#------------------------------------------------------------------------------
#$Date: 2017-10-07 05:07:13 +0300 (Sat, 07 Oct 2017) $
#$Revision: 201841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/76/1547626.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_1547626
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 O5 P S2, 0.5(C6 H14), C6, 0.5(C4 H8 O)'
_chemical_formula_sum            'C73 H68 N4 Ni O5.5 P S2'
_chemical_formula_weight         1243.11
_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                 109.086(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.316(5)
_cell_length_b                   16.521(2)
_cell_length_c                   32.462(6)
_cell_measurement_reflns_used    4691
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      31.2
_cell_volume                     14351(4)
_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 0.985
_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  0.0352
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            47623
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.285
_diffrn_reflns_theta_min         6.617
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5224
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         12952
_refine_ls_number_restraints     314
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0634
_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)+(0.1635P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9836
_reflns_number_total             12952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc03882h2.cif
_cod_data_source_block           0422kf2
_cod_original_formula_sum        'C73 H68 N4 Ni O5.50 P S2'
_cod_database_code               1547626
_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   0.656
_shelx_estimated_absorpt_t_max   0.941
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 0.37240(2) 0.31619(2) 0.59679(2) 0.03615(16) Uani 1 1 d . . . . .
N1 N 0.39113(8) 0.31468(11) 0.54491(7) 0.0366(5) Uani 1 1 d . . . . .
N2 N 0.37165(8) 0.43252(13) 0.59574(7) 0.0399(5) Uani 1 1 d . . . . .
N3 N 0.35446(8) 0.31635(12) 0.64878(7) 0.0405(5) Uani 1 1 d . . . . .
N4 N 0.37082(8) 0.19973(13) 0.59694(7) 0.0394(5) Uani 1 1 d . . . . .
P1 P 0.44716(3) 0.09883(4) 0.52403(2) 0.04006(19) Uani 1 1 d . . . . .
S1 S 0.43997(3) 0.23496(4) 0.41112(2) 0.0482(2) Uani 1 1 d . . . . .
S2 S 0.37599(4) -0.10184(4) 0.56166(3) 0.0669(3) Uani 1 1 d . . . . .
O1 O 0.50132(7) 0.09211(11) 0.54837(6) 0.0464(5) Uani 1 1 d . . . . .
O2 O 0.48294(9) 0.28634(14) 0.42018(7) 0.0609(6) Uani 1 1 d . . . . .
O3 O 0.39525(9) 0.25926(13) 0.37810(6) 0.0604(6) Uani 1 1 d . . . . .
O4 O 0.32268(12) -0.11262(16) 0.54570(12) 0.0991(10) Uani 1 1 d . . . . .
O5 O 0.40318(13) -0.13092(14) 0.60486(9) 0.0905(9) Uani 1 1 d . . . . .
C1 C 0.40851(9) 0.25110(15) 0.52802(8) 0.0366(5) Uani 1 1 d . . . . .
C2 C 0.41537(9) 0.27171(15) 0.48718(8) 0.0364(5) Uani 1 1 d . . . . .
C3 C 0.40155(10) 0.35075(15) 0.47928(8) 0.0384(5) Uani 1 1 d . . . . .
H1 H 0.4014 0.3818 0.4546 0.046 Uiso 1 1 calc R U . . .
C4 C 0.38718(9) 0.37785(15) 0.51547(8) 0.0368(5) Uani 1 1 d . . . . .
C5 C 0.37565(10) 0.45704(15) 0.52179(9) 0.0419(6) Uani 1 1 d . . . . .
C6 C 0.37064(10) 0.48205(15) 0.56124(9) 0.0416(6) Uani 1 1 d . . . . .
C7 C 0.37001(12) 0.56556(17) 0.57346(10) 0.0534(7) Uani 1 1 d . . . . .
H2 H 0.3680 0.6112 0.5552 0.064 Uiso 1 1 calc R U . . .
C8 C 0.37287(12) 0.56689(17) 0.61562(10) 0.0528(7) Uani 1 1 d . . . . .
H3 H 0.3748 0.6137 0.6331 0.063 Uiso 1 1 calc R U . . .
C9 C 0.37245(10) 0.48434(16) 0.62919(9) 0.0440(6) Uani 1 1 d . . . . .
C10 C 0.36991(10) 0.45970(16) 0.67000(9) 0.0441(6) Uani 1 1 d . . . . .
C11 C 0.35921(10) 0.37997(17) 0.67734(9) 0.0445(6) Uani 1 1 d . . . . .
C12 C 0.34309(11) 0.35529(18) 0.71283(10) 0.0528(7) Uani 1 1 d . . . . .
H4 H 0.3438 0.3874 0.7373 0.063 Uiso 1 1 calc R U . . .
C13 C 0.32660(12) 0.27808(18) 0.70528(10) 0.0527(7) Uani 1 1 d . . . . .
H5 H 0.3124 0.2462 0.7226 0.063 Uiso 1 1 calc R U . . .
C14 C 0.33497(10) 0.25412(16) 0.66555(9) 0.0439(6) Uani 1 1 d . . . . .
C15 C 0.32681(10) 0.17475(16) 0.64964(9) 0.0436(6) Uani 1 1 d . . . . .
C16 C 0.34669(10) 0.14994(16) 0.61790(9) 0.0426(6) Uani 1 1 d . . . . .
C17 C 0.34971(11) 0.06736(16) 0.60627(9) 0.0482(7) Uani 1 1 d . . . . .
H6 H 0.3348 0.0222 0.6154 0.058 Uiso 1 1 calc R U . . .
C18 C 0.37811(11) 0.06569(16) 0.57948(9) 0.0452(6) Uani 1 1 d . . . . .
C19 C 0.39061(10) 0.14878(15) 0.57402(8) 0.0397(6) Uani 1 1 d . . . . .
C20 C 0.41356(10) 0.17231(15) 0.54389(8) 0.0393(6) Uani 1 1 d . . . . .
C21 C 0.42938(10) 0.21169(16) 0.46101(8) 0.0392(6) Uani 1 1 d . . . . .
C22 C 0.43904(10) 0.13290(16) 0.46970(8) 0.0422(6) Uani 1 1 d . . . . .
C23 C 0.45337(12) 0.08828(18) 0.43618(9) 0.0505(7) Uani 1 1 d . . . . .
H7 H 0.4605 0.0319 0.4382 0.061 Uiso 1 1 calc R U . . .
C24 C 0.45549(13) 0.13348(19) 0.40281(9) 0.0553(8) Uani 1 1 d . . . . .
C25 C 0.46908(18) 0.1142(2) 0.36319(11) 0.0801(12) Uani 1 1 d . . . . .
H8 H 0.4664 0.1632 0.3456 0.120 Uiso 1 1 calc R U . . .
H9 H 0.5035 0.0939 0.3720 0.120 Uiso 1 1 calc R U . . .
H10 H 0.4463 0.0728 0.3460 0.120 Uiso 1 1 calc R U . . .
C26 C 0.39146(12) 0.00056(16) 0.55600(10) 0.0481(7) Uani 1 1 d . . . . .
C27 C 0.41645(11) 0.00534(16) 0.52738(9) 0.0458(6) Uani 1 1 d . . . . .
C28 C 0.42347(12) -0.07382(17) 0.50867(10) 0.0513(7) Uani 1 1 d . . . . .
H11 H 0.4404 -0.0794 0.4879 0.062 Uiso 1 1 calc R U . . .
C29 C 0.40426(14) -0.13581(18) 0.52330(12) 0.0640(9) Uani 1 1 d . . . . .
