#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/20/1512093.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_1512093
loop_
_publ_author_name
'Futagoishi, Tsukasa'
'Murata, Michihisa'
'Wakamiya, Atsushi'
'Sasamori, Takahiro'
'Murata, Yasujiro'
_publ_section_title
;
 Expansion of Orifices of Open C60 Derivatives and Formation of an Open
 C59S Derivative by Reaction with Sulfur.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2750
_journal_page_last               2753
_journal_paper_doi               10.1021/ol401083c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C112 H62 N4 Ni0.5 O5 S'
_chemical_formula_weight         1605.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.967(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1633(15)
_cell_length_b                   14.5957(13)
_cell_length_c                   31.045(3)
_cell_measurement_temperature    100(2)
_cell_volume                     7547.2(12)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APAX'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31438
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_correction_T_min  0.9463
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         13260
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0721P)²+0.9958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                9305
_reflns_number_total             13260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol401083c_si_001.cif
_cod_data_source_block           17S
_cod_original_cell_volume        7547.1(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C112 H62 N4 Ni0.50 O5 S'
_cod_database_code               1512093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C6 C 0.22454(16) 0.0400(2) 0.13568(10) 0.0307(7) Uani 1 1 d . . .
C5 C 0.18832(15) 0.0612(2) 0.08879(9) 0.0274(7) Uani 1 1 d . . .
C4 C 0.20191(16) 0.0274(2) 0.04958(10) 0.0304(7) Uani 1 1 d . . .
S1 S 0.27398(4) -0.05926(5) 0.05255(3) 0.03373(19) Uani 1 1 d . . .
C3 C 0.33126(17) 0.00172(19) 0.02173(10) 0.0322(7) Uani 1 1 d . . .
C2 C 0.40943(17) 0.02504(19) 0.04160(10) 0.0298(7) Uani 1 1 d . . .
C1 C 0.44420(16) 0.0458(2) 0.09090(10) 0.0300(7) Uani 1 1 d . . .
C16 C 0.49141(15) 0.1351(2) 0.09004(9) 0.0277(7) Uani 1 1 d . . .
C15 C 0.49107(15) 0.2150(2) 0.11460(9) 0.0251(6) Uani 1 1 d . . .
C14 C 0.47266(15) 0.2150(2) 0.15926(9) 0.0256(6) Uani 1 1 d . . .
C13 C 0.43493(15) 0.30256(19) 0.17422(8) 0.0228(6) Uani 1 1 d . . .
C12 C 0.37732(16) 0.27769(19) 0.20184(9) 0.0261(6) Uani 1 1 d . . .
H12 H 0.3968 0.2408 0.2274 0.031 Uiso 1 1 calc R . .
C11 C 0.30161(15) 0.30365(19) 0.19300(9) 0.0256(6) Uani 1 1 d . . .
H11 H 0.2716 0.2882 0.2140 0.031 Uiso 1 1 calc R . .
C10 C 0.25897(15) 0.35556(19) 0.15258(9) 0.0242(6) Uani 1 1 d . . .
C9 C 0.19724(15) 0.29574(19) 0.12092(9) 0.0235(6) Uani 1 1 d . . .
C8 C 0.18675(15) 0.2031(2) 0.12708(9) 0.0257(6) Uani 1 1 d . . .
C7 C 0.21730(15) 0.1312(2) 0.16180(9) 0.0285(7) Uani 1 1 d . . .
C17 C 0.31655(15) 0.38646(18) 0.12525(8) 0.0210(6) Uani 1 1 d . . .
C18 C 0.39532(15) 0.35919(18) 0.13438(8) 0.0222(6) Uani 1 1 d . . .
C19 C 0.44328(15) 0.37601(18) 0.10277(8) 0.0222(6) Uani 1 1 d . . .
C23 C 0.49501(14) 0.30356(19) 0.09370(9) 0.0234(6) Uani 1 1 d . . .
C22 C 0.28156(15) 0.43480(18) 0.08482(9) 0.0227(6) Uani 1 1 d . . .
C28 C 0.15225(15) 0.1481(2) 0.08885(9) 0.0258(6) Uani 1 1 d . . .
C25 C 0.16130(14) 0.33630(19) 0.07746(9) 0.0229(6) Uani 1 1 d . . .
C27 C 0.11179(15) 0.18651(19) 0.05016(9) 0.0247(6) Uani 1 1 d . . .
C26 C 0.10950(15) 0.2832(2) 0.04542(9) 0.0260(6) Uani 1 1 d . . .
C24 C 0.19942(15) 0.41386(19) 0.06136(9) 0.0236(6) Uani 1 1 d . . .
C29 C 0.11509(16) 0.1451(2) 0.00900(9) 0.0286(7) Uani 1 1 d . . .
