.171 Uiso 1 1 calc R . .
H96 H 0.3648 0.3386 0.3921 0.171 Uiso 1 1 calc R . .
H97 H 0.4213 0.3516 0.4008 0.171 Uiso 1 1 calc R . .
C116 C 0.3508(3) 0.28418(18) 0.3297(3) 0.158(3) Uani 1 1 d . A .
H98 H 0.3437 0.2741 0.2969 0.237 Uiso 1 1 calc R . .
H99 H 0.3184 0.2921 0.3303 0.237 Uiso 1 1 calc R . .
H100 H 0.3669 0.2656 0.3552 0.237 Uiso 1 1 calc R . .
C117 C 0.4083(2) 0.43444(18) 0.2580(2) 0.1169(17) Uani 1 1 d . . .
C118 C 0.4648(2) 0.4306(3) 0.2923(2) 0.154(3) Uani 1 1 d . A .
H101 H 0.4774 0.4072 0.2865 0.230 Uiso 1 1 calc R . .
H102 H 0.4694 0.4319 0.3269 0.230 Uiso 1 1 calc R . .
H103 H 0.4842 0.4502 0.2859 0.230 Uiso 1 1 calc R . .
C119 C 0.4013(3) 0.4342(2) 0.2041(2) 0.139(2) Uani 1 1 d . A .
H104 H 0.4123 0.4107 0.1965 0.208 Uiso 1 1 calc R . .
H105 H 0.4222 0.4535 0.1993 0.208 Uiso 1 1 calc R . .
H106 H 0.3649 0.4382 0.1819 0.208 Uiso 1 1 calc R . .
C120 C 0.3906(3) 0.4711(2) 0.2685(3) 0.163(3) Uani 1 1 d . A .
H107 H 0.4121 0.4903 0.2644 0.244 Uiso 1 1 calc R . .
H108 H 0.3937 0.4714 0.3027 0.244 Uiso 1 1 calc R . .
H109 H 0.3545 0.4751 0.2453 0.244 Uiso 1 1 calc R . .
N1 N -0.06910(13) 0.04664(11) 0.19922(15) 0.0921(10) Uani 1 1 d . . .
N2 N 0.02485(13) 0.04859(10) 0.19918(14) 0.0904(10) Uani 1 1 d . . .
N3 N 0.09674(13) 0.17267(10) 0.05175(13) 0.0860(9) Uani 1 1 d . . .
N4 N 0.15441(12) 0.13163(10) 0.13261(12) 0.0822(9) Uani 1 1 d . . .
N5 N 0.22411(13) 0.18512(10) 0.16515(13) 0.0838(9) Uani 1 1 d . A .
N6 N 0.16464(13) 0.22717(10) 0.08663(13) 0.0871(9) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.04721(3) 0.2500 0.0884(3) Uani 1 2 d S . .
Ni2 Ni 0.16031(2) 0.17899(2) 0.10871(2) 0.0810(3) Uani 1 1 d . A .
Cl1 Cl 0.6857(3) 0.1696(2) 0.3823(3) 0.146(2) Uani 0.378(5) 1 d P C 1
Cl2 Cl 0.67964(18) 0.14617(11) 0.47067(17) 0.1256(18) Uani 0.378(5) 1 d P C 1
Cl3 Cl 0.7471(3) 0.2069(3) 0.4749(3) 0.183(3) Uani 0.378(5) 1 d P C 1
C369 C 0.6907(8) 0.1829(5) 0.4380(7) 0.120(5) Uani 0.378(5) 1 d PU C 1
H242 H 0.6615 0.2002 0.4311 0.144 Uiso 0.378(5) 1 calc PR C 1
Cl4 Cl 0.7607(3) 0.1774(2) 0.5005(2) 0.186(3) Uani 0.360(6) 1 d P D 2
Cl5 Cl 0.6945(3) 0.2267(2) 0.4285(3) 0.209(5) Uani 0.360(6) 1 d P D 2
Cl6 Cl 0.6946(4) 0.1522(5) 0.4109(5) 0.251(7) Uani 0.360(6) 1 d P D 2
C370 C 0.7317(7) 0.1857(5) 0.4435(8) 0.120(5) Uani 0.360(6) 1 d PU D 2
H243 H 0.7590 0.1889 0.4311 0.144 Uiso 0.360(6) 1 calc PR D 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'
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
C32 C31 N8 111.9(8) . .
C32 C31 C50 128.2(8) . .
N8 C31 C50 119.1(10) . .
C33 C32 C31 107.3(9) . .
C33 C32 H165 126.3 . .
C31 C32 H165 126.3 . .
C32 C33 C23 133.5(9) . .
C32 C33 C34 108.0(9) . .
C23 C33 C34 116.4(7) . .
C35 C34 N8 123.5(9) . .
C35 C34 C33 127.5(9) . .
N8 C34 C33 108.6(7) . .
C36 C35 C34 125.8(11) . .
C36 C35 H166 117.1 . .
C34 C35 H166 117.1 . .
C35 C36 N7 123.5(9) . .
C35 C36 C37 130.0(11) . .
N7 C36 C37 106.0(9) . .
C38 C37 C36 112.4(11) . .
C38 C37 H167 123.8 . .
C36 C37 H167 123.8 . .
C37 C38 C39 108.8(11) . .
C37 C38 H168 125.6 . .
C39 C38 H168 125.6 . .
N7 C39 C40 124.7(9) . .
N7 C39 C38 106.5(9) . .
C40 C39 C38 127.6(9) . .
C41 C40 C39 120.7(10) . .
C41 C40 C121 104.4(10) . .
C39 C40 C121 134.4(8) . .
C40 C41 N10 124.6(10) . .
C40 C41 C42 122.7(10) . .
N10 C41 C42 111.9(10) . .
C43 C42 C41 107.8(11) . .
C43 C42 H169 126.1 . .
C41 C42 H169 126.1 . .
C42 C43 C43A 129.6(9) . .
C42 C43 C44 101.8(10) . .
C43A C43 C44 128.1(8) . .
N10 C44 C45 125.6(9) . .
N10 C44 C43 114.3(9) . .
C45 C44 C43 120.0(11) . .
C46 C45 C44 119.7(10) . .
C46 C45 H170 120.2 . .
C44 C45 H170 120.2 . .
N9 C46 C45 126.0(9) . .
N9 C46 C47 111.4(8) . .
C45 C46 C47 122.5(9) . .
C48 C47 C46 106.7(10) . .
C48 C47 H171 126.6 . .
C46 C47 H171 126.6 . .
C47 C48 C49 107.5(9) . .
C47 C48 H172 126.3 . .
C49 C48 H172 126.3 . .
N9 C49 C50 124.3(8) . .
N9 C49 C48 108.8(9) . .
C50 C49 C48 124.4(8) . .
C49 C50 C31 125.2(8) . .
C49 C50 C107 112.0(7) . .
C31 C50 C107 121.9(8) . .
C126 C121 C122 120.0 . .
C126 C121 C40 118.7(7) . .
C122 C121 C40 118.2(7) . .
C121 C126 C125 120.0 . .
C121 C126 H173 120.0 . .
C125 C126 H173 120.0 . .
C124 C125 C126 120.0 . .
C124 C125 C131 124.5(9) . .
C126 C125 C131 115.2(9) . .
C125 C124 C123 120.0 . .
C125 C124 H187 120.0 . .
C123 C124 H187 120.0 . .
C124 C123 C122 120.0 . .
C124 C123 C127 120.0(13) . .
C122 C123 C127 119.8(14) . .
C123 C122 C121 120.0 . .
C123 C122 H175 120.0 . .
C121 C122 H175 120.0 . .
C131 C132 H188 109.5 . .
C131 C132 H189 109.5 . .
H188 C132 H189 109.5 . .
C131 C132 H190 109.5 . .
H188 C132 H190 109.5 . .
H189 C132 H190 109.5 . .
C127 C128 H191 109.5 . .
C127 C128 H192 109.5 . .
H191 C128 H192 109.5 . .
C127 C128 H193 109.5 . .
H191 C128 H193 109.5 . .
H192 C128 H193 109.5 . .
C127 C129 H194 109.5 . .
C127 C129 H195 109.5 . .
H194 C129 H195 109.5 . .
C127 C129 H196 109.5 . .
H194 C129 H196 109.5 . .
H195 C129 H196 109.5 . .
C131 C133 H197 109.5 . .
C131 C133 H198 109.5 . .
H197 C133 H198 109.5 . .
C131 C133 H199 109.5 . .
H197 C133 H199 109.5 . .
H198 C133 H199 109.5 . .
C131 C134 H200 109.5 . .
C131 C134 H201 109.5 . .
H200 C134 H201 109.5 . .
C131 C134 H202 109.5 . .
H200 C134 H202 109.5 . .
H201 C134 H202 109.5 . .
C127 C130 H203 109.5 . .
C127 C130 H204 109.5 . .
H203 C130 H204 109.5 . .
C127 C130 H205 109.5 . .
H203 C130 H205 109.5 . .
H204 C130 H205 109.5 . .
C134 C131 C133 108.4(14) . .
C134 C131 C132 105.8(14) . .
C133 C131 C132 103.1(12) . .
C134 C131 C125 113.9(13) . .
C133 C131 C125 112.5(12) . .
C132 C131 C125 112.4(12) . .
C130 C127 C128 106.3(18) . .
C130 C127 C129 107(2) . .
C128 C127 C129 110(3) . .
C130 C127 C123 113(3) . .
C128 C127 C123 114.7(19) . .
C129 C127 C123 105.3(15) . .
N9 Ni3 N10 90.2(4) . .
N9 Ni3 N8 91.7(4) . .
N10 Ni3 N8 177.4(5) . .
N9 Ni3 N7 174.9(6) . .
N10 Ni3 N7 87.3(4) . .
N8 Ni3 N7 90.5(4) . .
C39 N7 C36 106.4(8) . .
C39 N7 Ni3 128.4(8) . .
C36 N7 Ni3 125.3(6) . .
C34 N8 C31 103.6(7) . .
C34 N8 Ni3 125.1(6) . .
C31 N8 Ni3 129.8(7) . .
C46 N9 C49 105.6(8) . .
C46 N9 Ni3 127.0(6) . .
C49 N9 Ni3 127.4(7) . .
C44 N10 C41 103.3(9) . .
C44 N10 Ni3 125.0(6) . .
C41 N10 Ni3 131.0(8) . .
N8A Ni3A N7A 92.5(4) . .
N8A Ni3A N9A 88.4(5) . .
N7A Ni3A N9A 174.3(6) . .
N8A Ni3A N10A 172.3(6) . .
N7A Ni3A N10A 86.4(4) . .
N9A Ni3A N10A 92.0(4) . .
C50A C31A N7A 122.6(9) . .
C50A C31A C32A 123.8(8) . .
N7A C31A C32A 110.1(7) . .
C33A C32A C31A 106.7(10) . .
C33A C32A H176 126.7 . .
C31A C32A H176 126.7 . .
C32A C33A C34A 105.0(11) . .
