#------------------------------------------------------------------------------
#$Date: 2017-10-07 05:07:13 +0300 (Sat, 07 Oct 2017) $
#$Revision: 201841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/76/1547625.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_1547625
loop_
_publ_author_name
'Osuka, Atsuhiro'
'Fujimoto, Keisuke'
_publ_section_title
;
 Effective stabilization of a planar phosphorus(III) center embedded in a
 porphyrin-based fused aromatic skeleton
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC03882H
_journal_year                    2017
_chemical_formula_moiety
'C62, H57 N4 Ni O P S2, 1.5(C6 H6), 2(C2 H3 N)'
_chemical_formula_sum            'C75 H72 N6 Ni O P S2'
_chemical_formula_weight         1227.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-01 deposited with the CCDC.
2017-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.805(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.875(9)
_cell_length_b                   12.116(2)
_cell_length_c                   33.342(7)
_cell_measurement_reflns_used    5097
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      30.7
_cell_volume                     13366(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            44785
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.462
_diffrn_reflns_theta_min         6.532
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_correction_T_min  0.9173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5176
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         12107
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0650P)²+24.7112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10596
_reflns_number_total             12107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc03882h2.cif
_cod_data_source_block           0226kf
_cod_database_code               1547625
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.954
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.31787(2) 0.31009(3) 0.43815(2) 0.01619(9) Uani 1 1 d . . . . .
P1 P 0.43923(2) 0.08655(4) 0.48289(2) 0.01725(11) Uani 1 1 d . . . . .
O1 O 0.46452(4) 0.16641(12) 0.47924(5) 0.0220(3) Uani 1 1 d . . . . .
S1 S 0.37140(2) -0.11623(4) 0.35067(2) 0.02484(12) Uani 1 1 d . . . . .
S2 S 0.48589(2) 0.01568(5) 0.63538(2) 0.03590(15) Uani 1 1 d . . . . .
N1 N 0.32685(5) 0.21622(13) 0.39943(6) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.27297(5) 0.37719(13) 0.37661(6) 0.0180(3) Uani 1 1 d . . . . .
N3 N 0.30897(5) 0.40168(13) 0.47707(6) 0.0190(3) Uani 1 1 d . . . . .
N4 N 0.36207(5) 0.24157(13) 0.49999(6) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.36021(5) 0.15335(16) 0.41753(7) 0.0170(4) Uani 1 1 d . . . . .
C2 C 0.35344(6) 0.07985(16) 0.37840(7) 0.0188(4) Uani 1 1 d . . . . .
C3 C 0.31522(6) 0.10163(16) 0.33588(7) 0.0198(4) Uani 1 1 d . . . . .
H1 H 0.3017 0.0660 0.3039 0.024 Uiso 1 1 calc R U . . .
C4 C 0.29916(6) 0.18836(16) 0.34830(7) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.26333(6) 0.24357(16) 0.31381(7) 0.0184(4) Uani 1 1 d . . . . .
C6 C 0.25312(6) 0.33841(16) 0.32786(7) 0.0193(4) Uani 1 1 d . . . . .
C7 C 0.22248(6) 0.41489(17) 0.29215(8) 0.0225(4) Uani 1 1 d . . . . .
H2 H 0.2040 0.4057 0.2564 0.027 Uiso 1 1 calc R U . . .
C8 C 0.22479(6) 0.50304(17) 0.31898(8) 0.0224(4) Uani 1 1 d . . . . .
H71 H 0.2092 0.5688 0.3054 0.027 Uiso 1 1 calc R U . . .
C9 C 0.25524(6) 0.47803(16) 0.37167(8) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.26382(6) 0.54068(16) 0.41239(8) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.28772(6) 0.49987(16) 0.46175(8) 0.0200(4) Uani 1 1 d . . . . .
C12 C 0.28880(6) 0.54540(17) 0.50247(8) 0.0238(4) Uani 1 1 d . . . . .
H4 H 0.2774 0.6135 0.5021 0.029 Uiso 1 1 calc R U . . .
C13 C 0.30913(6) 0.47304(18) 0.54125(8) 0.0242(4) Uani 1 1 d . . . . .
H5 H 0.3138 0.4794 0.5729 0.029 Uiso 1 1 calc R U . . .
C14 C 0.32239(6) 0.38465(17) 0.52602(7) 0.0201(4) Uani 1 1 d . . . . .
C15 C 0.34859(6) 0.30129(17) 0.55860(8) 0.0212(4) Uani 1 1 d . . . . .
C16 C 0.36919(6) 0.23799(17) 0.54649(7) 0.0209(4) Uani 1 1 d . . . . .
C17 C 0.40362(6) 0.17031(18) 0.58161(8) 0.0242(4) Uani 1 1 d . . . . .
H6 H 0.4135 0.1515 0.6151 0.029 Uiso 1 1 calc R U . . .
C18 C 0.41946(6) 0.13805(17) 0.55804(7) 0.0215(4) Uani 1 1 d . . . . .
C19 C 0.39257(6) 0.18094(16) 0.50666(7) 0.0182(4) Uani 1 1 d . . . . .
C20 C 0.39409(5) 0.14719(16) 0.46814(7) 0.0179(4) Uani 1 1 d . . . . .
C21 C 0.38213(6) -0.00699(17) 0.39062(7) 0.0201(4) Uani 1 1 d . . . . .
C22 C 0.41961(6) -0.02116(16) 0.43677(7) 0.0195(4) Uani 1 1 d . . . . .
C23 C 0.43966(6) -0.11896(17) 0.43931(8) 0.0215(4) Uani 1 1 d . . . . .
H7 H 0.4658 -0.1399 0.4684 0.026 Uiso 1 1 calc R U . . .
C24 C 0.41750(6) -0.17929(17) 0.39580(8) 0.0243(4) Uani 1 1 d . . . . .
C25 C 0.42951(7) -0.28587(19) 0.38531(9) 0.0349(5) Uani 1 1 d . . . . .
H8 H 0.4077 -0.3109 0.3508 0.052 Uiso 1 1 calc R U . . .
H9 H 0.4541 -0.2744 0.3884 0.052 Uiso 1 1 calc R U . . .
H10 H 0.4346 -0.3419 0.4098 0.052 Uiso 1 1 calc R U . . .
C26 C 0.45337(6) 0.06732(18) 0.57459(8) 0.0237(4) Uani 1 1 d . . . . .
C27 C 0.46443(6) 0.03211(17) 0.54527(7) 0.0211(4) Uani 1 1 d . . . . .
C28 C 0.49948(6) -0.03706(18) 0.57259(8) 0.0245(4) Uani 1 1 d . . . . .
H11 H 0.5111 -0.0683 0.5581 0.029 Uiso 1 1 calc R U . . .