C30 C 0.40382(18) -0.2258(2) 0.51385(16) 0.0874(13) Uani 1 1 d . . . . .
H12 H 0.3859 -0.2545 0.5307 0.131 Uiso 1 1 calc R U . . .
H13 H 0.3870 -0.2352 0.4827 0.131 Uiso 1 1 calc R U . . .
H14 H 0.4382 -0.2458 0.5221 0.131 Uiso 1 1 calc R U . . .
C40 C 0.37523(11) 0.52031(17) 0.70546(10) 0.0480(7) Uani 1 1 d . . . . .
C41 C 0.41315(11) 0.50689(18) 0.74560(10) 0.0498(7) Uani 1 1 d . . . . .
H15 H 0.4350 0.4620 0.7487 0.060 Uiso 1 1 calc R U . . .
C42 C 0.41894(11) 0.55792(18) 0.78031(9) 0.0488(7) Uani 1 1 d . . . . .
C43 C 0.38659(12) 0.62473(18) 0.77406(10) 0.0505(7) Uani 1 1 d . . . . .
H16 H 0.3906 0.6607 0.7978 0.061 Uiso 1 1 calc R U . . .
C44 C 0.34944(12) 0.64061(18) 0.73526(10) 0.0518(7) Uani 1 1 d . . . . .
C45 C 0.34385(12) 0.58575(17) 0.70071(10) 0.0504(7) Uani 1 1 d . . . . .
H17 H 0.3180 0.5941 0.6737 0.060 Uiso 1 1 calc R U . . .
C46 C 0.31399(14) 0.7140(2) 0.72785(10) 0.0613(8) Uani 1 1 d . . . . .
C47 C 0.26006(14) 0.6845(2) 0.71691(13) 0.0741(10) Uani 1 1 d . . . . .
H18 H 0.2569 0.6519 0.7411 0.111 Uiso 1 1 calc R U . . .
H19 H 0.2376 0.7312 0.7122 0.111 Uiso 1 1 calc R U . . .
H20 H 0.2511 0.6515 0.6904 0.111 Uiso 1 1 calc R U . . .
C48 C 0.31898(18) 0.7645(2) 0.69036(13) 0.0770(11) Uani 1 1 d . . . . .
H21 H 0.3536 0.7833 0.6974 0.115 Uiso 1 1 calc R U . . .
H22 H 0.3101 0.7316 0.6638 0.115 Uiso 1 1 calc R U . . .
H23 H 0.2966 0.8113 0.6856 0.115 Uiso 1 1 calc R U . . .
C49 C 0.3264(2) 0.7671(2) 0.76916(13) 0.0874(14) Uani 1 1 d . . . . .
H24 H 0.3233 0.7347 0.7934 0.131 Uiso 1 1 calc R U . . .
H25 H 0.3607 0.7874 0.7766 0.067(11) Uiso 1 1 calc R . . . .
H26 H 0.3032 0.8129 0.7637 0.100 Uiso 1 1 calc R U . . .
C50 C 0.45929(12) 0.5443(2) 0.82522(10) 0.0559(7) Uani 1 1 d . . . . .
C51 C 0.49480(13) 0.6166(2) 0.83482(11) 0.0650(9) Uani 1 1 d . . . . .
H27 H 0.4758 0.6665 0.8341 0.098 Uiso 1 1 calc R U . . .
H28 H 0.5198 0.6103 0.8638 0.098 Uiso 1 1 calc R U . . .
H29 H 0.5116 0.6195 0.8128 0.098 Uiso 1 1 calc R U . . .
C52 C 0.43357(13) 0.5379(2) 0.85960(10) 0.0579(8) Uani 1 1 d . . . . .
H30 H 0.4141 0.5871 0.8591 0.087 Uiso 1 1 calc R U . . .
H31 H 0.4113 0.4909 0.8534 0.087 Uiso 1 1 calc R U . . .
H32 H 0.4588 0.5317 0.8884 0.087 Uiso 1 1 calc R U . . .
C53 C 0.48930(13) 0.4674(2) 0.82653(12) 0.0681(9) Uani 1 1 d . . . . .
H33 H 0.5061 0.4707 0.8045 0.102 Uiso 1 1 calc R U . . .
H34 H 0.5143 0.4614 0.8555 0.102 Uiso 1 1 calc R U . . .
H35 H 0.4668 0.4206 0.8204 0.102 Uiso 1 1 calc R U . . .
C54 C 0.29932(11) 0.11649(17) 0.66837(9) 0.0475(7) Uani 1 1 d . . . . .
C55 C 0.32469(13) 0.0600(2) 0.69915(12) 0.0636(9) Uani 1 1 d . . . . .
C56 C 0.29625(17) 0.0071(2) 0.71563(15) 0.0797(12) Uani 1 1 d . . . . .
H36 H 0.3132 -0.0326 0.7364 0.096 Uiso 1 1 calc R U . . .
C57 C 0.24557(16) 0.0107(2) 0.70310(14) 0.0730(10) Uani 1 1 d . . . . .
C58 C 0.22130(14) 0.0667(2) 0.67225(13) 0.0692(10) Uani 1 1 d . . . . .
H37 H 0.1858 0.0687 0.6628 0.083 Uiso 1 1 calc R U . . .
C59 C 0.24700(12) 0.1211(2) 0.65424(11) 0.0574(8) Uani 1 1 d . . . . .
C60 C 0.38052(16) 0.0516(3) 0.71423(17) 0.0961(14) Uani 1 1 d . . . . .
H38 H 0.3907 0.0083 0.7360 0.144 Uiso 1 1 calc R U . . .
H39 H 0.3914 0.0384 0.6893 0.144 Uiso 1 1 calc R U . . .
H40 H 0.3959 0.1027 0.7273 0.144 Uiso 1 1 calc R U . . .
C61 C 0.21568(19) -0.0446(3) 0.72242(18) 0.0993(15) Uani 1 1 d . . . . .
H41 H 0.1800 -0.0327 0.7092 0.149 Uiso 1 1 calc R U . . .
H42 H 0.2220 -0.1011 0.7166 0.149 Uiso 1 1 calc R U . . .
H43 H 0.2257 -0.0359 0.7540 0.149 Uiso 1 1 calc R U . . .
C62 C 0.21878(13) 0.1825(3) 0.62171(13) 0.0748(10) Uani 1 1 d . . . . .
H44 H 0.2423 0.2155 0.6125 0.112 Uiso 1 1 calc R U . . .
H45 H 0.1958 0.1549 0.5963 0.112 Uiso 1 1 calc R U . . .
H46 H 0.1998 0.2175 0.6350 0.112 Uiso 1 1 calc R U . . .