C32A C33A C23 127.0(11) . 2
C34A C33A C23 125.5(9) . 2
N7A C34A C35A 124.7(10) . .
N7A C34A C33A 113.2(9) . .
C35A C34A C33A 121.7(11) . .
C34A C35A C36A 121.1(12) . .
C34A C35A H177 119.4 . .
C36A C35A H177 119.4 . .
N8A C36A C35A 125.1(10) . .
N8A C36A C37A 111.9(11) . .
C35A C36A C37A 123.0(14) . .
C38A C37A C36A 104.1(12) . .
C38A C37A H178 127.9 . .
C36A C37A H178 127.9 . .
C37A C38A C39A 109.7(12) . .
C37A C38A H179 125.2 . .
C39A C38A H179 125.2 . .
C40A C39A N8A 123.4(10) . .
C40A C39A C38A 129.8(12) . .
N8A C39A C38A 106.6(12) . .
C41A C40A C39A 121.1(12) . .
C41A C40A C355 144.9(11) . .
C39A C40A C355 92.6(10) . .
C40A C41A N9A 125.0(13) . .
C40A C41A C42A 124.7(12) . .
N9A C41A C42A 109.7(9) . .
C43A C42A C41A 110.2(9) . .
C43A C42A H180 124.9 . .
C41A C42A H180 124.9 . .
C42A C43A C43 132.3(8) . .
C42A C43A C44A 102.6(8) . .
C43 C43A C44A 124.5(7) . .
N9A C44A C45A 126.5(8) . .
N9A C44A C43A 110.3(7) . .
C45A C44A C43A 123.0(8) . .
C44A C45A C46A 120.0(10) . .
C44A C45A H181 120.0 . .
C46A C45A H181 120.0 . .
N10A C46A C45A 126.9(9) . .
N10A C46A C47A 109.0(9) . .
C45A C46A C47A 123.7(9) . .
C49A C47A C46A 108.2(10) . .
C49A C47A H182 125.9 . .
C46A C47A H182 125.9 . .
C50A C48A N10A 126.4(9) . .
C50A C48A C49A 123.7(9) . .
N10A C48A C49A 108.9(9) . .
C47A C49A C48A 107.3(10) . .
C47A C49A H183 126.3 . .
C48A C49A H183 126.3 . .
C48A C50A C31A 121.6(9) . .
C48A C50A C107 130.5(9) . 2
C31A C50A C107 107.8(9) . 2
C36A N8A C39A 106.4(9) . .
C36A N8A Ni3A 125.7(7) . .
C39A N8A Ni3A 127.8(9) . .
C34A N7A C31A 104.8(8) . .
C34A N7A Ni3A 126.7(6) . .
C31A N7A Ni3A 128.3(7) . .
C46A N10A C48A 106.5(8) . .
C46A N10A Ni3A 125.3(7) . .
C48A N10A Ni3A 128.0(7) . .
C44A N9A C41A 106.9(9) . .
C44A N9A Ni3A 125.5(6) . .
C41A N9A Ni3A 127.5(9) . .
C356 C355 C360 120.0 . .
C356 C355 C40A 119.4(10) . .
C360 C355 C40A 115.8(10) . .
C357 C356 C355 120.0 . .
C357 C356 H184 120.0 . .
C355 C356 H184 120.0 . .
C358 C357 C356 120.0 . .
C358 C357 C361 117.3(11) . .
C356 C357 C361 122.6(11) . .
C357 C358 C359 120.0 . .
C357 C358 H185 120.0 . .
C359 C358 H185 120.0 . .
C360 C359 C358 120.0 . .
C360 C359 C365 124.4(10) . .
C358 C359 C365 114.6(11) . .
C359 C360 C355 120.0 . .
C359 C360 H186 120.0 . .
C355 C360 H186 120.0 . .
C362 C361 C357 113.9(19) . .
C362 C361 C364 112(2) . .
C357 C361 C364 109.3(15) . .
C362 C361 C363 109.2(19) . .
C357 C361 C363 105.8(14) . .
C364 C361 C363 106.2(18) . .
C361 C364 H206 109.5 . .
C361 C364 H207 109.5 . .
H206 C364 H207 109.5 . .
C361 C364 H208 109.5 . .
H206 C364 H208 109.5 . .
H207 C364 H208 109.5 . .
C361 C363 H209 109.5 . .
C361 C363 H210 109.5 . .
H209 C363 H210 109.5 . .
C361 C363 H211 109.5 . .
H209 C363 H211 109.5 . .
H210 C363 H211 109.5 . .
C361 C362 H212 109.5 . .
C361 C362 H213 109.5 . .
H212 C362 H213 109.5 . .
C361 C362 H214 109.5 . .
H212 C362 H214 109.5 . .
H213 C362 H214 109.5 . .
C368 C365 C366 110.7(17) . .
C368 C365 C367 114.6(16) . .
C366 C365 C367 108.0(15) . .
C368 C365 C359 119(2) . .
C366 C365 C359 104.8(17) . .
C367 C365 C359 98.4(15) . .
C365 C367 H215 109.5 . .
C365 C367 H216 109.5 . .
H215 C367 H216 109.5 . .
C365 C367 H217 109.5 . .
H215 C367 H217 109.5 . .
H216 C367 H217 109.5 . .
C365 C368 H218 109.5 . .
C365 C368 H219 109.5 . .
H218 C368 H219 109.5 . .
C365 C368 H220 109.5 . .
H218 C368 H220 109.5 . .
H219 C368 H220 109.5 . .
C365 C366 H221 109.5 . .
C365 C366 H222 109.5 . .
H221 C366 H222 109.5 . .
C365 C366 H223 109.5 . .
H221 C366 H223 109.5 . .
H222 C366 H223 109.5 . .
C10 C1 N1 124.3(4) 2 .
C10 C1 C2 126.2(5) 2 .
N1 C1 C2 108.9(5) . .
C3 C2 C1 108.2(4) . .
C3 C2 H1 125.9 . .
C1 C2 H1 125.9 . .
C2 C3 C4 106.6(4) . .
C2 C3 H2 126.7 . .
C4 C3 H2 126.7 . .
N1 C4 C5 126.5(4) . .
N1 C4 C3 109.2(4) . .
C5 C4 C3 122.9(4) . .
C4 C5 C6 118.8(4) . .
C4 C5 C51 118.7(4) . .
C6 C5 C51 122.2(4) . .
N2 C6 C7 110.3(4) . .
N2 C6 C5 124.4(5) . .
C7 C6 C5 124.8(4) . .
C8 C7 C6 108.1(5) . .
C8 C7 H164 125.9 . .
C6 C7 H164 125.9 . .
C7 C8 C9 105.0(4) . .
C7 C8 C13 132.2(5) . .
C9 C8 C13 122.2(4) . .
N2 C9 C10 123.2(5) . .
N2 C9 C8 110.4(4) . .
C10 C9 C8 126.0(4) . .
C1 C10 C9 123.9(5) 2 .
C1 C10 H3 118.0 2 .
C9 C10 H3 118.0 . .
N4 C11 C30 123.0(4) . .
N4 C11 C12 111.1(4) . .
C30 C11 C12 125.5(4) . .
C13 C12 C11 106.2(4) . .
C13 C12 H4 126.9 . .
C11 C12 H4 126.9 . .
C12 C13 C14 107.3(4) . .
C12 C13 C8 129.9(5) . .
C14 C13 C8 121.2(4) . .
C15 C14 N4 124.2(4) . .
C15 C14 C13 125.6(4) . .
N4 C14 C13 109.0(4) . .
C16 C15 C14 123.1(4) . .
C16 C15 H5 118.4 . .
C14 C15 H5 118.4 . .
C15 C16 N3 124.1(4) . .
C15 C16 C17 125.0(4) . .
N3 C16 C17 110.1(4) . .
C18 C17 C16 107.0(4) . .
C18 C17 H6 126.5 . .
C16 C17 H6 126.5 . .
C17 C18 C19 106.5(4) . .
C17 C18 H7 126.8 . .
C19 C18 H7 126.8 . .
N3 C19 C18 111.1(4) . .
N3 C19 C20 124.1(4) . .
C18 C19 C20 123.6(4) . .
C21 C20 C19 119.6(4) . .
C21 C20 C65 122.5(5) . .
C19 C20 C65 117.8(4) . .
N6 C21 C20 124.1(5) . .
N6 C21 C22 110.8(4) . .
C20 C21 C22 124.4(4) . .
C23 C22 C21 106.8(4) . .
C23 C22 H8 126.6 . .
C21 C22 H8 126.6 . .
C33 C23 C22 129.6(6) . .
C33 C23 C24 123.8(6) . .
C22 C23 C24 106.0(4) . .
C33 C23 C33A 9.9(7) . 2
C22 C23 C33A 131.4(6) . 2
C24 C23 C33A 119.4(6) . 2
C25 C24 N6 122.8(4) . .
C25 C24 C23 126.6(4) . .
N6 C24 C23 109.6(4) . .
C24 C25 C26 124.2(5) . .
C24 C25 H9 117.9 . .
C26 C25 H9 117.9 . .
N5 C26 C25 122.9(4) . .
N5 C26 C27 109.0(4) . .
C25 C26 C27 127.5(5) . .
C28 C27 C26 109.0(4) . .
C28 C27 H10 125.5 . .
C26 C27 H10 125.5 . .
C27 C28 C29 106.1(4) . .
C27 C28 H11 126.9 . .
C29 C28 H11 126.9 . .
N5 C29 C30 124.5(4) . .
N5 C29 C28 109.5(4) . .
C30 C29 C28 125.2(4) . .
C29 C30 C11 120.6(4) . .
C29 C30 C93 117.7(5) . .
C11 C30 C93 121.4(5) . .
C29 C30 C79 120.1(4) . .
C11 C30 C79 118.8(5) . .
C93 C30 C79 12.6(5) . .
C52 C51 C56 117.4(4) . .
C52 C51 C5 123.2(4) . .
C56 C51 C5 119.3(5) . .
C53 C52 C51 122.5(5) . .
C53 C52 H20 118.8 . .
C51 C52 H20 118.8 . .
C52 C53 C54 116.4(5) . .
C52 C53 C61 120.0(5) . .
C54 C53 C61 123.7(4) . .
C55 C54 C53 124.1(4) . .
C55 C54 H21 118.0 . .
C53 C54 H21 118.0 . .
C54 C55 C56 117.7(5) . .
C54 C55 C57 124.3(5) . .
C56 C55 C57 117.9(5) . .
C55 C56 C51 121.9(5) . .
C55 C56 H22 119.1 . .
C51 C56 H22 119.1 . .
C59 C57 C55 112.2(5) . .
C59 C57 C58 109.8(5) . .
C55 C57 C58 110.1(5) . .
C59 C57 C60 106.3(7) . .
C55 C57 C60 109.8(5) . .
C58 C57 C60 108.6(6) . .
C57 C58 H38 109.5 . .
C57 C58 H39 109.5 . .
H38 C58 H39 109.5 . .
C57 C58 H40 109.5 . .
H38 C58 H40 109.5 . .
H39 C58 H40 109.5 . .