C30 C 0.16956(16) 0.07445(19) 0.00794(9) 0.0290(7) Uani 1 1 d . . .
C21 C 0.33387(16) 0.47288(18) 0.06166(9) 0.0246(6) Uani 1 1 d . . .
C20 C 0.41622(15) 0.44205(19) 0.07078(9) 0.0240(6) Uani 1 1 d . . .
C36 C 0.50403(16) 0.1423(2) 0.04625(9) 0.0294(7) Uani 1 1 d . . .
C39 C 0.51828(14) 0.3064(2) 0.05312(9) 0.0257(6) Uani 1 1 d . . .
C38 C 0.52319(15) 0.2239(2) 0.02933(9) 0.0296(7) Uani 1 1 d . . .
C35 C 0.45407(16) 0.0772(2) 0.01764(10) 0.0309(7) Uani 1 1 d . . .
C40 C 0.44101(16) 0.44488(19) 0.02986(9) 0.0268(7) Uani 1 1 d . . .
C45 C 0.29202(17) 0.0399(2) -0.02123(9) 0.0305(7) Uani 1 1 d . . .
C42 C 0.37501(16) 0.47789(19) -0.00476(9) 0.0278(7) Uani 1 1 d . . .
C46 C 0.20920(17) 0.0729(2) -0.02933(9) 0.0310(7) Uani 1 1 d . . .
C37 C 0.30942(16) 0.49498(18) 0.01536(9) 0.0261(6) Uani 1 1 d . . .
C34 C 0.23129(16) 0.47664(18) -0.00741(9) 0.0271(7) Uani 1 1 d . . .
C33 C 0.17606(15) 0.43713(19) 0.01578(9) 0.0257(6) Uani 1 1 d . . .
C47 C 0.09637(15) 0.2161(2) -0.02382(9) 0.0280(7) Uani 1 1 d . . .
C32 C 0.12324(15) 0.37898(19) -0.01609(9) 0.0269(7) Uani 1 1 d . . .
C31 C 0.09332(15) 0.3018(2) -0.00142(9) 0.0269(7) Uani 1 1 d . . .
C50 C 0.15026(16) 0.3766(2) -0.05658(9) 0.0295(7) Uani 1 1 d . . .
C48 C 0.12758(16) 0.2109(2) -0.06033(9) 0.0302(7) Uani 1 1 d . . .
C49 C 0.18333(17) 0.1377(2) -0.06365(9) 0.0310(7) Uani 1 1 d . . .
C51 C 0.21621(17) 0.4396(2) -0.05189(9) 0.0294(7) Uani 1 1 d . . .
C60 C 0.15190(16) 0.2937(2) -0.07870(9) 0.0317(7) Uani 1 1 d . . .
C57 C 0.27934(17) 0.4197(2) -0.07091(9) 0.0319(7) Uani 1 1 d . . .
C61 C 0.21880(17) 0.2715(2) -0.09691(9) 0.0316(7) Uani 1 1 d . . .
C59 C 0.23691(18) 0.1757(2) -0.08841(9) 0.0325(7) Uani 1 1 d . . .
C56 C 0.36108(17) 0.4404(2) -0.04702(9) 0.0318(7) Uani 1 1 d . . .
C58 C 0.31557(18) 0.1462(2) -0.07983(9) 0.0327(7) Uani 1 1 d . . .
C44 C 0.34236(18) 0.0777(2) -0.04634(10) 0.0347(7) Uani 1 1 d . . .
C43 C 0.42519(17) 0.0967(2) -0.02669(10) 0.0327(7) Uani 1 1 d . . .
C53 C 0.49620(16) 0.2433(2) -0.01779(10) 0.0321(7) Uani 1 1 d . . .
C52 C 0.44803(17) 0.1801(2) -0.04525(9) 0.0345(7) Uani 1 1 d . . .
C54 C 0.47798(16) 0.3385(2) -0.02289(9) 0.0318(7) Uani 1 1 d . . .
C55 C 0.41276(17) 0.3692(2) -0.05618(9) 0.0326(7) Uani 1 1 d . . .
C63 C 0.37981(18) 0.2104(2) -0.07886(9) 0.0330(7) Uani 1 1 d . . .
C64 C 0.36332(18) 0.3029(2) -0.08485(9) 0.0336(7) Uani 1 1 d . . .
C62 C 0.28096(18) 0.3347(2) -0.09404(9) 0.0334(7) Uani 1 1 d . . .
O1 O 0.22795(12) 0.13172(14) 0.20171(6) 0.0367(5) Uani 1 1 d . . .
O2 O 0.25259(12) -0.02986(14) 0.15359(7) 0.0381(5) Uani 1 1 d . . .
O3 O 0.48948(11) 0.14976(14) 0.18410(6) 0.0344(5) Uani 1 1 d . . .