C29 C 0.51429(7) -0.0531(2) 0.62146(9) 0.0341(5) Uani 1 1 d . . . . .
C30 C 0.55073(9) -0.1196(3) 0.66146(10) 0.0554(8) Uani 1 1 d . . . . .
H12 H 0.5541 -0.1163 0.6932 0.083 Uiso 1 1 calc R U . . .
H13 H 0.5470 -0.1965 0.6503 0.083 Uiso 1 1 calc R U . . .
H14 H 0.5748 -0.0892 0.6669 0.083 Uiso 1 1 calc R U . . .
C31 C 0.23616(6) 0.20761(16) 0.25944(7) 0.0186(4) Uani 1 1 d . . . . .
C32 C 0.24258(6) 0.24571(17) 0.22504(8) 0.0232(4) Uani 1 1 d . . . . .
C33 C 0.21608(6) 0.21205(18) 0.17461(8) 0.0254(4) Uani 1 1 d . . . . .
H15 H 0.2202 0.2381 0.1512 0.030 Uiso 1 1 calc R U . . .
C34 C 0.18396(6) 0.14199(19) 0.15737(8) 0.0270(5) Uani 1 1 d . . . . .
C35 C 0.17860(6) 0.10341(18) 0.19240(8) 0.0250(4) Uani 1 1 d . . . . .
H16 H 0.1571 0.0537 0.1813 0.030 Uiso 1 1 calc R U . . .
C36 C 0.20398(6) 0.13595(17) 0.24308(7) 0.0209(4) Uani 1 1 d . . . . .
C37 C 0.27740(7) 0.3215(2) 0.24194(9) 0.0357(5) Uani 1 1 d . . . . .
H17 H 0.2929 0.3368 0.2783 0.053 Uiso 1 1 calc R U . . .
H18 H 0.2950 0.2860 0.2356 0.053 Uiso 1 1 calc R U . . .
H19 H 0.2669 0.3908 0.2229 0.053 Uiso 1 1 calc R U . . .
C38 C 0.15527(7) 0.1085(2) 0.10226(9) 0.0385(6) Uani 1 1 d . . . . .
H20 H 0.1346 0.0589 0.0973 0.058 Uiso 1 1 calc R U . . .
H21 H 0.1423 0.1743 0.0811 0.058 Uiso 1 1 calc R U . . .
H22 H 0.1703 0.0703 0.0926 0.058 Uiso 1 1 calc R U . . .
C39 C 0.19705(7) 0.09275(19) 0.27968(8) 0.0295(5) Uani 1 1 d . . . . .
H23 H 0.2175 0.1236 0.3135 0.044 Uiso 1 1 calc R U . . .
H24 H 0.1700 0.1145 0.2680 0.044 Uiso 1 1 calc R U . . .
H25 H 0.1991 0.0121 0.2812 0.044 Uiso 1 1 calc R U . . .
C40 C 0.24620(6) 0.65279(17) 0.40386(7) 0.0206(4) Uani 1 1 d . . . . .
C41 C 0.20463(6) 0.67154(17) 0.37262(8) 0.0224(4) Uani 1 1 d . . . . .
H26 H 0.1866 0.6107 0.3570 0.027 Uiso 1 1 calc R U . . .
C42 C 0.18913(6) 0.77853(17) 0.36388(8) 0.0222(4) Uani 1 1 d . . . . .
C43 C 0.21645(6) 0.86602(17) 0.38799(7) 0.0219(4) Uani 1 1 d . . . . .
H27 H 0.2062 0.9392 0.3815 0.026 Uiso 1 1 calc R U . . .
C44 C 0.25832(6) 0.84985(16) 0.42142(7) 0.0209(4) Uani 1 1 d . . . . .
C45 C 0.27246(6) 0.74164(17) 0.42849(7) 0.0210(4) Uani 1 1 d . . . . .
H28 H 0.3008 0.7284 0.4507 0.025 Uiso 1 1 calc R U . . .
C46 C 0.14319(6) 0.79588(19) 0.33082(8) 0.0288(5) Uani 1 1 d . . . . .
C47 C 0.12099(7) 0.7214(2) 0.28387(10) 0.0439(6) Uani 1 1 d . . . . .
H29 H 0.1281 0.6442 0.2945 0.066 Uiso 1 1 calc R U . . .
H30 H 0.0918 0.7312 0.2645 0.066 Uiso 1 1 calc R U . . .
H31 H 0.1289 0.7412 0.2626 0.066 Uiso 1 1 calc R U . . .
C48 C 0.13107(7) 0.9155(2) 0.31219(10) 0.0387(6) Uani 1 1 d . . . . .
H32 H 0.1448 0.9654 0.3414 0.058 Uiso 1 1 calc R U . . .
H33 H 0.1389 0.9337 0.2907 0.058 Uiso 1 1 calc R U . . .
H34 H 0.1018 0.9236 0.2926 0.058 Uiso 1 1 calc R U . . .
C49 C 0.12914(7) 0.7678(3) 0.36297(10) 0.0437(6) Uani 1 1 d . . . . .
H35 H 0.1433 0.8153 0.3931 0.066 Uiso 1 1 calc R U . . .
H36 H 0.0999 0.7800 0.3427 0.066 Uiso 1 1 calc R U . . .
H37 H 0.1353 0.6904 0.3736 0.066 Uiso 1 1 calc R U . . .
C50 C 0.28905(6) 0.94337(17) 0.45020(8) 0.0257(4) Uani 1 1 d . . . . .
C51 C 0.31870(8) 0.9418(2) 0.43750(11) 0.0390(6) Uani 1 1 d . . . . .
H38 H 0.3316 0.8691 0.4458 0.058 Uiso 1 1 calc R U . . .
H39 H 0.3040 0.9565 0.4012 0.058 Uiso 1 1 calc R U . . .
H40 H 0.3394 0.9986 0.4574 0.058 Uiso 1 1 calc R U . . .
C52 C 0.31291(7) 0.92466(19) 0.50764(9) 0.0331(5) Uani 1 1 d . . . . .
H41 H 0.3258 0.8518 0.5168 0.050 Uiso 1 1 calc R U . . .
H42 H 0.3337 0.9817 0.5263 0.050 Uiso 1 1 calc R U . . .
H43 H 0.2944 0.9285 0.5164 0.050 Uiso 1 1 calc R U . . .
C53 C 0.26929(7) 1.05752(18) 0.43688(9) 0.0322(5) Uani 1 1 d . . . . .
H44 H 0.2902 1.1140 0.4563 0.048 Uiso 1 1 calc R U . . .
H45 H 0.2543 1.0712 0.4005 0.048 Uiso 1 1 calc R U . . .
H46 H 0.2507 1.0605 0.4453 0.048 Uiso 1 1 calc R U . . .