C63 C 0.3639(4) 0.5142(7) 0.4881(3) 0.053(3) Uani 0.375(12) 1 d G U P A 1
C64 C 0.3166(4) 0.5229(6) 0.4575(4) 0.062(4) Uani 0.375(12) 1 d G U P A 1
C65 C 0.3092(5) 0.5749(6) 0.4224(4) 0.100(5) Uani 0.375(12) 1 d G U P A 1
H47 H 0.2768 0.5809 0.4015 0.120 Uiso 0.375(12) 1 calc R U P A 1
C66 C 0.3492(6) 0.6183(5) 0.4177(3) 0.088(5) Uani 0.375(12) 1 d G U P A 1
C67 C 0.3966(5) 0.6096(6) 0.4482(3) 0.068(3) Uani 0.375(12) 1 d G U P A 1
H48 H 0.4239 0.6393 0.4451 0.082 Uiso 0.375(12) 1 calc R U P A 1
C68 C 0.4039(4) 0.5576(7) 0.4834(3) 0.059(3) Uani 0.375(12) 1 d G U P A 1
C69 C 0.2731(6) 0.4773(9) 0.4613(7) 0.098(6) Uani 0.375(12) 1 d . U P A 1
H49 H 0.2837 0.4433 0.4874 0.147 Uiso 0.375(12) 1 calc R U P A 1
H50 H 0.2474 0.5154 0.4634 0.147 Uiso 0.375(12) 1 calc R U P A 1
H51 H 0.2592 0.4431 0.4355 0.147 Uiso 0.375(12) 1 calc R U P A 1
C70 C 0.3332(12) 0.6715(11) 0.3783(5) 0.158(9) Uani 0.375(12) 1 d . U P A 1
H52 H 0.2973 0.6644 0.3631 0.237 Uiso 0.375(12) 1 calc R U P A 1
H53 H 0.3399 0.7282 0.3872 0.237 Uiso 0.375(12) 1 calc R U P A 1
H54 H 0.3518 0.6568 0.3587 0.237 Uiso 0.375(12) 1 calc R U P A 1
C71 C 0.4583(5) 0.5536(6) 0.5231(5) 0.077(4) Uani 0.625(12) 1 d . U P A 1
H66 H 0.4564 0.5138 0.5449 0.116 Uiso 0.625(12) 1 calc R U P A 1
H67 H 0.4845 0.5378 0.5111 0.116 Uiso 0.625(12) 1 calc R U P A 1
H68 H 0.4660 0.6070 0.5369 0.116 Uiso 0.625(12) 1 calc R U P A 1
C101 C 0.3786(2) 0.5200(4) 0.48709(16) 0.0446(17) Uani 0.625(12) 1 d G U P A 2
C102 C 0.3364(2) 0.5363(3) 0.45141(16) 0.0550(18) Uani 0.625(12) 1 d G U P A 2
C103 C 0.3397(3) 0.5890(3) 0.41909(15) 0.078(3) Uani 0.625(12) 1 d G U P A 2
H58 H 0.3109 0.6001 0.3947 0.093 Uiso 0.625(12) 1 calc R U P A 2
C104 C 0.3850(4) 0.6256(3) 0.4224(2) 0.079(2) Uani 0.625(12) 1 d G U P A 2
C105 C 0.4271(3) 0.6093(3) 0.4581(2) 0.070(2) Uani 0.625(12) 1 d G U P A 2
H59 H 0.4581 0.6343 0.4604 0.084 Uiso 0.625(12) 1 calc R U P A 2
C106 C 0.4239(2) 0.5565(4) 0.4904(2) 0.059(2) Uani 0.625(12) 1 d G U P A 2
C107 C 0.2879(4) 0.5005(6) 0.4482(3) 0.070(2) Uani 0.625(12) 1 d . U P A 2
H60 H 0.2626 0.5184 0.4211 0.105 Uiso 0.625(12) 1 calc R U P A 2
H61 H 0.2905 0.4413 0.4482 0.105 Uiso 0.625(12) 1 calc R U P A 2
H62 H 0.2782 0.5178 0.4732 0.105 Uiso 0.625(12) 1 calc R U P A 2
C108 C 0.3858(6) 0.6832(5) 0.3854(3) 0.129(5) Uani 0.625(12) 1 d . U P A 2
H63 H 0.3524 0.6860 0.3636 0.193 Uiso 0.625(12) 1 calc R U P A 2
H64 H 0.3961 0.7373 0.3973 0.193 Uiso 0.625(12) 1 calc R U P A 2
H65 H 0.4096 0.6629 0.3716 0.193 Uiso 0.625(12) 1 calc R U P A 2
C109 C 0.4744(8) 0.5329(15) 0.5310(8) 0.085(7) Uani 0.375(12) 1 d . U P A 2
H55 H 0.4656 0.4954 0.5507 0.128 Uiso 0.375(12) 1 calc R U P A 2
H56 H 0.4987 0.5072 0.5195 0.128 Uiso 0.375(12) 1 calc R U P A 2
H57 H 0.4890 0.5821 0.5469 0.128 Uiso 0.375(12) 1 calc R U P A 2
C110 C 0.4727(2) 0.2148(4) 0.2394(3) 0.139(2) Uani 1 1 d . U . . .
H69 H 0.4567 0.2550 0.2532 0.166 Uiso 1 1 calc R U . . .
H70 H 0.4640 0.2282 0.2080 0.166 Uiso 1 1 calc R U . . .
C111 C 0.4569(2) 0.1357(4) 0.2448(3) 0.158(3) Uani 1 1 d . U . . .
H71 H 0.4286 0.1193 0.2191 0.190 Uiso 1 1 calc R U . . .
H72 H 0.4463 0.1328 0.2710 0.190 Uiso 1 1 calc R U . . .
O6 O 0.5000 0.0832(6) 0.2500 0.250(5) Uani 1 2 d S TU P . .
C113 C 0.2358(4) 0.7240(7) 0.0083(4) 0.184(4) Uani 1 1 d . U . . .
H73 H 0.2149 0.7618 0.0186 0.221 Uiso 1 1 calc R U . . .
H74 H 0.2125 0.6990 -0.0184 0.221 Uiso 1 1 calc R U . . .
C115 C 0.2128(5) 0.6079(11) 0.0543(5) 0.291(7) Uani 1 1 d . U . . .
H75 H 0.2351 0.5719 0.0760 0.436 Uiso 1 1 calc R U . . .
H76 H 0.1926 0.6395 0.0680 0.436 Uiso 1 1 calc R U . . .
H77 H 0.1907 0.5756 0.0304 0.436 Uiso 1 1 calc R U . . .
C114 C 0.2441(4) 0.6660(8) 0.0363(4) 0.194(4) Uani 1 1 d . U . . .
H78 H 0.2671 0.6912 0.0630 0.232 Uiso 1 1 calc R U . . .
H79 H 0.2653 0.6285 0.0261 0.232 Uiso 1 1 calc R U . . .
C116 C 0.2437(9) 0.3654(15) 0.0991(7) 0.219(9) Uiso 0.5 1 d D . P . .
C117 C 0.2240(16) 0.2965(19) 0.0820(9) 0.39(2) Uiso 0.5 1 d D . P . .
C118 C 0.2372(6) 0.2402(10) 0.0589(5) 0.153(5) Uiso 0.5 1 d D . P . .
C119 C 0.2183(12) 0.2168(17) 0.0171(7) 0.323(17) Uiso 0.5 1 d D . P . .
C120 C 0.2353(5) 0.2196(9) -0.0149(4) 0.133(4) Uiso 0.5 1 d D . P . .
C121 C 0.2396(6) 0.2007(10) -0.0498(5) 0.144(5) Uiso 0.5 1 d D . P . .
C123 C 0.1345(9) 0.4325(16) 0.1461(8) 0.235(10) Uiso 0.5 1 d D . P . .
C124 C 0.1062(8) 0.3861(14) 0.1648(8) 0.215(8) Uiso 0.5 1 d D . P . .
C125 C 0.0584(8) 0.3690(14) 0.1652(7) 0.215(8) Uiso 0.5 1 d D . P . .
C126 C 0.0306(15) 0.305(2) 0.1752(13) 0.50(3) Uiso 0.5 1 d D . P . .
C127 C -0.0053(9) 0.2918(19) 0.1966(10) 0.309(15) Uiso 0.5 1 d D . P . .
C128 C -0.0124(9) 0.2345(16) 0.2267(7) 0.229(10) Uiso 0.5 1 d D . P . .
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
_geom_angle_site_symmetry_3
N3 Ni1 N2 90.56(9) . .