C57 C59 H41 109.5 . .
C57 C59 H42 109.5 . .
H41 C59 H42 109.5 . .
C57 C59 H43 109.5 . .
H41 C59 H43 109.5 . .
H42 C59 H43 109.5 . .
C57 C60 H44 109.5 . .
C57 C60 H45 109.5 . .
H44 C60 H45 109.5 . .
C57 C60 H46 109.5 . .
H44 C60 H46 109.5 . .
H45 C60 H46 109.5 . .
C53 C61 C62 112.4(5) . .
C53 C61 C63 109.4(5) . .
C62 C61 C63 107.9(5) . .
C53 C61 C64 110.0(4) . .
C62 C61 C64 107.7(5) . .
C63 C61 C64 109.3(5) . .
C61 C62 H47 109.5 . .
C61 C62 H48 109.5 . .
H47 C62 H48 109.5 . .
C61 C62 H49 109.5 . .
H47 C62 H49 109.5 . .
H48 C62 H49 109.5 . .
C61 C63 H50 109.5 . .
C61 C63 H51 109.5 . .
H50 C63 H51 109.5 . .
C61 C63 H52 109.5 . .
H50 C63 H52 109.5 . .
H51 C63 H52 109.5 . .
C61 C64 H53 109.5 . .
C61 C64 H54 109.5 . .
H53 C64 H54 109.5 . .
C61 C64 H55 109.5 . .
H53 C64 H55 109.5 . .
H54 C64 H55 109.5 . .
C70 C65 C66 119.5(5) . .
C70 C65 C20 123.5(4) . .
C66 C65 C20 117.0(5) . .
C67 C66 C65 122.7(6) . .
C67 C66 H23 118.7 . .
C65 C66 H23 118.7 . .
C66 C67 C71A 129.4(9) . .
C66 C67 C68 116.0(6) . .
C71A C67 C68 110.9(9) . .
C66 C67 C71 112.9(10) . .
C71A C67 C71 31.0(8) . .
C68 C67 C71 130.6(9) . .
C69 C68 C67 123.7(5) . .
C69 C68 H24 118.2 . .
C67 C68 H24 118.2 . .
C70 C69 C68 116.8(6) . .
C70 C69 C75 128.9(9) . .
C68 C69 C75 114.2(9) . .
C70 C69 C75A 114.2(8) . .
C68 C69 C75A 128.9(8) . .
C75 C69 C75A 14.7(12) . .
C69 C70 C65 121.3(5) . .
C69 C70 H25 119.4 . .
C65 C70 H25 119.4 . .
C72 C71 C73 111.5(15) . .
C72 C71 C74 107.2(11) . .
C73 C71 C74 104.4(12) . .
C72 C71 C67 122.2(12) . .
C73 C71 C67 110.1(10) . .
C74 C71 C67 99.0(15) . .
C71 C72 H56 109.5 . .
C71 C72 H57 109.5 . .
H56 C72 H57 109.5 . .
C71 C72 H58 109.5 . .
H56 C72 H58 109.5 . .
H57 C72 H58 109.5 . .
C71 C73 H59 109.5 . .
C71 C73 H60 109.5 . .
H59 C73 H60 109.5 . .
C71 C73 H61 109.5 . .
H59 C73 H61 109.5 . .
H60 C73 H61 109.5 . .
C71 C74 H62 109.5 . .
C71 C74 H63 109.5 . .
H62 C74 H63 109.5 . .
C71 C74 H64 109.5 . .
H62 C74 H64 109.5 . .
H63 C74 H64 109.5 . .
C67 C71A C74A 97(2) . .
C67 C71A C72A 116.5(15) . .
C74A C71A C72A 109.7(16) . .
C67 C71A C73A 123.7(14) . .
C74A C71A C73A 106.1(15) . .
C72A C71A C73A 102.8(16) . .
C71A C72A H128 109.5 . .
C71A C72A H129 109.5 . .
H128 C72A H129 109.5 . .
C71A C72A H130 109.5 . .
H128 C72A H130 109.5 . .
H129 C72A H130 109.5 . .
C71A C73A H131 109.5 . .
C71A C73A H132 109.5 . .
H131 C73A H132 109.5 . .
C71A C73A H133 109.5 . .
H131 C73A H133 109.5 . .
H132 C73A H133 109.5 . .
C71A C74A H134 109.5 . .
C71A C74A H135 109.5 . .
H134 C74A H135 109.5 . .
C71A C74A H136 109.5 . .
H134 C74A H136 109.5 . .
H135 C74A H136 109.5 . .
C76 C75 C69 122.4(14) . .
C76 C75 C78 115.6(17) . .
C69 C75 C78 102.3(13) . .
C76 C75 C77 108.9(14) . .
C69 C75 C77 102.6(15) . .
C78 C75 C77 102.6(11) . .
C75 C76 H65 109.5 . .
C75 C76 H66 109.5 . .
H65 C76 H66 109.5 . .
C75 C76 H67 109.5 . .
H65 C76 H67 109.5 . .
H66 C76 H67 109.5 . .
C75 C77 H68 109.5 . .
C75 C77 H69 109.5 . .
H68 C77 H69 109.5 . .
C75 C77 H70 109.5 . .
H68 C77 H70 109.5 . .
H69 C77 H70 109.5 . .
C75 C78 H71 109.5 . .
C75 C78 H72 109.5 . .
H71 C78 H72 109.5 . .
C75 C78 H73 109.5 . .
H71 C78 H73 109.5 . .
H72 C78 H73 109.5 . .
C76A C75A C78A 114.6(17) . .
C76A C75A C69 123.1(18) . .
C78A C75A C69 106.8(15) . .
C76A C75A C77A 103.2(18) . .
C78A C75A C77A 98.1(15) . .
C69 C75A C77A 107.8(14) . .
C75A C76A H137 109.5 . .
C75A C76A H138 109.5 . .
H137 C76A H138 109.5 . .
C75A C76A H139 109.5 . .
H137 C76A H139 109.5 . .
H138 C76A H139 109.5 . .
C75A C77A H140 109.5 . .
C75A C77A H141 109.5 . .
H140 C77A H141 109.5 . .
C75A C77A H142 109.5 . .
H140 C77A H142 109.5 . .
H141 C77A H142 109.5 . .
C75A C78A H143 109.5 . .
C75A C78A H144 109.5 . .
H143 C78A H144 109.5 . .
C75A C78A H145 109.5 . .
H143 C78A H145 109.5 . .
H144 C78A H145 109.5 . .
C80 C79 C84 120.0 . .
C80 C79 C30 113.6(4) . .
C84 C79 C30 126.4(4) . .
C81 C80 C79 120.0 . .
C81 C80 H26 120.0 . .
C79 C80 H26 120.0 . .
C80 C81 C82 120.0 . .
C80 C81 C85 118.9(6) . .
C82 C81 C85 121.1(6) . .
C83 C82 C81 120.0 . .
C83 C82 H27 120.0 . .
C81 C82 H27 120.0 . .
C82 C83 C84 120.0 . .
C82 C83 C89 118.5(8) . .
C84 C83 C89 121.4(8) . .
C83 C84 C79 120.0 . .
C83 C84 H28 120.0 . .
C79 C84 H28 120.0 . .
C86 C85 C88 109.1(10) . .
C86 C85 C87 110.2(11) . .
C88 C85 C87 109.3(11) . .
C86 C85 C81 111.9(9) . .
C88 C85 C81 111.2(8) . .
C87 C85 C81 105.0(11) . .
C85 C86 H74 109.5 . .
C85 C86 H75 109.5 . .
H74 C86 H75 109.5 . .
C85 C86 H76 109.5 . .
H74 C86 H76 109.5 . .
H75 C86 H76 109.5 . .
C85 C87 H77 109.5 . .
C85 C87 H78 109.5 . .
H77 C87 H78 109.5 . .
C85 C87 H79 109.5 . .
H77 C87 H79 109.5 . .
H78 C87 H79 109.5 . .
C85 C88 H80 109.5 . .
C85 C88 H81 109.5 . .
H80 C88 H81 109.5 . .
C85 C88 H82 109.5 . .
H80 C88 H82 109.5 . .
H81 C88 H82 109.5 . .
C83 C89 C92 117.5(15) . .
C83 C89 C91 107.5(12) . .
C92 C89 C91 108.0(14) . .
C83 C89 C90 113.0(14) . .
C92 C89 C90 103.5(14) . .
C91 C89 C90 106.8(14) . .
C89 C90 H224 109.5 . .
C89 C90 H225 109.5 . .
H224 C90 H225 109.5 . .
C89 C90 H226 109.5 . .
H224 C90 H226 109.5 . .
H225 C90 H226 109.5 . .
C89 C91 H227 109.5 . .
C89 C91 H228 109.5 . .
H227 C91 H228 109.5 . .
C89 C91 H229 109.5 . .
H227 C91 H229 109.5 . .
H228 C91 H229 109.5 . .
C89 C92 H230 109.5 . .
C89 C92 H231 109.5 . .
H230 C92 H231 109.5 . .
C89 C92 H232 109.5 . .
H230 C92 H232 109.5 . .
H231 C92 H232 109.5 . .
C94 C93 C98 120.0 . .
C94 C93 C30 115.6(6) . .
C98 C93 C30 124.4(6) . .
C93 C94 C95 120.0 . .
C93 C94 H29 120.0 . .
C95 C94 H29 120.0 . .
C96 C95 C94 120.0 . .
C96 C95 C99 117.3(8) . .
C94 C95 C99 122.7(8) . .
C95 C96 C97 120.0 . .
C95 C96 H30 120.0 . .
C97 C96 H30 120.0 . .
C98 C97 C96 120.0 . .
C98 C97 C103 115.1(8) . .
C96 C97 C103 124.9(8) . .
C97 C98 C93 120.0 . .
C97 C98 H31 120.0 . .
C93 C98 H31 120.0 . .
C101 C99 C95 116.0(18) . .
C101 C99 C100 108.6(14) . .
C95 C99 C100 109.2(12) . .
C101 C99 C102 106.3(14) . .
C95 C99 C102 112.0(13) . .
C100 C99 C102 104.0(13) . .
C99 C100 H146 109.5 . .
C99 C100 H147 109.5 . .
H146 C100 H147 109.5 . .
C99 C100 H148 109.5 . .
H146 C100 H148 109.5 . .
H147 C100 H148 109.5 . .
C99 C101 H149 109.5 . .
C99 C101 H150 109.5 . .
H149 C101 H150 109.5 . .
C99 C101 H151 109.5 . .
H149 C101 H151 109.5 . .
H150 C101 H151 109.5 . .
C99 C102 H152 109.5 . .
C99 C102 H153 109.5 . .
H152 C102 H153 109.5 . .
C99 C102 H154 109.5 . .
H152 C102 H154 109.5 . .
H153 C102 H154 109.5 . .
C97 C103 C105 109.3(10) . .
C97 C103 C104 109.7(11) . .
C105 C103 C104 109.5(10) . .
C97 C103 C106 111.7(11) . .
C105 C103 C106 108.5(12) . .