C54 C 0.35776(6) 0.28588(18) 0.60943(8) 0.0238(4) Uani 1 1 d . . . . .
C55 C 0.39280(7) 0.3314(2) 0.65338(8) 0.0298(5) Uani 1 1 d . . . . .
C56 C 0.40131(7) 0.3093(2) 0.70020(9) 0.0397(6) Uani 1 1 d . . . . .
H47 H 0.4249 0.3402 0.7301 0.048 Uiso 1 1 calc R U . . .
C57 C 0.37621(8) 0.2432(2) 0.70423(9) 0.0431(6) Uani 1 1 d . . . . .
C58 C 0.34140(8) 0.2023(2) 0.66042(10) 0.0386(6) Uani 1 1 d . . . . .
H48 H 0.3236 0.1591 0.6627 0.046 Uiso 1 1 calc R U . . .
C59 C 0.33139(7) 0.22222(19) 0.61264(9) 0.0289(5) Uani 1 1 d . . . . .
C60 C 0.42079(8) 0.4042(2) 0.65085(10) 0.0422(6) Uani 1 1 d . . . . .
H49 H 0.4105 0.4112 0.6155 0.063 Uiso 1 1 calc R U . . .
H50 H 0.4222 0.4774 0.6644 0.063 Uiso 1 1 calc R U . . .
H51 H 0.4478 0.3713 0.6710 0.063 Uiso 1 1 calc R U . . .
C61 C 0.38697(11) 0.2176(4) 0.75565(11) 0.0712(11) Uani 1 1 d . . . . .
H52 H 0.4126 0.2535 0.7822 0.107 Uiso 1 1 calc R U . . .
H53 H 0.3656 0.2452 0.7569 0.107 Uiso 1 1 calc R U . . .
H54 H 0.3897 0.1376 0.7611 0.107 Uiso 1 1 calc R U . . .
C62 C 0.29277(8) 0.1756(2) 0.56626(10) 0.0381(6) Uani 1 1 d . . . . .
H55 H 0.2901 0.1967 0.5360 0.057 Uiso 1 1 calc R U . . .
H56 H 0.2932 0.0950 0.5688 0.057 Uiso 1 1 calc R U . . .
H57 H 0.2698 0.2048 0.5638 0.057 Uiso 1 1 calc R U . . .
C63 C 0.40694(10) 0.3950(3) 0.35774(15) 0.0624(9) Uani 1 1 d . . . . .
N5 N 0.40531(14) 0.4196(4) 0.32381(15) 0.1221(18) Uani 1 1 d . . . . .
C70 C 0.40870(14) 0.3689(4) 0.4009(2) 0.1037(18) Uani 1 1 d . . . . .
H58 H 0.4302 0.3147 0.4221 0.155 Uiso 1 1 calc R U . . .
H59 H 0.3827 0.3381 0.3895 0.155 Uiso 1 1 calc R U . . .
H60 H 0.4144 0.4361 0.4206 0.155 Uiso 1 1 calc R U . . .
C67 C 0.0325(3) 0.1556(7) -0.0366(5) 0.084(3) Uani 0.580(19) 1 d G U P A 1
H75 H 0.0144 0.2059 -0.0380 0.101 Uiso 0.580(19) 1 calc R U P A 1
C68 C 0.0631(3) 0.1947(7) -0.0378(5) 0.088(3) Uani 0.580(19) 1 d G U P A 1
H76 H 0.0659 0.2717 -0.0401 0.105 Uiso 0.580(19) 1 calc R U P A 1
C69 C 0.0895(2) 0.1210(11) -0.0358(3) 0.085(3) Uani 0.580(19) 1 d G U P A 1
H77 H 0.1104 0.1478 -0.0366 0.102 Uiso 0.580(19) 1 calc R U P A 1
C71 C 0.0853(3) 0.0083(10) -0.0325(3) 0.080(3) Uani 0.580(19) 1 d G U P A 1
H78 H 0.1034 -0.0420 -0.0311 0.097 Uiso 0.580(19) 1 calc R U P A 1
C72 C 0.0547(4) -0.0308(6) -0.0313(3) 0.091(3) Uani 0.580(19) 1 d G U P A 1
H79 H 0.0519 -0.1078 -0.0290 0.110 Uiso 0.580(19) 1 calc R U P A 1
C79 C 0.0283(3) 0.0429(8) -0.0333(4) 0.094(3) Uani 0.580(19) 1 d G U P A 1
H80 H 0.0074 0.0161 -0.0325 0.113 Uiso 0.580(19) 1 calc R U P A 1
C83 C 0.0723(5) -0.0101(9) -0.0294(5) 0.087(4) Uani 0.420(19) 1 d G U P A 2
H81 H 0.0759 -0.0879 -0.0273 0.105 Uiso 0.420(19) 1 calc R U P A 2
C78 C 0.0967(3) 0.0576(14) -0.0340(4) 0.080(4) Uani 0.420(19) 1 d G U P A 2
H82 H 0.1170 0.0261 -0.0350 0.096 Uiso 0.420(19) 1 calc R U P A 2
C81 C 0.0915(3) 0.1714(13) -0.0370(5) 0.085(4) Uani 0.420(19) 1 d G U P A 2
H83 H 0.1082 0.2177 -0.0401 0.102 Uiso 0.420(19) 1 calc R U P A 2
C82 C 0.0618(5) 0.2175(9) -0.0355(7) 0.084(4) Uani 0.420(19) 1 d G U P A 2
H84 H 0.0583 0.2953 -0.0376 0.101 Uiso 0.420(19) 1 calc R U P A 2
C80 C 0.0374(4) 0.1498(12) -0.0309(7) 0.088(5) Uani 0.420(19) 1 d G U P A 2
H85 H 0.0172 0.1812 -0.0299 0.105 Uiso 0.420(19) 1 calc R U P A 2
C73 C 0.0427(5) 0.0360(12) -0.0279(6) 0.101(4) Uani 0.420(19) 1 d G U P A 2
H86 H 0.0260 -0.0103 -0.0247 0.121 Uiso 0.420(19) 1 calc R U P A 2
C64 C 0.4725(2) -0.0748(4) 0.7324(5) 0.051(3) Uani 0.5 1 d G . P B -1
H61 H 0.4536 -0.1333 0.7208 0.061 Uiso 0.5 1 calc R U P B -1
C65 C 0.45954(19) 0.0342(5) 0.7247(3) 0.047(2) Uani 0.5 1 d G . P B -1
H70 H 0.4318 0.0502 0.7078 0.057 Uiso 0.5 1 calc R U P B -1
C66 C 0.48718(19) 0.1197(3) 0.7416(4) 0.039(3) Uani 0.5 1 d G . P B -1