O4 O 0.43042(12) 0.00642(14) 0.12230(7) 0.0396(5) Uani 1 1 d . . .
O5 O 0.31380(12) 0.25725(16) 0.01828(8) 0.0448(6) Uani 1 1 d D . .
H5 H 0.3093(19) 0.228(2) 0.0445(8) 0.067 Uiso 1 1 d D . .
H6 H 0.2678(15) 0.279(2) 0.0032(10) 0.067 Uiso 1 1 d D . .
C65 C 0.21741(15) 0.43932(19) 0.16731(8) 0.0244(6) Uani 1 1 d . . .
C66 C 0.25915(17) 0.5194(2) 0.18129(10) 0.0355(8) Uani 1 1 d . . .
H66 H 0.3143 0.5251 0.1813 0.043 Uiso 1 1 calc R . .
C67 C 0.21882(18) 0.5904(2) 0.19514(11) 0.0391(8) Uani 1 1 d . . .
H67 H 0.2457 0.6462 0.2051 0.047 Uiso 1 1 calc R . .
C68 C 0.13829(17) 0.5796(2) 0.19440(10) 0.0348(7) Uani 1 1 d . . .
H68 H 0.1094 0.6279 0.2040 0.042 Uiso 1 1 calc R . .
C69 C 0.10035(16) 0.4983(2) 0.17968(9) 0.0281(6) Uani 1 1 d . . .
N1 N 0.14028(12) 0.42820(16) 0.16683(7) 0.0253(5) Uani 1 1 d . . .
C70 C 0.01218(17) 0.4790(2) 0.17701(10) 0.0357(7) Uani 1 1 d . . .
C71 C 0.0085(2) 0.4070(3) 0.21151(12) 0.0541(10) Uani 1 1 d . . .
H71 H -0.0478 0.3930 0.2106 0.081 Uiso 1 1 calc R . .
H71A H 0.0351 0.4301 0.2410 0.081 Uiso 1 1 calc R . .
H71B H 0.0356 0.3512 0.2053 0.081 Uiso 1 1 calc R . .
C72 C -0.0329(2) 0.5643(3) 0.18496(14) 0.0564(10) Uani 1 1 d . . .
H72 H -0.0087 0.5888 0.2146 0.085 Uiso 1 1 calc R . .
H72A H -0.0892 0.5488 0.1829 0.085 Uiso 1 1 calc R . .
H72B H -0.0300 0.6105 0.1625 0.085 Uiso 1 1 calc R . .
C73 C -0.02710(17) 0.4420(3) 0.13098(11) 0.0465(9) Uani 1 1 d . . .
H73 H -0.0839 0.4294 0.1290 0.070 Uiso 1 1 calc R . .
H73B H -0.0001 0.3854 0.1258 0.070 Uiso 1 1 calc R . .
H73A H -0.0225 0.4876 0.1085 0.070 Uiso 1 1 calc R . .
C74 C 0.50441(15) 0.35981(19) 0.20231(9) 0.0248(6) Uani 1 1 d . . .
C75 C 0.49369(16) 0.4160(2) 0.23569(9) 0.0292(7) Uani 1 1 d . . .
H75 H 0.4431 0.4194 0.2430 0.035 Uiso 1 1 calc R . .
C76 C 0.55791(18) 0.4676(2) 0.25856(10) 0.0368(8) Uani 1 1 d . . .
H76 H 0.5528 0.5059 0.2825 0.044 Uiso 1 1 calc R . .
C77 C 0.62958(19) 0.4625(2) 0.24607(10) 0.0390(8) Uani 1 1 d . . .
H126 H 0.6742 0.4984 0.2608 0.047 Uiso 1 1 calc R . .
C78 C 0.63599(16) 0.4044(2) 0.21183(9) 0.0344(7) Uani 1 1 d . A .
N2 N 0.57383(13) 0.35254(17) 0.19016(7) 0.0288(6) Uani 1 1 d . . .
C79 C 0.71414(18) 0.3914(3) 0.19710(11) 0.0497(10) Uani 1 1 d . . .