C104 C103 C106 108.1(10) . .
C103 C104 H233 109.5 . .
C103 C104 H234 109.5 . .
H233 C104 H234 109.5 . .
C103 C104 H235 109.5 . .
H233 C104 H235 109.5 . .
H234 C104 H235 109.5 . .
C103 C105 H236 109.5 . .
C103 C105 H237 109.5 . .
H236 C105 H237 109.5 . .
C103 C105 H238 109.5 . .
H236 C105 H238 109.5 . .
H237 C105 H238 109.5 . .
C103 C106 H239 109.5 . .
C103 C106 H240 109.5 . .
H239 C106 H240 109.5 . .
C103 C106 H241 109.5 . .
H239 C106 H241 109.5 . .
H240 C106 H241 109.5 . .
C108 C107 C112 120.0 . .
C108 C107 C50 124.5(4) . .
C112 C107 C50 115.5(4) . .
C108 C107 C50A 111.1(4) . 2
C112 C107 C50A 126.7(4) . 2
C50 C107 C50A 20.0(4) . 2
C107 C108 C109 120.0 . .
C107 C108 H32 120.0 . .
C109 C108 H32 120.0 . .
C110 C109 C108 120.0 . .
C110 C109 C113 119.0(3) . .
C108 C109 C113 121.0(3) . .
C111 C110 C109 120.0 . .
C111 C110 H33 120.0 . .
C109 C110 H33 120.0 . .
C110 C111 C112 120.0 . .
C110 C111 C117 121.5(3) . .
C112 C111 C117 118.5(3) . .
C111 C112 C107 120.0 . .
C111 C112 H34 120.0 . .
C107 C112 H34 120.0 . .
C115 C113 C114 109.3(4) . .
C115 C113 C116 106.3(6) . .
C114 C113 C116 109.1(6) . .
C115 C113 C109 108.2(4) . .
C114 C113 C109 112.0(5) . .
C116 C113 C109 111.7(4) . .
C113 C114 H92 109.5 . .
C113 C114 H93 109.5 . .
H92 C114 H93 109.5 . .
C113 C114 H94 109.5 . .
H92 C114 H94 109.5 . .
H93 C114 H94 109.5 . .
C113 C115 H95 109.5 . .
C113 C115 H96 109.5 . .
H95 C115 H96 109.5 . .
C113 C115 H97 109.5 . .
H95 C115 H97 109.5 . .
H96 C115 H97 109.5 . .
C113 C116 H98 109.5 . .
C113 C116 H99 109.5 . .
H98 C116 H99 109.5 . .
C113 C116 H100 109.5 . .
H98 C116 H100 109.5 . .
H99 C116 H100 109.5 . .
C118 C117 C120 107.4(6) . .
C118 C117 C119 109.6(6) . .
C120 C117 C119 108.3(6) . .
C118 C117 C111 113.6(6) . .
C120 C117 C111 109.4(5) . .
C119 C117 C111 108.4(4) . .
C117 C118 H101 109.5 . .
C117 C118 H102 109.5 . .
H101 C118 H102 109.5 . .
C117 C118 H103 109.5 . .
H101 C118 H103 109.5 . .
H102 C118 H103 109.5 . .
C117 C119 H104 109.5 . .
C117 C119 H105 109.5 . .
H104 C119 H105 109.5 . .
C117 C119 H106 109.5 . .
H104 C119 H106 109.5 . .
H105 C119 H106 109.5 . .
C117 C120 H107 109.5 . .
C117 C120 H108 109.5 . .
H107 C120 H108 109.5 . .
C117 C120 H109 109.5 . .
H107 C120 H109 109.5 . .
H108 C120 H109 109.5 . .
C1 N1 C4 107.0(4) . .
C1 N1 Ni1 126.2(3) . .
C4 N1 Ni1 126.8(3) . .
C6 N2 C9 105.7(4) . .
C6 N2 Ni1 128.5(3) . .
C9 N2 Ni1 125.7(3) . .
C19 N3 C16 105.3(3) . .
C19 N3 Ni2 128.2(3) . .
C16 N3 Ni2 126.5(3) . .
C11 N4 C14 106.1(4) . .
C11 N4 Ni2 128.8(3) . .
C14 N4 Ni2 125.0(3) . .
C26 N5 C29 106.2(4) . .
C26 N5 Ni2 126.9(3) . .
C29 N5 Ni2 126.8(3) . .
C21 N6 C24 106.0(4) . .
C21 N6 Ni2 128.4(3) . .
C24 N6 Ni2 125.1(3) . .
N1 Ni1 N1 178.8(2) 2 .
N1 Ni1 N2 90.93(17) 2 .
N1 Ni1 N2 89.10(17) . .
N1 Ni1 N2 89.10(17) 2 2
N1 Ni1 N2 90.93(17) . 2
N2 Ni1 N2 177.0(2) . 2
N5 Ni2 N3 179.40(17) . .
N5 Ni2 N6 90.81(15) . .
N3 Ni2 N6 89.18(16) . .
N5 Ni2 N4 89.11(15) . .
N3 Ni2 N4 90.93(15) . .
N6 Ni2 N4 177.34(16) . .
Cl1 C369 Cl3 115.8(12) . .
Cl1 C369 Cl2 110.9(10) . .
Cl3 C369 Cl2 111.9(10) . .
Cl1 C369 H242 105.8 . .
Cl3 C369 H242 105.8 . .
Cl2 C369 H242 105.8 . .
Cl4 C370 Cl6 113.6(14) . .
Cl4 C370 Cl5 114.8(14) . .
Cl6 C370 Cl5 108.6(12) . .
Cl4 C370 H243 106.4 . .
Cl6 C370 H243 106.4 . .
Cl5 C370 H243 106.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C31 C32 1.377(17) .
C31 N8 1.424(11) .
C31 C50 1.459(13) .
C32 C33 1.341(13) .
C32 H165 0.9500 .
C33 C23 1.355(10) .
C33 C34 1.458(14) .
C34 C35 1.377(12) .
C34 N8 1.388(12) .
C35 C36 1.364(16) .
C35 H166 0.9500 .
C36 N7 1.418(14) .
C36 C37 1.424(14) .
C37 C38 1.23(2) .
C37 H167 0.9500 .
C38 C39 1.476(14) .
C38 H168 0.9500 .
C39 N7 1.388(11) .
C39 C40 1.411(17) .
C40 C41 1.366(16) .
C40 C121 1.717(14) .
C41 N10 1.375(12) .
C41 C42 1.437(17) .
C42 C43 1.401(13) .
C42 H169 0.9500 .
C43 C43A 1.414(14) .
C43 C44 1.467(14) .
C44 N10 1.365(15) .
C44 C45 1.418(15) .
C45 C46 1.389(15) .
C45 H170 0.9500 .
C46 N9 1.365(13) .
C46 C47 1.493(14) .
C47 C48 1.306(15) .
C47 H171 0.9500 .
C48 C49 1.521(13) .
C48 H172 0.9500 .
C49 N9 1.390(12) .
C49 C50 1.398(14) .
C50 C107 1.471(8) .
C121 C126 1.3900 .
C121 C122 1.3900 .
C126 C125 1.3900 .
C126 H173 0.9500 .
C125 C124 1.3900 .
C125 C131 1.502(19) .
C124 C123 1.3900 .
C124 H187 0.9500 .
C123 C122 1.3900 .
C123 C127 1.58(3) .
C122 H175 0.9500 .
C132 C131 1.50(2) .
C132 H188 0.9800 .
C132 H189 0.9800 .
C132 H190 0.9800 .
C128 C127 1.50(4) .
C128 H191 0.9800 .
C128 H192 0.9800 .
C128 H193 0.9800 .
C129 C127 1.57(3) .
C129 H194 0.9800 .
C129 H195 0.9800 .
C129 H196 0.9800 .
C133 C131 1.486(17) .
C133 H197 0.9800 .
C133 H198 0.9800 .
C133 H199 0.9800 .
C134 C131 1.46(2) .
C134 H200 0.9800 .
C134 H201 0.9800 .
C134 H202 0.9800 .
C130 C127 1.49(4) .
C130 H203 0.9800 .
C130 H204 0.9800 .
C130 H205 0.9800 .
Ni3 N9 1.910(9) .
Ni3 N10 1.929(9) .
Ni3 N8 1.936(9) .
Ni3 N7 1.950(9) .
Ni3A N8A 1.890(10) .
Ni3A N7A 1.917(9) .
Ni3A N9A 1.922(9) .
Ni3A N10A 1.931(9) .
C31A C50A 1.414(14) .
C31A N7A 1.420(10) .
C31A C32A 1.466(16) .
C32A C33A 1.377(16) .
C32A H176 0.9500 .
C33A C34A 1.479(17) .
C33A C23 1.642(14) 2
C34A N7A 1.332(14) .
C34A C35A 1.411(15) .
C35A C36A 1.426(18) .
C35A H177 0.9500 .
C36A N8A 1.378(16) .
C36A C37A 1.468(19) .
C37A C38A 1.38(2) .
C37A H178 0.9500 .
C38A C39A 1.472(16) .
C38A H179 0.9500 .
C39A C40A 1.395(18) .
C39A N8A 1.435(15) .
C40A C41A 1.346(16) .
C40A C355 1.500(15) .
C41A N9A 1.411(12) .
C41A C42A 1.426(18) .
C42A C43A 1.374(15) .
C42A H180 0.9500 .
C43A C44A 1.548(12) .
C44A N9A 1.344(14) .
C44A C45A 1.395(12) .
C45A C46A 1.419(14) .
C45A H181 0.9500 .
C46A N10A 1.326(14) .
C46A C47A 1.485(14) .
C47A C49A 1.277(15) .
C47A H182 0.9500 .
C48A C50A 1.293(17) .
C48A N10A 1.389(12) .
C48A C49A 1.459(14) .
C49A H183 0.9500 .
C50A C107 1.665(12) 2
C355 C356 1.3900 .
C355 C360 1.3900 .
C356 C357 1.3900 .
C356 H184 0.9500 .
C357 C358 1.3900 .
C357 C361 1.57(2) .
C358 C359 1.3900 .
C358 H185 0.9500 .
C359 C360 1.3900 .
C359 C365 1.75(3) .
C360 H186 0.9500 .
C361 C362 1.46(3) .
C361 C364 1.62(3) .
C361 C363 1.62(2) .
C364 H206 0.9800 .
C364 H207 0.9800 .
C364 H208 0.9800 .
C363 H209 0.9800 .
C363 H210 0.9800 .
C363 H211 0.9800 .
C362 H212 0.9800 .
C362 H213 0.9800 .
C362 H214 0.9800 .
C365 C368 1.58(2) .
C365 C366 1.63(2) .
C365 C367 1.64(2) .
C367 H215 0.9800 .
C367 H216 0.9800 .
C367 H217 0.9800 .
C368 H218 0.9800 .
C368 H219 0.9800 .
C368 H220 0.9800 .
C366 H221 0.9800 .
C366 H222 0.9800 .
C366 H223 0.9800 .
C1 C10 1.369(8) 2
C1 N1 1.381(7) .