H63 H 0.4783 0.1942 0.7363 0.047 Uiso 0.5 1 calc R U P B -1
C84 C 0.52777(19) 0.0963(4) 0.7663(5) 0.042(2) Uani 0.5 1 d G . P B -1
H64 H 0.5467 0.1547 0.7779 0.051 Uiso 0.5 1 calc R U P B -1
C85 C 0.5407(2) -0.0127(4) 0.7740(4) 0.049(3) Uani 0.5 1 d G . P B -1
H65 H 0.5685 -0.0287 0.7909 0.059 Uiso 0.5 1 calc R U P B -1
C86 C 0.5131(3) -0.0982(3) 0.7571(5) 0.053(4) Uani 0.5 1 d G . P B -1
H66 H 0.5219 -0.1727 0.7624 0.063 Uiso 0.5 1 calc R U P B -1
C77 C 0.0095(3) 0.0482(11) 0.6684(3) 0.067(3) Uani 0.5 1 d . U P C 1
H67 H -0.0148 0.0728 0.6355 0.101 Uiso 0.5 1 calc R U P C 1
H68 H 0.0332 0.0856 0.6754 0.101 Uiso 0.5 1 calc R U P C 1
H69 H 0.0071 0.0663 0.6951 0.101 Uiso 0.5 1 calc R U P C 1
C76 C 0.0133(3) -0.0516(12) 0.6675(4) 0.088(3) Uani 0.5 1 d . U P C 1
N7 N 0.0148(3) -0.1510(11) 0.6661(4) 0.138(4) Uani 0.5 1 d . U P C 1
N8 N 0.0062(3) 0.1120(6) 0.7402(3) 0.100(3) Uani 0.5 1 d . U P D 2
C87 C 0.0059(3) 0.0937(9) 0.7081(4) 0.093(3) Uani 0.5 1 d . U P D 2
C89 C 0.0070(8) 0.092(2) 0.6686(9) 0.222(12) Uani 0.5 1 d . U P D 2
H72 H -0.0082 0.1545 0.6462 0.333 Uiso 0.5 1 calc R U P D 2
H73 H -0.0051 0.0227 0.6496 0.333 Uiso 0.5 1 calc R U P D 2
H74 H 0.0351 0.0960 0.6812 0.333 Uiso 0.5 1 calc R U P 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
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
N3 Ni1 N2 90.51(7) .
N3 Ni1 N4 89.01(7) .
N2 Ni1 N4 178.79(7) .
N3 Ni1 N1 179.24(7) .
N2 Ni1 N1 89.97(7) .
N4 Ni1 N1 90.50(7) .
O1 P1 C27 113.10(9) .
O1 P1 C22 112.21(8) .
C27 P1 C22 111.38(10) .
O1 P1 C20 113.15(9) .
C27 P1 C20 104.00(9) .
C22 P1 C20 102.23(9) .
C21 S1 C24 92.49(10) .
C26 S2 C29 92.10(10) .
C1 N1 C4 105.32(15) .
C1 N1 Ni1 126.99(13) .
C4 N1 Ni1 127.33(13) .
C6 N2 C9 105.59(16) .
C6 N2 Ni1 127.21(13) .
C9 N2 Ni1 127.11(13) .
C14 N3 C11 105.64(16) .
C14 N3 Ni1 127.60(13) .
C11 N3 Ni1 126.76(13) .
C19 N4 C16 105.16(16) .
C19 N4 Ni1 126.58(13) .
C16 N4 Ni1 128.20(13) .
N1 C1 C20 124.99(17) .
N1 C1 C2 111.15(16) .
C20 C1 C2 123.23(17) .
C3 C2 C21 132.26(18) .
C3 C2 C1 105.84(17) .
C21 C2 C1 121.16(17) .
C2 C3 C4 107.45(17) .
C2 C3 H1 126.3 .
C4 C3 H1 126.3 .
C5 C4 N1 124.48(17) .
C5 C4 C3 125.13(18) .
N1 C4 C3 110.12(16) .
C4 C5 C6 121.11(18) .
C4 C5 C31 119.92(17) .
C6 C5 C31 118.80(17) .
N2 C6 C5 125.91(18) .
N2 C6 C7 110.22(17) .
C5 C6 C7 123.60(18) .
C8 C7 C6 107.19(18) .
C8 C7 H2 126.4 .
C6 C7 H2 126.4 .
C7 C8 C9 106.94(18) .
C7 C8 H71 126.5 .
C9 C8 H71 126.5 .
N2 C9 C10 124.32(18) .
N2 C9 C8 109.94(17) .
C10 C9 C8 125.55(18) .
C11 C10 C9 121.77(18) .
C11 C10 C40 117.62(17) .
C9 C10 C40 120.56(18) .
N3 C11 C10 125.21(18) .
N3 C11 C12 109.88(17) .
C10 C11 C12 124.28(18) .
C13 C12 C11 106.96(18) .
C13 C12 H4 126.5 .
C11 C12 H4 126.5 .
C12 C13 C14 107.46(18) .
C12 C13 H5 126.3 .
C14 C13 H5 126.3 .
N3 C14 C15 125.91(17) .
N3 C14 C13 110.00(18) .
C15 C14 C13 123.75(18) .
C16 C15 C14 120.45(18) .
C16 C15 C54 119.04(18) .
C14 C15 C54 120.27(17) .
C15 C16 N4 124.18(18) .
C15 C16 C17 124.94(18) .
N4 C16 C17 110.50(17) .
C18 C17 C16 107.17(18) .
C18 C17 H6 126.4 .
C16 C17 H6 126.4 .
C17 C18 C26 131.45(19) .
C17 C18 C19 106.19(17) .
C26 C18 C19 122.12(17) .
N4 C19 C20 125.18(18) .
N4 C19 C18 110.82(16) .
C20 C19 C18 123.02(18) .
C19 C20 C1 121.12(17) .
C19 C20 P1 120.41(15) .
C1 C20 P1 118.36(14) .
C22 C21 C2 125.63(18) .
C22 C21 S1 110.16(15) .
C2 C21 S1 123.88(15) .
C21 C22 C23 113.36(18) .
C21 C22 P1 118.55(15) .
C23 C22 P1 127.80(15) .
C24 C23 C22 113.06(18) .
C24 C23 H7 123.5 .
C22 C23 H7 123.5 .
C23 C24 C25 127.10(19) .
C23 C24 S1 110.93(15) .
C25 C24 S1 121.97(16) .
C24 C25 H8 109.5 .
C24 C25 H9 109.5 .
H8 C25 H9 109.5 .
C24 C25 H10 109.5 .
H8 C25 H10 109.5 .
H9 C25 H10 109.5 .
C27 C26 C18 126.11(18) .
C27 C26 S2 110.76(15) .
C18 C26 S2 123.13(15) .