N3 Ni1 N1 179.12(9) . .
N2 Ni1 N1 90.11(8) . .
N3 Ni1 N4 89.20(8) . .
N2 Ni1 N4 178.14(10) . .
N1 Ni1 N4 90.15(8) . .
C1 N1 C4 105.2(2) . .
C1 N1 Ni1 127.38(17) . .
C4 N1 Ni1 127.35(16) . .
C9 N2 C6 105.2(2) . .
C9 N2 Ni1 127.61(18) . .
C6 N2 Ni1 127.20(16) . .
C14 N3 C11 105.7(2) . .
C14 N3 Ni1 127.61(17) . .
C11 N3 Ni1 126.73(18) . .
C19 N4 C16 105.0(2) . .
C19 N4 Ni1 127.12(17) . .
C16 N4 Ni1 127.72(16) . .
O1 P1 C20 116.01(12) . .
O1 P1 C22 109.01(12) . .
C20 P1 C22 103.26(12) . .
O1 P1 C27 109.94(12) . .
C20 P1 C27 103.71(12) . .
C22 P1 C27 114.92(14) . .
O3 S1 O2 118.29(14) . .
O3 S1 C24 110.80(14) . .
O2 S1 C24 110.78(15) . .
O3 S1 C21 111.87(13) . .
O2 S1 C21 108.98(13) . .
C24 S1 C21 93.32(12) . .
O4 S2 O5 118.19(19) . .
O4 S2 C26 110.28(16) . .
O5 S2 C26 110.32(16) . .
O4 S2 C29 111.64(18) . .
O5 S2 C29 110.88(17) . .
C26 S2 C29 92.60(14) . .
N1 C1 C20 125.8(2) . .
N1 C1 C2 111.5(2) . .
C20 C1 C2 122.2(2) . .
C3 C2 C1 106.4(2) . .
C3 C2 C21 131.7(2) . .
C1 C2 C21 121.6(2) . .
C2 C3 C4 106.6(2) . .
C2 C3 H1 126.7 . .
C4 C3 H1 126.7 . .
C5 C4 N1 125.3(2) . .
C5 C4 C3 124.2(2) . .
N1 C4 C3 110.3(2) . .
C4 C5 C6 121.1(2) . .
C4 C5 C63 122.0(6) . .
C6 C5 C63 116.6(6) . .
C4 C5 C101 117.1(3) . .
C6 C5 C101 120.8(3) . .
N2 C6 C5 126.0(2) . .
N2 C6 C7 110.1(2) . .
C5 C6 C7 123.4(3) . .
C8 C7 C6 107.1(3) . .
C8 C7 H2 126.4 . .
C6 C7 H2 126.4 . .
C7 C8 C9 107.1(2) . .
C7 C8 H3 126.5 . .
C9 C8 H3 126.5 . .
N2 C9 C10 124.7(2) . .
N2 C9 C8 110.4(2) . .
C10 C9 C8 124.8(2) . .
C11 C10 C9 121.0(2) . .
C11 C10 C40 118.4(2) . .
C9 C10 C40 120.4(2) . .
N3 C11 C10 125.9(2) . .
N3 C11 C12 109.7(2) . .
C10 C11 C12 123.6(2) . .
C13 C12 C11 107.8(2) . .
C13 C12 H4 126.1 . .
C11 C12 H4 126.1 . .
C12 C13 C14 105.9(2) . .
C12 C13 H5 127.1 . .
C14 C13 H5 127.1 . .
N3 C14 C15 126.8(2) . .
N3 C14 C13 110.9(2) . .
C15 C14 C13 122.1(3) . .
C16 C15 C14 119.5(2) . .
C16 C15 C54 120.4(2) . .
C14 C15 C54 120.0(2) . .
N4 C16 C15 125.1(2) . .
N4 C16 C17 110.9(2) . .
C15 C16 C17 123.6(2) . .
C18 C17 C16 106.7(2) . .
C18 C17 H6 126.7 . .
C16 C17 H6 126.7 . .
C17 C18 C26 131.6(3) . .
C17 C18 C19 106.2(2) . .
C26 C18 C19 121.9(2) . .
N4 C19 C20 125.5(2) . .
N4 C19 C18 111.1(2) . .
C20 C19 C18 122.7(2) . .
C1 C20 C19 120.4(2) . .
C1 C20 P1 120.30(18) . .
C19 C20 P1 119.25(18) . .
C22 C21 C2 128.3(2) . .
C22 C21 S1 108.49(18) . .
C2 C21 S1 123.15(19) . .
C21 C22 C23 114.6(2) . .
C21 C22 P1 117.62(19) . .
C23 C22 P1 126.17(19) . .
C24 C23 C22 114.5(3) . .
C24 C23 H7 122.7 . .
C22 C23 H7 122.7 . .
C23 C24 C25 132.3(3) . .
C23 C24 S1 109.0(2) . .
C25 C24 S1 118.6(2) . .
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 127.8(3) . .
C27 C26 S2 109.40(19) . .
C18 C26 S2 122.8(2) . .
C26 C27 C28 113.8(3) . .
C26 C27 P1 118.0(2) . .
C28 C27 P1 127.0(2) . .
C29 C28 C27 114.3(3) . .
C29 C28 H11 122.9 . .
C27 C28 H11 122.9 . .
C28 C29 C30 131.7(3) . .
C28 C29 S2 109.9(2) . .
C30 C29 S2 118.4(3) . .
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 . .
C45 C40 C41 119.8(3) . .
C45 C40 C10 122.8(3) . .
C41 C40 C10 117.4(2) . .
C42 C41 C40 120.8(3) . .
C42 C41 H15 119.6 . .
C40 C41 H15 119.6 . .
C41 C42 C43 117.8(3) . .
C41 C42 C50 122.5(3) . .
C43 C42 C50 119.7(2) . .
C44 C43 C42 123.3(3) . .
C44 C43 H16 118.4 . .
C42 C43 H16 118.4 . .
C43 C44 C45 117.3(3) . .
C43 C44 C46 123.8(2) . .
C45 C44 C46 118.9(3) . .
C40 C45 C44 121.0(3) . .
C40 C45 H17 119.5 . .
C44 C45 H17 119.5 . .
C48 C46 C47 109.6(3) . .
C48 C46 C44 109.3(3) . .
C47 C46 C44 109.6(3) . .
C48 C46 C49 109.2(3) . .
C47 C46 C49 108.0(3) . .
C44 C46 C49 111.1(3) . .
C46 C47 H18 109.5 . .
C46 C47 H19 109.5 . .
H18 C47 H19 109.5 . .
C46 C47 H20 109.5 . .
H18 C47 H20 109.5 . .
H19 C47 H20 109.5 . .
C46 C48 H21 109.5 . .
C46 C48 H22 109.5 . .
H21 C48 H22 109.5 . .
C46 C48 H23 109.5 . .
H21 C48 H23 109.5 . .
H22 C48 H23 109.5 . .
C46 C49 H24 109.5 . .
C46 C49 H25 109.5 . .
H24 C49 H25 109.5 . .
C46 C49 H26 109.5 . .
H24 C49 H26 109.5 . .
H25 C49 H26 109.5 . .
C53 C50 C52 108.6(3) . .
C53 C50 C51 108.8(3) . .
C52 C50 C51 110.2(3) . .
C53 C50 C42 112.4(3) . .
C52 C50 C42 108.6(3) . .
C51 C50 C42 108.2(3) . .
C50 C51 H27 109.5 . .
C50 C51 H28 109.5 . .
H27 C51 H28 109.5 . .
C50 C51 H29 109.5 . .