C1 C2 1.442(7) .
C2 C3 1.357(8) .
C2 H1 0.9500 .
C3 C4 1.454(6) .
C3 H2 0.9500 .
C4 N1 1.385(6) .
C4 C5 1.395(7) .
C5 C6 1.429(6) .
C5 C51 1.489(7) .
C6 N2 1.376(6) .
C6 C7 1.425(7) .
C7 C8 1.380(6) .
C7 H164 0.9500 .
C8 C9 1.452(8) .
C8 C13 1.493(7) .
C9 N2 1.391(6) .
C9 C10 1.395(7) .
C10 C1 1.369(8) 2
C10 H3 0.9500 .
C11 N4 1.376(6) .
C11 C30 1.415(6) .
C11 C12 1.429(7) .
C12 C13 1.383(6) .
C12 H4 0.9500 .
C13 C14 1.444(7) .
C14 C15 1.388(6) .
C14 N4 1.394(6) .
C15 C16 1.384(7) .
C15 H5 0.9500 .
C16 N3 1.396(6) .
C16 C17 1.431(7) .
C17 C18 1.372(8) .
C17 H6 0.9500 .
C18 C19 1.435(6) .
C18 H7 0.9500 .
C19 N3 1.369(6) .
C19 C20 1.436(7) .
C20 C21 1.405(6) .
C20 C65 1.491(7) .
C21 N6 1.386(6) .
C21 C22 1.430(7) .
C22 C23 1.390(7) .
C22 H8 0.9500 .
C23 C24 1.461(7) .
C23 C33A 1.642(14) 2
C24 C25 1.382(6) .
C24 N6 1.391(6) .
C25 C26 1.399(7) .
C25 H9 0.9500 .
C26 N5 1.394(6) .
C26 C27 1.433(7) .
C27 C28 1.360(8) .
C27 H10 0.9500 .
C28 C29 1.456(7) .
C28 H11 0.9500 .
C29 N5 1.397(6) .
C29 C30 1.398(7) .
C30 C93 1.445(8) .
C30 C79 1.593(6) .
C51 C52 1.407(7) .
C51 C56 1.409(7) .
C52 C53 1.402(7) .
C52 H20 0.9500 .
C53 C54 1.404(7) .
C53 C61 1.523(8) .
C54 C55 1.369(7) .
C54 H21 0.9500 .
C55 C56 1.400(7) .
C55 C57 1.551(8) .
C56 H22 0.9500 .
C57 C59 1.521(9) .
C57 C58 1.553(9) .
C57 C60 1.567(11) .
C58 H38 0.9800 .
C58 H39 0.9800 .
C58 H40 0.9800 .
C59 H41 0.9800 .
C59 H42 0.9800 .
C59 H43 0.9800 .
C60 H44 0.9800 .
C60 H45 0.9800 .
C60 H46 0.9800 .
C61 C62 1.556(7) .
C61 C63 1.572(8) .
C61 C64 1.576(8) .
C62 H47 0.9800 .
C62 H48 0.9800 .
C62 H49 0.9800 .
C63 H50 0.9800 .
C63 H51 0.9800 .
C63 H52 0.9800 .
C64 H53 0.9800 .
C64 H54 0.9800 .
C64 H55 0.9800 .
C65 C70 1.400(8) .
C65 C66 1.405(8) .
C66 C67 1.378(8) .
C66 H23 0.9500 .
C67 C71A 1.40(2) .
C67 C68 1.431(10) .
C67 C71 1.653(18) .
C68 C69 1.411(9) .
C68 H24 0.9500 .
C69 C70 1.401(7) .
C69 C75 1.43(3) .
C69 C75A 1.69(3) .
C70 H25 0.9500 .
C71 C72 1.46(3) .
C71 C73 1.550(17) .
C71 C74 1.64(2) .
C72 H56 0.9800 .
C72 H57 0.9800 .
C72 H58 0.9800 .
C73 H59 0.9800 .
C73 H60 0.9800 .
C73 H61 0.9800 .
C74 H62 0.9800 .
C74 H63 0.9800 .
C74 H64 0.9800 .
C71A C74A 1.49(3) .
C71A C72A 1.58(3) .
C71A C73A 1.61(2) .
C72A H128 0.9800 .
C72A H129 0.9800 .
C72A H130 0.9800 .
C73A H131 0.9800 .
C73A H132 0.9800 .
C73A H133 0.9800 .
C74A H134 0.9800 .
C74A H135 0.9800 .
C74A H136 0.9800 .
C75 C76 1.40(3) .
C75 C78 1.580(19) .
C75 C77 1.70(2) .
C76 H65 0.9800 .
C76 H66 0.9800 .
C76 H67 0.9800 .
C77 H68 0.9800 .
C77 H69 0.9800 .
C77 H70 0.9800 .
C78 H71 0.9800 .
C78 H72 0.9800 .
C78 H73 0.9800 .
C75A C76A 1.43(2) .
C75A C78A 1.56(3) .
C75A C77A 1.78(3) .
C76A H137 0.9800 .
C76A H138 0.9800 .
C76A H139 0.9800 .
C77A H140 0.9800 .
C77A H141 0.9800 .
C77A H142 0.9800 .
C78A H143 0.9800 .
C78A H144 0.9800 .
C78A H145 0.9800 .
C79 C80 1.3900 .
C79 C84 1.3900 .
C80 C81 1.3900 .
C80 H26 0.9500 .
C81 C82 1.3900 .
C81 C85 1.596(13) .
C82 C83 1.3900 .
C82 H27 0.9500 .
C83 C84 1.3900 .
C83 C89 1.51(3) .
C84 H28 0.9500 .
C85 C86 1.526(14) .
C85 C88 1.551(17) .
C85 C87 1.58(2) .
C86 H74 0.9800 .
C86 H75 0.9800 .
C86 H76 0.9800 .
C87 H77 0.9800 .
C87 H78 0.9800 .
C87 H79 0.9800 .
C88 H80 0.9800 .
C88 H81 0.9800 .
C88 H82 0.9800 .
C89 C92 1.592(18) .
C89 C91 1.613(17) .
C89 C90 1.622(18) .
C90 H224 0.9800 .
C90 H225 0.9800 .
C90 H226 0.9800 .
C91 H227 0.9800 .
C91 H228 0.9800 .
C91 H229 0.9800 .
C92 H230 0.9800 .
C92 H231 0.9800 .
C92 H232 0.9800 .
C93 C94 1.3900 .
C93 C98 1.3900 .
C94 C95 1.3900 .
C94 H29 0.9500 .
C95 C96 1.3900 .
C95 C99 1.526(17) .
C96 C97 1.3900 .
C96 H30 0.9500 .
C97 C98 1.3900 .
C97 C103 1.575(16) .
C98 H31 0.9500 .
C99 C101 1.526(19) .
C99 C100 1.525(19) .
C99 C102 1.568(19) .
C100 H146 0.9800 .
C100 H147 0.9800 .
C100 H148 0.9800 .
C101 H149 0.9800 .
C101 H150 0.9800 .
C101 H151 0.9800 .
C102 H152 0.9800 .
C102 H153 0.9800 .
C102 H154 0.9800 .
C103 C105 1.585(14) .
C103 C104 1.589(13) .
C103 C106 1.601(15) .
C104 H233 0.9800 .
C104 H234 0.9800 .
C104 H235 0.9800 .
C105 H236 0.9800 .
C105 H237 0.9800 .
C105 H238 0.9800 .
C106 H239 0.9800 .
C106 H240 0.9800 .
C106 H241 0.9800 .
C107 C108 1.3900 .
C107 C112 1.3900 .
C107 C50A 1.665(12) 2
C108 C109 1.3900 .
C108 H32 0.9500 .
C109 C110 1.3900 .
C109 C113 1.565(6) .
C110 C111 1.3900 .
C110 H33 0.9500 .
C111 C112 1.3900 .
C111 C117 1.571(7) .
C112 H34 0.9500 .
C113 C115 1.531(8) .
C113 C114 1.545(9) .
C113 C116 1.555(9) .
C114 H92 0.9800 .
C114 H93 0.9800 .
C114 H94 0.9800 .
C115 H95 0.9800 .
C115 H96 0.9800 .
C115 H97 0.9800 .
C116 H98 0.9800 .
C116 H99 0.9800 .
C116 H100 0.9800 .
C117 C118 1.508(9) .
C117 C120 1.522(10) .
C117 C119 1.528(9) .
C118 H101 0.9800 .
C118 H102 0.9800 .
C118 H103 0.9800 .
C119 H104 0.9800 .
C119 H105 0.9800 .
C119 H106 0.9800 .
C120 H107 0.9800 .
C120 H108 0.9800 .
C120 H109 0.9800 .
N1 Ni1 1.912(4) .
N2 Ni1 1.924(4) .
N3 Ni2 1.902(4) .
N4 Ni2 1.921(4) .
N5 Ni2 1.897(3) .
N6 Ni2 1.917(4) .
Ni1 N1 1.912(4) 2
Ni1 N2 1.924(4) 2
Cl1 C369 1.67(2) .
Cl2 C369 1.773(18) .
Cl3 C369 1.76(2) .
C369 H242 1.0000 .
Cl4 C370 1.57(2) .
Cl5 C370 1.793(18) .
Cl6 C370 1.65(3) .
C370 H243 1.0000 .
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
N8 C31 C32 C33 -5.9(12) . .
C50 C31 C32 C33 163.7(10) . .
C31 C32 C33 C23 -155.1(11) . .
C31 C32 C33 C34 7.5(12) . .
C32 C33 C34 C35 165.6(10) . .
C23 C33 C34 C35 -28.4(14) . .
C32 C33 C34 N8 -6.7(11) . .
C23 C33 C34 N8 159.3(8) . .
N8 C34 C35 C36 -0.8(16) . .
C33 C34 C35 C36 -172.1(10) . .
C34 C35 C36 N7 -7.2(17) . .
C34 C35 C36 C37 163.8(11) . .
C35 C36 C37 C38 -172.5(11) . .
N7 C36 C37 C38 -0.2(13) . .
C36 C37 C38 C39 -0.3(13) . .
C37 C38 C39 N7 0.7(12) . .
C37 C38 C39 C40 -166.7(10) . .
N7 C39 C40 C41 -7.1(13) . .
C38 C39 C40 C41 158.2(9) . .
N7 C39 C40 C121 -177.2(9) . .
C38 C39 C40 C121 -11.9(17) . .
C39 C40 C41 N10 14.2(14) . .
C121 C40 C41 N10 -173.2(9) . .
C39 C40 C41 C42 -155.1(9) . .
C121 C40 C41 C42 17.6(11) . .
C40 C41 C42 C43 167.3(9) . .
N10 C41 C42 C43 -3.2(11) . .
C41 C42 C43 C43A -166.0(10) . .
C41 C42 C43 C44 6.9(10) . .
C42 C43 C44 N10 -9.3(11) . .
C43A C43 C44 N10 163.8(10) . .
C42 C43 C44 C45 167.2(10) . .
C43A C43 C44 C45 -19.7(17) . .