C26 C27 C28 112.86(18) .
C26 C27 P1 119.72(15) .
C28 C27 P1 126.97(15) .
C29 C28 C27 112.58(19) .
C29 C28 H11 123.7 .
C27 C28 H11 123.7 .
C28 C29 C30 127.7(2) .
C28 C29 S2 111.69(16) .
C30 C29 S2 120.66(18) .
C29 C30 H12 109.5 .
C29 C30 H13 109.5 .
H12 C30 H13 109.5 .
C29 C30 H14 109.5 .
H12 C30 H14 109.5 .
H13 C30 H14 109.5 .
C36 C31 C32 120.29(18) .
C36 C31 C5 119.13(17) .
C32 C31 C5 120.57(18) .
C33 C32 C31 118.66(19) .
C33 C32 C37 120.08(19) .
C31 C32 C37 121.25(19) .
C34 C33 C32 122.28(19) .
C34 C33 H15 118.9 .
C32 C33 H15 118.9 .
C33 C34 C35 118.11(19) .
C33 C34 C38 121.1(2) .
C35 C34 C38 120.8(2) .
C36 C35 C34 121.7(2) .
C36 C35 H16 119.2 .
C34 C35 H16 119.2 .
C35 C36 C31 118.95(18) .
C35 C36 C39 120.03(19) .
C31 C36 C39 121.01(18) .
C32 C37 H17 109.5 .
C32 C37 H18 109.5 .
H17 C37 H18 109.5 .
C32 C37 H19 109.5 .
H17 C37 H19 109.5 .
H18 C37 H19 109.5 .
C34 C38 H20 109.5 .
C34 C38 H21 109.5 .
H20 C38 H21 109.5 .
C34 C38 H22 109.5 .
H20 C38 H22 109.5 .
H21 C38 H22 109.5 .
C36 C39 H23 109.5 .
C36 C39 H24 109.5 .
H23 C39 H24 109.5 .
C36 C39 H25 109.5 .
H23 C39 H25 109.5 .
H24 C39 H25 109.5 .
C45 C40 C41 119.22(18) .
C45 C40 C10 118.27(17) .
C41 C40 C10 122.51(18) .
C40 C41 C42 120.95(19) .
C40 C41 H26 119.5 .
C42 C41 H26 119.5 .
C43 C42 C41 118.15(18) .
C43 C42 C46 122.19(18) .
C41 C42 C46 119.57(18) .
C42 C43 C44 122.44(19) .
C42 C43 H27 118.8 .
C44 C43 H27 118.8 .
C45 C44 C43 117.38(18) .
C45 C44 C50 118.80(18) .
C43 C44 C50 123.82(18) .
C40 C45 C44 121.76(18) .
C40 C45 H28 119.1 .
C44 C45 H28 119.1 .
C47 C46 C48 107.4(2) .
C47 C46 C42 111.18(18) .
C48 C46 C42 112.17(19) .
C47 C46 C49 109.2(2) .
C48 C46 C49 108.5(2) .
C42 C46 C49 108.31(18) .
C46 C47 H29 109.5 .
C46 C47 H30 109.5 .
H29 C47 H30 109.5 .
C46 C47 H31 109.5 .
H29 C47 H31 109.5 .
H30 C47 H31 109.5 .
C46 C48 H32 109.5 .
C46 C48 H33 109.5 .
H32 C48 H33 109.5 .
C46 C48 H34 109.5 .
H32 C48 H34 109.5 .
H33 C48 H34 109.5 .
C46 C49 H35 109.5 .
C46 C49 H36 109.5 .
H35 C49 H36 109.5 .
C46 C49 H37 109.5 .
H35 C49 H37 109.5 .
H36 C49 H37 109.5 .
C53 C50 C44 112.92(18) .
C53 C50 C51 108.39(19) .
C44 C50 C51 109.15(17) .
C53 C50 C52 108.49(18) .
C44 C50 C52 109.01(17) .
C51 C50 C52 108.82(19) .
C50 C51 H38 109.5 .
C50 C51 H39 109.5 .
H38 C51 H39 109.5 .
C50 C51 H40 109.5 .
H38 C51 H40 109.5 .
H39 C51 H40 109.5 .
C50 C52 H41 109.5 .
C50 C52 H42 109.5 .
H41 C52 H42 109.5 .
C50 C52 H43 109.5 .
H41 C52 H43 109.5 .
H42 C52 H43 109.5 .
C50 C53 H44 109.5 .
C50 C53 H45 109.5 .
H44 C53 H45 109.5 .
C50 C53 H46 109.5 .
H44 C53 H46 109.5 .
H45 C53 H46 109.5 .
C55 C54 C59 120.3(2) .
C55 C54 C15 120.66(19) .
C59 C54 C15 119.04(19) .
C56 C55 C54 118.6(2) .
C56 C55 C60 120.0(2) .
C54 C55 C60 121.5(2) .
C57 C56 C55 121.8(2) .
C57 C56 H47 119.1 .
C55 C56 H47 119.1 .
C58 C57 C56 118.4(2) .
C58 C57 C61 120.9(3) .
C56 C57 C61 120.6(3) .
C57 C58 C59 122.0(2) .
C57 C58 H48 119.0 .
C59 C58 H48 119.0 .
C58 C59 C54 118.8(2) .
C58 C59 C62 119.3(2) .
C54 C59 C62 121.9(2) .
C55 C60 H49 109.5 .
C55 C60 H50 109.5 .
H49 C60 H50 109.5 .
C55 C60 H51 109.5 .
H49 C60 H51 109.5 .
H50 C60 H51 109.5 .
C57 C61 H52 109.5 .
C57 C61 H53 109.5 .
H52 C61 H53 109.5 .
C57 C61 H54 109.5 .
H52 C61 H54 109.5 .
H53 C61 H54 109.5 .
C59 C62 H55 109.5 .
C59 C62 H56 109.5 .
H55 C62 H56 109.5 .
C59 C62 H57 109.5 .
H55 C62 H57 109.5 .
H56 C62 H57 109.5 .
N5 C63 C70 177.4(4) .
C63 C70 H58 109.5 .
C63 C70 H59 109.5 .
H58 C70 H59 109.5 .
C63 C70 H60 109.5 .
H58 C70 H60 109.5 .
H59 C70 H60 109.5 .
C68 C67 C79 120.0 .
C68 C67 H75 120.0 .
C79 C67 H75 120.0 .
C69 C68 C67 120.0 .
C69 C68 H76 120.0 .
C67 C68 H76 120.0 .
C71 C69 C68 120.0 .
C71 C69 H77 120.0 .
C68 C69 H77 120.0 .
C69 C71 C72 120.0 .
C69 C71 H78 120.0 .
C72 C71 H78 120.0 .