H27 C51 H29 109.5 . .
H28 C51 H29 109.5 . .
C50 C52 H30 109.5 . .
C50 C52 H31 109.5 . .
H30 C52 H31 109.5 . .
C50 C52 H32 109.5 . .
H30 C52 H32 109.5 . .
H31 C52 H32 109.5 . .
C50 C53 H33 109.5 . .
C50 C53 H34 109.5 . .
H33 C53 H34 109.5 . .
C50 C53 H35 109.5 . .
H33 C53 H35 109.5 . .
H34 C53 H35 109.5 . .
C55 C54 C59 121.1(3) . .
C55 C54 C15 120.9(3) . .
C59 C54 C15 118.0(3) . .
C54 C55 C56 117.8(3) . .
C54 C55 C60 122.7(3) . .
C56 C55 C60 119.5(3) . .
C57 C56 C55 122.7(4) . .
C57 C56 H36 118.7 . .
C55 C56 H36 118.7 . .
C56 C57 C58 118.4(3) . .
C56 C57 C61 121.9(4) . .
C58 C57 C61 119.7(4) . .
C57 C58 C59 122.3(3) . .
C57 C58 H37 118.9 . .
C59 C58 H37 118.9 . .
C58 C59 C54 117.8(3) . .
C58 C59 C62 120.0(3) . .
C54 C59 C62 122.1(3) . .
C55 C60 H38 109.5 . .
C55 C60 H39 109.5 . .
H38 C60 H39 109.5 . .
C55 C60 H40 109.5 . .
H38 C60 H40 109.5 . .
H39 C60 H40 109.5 . .
C57 C61 H41 109.5 . .
C57 C61 H42 109.5 . .
H41 C61 H42 109.5 . .
C57 C61 H43 109.5 . .
H41 C61 H43 109.5 . .
H42 C61 H43 109.5 . .
C59 C62 H44 109.5 . .
C59 C62 H45 109.5 . .
H44 C62 H45 109.5 . .
C59 C62 H46 109.5 . .
H44 C62 H46 109.5 . .
H45 C62 H46 109.5 . .
C64 C63 C68 120.0 . .
C64 C63 C5 123.6(6) . .
C68 C63 C5 116.0(6) . .
C65 C64 C63 120.0 . .
C65 C64 C69 118.4(8) . .
C63 C64 C69 121.6(8) . .
C64 C65 C66 120.0 . .
C64 C65 H47 120.0 . .
C66 C65 H47 120.0 . .
C67 C66 C65 120.0 . .
C67 C66 C70 128.5(13) . .
C65 C66 C70 111.5(13) . .
C66 C67 C68 120.0 . .
C66 C67 H48 120.0 . .
C68 C67 H48 120.0 . .
C67 C68 C63 120.0 . .
C67 C68 C71 121.1(7) . .
C63 C68 C71 118.6(7) . .
C64 C69 H49 109.5 . .
C64 C69 H50 109.5 . .
H49 C69 H50 109.5 . .
C64 C69 H51 109.5 . .
H49 C69 H51 109.5 . .
H50 C69 H51 109.5 . .
C66 C70 H52 109.5 . .
C66 C70 H53 109.5 . .
H52 C70 H53 109.5 . .
C66 C70 H54 109.5 . .
H52 C70 H54 109.5 . .
H53 C70 H54 109.5 . .
C68 C71 H66 109.5 . .
C68 C71 H67 109.5 . .
H66 C71 H67 109.5 . .
C68 C71 H68 109.5 . .
H66 C71 H68 109.5 . .
H67 C71 H68 109.5 . .
C102 C101 C106 120.0 . .
C102 C101 C5 119.9(3) . .
C106 C101 C5 120.0(3) . .
C101 C102 C103 120.0 . .
C101 C102 C107 120.6(5) . .
C103 C102 C107 119.4(5) . .
C104 C103 C102 120.0 . .
C104 C103 H58 120.0 . .
C102 C103 H58 120.0 . .
C105 C104 C103 120.0 . .
C105 C104 C108 122.8(7) . .
C103 C104 C108 117.2(7) . .
C106 C105 C104 120.0 . .
C106 C105 H59 120.0 . .
C104 C105 H59 120.0 . .
C105 C106 C101 120.0 . .
C105 C106 C109 119.9(9) . .
C101 C106 C109 120.0(9) . .
C102 C107 H60 109.5 . .
C102 C107 H61 109.5 . .
H60 C107 H61 109.5 . .
C102 C107 H62 109.5 . .
H60 C107 H62 109.5 . .
H61 C107 H62 109.5 . .
C104 C108 H63 109.5 . .
C104 C108 H64 109.5 . .
H63 C108 H64 109.5 . .
C104 C108 H65 109.5 . .
H63 C108 H65 109.5 . .
H64 C108 H65 109.5 . .
C106 C109 H55 109.5 . .
C106 C109 H56 109.5 . .
H55 C109 H56 109.5 . .
C106 C109 H57 109.5 . .
H55 C109 H57 109.5 . .
H56 C109 H57 109.5 . .
C111 C110 C110 105.5(4) . 2_655
C111 C110 H69 110.6 . .
C110 C110 H69 110.6 2_655 .
C111 C110 H70 110.6 . .
C110 C110 H70 110.6 2_655 .
H69 C110 H70 108.8 . .
C110 C111 O6 106.2(6) . .
C110 C111 H71 110.5 . .
O6 C111 H71 110.5 . .
C110 C111 H72 110.5 . .
O6 C111 H72 110.5 . .
H71 C111 H72 108.7 . .
C111 O6 C111 107.1(8) 2_655 .
C114 C113 C113 137.0(15) . 7_565
C114 C113 H73 102.9 . .
C113 C113 H73 102.9 7_565 .
C114 C113 H74 102.9 . .
C113 C113 H74 102.9 7_565 .
H73 C113 H74 105.1 . .
C114 C115 H75 109.5 . .
C114 C115 H76 109.5 . .
H75 C115 H76 109.5 . .
C114 C115 H77 109.5 . .
H75 C115 H77 109.5 . .
H76 C115 H77 109.5 . .
C113 C114 C115 137.2(12) . .
C113 C114 H78 102.8 . .
C115 C114 H78 102.8 . .
C113 C114 H79 102.8 . .
C115 C114 H79 102.8 . .
H78 C114 H79 105.0 . .
C116 C117 C118 134(3) . .
C116 C117 C121 89(2) . 7
C118 C117 C121 47.7(12) . 7
C121 C118 C117 81.6(18) 7 .
C121 C118 C119 93.1(16) 7 .
C117 C118 C119 133(3) . .
C121 C118 C120 37.4(9) 7 7
C117 C118 C120 115.4(18) . 7
C119 C118 C120 58.8(12) . 7
C120 C119 C118 133(3) . .
C120 C119 C120 56.2(15) . 7
C118 C119 C120 78.9(15) . 7
C120 C119 C121 95.4(18) . 7
C118 C119 C121 41.9(10) . 7
C120 C119 C121 39.2(6) 7 7
C121 C120 C119 157.4(19) . .
C121 C120 C120 125.8(18) . 7
C119 C120 C120 76.8(16) . 7
C121 C120 C119 78.8(13) . 7
C119 C120 C119 123.8(15) . 7
C120 C120 C119 47.0(8) 7 7
C121 C120 C118 39.0(10) . 7
C119 C120 C118 161.9(17) . 7
C120 C120 C118 88.4(12) 7 7
C119 C120 C118 42.4(8) 7 7
C120 C121 C118 103.6(17) . 7
C120 C121 C117 146.4(19) . 7
C118 C121 C117 50.8(11) 7 7
C120 C121 C119 62.0(13) . 7
C118 C121 C119 45.1(9) 7 7
C117 C121 C119 85.8(14) 7 7
C123 C124 C125 146(2) . .