N10 C44 C45 C46 4.9(18) . .
C43 C44 C45 C46 -171.3(10) . .
C44 C45 C46 N9 -13.8(19) . .
C44 C45 C46 C47 161.9(10) . .
N9 C46 C47 C48 -2.2(14) . .
C45 C46 C47 C48 -178.5(11) . .
C46 C47 C48 C49 1.7(12) . .
C47 C48 C49 N9 -0.8(13) . .
C47 C48 C49 C50 -163.1(11) . .
N9 C49 C50 C31 3.5(17) . .
C48 C49 C50 C31 163.1(9) . .
N9 C49 C50 C107 -165.9(9) . .
C48 C49 C50 C107 -6.3(14) . .
C32 C31 C50 C49 -162.3(11) . .
N8 C31 C50 C49 6.5(15) . .
C32 C31 C50 C107 6.1(15) . .
N8 C31 C50 C107 175.0(7) . .
C41 C40 C121 C126 102.3(9) . .
C39 C40 C121 C126 -86.6(13) . .
C41 C40 C121 C122 -97.6(9) . .
C39 C40 C121 C122 73.6(13) . .
C122 C121 C126 C125 0.0 . .
C40 C121 C126 C125 159.8(9) . .
C121 C126 C125 C124 0.0 . .
C121 C126 C125 C131 -173.7(13) . .
C126 C125 C124 C123 0.0 . .
C131 C125 C124 C123 173.1(14) . .
C125 C124 C123 C122 0.0 . .
C125 C124 C123 C127 -175.3(17) . .
C124 C123 C122 C121 0.0 . .
C127 C123 C122 C121 175.3(16) . .
C126 C121 C122 C123 0.0 . .
C40 C121 C122 C123 -159.9(9) . .
C124 C125 C131 C134 114.9(14) . .
C126 C125 C131 C134 -71.7(14) . .
C124 C125 C131 C133 -8.9(16) . .
C126 C125 C131 C133 164.5(12) . .
C124 C125 C131 C132 -124.8(13) . .
C126 C125 C131 C132 48.6(14) . .
C124 C123 C127 C130 -47(2) . .
C122 C123 C127 C130 137.5(17) . .
C124 C123 C127 C128 -169.1(17) . .
C122 C123 C127 C128 16(3) . .
C124 C123 C127 C129 70(2) . .
C122 C123 C127 C129 -105.7(18) . .
C40 C39 N7 C36 167.1(9) . .
C38 C39 N7 C36 -0.8(10) . .
C40 C39 N7 Ni3 -12.0(13) . .
C38 C39 N7 Ni3 -179.9(7) . .
C35 C36 N7 C39 173.5(10) . .
C37 C36 N7 C39 0.7(10) . .
C35 C36 N7 Ni3 -7.4(14) . .
C37 C36 N7 Ni3 179.8(7) . .
N9 Ni3 N7 C39 -44(5) . .
N10 Ni3 N7 C39 17.4(9) . .
N8 Ni3 N7 C39 -161.0(8) . .
N9 Ni3 N7 C36 137(5) . .
N10 Ni3 N7 C36 -161.5(8) . .
N8 Ni3 N7 C36 20.1(9) . .
C35 C34 N8 C31 -169.7(9) . .
C33 C34 N8 C31 2.9(10) . .
C35 C34 N8 Ni3 23.0(13) . .
C33 C34 N8 Ni3 -164.3(7) . .
C32 C31 N8 C34 1.6(11) . .
C50 C31 N8 C34 -169.0(8) . .
C32 C31 N8 Ni3 168.0(7) . .
C50 C31 N8 Ni3 -2.6(13) . .
N9 Ni3 N8 C34 157.0(7) . .
N10 Ni3 N8 C34 -64(12) . .
N7 Ni3 N8 C34 -27.5(8) . .
N9 Ni3 N8 C31 -6.8(9) . .
N10 Ni3 N8 C31 132(12) . .
N7 Ni3 N8 C31 168.7(8) . .
C45 C46 N9 C49 177.7(11) . .
C47 C46 N9 C49 1.7(12) . .
C45 C46 N9 Ni3 -2.8(18) . .
C47 C46 N9 Ni3 -178.9(8) . .
C50 C49 N9 C46 161.7(11) . .
C48 C49 N9 C46 -0.6(12) . .
C50 C49 N9 Ni3 -17.7(16) . .
C48 C49 N9 Ni3 180.0(7) . .
N10 Ni3 N9 C46 19.0(10) . .
N8 Ni3 N9 C46 -162.8(9) . .
N7 Ni3 N9 C46 81(5) . .
N10 Ni3 N9 C49 -161.7(9) . .
N8 Ni3 N9 C49 16.6(10) . .
N7 Ni3 N9 C49 -100(5) . .
C45 C44 N10 C41 -168.9(10) . .
C43 C44 N10 C41 7.5(11) . .
C45 C44 N10 Ni3 19.5(16) . .
C43 C44 N10 Ni3 -164.1(7) . .
C40 C41 N10 C44 -172.8(9) . .
C42 C41 N10 C44 -2.6(10) . .
C40 C41 N10 Ni3 -1.9(14) . .
C42 C41 N10 Ni3 168.3(7) . .
N9 Ni3 N10 C44 -26.5(10) . .
N8 Ni3 N10 C44 -166(12) . .
N7 Ni3 N10 C44 158.0(9) . .
N9 Ni3 N10 C41 164.3(9) . .
N8 Ni3 N10 C41 25(13) . .
N7 Ni3 N10 C41 -11.2(10) . .
C50A C31A C32A C33A 161.8(10) . .
N7A C31A C32A C33A 2.5(12) . .
C31A C32A C33A C34A -0.2(12) . .
C31A C32A C33A C23 -163.2(10) . 2
C32A C33A C34A N7A -2.4(13) . .
C23 C33A C34A N7A 160.9(9) 2 .
C32A C33A C34A C35A 171.1(10) . .
C23 C33A C34A C35A -25.5(17) 2 .
N7A C34A C35A C36A 5.9(18) . .
C33A C34A C35A C36A -166.9(11) . .
C34A C35A C36A N8A -13.0(18) . .
C34A C35A C36A C37A 167.6(12) . .
N8A C36A C37A C38A 10.0(14) . .
C35A C36A C37A C38A -170.5(11) . .
C36A C37A C38A C39A -11.4(14) . .
C37A C38A C39A C40A -165.7(12) . .
C37A C38A C39A N8A 9.3(13) . .
N8A C39A C40A C41A -14.1(15) . .
C38A C39A C40A C41A 160.2(11) . .
N8A C39A C40A C355 176.5(10) . .
C38A C39A C40A C355 -9.1(14) . .
C39A C40A C41A N9A 14.7(15) . .
C355 C40A C41A N9A 176.1(14) . .
C39A C40A C41A C42A -154.9(10) . .
C355 C40A C41A C42A 6(2) . .
C40A C41A C42A C43A 166.5(9) . .
N9A C41A C42A C43A -4.4(11) . .
C41A C42A C43A C43 -166.3(11) . .
C41A C42A C43A C44A 5.0(10) . .
C42 C43 C43A C42A -142.1(9) . .
C44 C43 C43A C42A 46.6(19) . .
C42 C43 C43A C44A 48.1(17) . .
C44 C43 C43A C44A -123.1(9) . .
C42A C43A C44A N9A -4.3(10) . .
C43 C43A C44A N9A 167.9(9) . .
C42A C43A C44A C45A 171.6(9) . .
C43 C43A C44A C45A -16.2(15) . .
N9A C44A C45A C46A 10.5(16) . .
C43A C44A C45A C46A -164.7(9) . .
C44A C45A C46A N10A -12.5(17) . .
C44A C45A C46A C47A 159.4(10) . .
N10A C46A C47A C49A 2.3(14) . .
C45A C46A C47A C49A -170.9(11) . .
C46A C47A C49A C48A -2.5(13) . .
C50A C48A C49A C47A -166.8(12) . .
N10A C48A C49A C47A 2.1(13) . .
N10A C48A C50A C31A -6.7(19) . .
C49A C48A C50A C31A 160.3(10) . .
N10A C48A C50A C107 178.0(9) . 2
C49A C48A C50A C107 -15.1(19) . 2
N7A C31A C50A C48A 8.6(16) . .
C32A C31A C50A C48A -148.2(11) . .
N7A C31A C50A C107 -175.1(7) . 2
C32A C31A C50A C107 28.1(13) . 2
C35A C36A N8A C39A 176.2(10) . .
C37A C36A N8A C39A -4.3(13) . .
C35A C36A N8A Ni3A -0.9(16) . .
C37A C36A N8A Ni3A 178.6(9) . .
C40A C39A N8A C36A 172.7(10) . .
C38A C39A N8A C36A -2.8(11) . .
C40A C39A N8A Ni3A -10.3(15) . .
C38A C39A N8A Ni3A 174.2(8) . .
N7A Ni3A N8A C36A 14.4(10) . .
N9A Ni3A N8A C36A -159.9(9) . .
N10A Ni3A N8A C36A -67(4) . .
N7A Ni3A N8A C39A -162.0(9) . .
N9A Ni3A N8A C39A 23.6(10) . .
N10A Ni3A N8A C39A 117(3) . .
C35A C34A N7A C31A -169.5(10) . .
C33A C34A N7A C31A 3.9(11) . .
C35A C34A N7A Ni3A 14.5(15) . .
C33A C34A N7A Ni3A -172.2(8) . .
C50A C31A N7A C34A -163.5(9) . .
C32A C31A N7A C34A -3.9(11) . .
C50A C31A N7A Ni3A 12.5(13) . .
C32A C31A N7A Ni3A 172.1(7) . .
N8A Ni3A N7A C34A -21.3(9) . .
N9A Ni3A N7A C34A 77(5) . .
N10A Ni3A N7A C34A 151.1(9) . .
N8A Ni3A N7A C31A 163.5(8) . .
N9A Ni3A N7A C31A -98(5) . .
N10A Ni3A N7A C31A -24.1(9) . .
C45A C46A N10A C48A 172.0(11) . .
C47A C46A N10A C48A -0.9(12) . .
C45A C46A N10A Ni3A -3.8(17) . .
C47A C46A N10A Ni3A -176.7(8) . .
C50A C48A N10A C46A 167.9(12) . .
C49A C48A N10A C46A -0.6(12) . .
C50A C48A N10A Ni3A -16.4(17) . .
C49A C48A N10A Ni3A 175.1(7) . .
N8A Ni3A N10A C46A -77(4) . .
N7A Ni3A N10A C46A -158.8(9) . .
N9A Ni3A N10A C46A 15.6(10) . .
N8A Ni3A N10A C48A 108(3) . .
N7A Ni3A N10A C48A 26.2(9) . .
N9A Ni3A N10A C48A -159.3(9) . .
C45A C44A N9A C41A -174.0(9) . .
C43A C44A N9A C41A 1.7(10) . .
C45A C44A N9A Ni3A 7.7(14) . .
C43A C44A N9A Ni3A -176.6(6) . .