C79 C72 C71 120.0 .
C79 C72 H79 120.0 .
C71 C72 H79 120.0 .
C72 C79 C67 120.0 .
C72 C79 H80 120.0 .
C67 C79 H80 120.0 .
C78 C83 C73 120.0 .
C78 C83 H81 120.0 .
C73 C83 H81 120.0 .
C83 C78 C81 120.0 .
C83 C78 H82 120.0 .
C81 C78 H82 120.0 .
C78 C81 C82 120.0 .
C78 C81 H83 120.0 .
C82 C81 H83 120.0 .
C80 C82 C81 120.0 .
C80 C82 H84 120.0 .
C81 C82 H84 120.0 .
C73 C80 C82 120.0 .
C73 C80 H85 120.0 .
C82 C80 H85 120.0 .
C80 C73 C83 120.0 .
C80 C73 H86 120.0 .
C83 C73 H86 120.0 .
C65 C64 C86 120.0 .
C65 C64 H61 120.0 .
C86 C64 H61 120.0 .
C66 C65 C64 120.0 .
C66 C65 H70 120.0 .
C64 C65 H70 120.0 .
C65 C66 C84 120.0 .
C65 C66 H63 120.0 .
C84 C66 H63 120.0 .
C85 C84 C66 120.0 .
C85 C84 H64 120.0 .
C66 C84 H64 120.0 .
C84 C85 C86 120.0 .
C84 C85 H65 120.0 .
C86 C85 H65 120.0 .
C85 C86 C64 120.0 .
C85 C86 H66 120.0 .
C64 C86 H66 120.0 .
C76 C77 H67 109.5 .
C76 C77 H68 109.5 .
H67 C77 H68 109.5 .
C76 C77 H69 109.5 .
H67 C77 H69 109.5 .
H68 C77 H69 109.5 .
N7 C76 C77 175.7(12) .
N8 N8 C87 153.8(15) 2_556
N8 C87 C89 169.1(16) .
C87 C89 H72 109.5 .
C87 C89 H73 109.5 .
H72 C89 H73 109.5 .
C87 C89 H74 109.5 .
H72 C89 H74 109.5 .
H73 C89 H74 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 1.9100(16) .
Ni1 N2 1.9175(16) .
Ni1 N4 1.9203(16) .
Ni1 N1 1.9224(16) .
P1 O1 1.4933(14) .
P1 C27 1.784(2) .
P1 C22 1.787(2) .
P1 C20 1.7933(19) .
S1 C21 1.730(2) .
S1 C24 1.736(2) .
S2 C26 1.724(2) .
S2 C29 1.733(2) .
N1 C1 1.365(2) .
N1 C4 1.393(2) .
N2 C6 1.377(3) .
N2 C9 1.386(3) .
N3 C14 1.377(3) .
N3 C11 1.382(3) .
N4 C19 1.368(2) .
N4 C16 1.389(3) .
C1 C20 1.390(3) .
C1 C2 1.457(3) .
C2 C3 1.364(3) .
C2 C21 1.455(3) .
C3 C4 1.439(3) .
C3 H1 0.9500 .
C4 C5 1.381(3) .
C5 C6 1.403(3) .
C5 C31 1.497(3) .
C6 C7 1.432(3) .
C7 C8 1.358(3) .
C7 H2 0.9500 .
C8 C9 1.435(3) .
C8 H71 0.9500 .
C9 C10 1.397(3) .
C10 C11 1.391(3) .
C10 C40 1.488(3) .
C11 C12 1.440(3) .
C12 C13 1.347(3) .
C12 H4 0.9500 .
C13 C14 1.435(3) .
C13 H5 0.9500 .
C14 C15 1.394(3) .
C15 C16 1.386(3) .
C15 C54 1.502(3) .
C16 C17 1.433(3) .
C17 C18 1.360(3) .
C17 H6 0.9500 .
C18 C26 1.447(3) .
C18 C19 1.452(3) .
C19 C20 1.386(3) .
C21 C22 1.378(3) .
C22 C23 1.424(3) .
C23 C24 1.360(3) .
C23 H7 0.9500 .
C24 C25 1.503(3) .
C25 H8 0.9800 .
C25 H9 0.9800 .
C25 H10 0.9800 .
C26 C27 1.381(3) .
C27 C28 1.431(3) .
C28 C29 1.356(3) .
C28 H11 0.9500 .
C29 C30 1.503(3) .
C30 H12 0.9800 .
C30 H13 0.9800 .
C30 H14 0.9800 .
C31 C36 1.402(3) .
C31 C32 1.406(3) .
C32 C33 1.392(3) .
C32 C37 1.510(3) .
C33 C34 1.383(3) .
C33 H15 0.9500 .
C34 C35 1.398(3) .
C34 C38 1.509(3) .
C35 C36 1.392(3) .
C35 H16 0.9500 .
C36 C39 1.511(3) .
C37 H17 0.9800 .
C37 H18 0.9800 .
C37 H19 0.9800 .
C38 H20 0.9800 .
C38 H21 0.9800 .
C38 H22 0.9800 .
C39 H23 0.9800 .
C39 H24 0.9800 .
C39 H25 0.9800 .
C40 C45 1.391(3) .
C40 C41 1.394(3) .
C41 C42 1.398(3) .
C41 H26 0.9500 .
C42 C43 1.397(3) .
C42 C46 1.536(3) .
C43 C44 1.400(3) .
C43 H27 0.9500 .
C44 C45 1.398(3) .
C44 C50 1.532(3) .
C45 H28 0.9500 .
C46 C47 1.531(3) .
C46 C48 1.535(3) .
C46 C49 1.544(3) .
C47 H29 0.9800 .
C47 H30 0.9800 .
C47 H31 0.9800 .
C48 H32 0.9800 .
C48 H33 0.9800 .
C48 H34 0.9800 .
C49 H35 0.9800 .
C49 H36 0.9800 .
C49 H37 0.9800 .
C50 C53 1.531(3) .
C50 C51 1.538(3) .
C50 C52 1.540(3) .
C51 H38 0.9800 .
C51 H39 0.9800 .
C51 H40 0.9800 .
C52 H41 0.9800 .
C52 H42 0.9800 .
C52 H43 0.9800 .
C53 H44 0.9800 .
C53 H45 0.9800 .
C53 H46 0.9800 .
C54 C55 1.403(3) .
C54 C59 1.404(3) .
C55 C56 1.398(3) .
C55 C60 1.510(4) .
C56 C57 1.391(4) .
C56 H47 0.9500 .
C57 C58 1.377(4) .
C57 C61 1.514(4) .
C58 C59 1.397(3) .
C58 H48 0.9500 .
C59 C62 1.503(3) .
C60 H49 0.9800 .
C60 H50 0.9800 .