C124 C125 C126 140(3) . .
C125 C126 C127 140(4) . .
C126 C127 C128 136(3) . .
C127 C128 C128 126(2) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 1.915(2) .
Ni1 N2 1.922(2) .
Ni1 N1 1.924(2) .
Ni1 N4 1.925(2) .
N1 C1 1.350(3) .
N1 C4 1.395(3) .
N2 C9 1.377(3) .
N2 C6 1.379(3) .
N3 C14 1.362(3) .
N3 C11 1.379(3) .
N4 C19 1.360(3) .
N4 C16 1.382(3) .
P1 O1 1.482(2) .
P1 C20 1.788(2) .
P1 C22 1.793(3) .
P1 C27 1.793(3) .
S1 O3 1.423(2) .
S1 O2 1.433(2) .
S1 C24 1.776(3) .
S1 C21 1.783(2) .
S2 O4 1.438(3) .
S2 O5 1.443(3) .
S2 C26 1.772(3) .
S2 C29 1.777(3) .
C1 C20 1.390(3) .
C1 C2 1.442(3) .
C2 C3 1.363(4) .
C2 C21 1.443(3) .
C3 C4 1.435(3) .
C3 H1 0.9500 .
C4 C5 1.380(3) .
C5 C6 1.396(4) .
C5 C63 1.401(8) .
C5 C101 1.555(4) .
C6 C7 1.437(4) .
C7 C8 1.345(4) .
C7 H2 0.9500 .
C8 C9 1.434(4) .
C8 H3 0.9500 .
C9 C10 1.410(4) .
C10 C11 1.390(4) .
C10 C40 1.496(3) .
C11 C12 1.430(4) .
C12 C13 1.353(4) .
C12 H4 0.9500 .
C13 C14 1.441(4) .
C13 H5 0.9500 .
C14 C15 1.400(4) .
C15 C16 1.388(3) .
C15 C54 1.487(4) .
C16 C17 1.426(4) .
C17 C18 1.365(4) .
C17 H6 0.9500 .
C18 C26 1.439(4) .
C18 C19 1.443(4) .
C19 C20 1.395(3) .
C21 C22 1.341(4) .
C22 C23 1.477(3) .
C23 C24 1.333(4) .
C23 H7 0.9500 .
C24 C25 1.493(4) .
C25 H8 0.9800 .
C25 H9 0.9800 .
C25 H10 0.9800 .
C26 C27 1.342(4) .
C27 C28 1.482(4) .
C28 C29 1.319(4) .
C28 H11 0.9500 .
C29 C30 1.518(4) .
C30 H12 0.9800 .
C30 H13 0.9800 .
C30 H14 0.9800 .
C40 C45 1.376(4) .
C40 C41 1.409(4) .
C41 C42 1.374(4) .
C41 H15 0.9500 .
C42 C43 1.406(4) .
C42 C50 1.547(4) .
C43 C44 1.377(4) .
C43 H16 0.9500 .
C44 C45 1.410(4) .
C44 C46 1.541(4) .
C45 H17 0.9500 .
C46 C48 1.521(5) .
C46 C47 1.530(5) .
C46 C49 1.544(4) .
C47 H18 0.9800 .
C47 H19 0.9800 .
C47 H20 0.9800 .
C48 H21 0.9800 .
C48 H22 0.9800 .
C48 H23 0.9800 .
C49 H24 0.9800 .
C49 H25 0.9800 .
C49 H26 0.9800 .
C50 C53 1.521(5) .
C50 C52 1.523(4) .
C50 C51 1.526(5) .
C51 H27 0.9800 .
C51 H28 0.9800 .
C51 H29 0.9800 .
C52 H30 0.9800 .
C52 H31 0.9800 .
C52 H32 0.9800 .
C53 H33 0.9800 .
C53 H34 0.9800 .
C53 H35 0.9800 .
C54 C55 1.385(5) .
C54 C59 1.402(4) .
C55 C56 1.407(5) .
C55 C60 1.501(5) .
C56 C57 1.359(6) .
C56 H36 0.9500 .
C57 C58 1.372(6) .
C57 C61 1.514(5) .
C58 C59 1.399(4) .
C58 H37 0.9500 .
C59 C62 1.494(5) .
C60 H38 0.9800 .
C60 H39 0.9800 .
C60 H40 0.9800 .
C61 H41 0.9800 .
C61 H42 0.9800 .
C61 H43 0.9800 .
C62 H44 0.9800 .
C62 H45 0.9800 .
C62 H46 0.9800 .
C63 C64 1.3900 .
C63 C68 1.3900 .
C64 C65 1.3900 .
C64 C69 1.482(18) .
C65 C66 1.3900 .
C65 H47 0.9500 .
C66 C67 1.3900 .
C66 C70 1.496(15) .
C67 C68 1.3900 .
C67 H48 0.9500 .
C68 C71 1.654(19) .
C69 H49 0.9800 .
C69 H50 0.9800 .
C69 H51 0.9800 .
C70 H52 0.9800 .
C70 H53 0.9800 .
C70 H54 0.9800 .
C71 H66 0.9800 .
C71 H67 0.9800 .
C71 H68 0.9800 .
C101 C102 1.3900 .
C101 C106 1.3900 .
C102 C103 1.3900 .
C102 C107 1.469(10) .
C103 C104 1.3900 .
C103 H58 0.9500 .
C104 C105 1.3900 .
C104 C108 1.541(7) .
C105 C106 1.3900 .
C105 H59 0.9500 .
C106 C109 1.64(3) .
C107 H60 0.9800 .
C107 H61 0.9800 .
C107 H62 0.9800 .
C108 H63 0.9800 .
C108 H64 0.9800 .
C108 H65 0.9800 .
C109 H55 0.9800 .
C109 H56 0.9800 .
C109 H57 0.9800 .
C110 C111 1.411(8) .
C110 C110 1.474(12) 2_655
C110 H69 0.9900 .
C110 H70 0.9900 .
C111 O6 1.461(8) .
C111 H71 0.9900 .
C111 H72 0.9900 .
O6 C111 1.461(8) 2_655
C113 C114 1.288(14) .
C113 C113 1.40(2) 7_565
C113 H73 0.9900 .
C113 H74 0.9900 .
C115 C114 1.547(17) .
C115 H75 0.9800 .
C115 H76 0.9800 .
C115 H77 0.9800 .
C114 H78 0.9900 .
C114 H79 0.9900 .
C116 C117 1.31(2) .
C117 C118 1.32(2) .
C117 C121 1.69(3) 7
C118 C121 1.265(19) 7
C118 C119 1.341(18) .
C118 C120 1.95(2) 7
C119 C120 1.279(18) .
C119 C120 1.70(3) 7
C119 C121 1.89(3) 7
C120 C121 1.220(13) .
C120 C120 1.45(3) 7
C120 C119 1.70(3) 7
C120 C118 1.95(2) 7
C121 C118 1.265(19) 7
C121 C117 1.69(3) 7
C121 C119 1.89(3) 7
C123 C124 1.383(14) .
C124 C125 1.388(14) .
C125 C126 1.415(17) .
C126 C127 1.423(18) .
C127 C128 1.423(17) .
C128 C128 1.44(4) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 N1 C1 C20 -173.0(3) . .
Ni1 N1 C1 C20 3.9(4) . .
C4 N1 C1 C2 -0.9(3) . .
Ni1 N1 C1 C2 176.13(17) . .