C40A C41A N9A C44A -169.5(9) . .
C42A C41A N9A C44A 1.4(10) . .
C40A C41A N9A Ni3A 8.8(14) . .
C42A C41A N9A Ni3A 179.7(7) . .
N8A Ni3A N9A C44A 154.8(8) . .
N7A Ni3A N9A C44A 56(5) . .
N10A Ni3A N9A C44A -17.5(9) . .
N8A Ni3A N9A C41A -23.2(9) . .
N7A Ni3A N9A C41A -122(5) . .
N10A Ni3A N9A C41A 164.5(8) . .
C41A C40A C355 C356 -72.5(19) . .
C39A C40A C355 C356 91.5(9) . .
C41A C40A C355 C360 82.9(18) . .
C39A C40A C355 C360 -113.1(8) . .
C360 C355 C356 C357 0.0 . .
C40A C355 C356 C357 154.3(10) . .
C355 C356 C357 C358 0.0 . .
C355 C356 C357 C361 178.8(13) . .
C356 C357 C358 C359 0.0 . .
C361 C357 C358 C359 -178.9(13) . .
C357 C358 C359 C360 0.0 . .
C357 C358 C359 C365 169.4(14) . .
C358 C359 C360 C355 0.0 . .
C365 C359 C360 C355 -168.3(16) . .
C356 C355 C360 C359 0.0 . .
C40A C355 C360 C359 -155.2(10) . .
C358 C357 C361 C362 -48(2) . .
C356 C357 C361 C362 132.8(19) . .
C358 C357 C361 C364 -174.4(12) . .
C356 C357 C361 C364 6.8(19) . .
C358 C357 C361 C363 71.7(19) . .
C356 C357 C361 C363 -107.2(16) . .
C360 C359 C365 C368 -178.8(13) . .
C358 C359 C365 C368 12.4(19) . .
C360 C359 C365 C366 56.8(16) . .
C358 C359 C365 C366 -112.0(13) . .
C360 C359 C365 C367 -54.5(16) . .
C358 C359 C365 C367 136.7(11) . .
C10 C1 C2 C3 -170.2(6) 2 .
N1 C1 C2 C3 1.7(7) . .
C1 C2 C3 C4 -2.5(7) . .
C2 C3 C4 N1 2.6(7) . .
C2 C3 C4 C5 -165.2(5) . .
N1 C4 C5 C6 -9.1(8) . .
C3 C4 C5 C6 156.5(5) . .
N1 C4 C5 C51 176.0(5) . .
C3 C4 C5 C51 -18.4(7) . .
C4 C5 C6 N2 13.3(7) . .
C51 C5 C6 N2 -171.9(4) . .
C4 C5 C6 C7 -158.4(5) . .
C51 C5 C6 C7 16.3(7) . .
N2 C6 C7 C8 -4.1(5) . .
C5 C6 C7 C8 168.7(5) . .
C6 C7 C8 C9 6.2(5) . .
C6 C7 C8 C13 -165.0(5) . .
C7 C8 C9 N2 -6.4(5) . .
C13 C8 C9 N2 165.9(4) . .
C7 C8 C9 C10 165.9(5) . .
C13 C8 C9 C10 -21.8(8) . .
N2 C9 C10 C1 9.1(9) . 2
C8 C9 C10 C1 -162.3(5) . 2
N4 C11 C12 C13 -3.0(6) . .
C30 C11 C12 C13 169.3(5) . .
C11 C12 C13 C14 4.7(6) . .
C11 C12 C13 C8 -161.0(5) . .
C7 C8 C13 C12 -134.9(6) . .
C9 C8 C13 C12 55.2(8) . .
C7 C8 C13 C14 61.2(8) . .
C9 C8 C13 C14 -108.8(5) . .
C12 C13 C14 C15 163.3(5) . .
C8 C13 C14 C15 -29.5(8) . .
C12 C13 C14 N4 -4.9(6) . .
C8 C13 C14 N4 162.3(4) . .
N4 C14 C15 C16 3.7(8) . .
C13 C14 C15 C16 -162.8(5) . .
C14 C15 C16 N3 -9.0(8) . .
C14 C15 C16 C17 160.0(5) . .
C15 C16 C17 C18 -169.3(5) . .
N3 C16 C17 C18 1.0(6) . .
C16 C17 C18 C19 -2.0(6) . .
C17 C18 C19 N3 2.4(6) . .
C17 C18 C19 C20 -165.5(5) . .
N3 C19 C20 C21 -11.4(7) . .
C18 C19 C20 C21 155.0(5) . .
N3 C19 C20 C65 172.1(4) . .
C18 C19 C20 C65 -21.6(7) . .
C19 C20 C21 N6 17.2(7) . .
C65 C20 C21 N6 -166.4(4) . .
C19 C20 C21 C22 -152.0(4) . .
C65 C20 C21 C22 24.3(7) . .
N6 C21 C22 C23 -6.1(5) . .
C20 C21 C22 C23 164.4(4) . .
C32 C33 C23 C22 -139.7(11) . .
C34 C33 C23 C22 58.9(12) . .
C32 C33 C23 C24 49.9(16) . .
C34 C33 C23 C24 -111.6(8) . .
C32 C33 C23 C33A 116(5) . 2
C34 C33 C23 C33A -45(4) . 2
C21 C22 C23 C33 -163.4(7) . .
C21 C22 C23 C24 8.4(5) . .
C21 C22 C23 C33A -150.6(7) . 2
C33 C23 C24 C25 -27.6(9) . .
C22 C23 C24 C25 160.1(5) . .
C33A C23 C24 C25 -38.0(8) 2 .
C33 C23 C24 N6 164.2(6) . .
C22 C23 C24 N6 -8.2(5) . .
C33A C23 C24 N6 153.8(6) 2 .
N6 C24 C25 C26 2.1(8) . .
C23 C24 C25 C26 -164.7(5) . .
C24 C25 C26 N5 -11.9(9) . .
C24 C25 C26 C27 157.9(6) . .
N5 C26 C27 C28 1.2(7) . .
C25 C26 C27 C28 -169.8(6) . .
C26 C27 C28 C29 -3.0(6) . .
C27 C28 C29 N5 3.9(6) . .
C27 C28 C29 C30 -166.3(5) . .
N5 C29 C30 C11 -11.2(7) . .
C28 C29 C30 C11 157.5(5) . .
N5 C29 C30 C93 162.8(6) . .
C28 C29 C30 C93 -28.4(8) . .
N5 C29 C30 C79 177.0(5) . .
C28 C29 C30 C79 -14.2(8) . .
N4 C11 C30 C29 17.3(7) . .
C12 C11 C30 C29 -154.1(5) . .
N4 C11 C30 C93 -156.5(6) . .
C12 C11 C30 C93 32.1(8) . .
N4 C11 C30 C79 -170.8(5) . .
C12 C11 C30 C79 17.8(7) . .
C4 C5 C51 C52 113.5(5) . .
C6 C5 C51 C52 -61.3(6) . .
C4 C5 C51 C56 -63.9(6) . .
C6 C5 C51 C56 121.4(5) . .
C56 C51 C52 C53 0.3(7) . .
C5 C51 C52 C53 -177.1(4) . .
C51 C52 C53 C54 -0.5(7) . .
C51 C52 C53 C61 180.0(4) . .
C52 C53 C54 C55 1.3(7) . .
C61 C53 C54 C55 -179.2(5) . .
C53 C54 C55 C56 -1.9(8) . .
C53 C54 C55 C57 177.0(5) . .
C54 C55 C56 C51 1.6(7) . .
C57 C55 C56 C51 -177.3(5) . .
C52 C51 C56 C55 -0.8(7) . .
C5 C51 C56 C55 176.7(4) . .
C54 C55 C57 C59 2.6(9) . .
C56 C55 C57 C59 -178.5(6) . .
C54 C55 C57 C58 -120.0(6) . .
C56 C55 C57 C58 58.9(7) . .
C54 C55 C57 C60 120.6(7) . .
C56 C55 C57 C60 -60.6(7) . .
C52 C53 C61 C62 -177.0(5) . .
C54 C53 C61 C62 3.5(7) . .
C52 C53 C61 C63 -57.1(6) . .
C54 C53 C61 C63 123.4(5) . .
C52 C53 C61 C64 63.0(6) . .
C54 C53 C61 C64 -116.5(5) . .
C21 C20 C65 C70 -66.5(6) . .
C19 C20 C65 C70 109.9(6) . .
C21 C20 C65 C66 111.0(6) . .
C19 C20 C65 C66 -72.5(6) . .
C70 C65 C66 C67 -0.6(9) . .
C20 C65 C66 C67 -178.2(5) . .
C65 C66 C67 C71A 158.1(14) . .
C65 C66 C67 C68 2.0(9) . .
C65 C66 C67 C71 -170.8(8) . .
C66 C67 C68 C69 -3.5(10) . .
C71A C67 C68 C69 -163.9(11) . .
C71 C67 C68 C69 167.8(10) . .
C67 C68 C69 C70 3.4(9) . .
C67 C68 C69 C75 -179.0(10) . .
C67 C68 C69 C75A -179.6(14) . .
C68 C69 C70 C65 -1.8(8) . .
C75 C69 C70 C65 -179.0(10) . .
C75A C69 C70 C65 -179.2(12) . .
C66 C65 C70 C69 0.4(8) . .
C20 C65 C70 C69 177.9(5) . .
C66 C67 C71 C72 -15.1(17) . .
C71A C67 C71 C72 114(2) . .
C68 C67 C71 C72 173.3(11) . .
C66 C67 C71 C73 118.8(13) . .
C71A C67 C71 C73 -112(3) . .
C68 C67 C71 C73 -53(2) . .
C66 C67 C71 C74 -132.2(9) . .
C71A C67 C71 C74 -2.9(18) . .
C68 C67 C71 C74 56.2(12) . .
C66 C67 C71A C74A 76.7(18) . .
C68 C67 C71A C74A -126.3(13) . .
C71 C67 C71A C74A 9.4(19) . .
C66 C67 C71A C72A -40(2) . .
C68 C67 C71A C72A 117.5(12) . .
C71 C67 C71A C72A -107(3) . .
C66 C67 C71A C73A -168.6(13) . .
C68 C67 C71A C73A -12(2) . .
C71 C67 C71A C73A 124(3) . .
C70 C69 C75 C76 180.0(11) . .
C68 C69 C75 C76 2.7(19) . .
C75A C69 C75 C76 -179(100) . .
C70 C69 C75 C78 48.5(15) . .
C68 C69 C75 C78 -128.8(9) . .
C75A C69 C75 C78 49(6) . .
C70 C69 C75 C77 -57.6(13) . .
C68 C69 C75 C77 125.1(9) . .
C75A C69 C75 C77 -57(6) . .
C70 C69 C75A C76A 4(3) . .
C68 C69 C75A C76A -173.5(15) . .
C75 C69 C75A C76A -176(9) . .
C70 C69 C75A C78A -132.2(11) . .
C68 C69 C75A C78A 51(2) . .
C75 C69 C75A C78A 48(6) . .