C60 H51 0.9800 .
C61 H52 0.9800 .
C61 H53 0.9800 .
C61 H54 0.9800 .
C62 H55 0.9800 .
C62 H56 0.9800 .
C62 H57 0.9800 .
C63 N5 1.131(5) .
C63 C70 1.430(6) .
C70 H58 0.9800 .
C70 H59 0.9800 .
C70 H60 0.9800 .
C67 C68 1.3900 .
C67 C79 1.3900 .
C67 H75 0.9500 .
C68 C69 1.3900 .
C68 H76 0.9500 .
C69 C71 1.3900 .
C69 H77 0.9500 .
C71 C72 1.3900 .
C71 H78 0.9500 .
C72 C79 1.3900 .
C72 H79 0.9500 .
C79 H80 0.9500 .
C83 C78 1.3900 .
C83 C73 1.3900 .
C83 H81 0.9500 .
C78 C81 1.3900 .
C78 H82 0.9500 .
C81 C82 1.3900 .
C81 H83 0.9500 .
C82 C80 1.3900 .
C82 H84 0.9500 .
C80 C73 1.3900 .
C80 H85 0.9500 .
C73 H86 0.9500 .
C64 C65 1.3900 .
C64 C86 1.3900 .
C64 H61 0.9500 .
C65 C66 1.3900 .
C65 H70 0.9500 .
C66 C84 1.3900 .
C66 H63 0.9500 .
C84 C85 1.3900 .
C84 H64 0.9500 .
C85 C86 1.3900 .
C85 H65 0.9500 .
C86 H66 0.9500 .
C77 C76 1.223(17) .
C77 H67 0.9800 .
C77 H68 0.9800 .
C77 H69 0.9800 .
C76 N7 1.209(15) .
N8 N8 1.060(17) 2_556
N8 C87 1.085(12) .
C87 C89 1.35(3) .
C89 H72 0.9800 .
C89 H73 0.9800 .
C89 H74 0.9800 .
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
C4 N1 C1 C20 -173.92(18) .
Ni1 N1 C1 C20 -0.4(3) .
C4 N1 C1 C2 -2.8(2) .
Ni1 N1 C1 C2 170.72(13) .
N1 C1 C2 C3 1.0(2) .
C20 C1 C2 C3 172.29(18) .
N1 C1 C2 C21 -170.27(17) .
C20 C1 C2 C21 1.0(3) .
C21 C2 C3 C4 171.1(2) .
C1 C2 C3 C4 1.2(2) .
C1 N1 C4 C5 -170.66(18) .
Ni1 N1 C4 C5 15.8(3) .
C1 N1 C4 C3 3.6(2) .
Ni1 N1 C4 C3 -169.94(13) .
C2 C3 C4 C5 171.14(19) .
C2 C3 C4 N1 -3.0(2) .
N1 C4 C5 C6 3.6(3) .
C3 C4 C5 C6 -169.75(18) .
N1 C4 C5 C31 178.87(17) .
C3 C4 C5 C31 5.5(3) .
C9 N2 C6 C5 173.64(18) .
Ni1 N2 C6 C5 -3.0(3) .
C9 N2 C6 C7 -0.6(2) .
Ni1 N2 C6 C7 -177.18(13) .
C4 C5 C6 N2 -10.2(3) .
C31 C5 C6 N2 174.47(18) .
C4 C5 C6 C7 163.23(19) .
C31 C5 C6 C7 -12.1(3) .
N2 C6 C7 C8 2.7(2) .
C5 C6 C7 C8 -171.71(18) .
C6 C7 C8 C9 -3.5(2) .
C6 N2 C9 C10 173.59(18) .
Ni1 N2 C9 C10 -9.8(3) .
C6 N2 C9 C8 -1.6(2) .
Ni1 N2 C9 C8 174.97(13) .
C7 C8 C9 N2 3.3(2) .
C7 C8 C9 C10 -171.83(19) .
N2 C9 C10 C11 -8.0(3) .
C8 C9 C10 C11 166.49(19) .
N2 C9 C10 C40 174.30(17) .
C8 C9 C10 C40 -11.2(3) .
C14 N3 C11 C10 -169.88(18) .
Ni1 N3 C11 C10 10.5(3) .
C14 N3 C11 C12 1.2(2) .
Ni1 N3 C11 C12 -178.43(13) .
C9 C10 C11 N3 7.7(3) .
C40 C10 C11 N3 -174.53(17) .
C9 C10 C11 C12 -162.17(19) .
C40 C10 C11 C12 15.6(3) .
N3 C11 C12 C13 -2.4(2) .
C10 C11 C12 C13 168.81(19) .
C11 C12 C13 C14 2.5(2) .
C11 N3 C14 C15 -173.18(19) .
Ni1 N3 C14 C15 6.5(3) .
C11 N3 C14 C13 0.3(2) .
Ni1 N3 C14 C13 179.98(13) .
C12 C13 C14 N3 -1.8(2) .
C12 C13 C14 C15 171.82(19) .
N3 C14 C15 C16 11.3(3) .
C13 C14 C15 C16 -161.36(19) .
N3 C14 C15 C54 -174.34(18) .
C13 C14 C15 C54 13.0(3) .
C14 C15 C16 N4 -8.5(3) .
C54 C15 C16 N4 177.11(18) .
C14 C15 C16 C17 163.8(2) .
C54 C15 C16 C17 -10.7(3) .
C19 N4 C16 C15 170.75(19) .
Ni1 N4 C16 C15 -11.9(3) .
C19 N4 C16 C17 -2.4(2) .
Ni1 N4 C16 C17 174.88(14) .
C15 C16 C17 C18 -169.1(2) .
N4 C16 C17 C18 4.0(2) .
C16 C17 C18 C26 -178.2(2) .
C16 C17 C18 C19 -3.8(2) .
C16 N4 C19 C20 169.02(19) .
Ni1 N4 C19 C20 -8.4(3) .
C16 N4 C19 C18 0.1(2) .
Ni1 N4 C19 C18 -177.32(13) .
C17 C18 C19 N4 2.4(2) .
C26 C18 C19 N4 177.46(18) .
C17 C18 C19 C20 -166.83(19) .
C26 C18 C19 C20 8.2(3) .
N4 C19 C20 C1 -13.4(3) .
C18 C19 C20 C1 154.25(19) .
N4 C19 C20 P1 170.40(15) .
C18 C19 C20 P1 -21.9(3) .
N1 C1 C20 C19 18.0(3) .
C2 C1 C20 C19 -152.10(19) .
N1 C1 C20 P1 -165.79(15) .
C2 C1 C20 P1 24.2(3) .
O1 P1 C20 C19 -98.92(17) .
C27 P1 C20 C19 24.19(18) .
C22 P1 C20 C19 140.20(16) .