N1 C1 C2 C3 0.0(3) . .
C20 C1 C2 C3 172.5(3) . .
N1 C1 C2 C21 -174.4(2) . .
C20 C1 C2 C21 -1.9(4) . .
C1 C2 C3 C4 0.8(3) . .
C21 C2 C3 C4 174.4(3) . .
C1 N1 C4 C5 -173.0(3) . .
Ni1 N1 C4 C5 10.0(4) . .
C1 N1 C4 C3 1.4(3) . .
Ni1 N1 C4 C3 -175.59(17) . .
C2 C3 C4 C5 173.1(3) . .
C2 C3 C4 N1 -1.4(3) . .
N1 C4 C5 C6 5.2(4) . .
C3 C4 C5 C6 -168.5(3) . .
N1 C4 C5 C63 -168.8(6) . .
C3 C4 C5 C63 17.5(7) . .
N1 C4 C5 C101 173.8(3) . .
C3 C4 C5 C101 0.1(5) . .
C9 N2 C6 C5 171.7(3) . .
Ni1 N2 C6 C5 -7.8(4) . .
C9 N2 C6 C7 -0.9(3) . .
Ni1 N2 C6 C7 179.58(19) . .
C4 C5 C6 N2 -6.4(4) . .
C63 C5 C6 N2 167.9(6) . .
C101 C5 C6 N2 -174.5(3) . .
C4 C5 C6 C7 165.4(3) . .
C63 C5 C6 C7 -20.3(6) . .
C101 C5 C6 C7 -2.8(5) . .
N2 C6 C7 C8 2.7(4) . .
C5 C6 C7 C8 -170.2(3) . .
C6 C7 C8 C9 -3.2(4) . .
C6 N2 C9 C10 175.1(3) . .
Ni1 N2 C9 C10 -5.4(4) . .
C6 N2 C9 C8 -1.1(3) . .
Ni1 N2 C9 C8 178.43(19) . .
C7 C8 C9 N2 2.8(4) . .
C7 C8 C9 C10 -173.4(3) . .
N2 C9 C10 C11 -9.2(4) . .
C8 C9 C10 C11 166.4(3) . .
N2 C9 C10 C40 175.0(3) . .
C8 C9 C10 C40 -9.4(4) . .
C14 N3 C11 C10 -168.9(3) . .
Ni1 N3 C11 C10 11.6(4) . .
C14 N3 C11 C12 1.2(3) . .
Ni1 N3 C11 C12 -178.26(19) . .
C9 C10 C11 N3 6.1(4) . .
C40 C10 C11 N3 -178.1(3) . .
C9 C10 C11 C12 -162.7(3) . .
C40 C10 C11 C12 13.1(4) . .
N3 C11 C12 C13 -2.5(3) . .
C10 C11 C12 C13 167.9(3) . .
C11 C12 C13 C14 2.6(3) . .
C11 N3 C14 C15 -175.0(3) . .
Ni1 N3 C14 C15 4.4(4) . .
C11 N3 C14 C13 0.5(3) . .
Ni1 N3 C14 C13 179.92(19) . .
C12 C13 C14 N3 -2.0(4) . .
C12 C13 C14 C15 173.7(3) . .
N3 C14 C15 C16 10.9(5) . .
C13 C14 C15 C16 -164.2(3) . .
N3 C14 C15 C54 -172.3(3) . .
C13 C14 C15 C54 12.6(4) . .
C19 N4 C16 C15 170.8(3) . .
Ni1 N4 C16 C15 -13.1(4) . .
C19 N4 C16 C17 -2.6(3) . .
Ni1 N4 C16 C17 173.5(2) . .
C14 C15 C16 N4 -6.3(4) . .
C54 C15 C16 N4 176.9(3) . .
C14 C15 C16 C17 166.3(3) . .
C54 C15 C16 C17 -10.5(4) . .
N4 C16 C17 C18 2.9(3) . .
C15 C16 C17 C18 -170.6(3) . .
C16 C17 C18 C26 -176.1(3) . .
C16 C17 C18 C19 -1.9(3) . .
C16 N4 C19 C20 172.3(3) . .
Ni1 N4 C19 C20 -3.9(4) . .
C16 N4 C19 C18 1.4(3) . .
Ni1 N4 C19 C18 -174.81(19) . .
C17 C18 C19 N4 0.4(3) . .
C26 C18 C19 N4 175.3(3) . .
C17 C18 C19 C20 -170.8(3) . .
C26 C18 C19 C20 4.1(4) . .
N1 C1 C20 C19 13.9(4) . .
C2 C1 C20 C19 -157.5(3) . .
N1 C1 C20 P1 -169.0(2) . .
C2 C1 C20 P1 19.6(4) . .
N4 C19 C20 C1 -13.9(4) . .
C18 C19 C20 C1 156.1(3) . .
N4 C19 C20 P1 169.0(2) . .
C18 C19 C20 P1 -21.1(4) . .
O1 P1 C20 C1 90.7(2) . .
C22 P1 C20 C1 -28.4(3) . .
C27 P1 C20 C1 -148.6(2) . .
O1 P1 C20 C19 -92.1(2) . .
C22 P1 C20 C19 148.7(2) . .
C27 P1 C20 C19 28.5(3) . .
C3 C2 C21 C22 -174.5(3) . .
C1 C2 C21 C22 -1.8(5) . .
C3 C2 C21 S1 9.1(4) . .
C1 C2 C21 S1 -178.2(2) . .
O3 S1 C21 C22 115.9(2) . .
O2 S1 C21 C22 -111.4(2) . .
C24 S1 C21 C22 1.9(2) . .
O3 S1 C21 C2 -67.1(3) . .
O2 S1 C21 C2 65.6(3) . .
C24 S1 C21 C2 178.9(2) . .
C2 C21 C22 C23 -178.9(3) . .
S1 C21 C22 C23 -2.1(3) . .
C2 C21 C22 P1 -12.6(4) . .
S1 C21 C22 P1 164.21(15) . .
O1 P1 C22 C21 -99.5(2) . .
C20 P1 C22 C21 24.4(3) . .
C27 P1 C22 C21 136.6(2) . .
O1 P1 C22 C23 65.0(3) . .
C20 P1 C22 C23 -171.1(3) . .
C27 P1 C22 C23 -58.9(3) . .
C21 C22 C23 C24 1.3(4) . .
P1 C22 C23 C24 -163.6(3) . .
C22 C23 C24 C25 178.5(4) . .
C22 C23 C24 S1 0.2(4) . .
O3 S1 C24 C23 -116.1(3) . .
O2 S1 C24 C23 110.5(3) . .
C21 S1 C24 C23 -1.2(3) . .
O3 S1 C24 C25 65.4(3) . .
O2 S1 C24 C25 -68.0(3) . .
C21 S1 C24 C25 -179.7(3) . .
C17 C18 C26 C27 174.1(3) . .
C19 C18 C26 C27 0.7(5) . .
C17 C18 C26 S2 -5.9(5) . .
C19 C18 C26 S2 -179.3(2) . .
O4 S2 C26 C27 -114.9(3) . .
O5 S2 C26 C27 112.8(3) . .
C29 S2 C26 C27 -0.6(3) . .
O4 S2 C26 C18 65.1(3) . .
O5 S2 C26 C18 -67.2(3) . .
C29 S2 C26 C18 179.4(3) . .
C18 C26 C27 C28 -179.4(3) . .
S2 C26 C27 C28 0.6(3) . .
C18 C26 C27 P1 12.3(5) . .
S2 C26 C27 P1 -167.70(16) . .
O1 P1 C27 C26 100.7(2) . .