C70 C69 C75A C77A 123.2(10) . .
C68 C69 C75A C77A -53.9(19) . .
C75 C69 C75A C77A -56(6) . .
C29 C30 C79 C80 -70.7(6) . .
C11 C30 C79 C80 117.4(5) . .
C93 C30 C79 C80 12(2) . .
C29 C30 C79 C84 106.8(6) . .
C11 C30 C79 C84 -65.1(7) . .
C93 C30 C79 C84 -171(3) . .
C84 C79 C80 C81 0.0 . .
C30 C79 C80 C81 177.7(6) . .
C79 C80 C81 C82 0.0 . .
C79 C80 C81 C85 179.9(9) . .
C80 C81 C82 C83 0.0 . .
C85 C81 C82 C83 -179.9(9) . .
C81 C82 C83 C84 0.0 . .
C81 C82 C83 C89 -175.8(10) . .
C82 C83 C84 C79 0.0 . .
C89 C83 C84 C79 175.7(10) . .
C80 C79 C84 C83 0.0 . .
C30 C79 C84 C83 -177.4(7) . .
C80 C81 C85 C86 168.0(8) . .
C82 C81 C85 C86 -12.1(12) . .
C80 C81 C85 C88 45.7(11) . .
C82 C81 C85 C88 -134.4(8) . .
C80 C81 C85 C87 -72.4(10) . .
C82 C81 C85 C87 107.5(9) . .
C82 C83 C89 C92 -178.1(11) . .
C84 C83 C89 C92 6.2(16) . .
C82 C83 C89 C91 -56.1(13) . .
C84 C83 C89 C91 128.2(10) . .
C82 C83 C89 C90 61.5(13) . .
C84 C83 C89 C90 -114.3(11) . .
C29 C30 C93 C94 -101.1(6) . .
C11 C30 C93 C94 72.9(7) . .
C79 C30 C93 C94 154(3) . .
C29 C30 C93 C98 80.4(7) . .
C11 C30 C93 C98 -105.6(7) . .
C79 C30 C93 C98 -24(2) . .
C98 C93 C94 C95 0.0 . .
C30 C93 C94 C95 -178.5(8) . .
C93 C94 C95 C96 0.0 . .
C93 C94 C95 C99 -176.9(10) . .
C94 C95 C96 C97 0.0 . .
C99 C95 C96 C97 177.1(10) . .
C95 C96 C97 C98 0.0 . .
C95 C96 C97 C103 180.0(10) . .
C96 C97 C98 C93 0.0 . .
C103 C97 C98 C93 -180.0(9) . .
C94 C93 C98 C97 0.0 . .
C30 C93 C98 C97 178.4(8) . .
C96 C95 C99 C101 -58.5(17) . .
C94 C95 C99 C101 118.5(14) . .
C96 C95 C99 C100 64.6(13) . .
C94 C95 C99 C100 -118.4(11) . .
C96 C95 C99 C102 179.3(10) . .
C94 C95 C99 C102 -3.7(16) . .
C98 C97 C103 C105 -66.5(12) . .
C96 C97 C103 C105 113.5(10) . .
C98 C97 C103 C104 173.4(9) . .
C96 C97 C103 C104 -6.6(13) . .
C98 C97 C103 C106 53.5(12) . .
C96 C97 C103 C106 -126.4(11) . .
C49 C50 C107 C108 89.2(8) . .
C31 C50 C107 C108 -80.6(9) . .
C49 C50 C107 C112 -92.1(8) . .
C31 C50 C107 C112 98.1(8) . .
C49 C50 C107 C50A 36.6(16) . 2
C31 C50 C107 C50A -133(2) . 2
C112 C107 C108 C109 0.0 . .
C50 C107 C108 C109 178.7(6) . .
C50A C107 C108 C109 -164.4(5) 2 .
C107 C108 C109 C110 0.0 . .
C107 C108 C109 C113 177.1(4) . .
C108 C109 C110 C111 0.0 . .
C113 C109 C110 C111 -177.2(4) . .
C109 C110 C111 C112 0.0 . .
C109 C110 C111 C117 178.7(4) . .
C110 C111 C112 C107 0.0 . .
C117 C111 C112 C107 -178.7(4) . .
C108 C107 C112 C111 0.0 . .
C50 C107 C112 C111 -178.8(5) . .
C50A C107 C112 C111 161.8(6) 2 .
C110 C109 C113 C115 82.2(5) . .
C108 C109 C113 C115 -94.9(4) . .
C110 C109 C113 C114 -38.4(6) . .
C108 C109 C113 C114 144.5(5) . .
C110 C109 C113 C116 -161.0(5) . .
C108 C109 C113 C116 21.8(6) . .
C110 C111 C117 C118 -4.6(6) . .
C112 C111 C117 C118 174.1(4) . .
C110 C111 C117 C120 -124.6(5) . .
C112 C111 C117 C120 54.1(6) . .
C110 C111 C117 C119 117.5(5) . .
C112 C111 C117 C119 -63.8(6) . .
C10 C1 N1 C4 172.0(5) 2 .
C2 C1 N1 C4 0.0(6) . .
C10 C1 N1 Ni1 -8.2(8) 2 .
C2 C1 N1 Ni1 179.7(4) . .
C5 C4 N1 C1 165.7(5) . .
C3 C4 N1 C1 -1.6(6) . .
C5 C4 N1 Ni1 -14.0(7) . .
C3 C4 N1 Ni1 178.7(4) . .
C7 C6 N2 C9 0.0(5) . .
C5 C6 N2 C9 -172.8(4) . .
C7 C6 N2 Ni1 178.4(3) . .
C5 C6 N2 Ni1 5.7(7) . .
C10 C9 N2 C6 -168.6(5) . .
C8 C9 N2 C6 4.0(5) . .
C10 C9 N2 Ni1 12.9(7) . .
C8 C9 N2 Ni1 -174.5(3) . .
C18 C19 N3 C16 -1.7(5) . .
C20 C19 N3 C16 166.1(4) . .
C18 C19 N3 Ni2 177.7(3) . .
C20 C19 N3 Ni2 -14.4(7) . .
C15 C16 N3 C19 170.9(5) . .
C17 C16 N3 C19 0.4(5) . .
C15 C16 N3 Ni2 -8.6(7) . .
C17 C16 N3 Ni2 -179.0(3) . .
C30 C11 N4 C14 -172.6(4) . .
C12 C11 N4 C14 -0.1(5) . .
C30 C11 N4 Ni2 3.3(6) . .
C12 C11 N4 Ni2 175.8(3) . .
C15 C14 N4 C11 -165.4(5) . .
C13 C14 N4 C11 3.0(5) . .
C15 C14 N4 Ni2 18.5(7) . .
C13 C14 N4 Ni2 -173.1(3) . .
C25 C26 N5 C29 172.8(5) . .
C27 C26 N5 C29 1.3(6) . .
C25 C26 N5 Ni2 -4.4(7) . .
C27 C26 N5 Ni2 -175.9(4) . .
C30 C29 N5 C26 167.1(5) . .
C28 C29 N5 C26 -3.2(5) . .
C30 C29 N5 Ni2 -15.7(7) . .
C28 C29 N5 Ni2 174.0(3) . .
C20 C21 N6 C24 -169.6(4) . .
C22 C21 N6 C24 1.0(5) . .
C20 C21 N6 Ni2 2.4(6) . .
C22 C21 N6 Ni2 172.9(3) . .
C25 C24 N6 C21 -164.4(5) . .
C23 C24 N6 C21 4.4(5) . .
C25 C24 N6 Ni2 23.3(6) . .
C23 C24 N6 Ni2 -167.9(3) . .
C1 N1 Ni1 N1 112.6(4) . 2
C4 N1 Ni1 N1 -67.7(4) . 2
C1 N1 Ni1 N2 -155.8(4) . .
C4 N1 Ni1 N2 23.8(4) . .
C1 N1 Ni1 N2 21.1(4) . 2
C4 N1 Ni1 N2 -159.2(4) . 2
C6 N2 Ni1 N1 158.6(4) . 2
C9 N2 Ni1 N1 -23.2(4) . 2
C6 N2 Ni1 N1 -20.2(4) . .
C9 N2 Ni1 N1 158.0(4) . .
C6 N2 Ni1 N2 -110.8(4) . 2
C9 N2 Ni1 N2 67.4(4) . 2
C26 N5 Ni2 N3 109(17) . .
C29 N5 Ni2 N3 -68(18) . .
C26 N5 Ni2 N6 20.2(4) . .
C29 N5 Ni2 N6 -156.4(4) . .
C26 N5 Ni2 N4 -157.1(4) . .
C29 N5 Ni2 N4 26.2(4) . .
C19 N3 Ni2 N5 -64(18) . .
C16 N3 Ni2 N5 116(17) . .
C19 N3 Ni2 N6 24.9(4) . .
C16 N3 Ni2 N6 -155.7(4) . .
C19 N3 Ni2 N4 -157.7(4) . .
C16 N3 Ni2 N4 21.6(4) . .
C21 N6 Ni2 N5 160.2(4) . .
C24 N6 Ni2 N5 -29.3(4) . .
C21 N6 Ni2 N3 -19.2(4) . .
C24 N6 Ni2 N3 151.3(4) . .
C21 N6 Ni2 N4 -112(3) . .
C24 N6 Ni2 N4 59(3) . .
C11 N4 Ni2 N5 -20.7(4) . .
C14 N4 Ni2 N5 154.5(4) . .
C11 N4 Ni2 N3 158.7(4) . .
C14 N4 Ni2 N3 -26.1(4) . .
C11 N4 Ni2 N6 -109(3) . .
C14 N4 Ni2 N6 66(3) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.783 0.250 0.033 3661 371 ' '
2 0.283 0.750 0.033 3661 371 ' '
3 0.276 0.446 0.123 42 2 ' '
4 0.776 0.946 0.123 42 2 ' '
5 0.500 0.383 0.104 7 0 ' '
6 0.000 0.883 0.104 7 0 ' '
7 0.234 -0.004 0.216 27 2 ' '
8 0.734 0.496 0.216 27 2 ' '
9 0.766 -0.004 0.283 27 1 ' '
10 0.266 0.496 0.283 27 1 ' '
11 0.724 0.446 0.377 42 3 ' '
12 0.224 0.946 0.377 42 3 ' '
13 0.500 0.383 0.396 7 0 ' '
14 0.000 0.883 0.396 7 0 ' '
15 0.776 0.054 0.623 42 4 ' '
16 0.276 0.554 0.623 42 4 ' '
17 0.000 0.117 0.604 7 1 ' '
18 0.500 0.617 0.604 7 1 ' '
19 0.234 0.004 0.716 27 2 ' '
20 0.734 0.504 0.716 27 2 ' '
21 0.766 0.004 0.783 27 2 ' '
22 0.266 0.504 0.783 27 2 ' '
23 0.224 0.054 0.877 42 4 ' '
24 0.724 0.554 0.877 42 4 ' '
25 0.000 0.117 0.896 7 1 ' '
26 0.500 0.617 0.896 7 1 ' '