O1 P1 C20 C1 84.80(17) .
C27 P1 C20 C1 -152.09(16) .
C22 P1 C20 C1 -36.08(17) .
C3 C2 C21 C22 -176.9(2) .
C1 C2 C21 C22 -8.3(3) .
C3 C2 C21 S1 -4.1(3) .
C1 C2 C21 S1 164.53(15) .
C24 S1 C21 C22 -0.70(16) .
C24 S1 C21 C2 -174.50(17) .
C2 C21 C22 C23 174.60(18) .
S1 C21 C22 C23 0.9(2) .
C2 C21 C22 P1 -11.2(3) .
S1 C21 C22 P1 175.17(10) .
O1 P1 C22 C21 -91.90(16) .
C27 P1 C22 C21 140.16(15) .
C20 P1 C22 C21 29.63(17) .
O1 P1 C22 C23 81.41(19) .
C27 P1 C22 C23 -46.5(2) .
C20 P1 C22 C23 -157.06(17) .
C21 C22 C23 C24 -0.7(3) .
P1 C22 C23 C24 -174.33(16) .
C22 C23 C24 C25 179.5(2) .
C22 C23 C24 S1 0.2(2) .
C21 S1 C24 C23 0.30(17) .
C21 S1 C24 C25 -179.04(19) .
C17 C18 C26 C27 173.6(2) .
C19 C18 C26 C27 -0.1(3) .
C17 C18 C26 S2 -6.6(3) .
C19 C18 C26 S2 179.73(16) .
C29 S2 C26 C27 -0.01(18) .
C29 S2 C26 C18 -179.9(2) .
C18 C26 C27 C28 179.8(2) .
S2 C26 C27 C28 0.0(2) .
C18 C26 C27 P1 7.0(3) .
S2 C26 C27 P1 -172.83(11) .
O1 P1 C27 C26 106.38(17) .
C22 P1 C27 C26 -126.16(17) .
C20 P1 C27 C26 -16.76(19) .
O1 P1 C27 C28 -65.4(2) .
C22 P1 C27 C28 62.1(2) .
C20 P1 C27 C28 171.51(18) .
C26 C27 C28 C29 0.0(3) .
P1 C27 C28 C29 172.21(18) .
C27 C28 C29 C30 -179.4(3) .
C27 C28 C29 S2 0.0(3) .
C26 S2 C29 C28 0.0(2) .
C26 S2 C29 C30 179.4(2) .
C4 C5 C31 C36 95.8(2) .
C6 C5 C31 C36 -88.9(2) .
C4 C5 C31 C32 -84.7(2) .
C6 C5 C31 C32 90.6(2) .
C36 C31 C32 C33 0.9(3) .
C5 C31 C32 C33 -178.65(18) .
C36 C31 C32 C37 -179.03(19) .
C5 C31 C32 C37 1.4(3) .
C31 C32 C33 C34 -0.5(3) .
C37 C32 C33 C34 179.4(2) .
C32 C33 C34 C35 -0.7(3) .
C32 C33 C34 C38 178.9(2) .
C33 C34 C35 C36 1.6(3) .
C38 C34 C35 C36 -178.0(2) .
C34 C35 C36 C31 -1.2(3) .
C34 C35 C36 C39 179.73(19) .
C32 C31 C36 C35 0.0(3) .
C5 C31 C36 C35 179.50(18) .
C32 C31 C36 C39 179.00(19) .
C5 C31 C36 C39 -1.5(3) .
C11 C10 C40 C45 61.0(2) .
C9 C10 C40 C45 -121.2(2) .
C11 C10 C40 C41 -118.4(2) .
C9 C10 C40 C41 59.3(3) .
C45 C40 C41 C42 3.1(3) .
C10 C40 C41 C42 -177.45(18) .
C40 C41 C42 C43 -1.1(3) .
C40 C41 C42 C46 -177.78(18) .
C41 C42 C43 C44 -2.0(3) .
C46 C42 C43 C44 174.68(19) .
C42 C43 C44 C45 2.8(3) .
C42 C43 C44 C50 -177.35(18) .
C41 C40 C45 C44 -2.2(3) .
C10 C40 C45 C44 178.30(18) .
C43 C44 C45 C40 -0.6(3) .
C50 C44 C45 C40 179.47(18) .
C43 C42 C46 C47 141.0(2) .
C41 C42 C46 C47 -42.5(3) .
C43 C42 C46 C48 20.6(3) .
C41 C42 C46 C48 -162.8(2) .
C43 C42 C46 C49 -99.0(2) .
C41 C42 C46 C49 77.5(2) .
C45 C44 C50 C53 177.40(18) .
C43 C44 C50 C53 -2.5(3) .
C45 C44 C50 C51 56.8(3) .
C43 C44 C50 C51 -123.1(2) .
C45 C44 C50 C52 -62.0(2) .
C43 C44 C50 C52 118.2(2) .
C16 C15 C54 C55 77.4(3) .
C14 C15 C54 C55 -97.1(2) .
C16 C15 C54 C59 -100.7(2) .
C14 C15 C54 C59 84.9(3) .
C59 C54 C55 C56 1.9(3) .
C15 C54 C55 C56 -176.1(2) .
C59 C54 C55 C60 -177.4(2) .
C15 C54 C55 C60 4.6(3) .
C54 C55 C56 C57 0.4(4) .
C60 C55 C56 C57 179.6(2) .
C55 C56 C57 C58 -2.3(4) .
C55 C56 C57 C61 178.0(3) .
C56 C57 C58 C59 2.1(4) .
C61 C57 C58 C59 -178.2(3) .
C57 C58 C59 C54 0.1(4) .
C57 C58 C59 C62 -179.6(2) .
C55 C54 C59 C58 -2.1(3) .
C15 C54 C59 C58 176.0(2) .
C55 C54 C59 C62 177.6(2) .
C15 C54 C59 C62 -4.3(3) .
C79 C67 C68 C69 0.0 .
C67 C68 C69 C71 0.0 .
C68 C69 C71 C72 0.0 .
C69 C71 C72 C79 0.0 .
C71 C72 C79 C67 0.0 .
C68 C67 C79 C72 0.0 .
C73 C83 C78 C81 0.0 .
C83 C78 C81 C82 0.0 .
C78 C81 C82 C80 0.0 .
C81 C82 C80 C73 0.0 .
C82 C80 C73 C83 0.0 .
C78 C83 C73 C80 0.0 .
C86 C64 C65 C66 0.0 .
C64 C65 C66 C84 0.0 .
C65 C66 C84 C85 0.0 .
C66 C84 C85 C86 0.0 .
C84 C85 C86 C64 0.0 .
C65 C64 C86 C85 0.0 .
N8 N8 C87 C89 126(8) 2_556