C20 P1 C27 C26 -23.9(3) . .
C22 P1 C27 C26 -135.9(2) . .
O1 P1 C27 C28 -65.9(3) . .
C20 P1 C27 C28 169.5(3) . .
C22 P1 C27 C28 57.5(3) . .
C26 C27 C28 C29 -0.3(4) . .
P1 C27 C28 C29 166.8(3) . .
C27 C28 C29 C30 -178.5(4) . .
C27 C28 C29 S2 -0.2(4) . .
O4 S2 C29 C28 113.5(3) . .
O5 S2 C29 C28 -112.4(3) . .
C26 S2 C29 C28 0.5(3) . .
O4 S2 C29 C30 -67.9(4) . .
O5 S2 C29 C30 66.1(4) . .
C26 S2 C29 C30 179.1(3) . .
C11 C10 C40 C45 -117.2(3) . .
C9 C10 C40 C45 58.7(4) . .
C11 C10 C40 C41 60.6(4) . .
C9 C10 C40 C41 -123.6(3) . .
C45 C40 C41 C42 0.7(4) . .
C10 C40 C41 C42 -177.1(3) . .
C40 C41 C42 C43 -1.5(4) . .
C40 C41 C42 C50 178.6(3) . .
C41 C42 C43 C44 0.7(5) . .
C50 C42 C43 C44 -179.3(3) . .
C42 C43 C44 C45 0.8(5) . .
C42 C43 C44 C46 -179.5(3) . .
C41 C40 C45 C44 0.9(4) . .
C10 C40 C45 C44 178.6(3) . .
C43 C44 C45 C40 -1.7(4) . .
C46 C44 C45 C40 178.7(3) . .
C43 C44 C46 C48 121.5(3) . .
C45 C44 C46 C48 -58.8(4) . .
C43 C44 C46 C47 -118.3(3) . .
C45 C44 C46 C47 61.3(4) . .
C43 C44 C46 C49 1.0(5) . .
C45 C44 C46 C49 -179.4(3) . .
C41 C42 C50 C53 -2.5(4) . .
C43 C42 C50 C53 177.6(3) . .
C41 C42 C50 C52 -122.6(3) . .
C43 C42 C50 C52 57.5(4) . .
C41 C42 C50 C51 117.8(3) . .
C43 C42 C50 C51 -62.1(3) . .
C16 C15 C54 C55 77.2(4) . .
C14 C15 C54 C55 -99.6(3) . .
C16 C15 C54 C59 -103.5(3) . .
C14 C15 C54 C59 79.8(4) . .
C59 C54 C55 C56 0.3(5) . .
C15 C54 C55 C56 179.6(3) . .
C59 C54 C55 C60 178.3(4) . .
C15 C54 C55 C60 -2.4(5) . .
C54 C55 C56 C57 -1.2(6) . .
C60 C55 C56 C57 -179.3(4) . .
C55 C56 C57 C58 1.8(6) . .
C55 C56 C57 C61 -177.7(4) . .
C56 C57 C58 C59 -1.5(6) . .
C61 C57 C58 C59 178.0(3) . .
C57 C58 C59 C54 0.6(5) . .
C57 C58 C59 C62 -178.2(3) . .
C55 C54 C59 C58 0.0(4) . .
C15 C54 C59 C58 -179.4(3) . .
C55 C54 C59 C62 178.8(3) . .
C15 C54 C59 C62 -0.5(4) . .
C4 C5 C63 C64 83.4(9) . .
C6 C5 C63 C64 -90.9(9) . .
C4 C5 C63 C68 -90.0(6) . .
C6 C5 C63 C68 95.8(6) . .
C68 C63 C64 C65 0.0 . .
C5 C63 C64 C65 -173.1(11) . .
C68 C63 C64 C69 179.6(12) . .
C5 C63 C64 C69 6.6(13) . .
C63 C64 C65 C66 0.0 . .
C69 C64 C65 C66 -179.7(12) . .
C64 C65 C66 C67 0.0 . .
C64 C65 C66 C70 -179.2(12) . .
C65 C66 C67 C68 0.0 . .
C70 C66 C67 C68 179.0(14) . .
C66 C67 C68 C63 0.0 . .
C66 C67 C68 C71 -173.0(11) . .
C64 C63 C68 C67 0.0 . .
C5 C63 C68 C67 173.6(10) . .
C64 C63 C68 C71 173.2(11) . .
C5 C63 C68 C71 -13.2(8) . .
C4 C5 C101 C102 90.9(4) . .
C6 C5 C101 C102 -100.4(4) . .
C4 C5 C101 C106 -85.4(4) . .
C6 C5 C101 C106 83.2(4) . .
C106 C101 C102 C103 0.0 . .
C5 C101 C102 C103 -176.3(5) . .
C106 C101 C102 C107 -177.8(6) . .
C5 C101 C102 C107 5.9(6) . .
C101 C102 C103 C104 0.0 . .
C107 C102 C103 C104 177.8(6) . .
C102 C103 C104 C105 0.0 . .
C102 C103 C104 C108 179.9(6) . .
C103 C104 C105 C106 0.0 . .
C108 C104 C105 C106 -179.9(6) . .
C104 C105 C106 C101 0.0 . .
C104 C105 C106 C109 176.2(10) . .
C102 C101 C106 C105 0.0 . .
C5 C101 C106 C105 176.3(5) . .
C102 C101 C106 C109 -176.2(10) . .
C5 C101 C106 C109 0.2(10) . .
C110 C110 C111 O6 -25.3(10) 2_655 .
C110 C111 O6 C111 10.0(4) . 2_655
C113 C113 C114 C115 -179.4(17) 7_565 .
C116 C117 C118 C121 -24(4) . 7
C116 C117 C118 C119 -110(5) . .
C121 C117 C118 C119 -86(3) 7 .
C116 C117 C118 C120 -40(5) . 7
C121 C117 C118 C120 -16.3(15) 7 7
C121 C118 C119 C120 33(4) 7 .
C117 C118 C119 C120 114(4) . .
C120 C118 C119 C120 18(3) 7 .
C121 C118 C119 C120 15.6(15) 7 7
C117 C118 C119 C120 97(3) . 7
C117 C118 C119 C121 81(3) . 7
C120 C118 C119 C121 -15.6(15) 7 7
C118 C119 C120 C121 156(4) . .
C120 C119 C120 C121 177(6) 7 .
C121 C119 C120 C121 178(5) 7 .
C118 C119 C120 C120 -21(4) . 7
C121 C119 C120 C120 0.7(16) 7 7
C118 C119 C120 C119 -21(4) . 7
C120 C119 C120 C119 -0.002(2) 7 7
C121 C119 C120 C119 0.7(16) 7 7
C118 C119 C120 C118 -56(9) . 7
C120 C119 C120 C118 -35(6) 7 7
C121 C119 C120 C118 -35(7) 7 7
C119 C120 C121 C118 165(6) . 7
C120 C120 C121 C118 -19(3) 7 7
C119 C120 C121 C118 -17.7(17) 7 7
C119 C120 C121 C117 -160(5) . 7
C120 C120 C121 C117 17(5) 7 7
C119 C120 C121 C117 18(4) 7 7
C118 C120 C121 C117 36(3) 7 7
C119 C120 C121 C119 -178(5) . 7
C120 C120 C121 C119 -1(2) 7 7
C118 C120 C121 C119 17.7(17) 7 7
C123 C124 C125 C126 154(4) . .
C124 C125 C126 C127 137(5) . .
C125 C126 C127 C128 -135(5) . .
C126 C127 C128 C128 80(6) . 2