C81A C 0.7690(3) 0.4730(4) 0.2101(3) 0.102(3) Uani 0.845(7) 1 d P A 3
H127 H 0.7794 0.4826 0.2422 0.154 Uiso 0.845(7) 1 calc PR A 3
H128 H 0.7434 0.5277 0.1946 0.154 Uiso 0.845(7) 1 calc PR A 3
H129 H 0.8199 0.4616 0.2019 0.154 Uiso 0.845(7) 1 calc PR A 3
C80A C 0.7575(3) 0.3080(4) 0.22201(19) 0.0735(19) Uani 0.845(7) 1 d P A 3
H130 H 0.7683 0.3188 0.2541 0.110 Uiso 0.845(7) 1 calc PR A 3
H131 H 0.8083 0.2984 0.2135 0.110 Uiso 0.845(7) 1 calc PR A 3
H132 H 0.7236 0.2535 0.2143 0.110 Uiso 0.845(7) 1 calc PR A 3
C82A C 0.6979(3) 0.3753(6) 0.14841(15) 0.088(3) Uani 0.845(7) 1 d P A 3
H133 H 0.7489 0.3671 0.1399 0.132 Uiso 0.845(7) 1 calc PR A 3
H134 H 0.6693 0.4281 0.1326 0.132 Uiso 0.845(7) 1 calc PR A 3
H135 H 0.6650 0.3202 0.1407 0.132 Uiso 0.845(7) 1 calc PR A 3
Ni1 Ni 0.0000 0.5000 0.5000 0.02060(13) Uani 1 2 d S . .
N3 N 0.00283(12) 0.50460(15) 0.56327(7) 0.0221(5) Uani 1 1 d . . .
C83 C -0.03257(16) 0.44481(19) 0.58723(9) 0.0275(7) Uani 1 1 d . . .
C84 C -0.07765(16) 0.3705(2) 0.56943(9) 0.0299(7) Uani 1 1 d . . .
H84 H -0.1005 0.3348 0.5888 0.036 Uiso 1 1 calc R . .
C85 C -0.09248(15) 0.34337(18) 0.52608(9) 0.0228(6) Uani 1 1 d . . .
N4 N -0.06555(12) 0.38828(15) 0.49375(7) 0.0227(5) Uani 1 1 d . . .
C86 C -0.13625(15) 0.26170(19) 0.50917(9) 0.0249(6) Uani 1 1 d . . .
C87 C -0.13620(15) 0.25669(19) 0.46562(9) 0.0258(6) Uani 1 1 d . . .
C88 C -0.09330(14) 0.33611(18) 0.45622(9) 0.0222(6) Uani 1 1 d . . .
C89 C -0.08335(15) 0.35792(19) 0.41480(9) 0.0247(6) Uani 1 1 d . . .
H89 H -0.1072 0.3185 0.3909 0.030 Uiso 1 1 calc R . .
C90 C -0.04164(15) 0.43210(19) 0.40546(9) 0.0237(6) Uani 1 1 d . . .
C91 C -0.03089(16) 0.4540(2) 0.36217(9) 0.0297(7) Uani 1 1 d . B .
C97 C -0.17622(17) 0.1988(2) 0.53509(10) 0.0317(7) Uani 1 1 d . . .
H155 H -0.1460 0.1996 0.5666 0.038 Uiso 1 1 calc R . .
H156 H -0.1744 0.1355 0.5239 0.038 Uiso 1 1 calc R . .
C98 C -0.2633(2) 0.2249(3) 0.53224(12) 0.0505(9) Uani 1 1 d . . .
H157 H -0.2867 0.1816 0.5498 0.076 Uiso 1 1 calc R . .
H158 H -0.2938 0.2229 0.5012 0.076 Uiso 1 1 calc R . .
H159 H -0.2655 0.2869 0.5439 0.076 Uiso 1 1 calc R . .
C99 C -0.16867(16) 0.1822(2) 0.43290(9) 0.0290(7) Uani 1 1 d . . .
H160 H -0.1965 0.2102 0.4043 0.035 Uiso 1 1 calc R . .
H161 H -0.2086 0.1459 0.4439 0.035 Uiso 1 1 calc R . .
C100 C -0.10243(18) 0.1185(2) 0.42542(10) 0.0362(7) Uani 1 1 d . . .
H162 H -0.1261 0.0710 0.4039 0.054 Uiso 1 1 calc R . .
H163 H -0.0754 0.0898 0.4536 0.054 Uiso 1 1 calc R . .
H164 H -0.0634 0.1540 0.4139 0.054 Uiso 1 1 calc R . .
C92 C -0.06272(18) 0.3978(2) 0.32156(10) 0.0363(8) Uani 1 1 d . . .
H92A H -0.0676 0.4368 0.2950 0.044 Uiso 1 1 calc R . .
H92 H -0.1171 0.3755 0.3218 0.044 Uiso 1 1 calc R . .
C93 C -0.0095(2) 0.3165(2) 0.31840(11) 0.0473(9) Uani 1 1 d . . .
H93 H -0.0053 0.2770 0.3444 0.071 Uiso 1 1 calc R . .
H93B H 0.0440 0.3382 0.3174 0.071 Uiso 1 1 calc R . .
H93A H -0.0329 0.2816 0.2914 0.071 Uiso 1 1 calc R . .
C94 C 0.01538(18) 0.5293(2) 0.36680(9) 0.0354(7) Uani 1 1 d . . .
C95A C 0.0506(5) 0.5767(4) 0.33227(18) 0.0299(17) Uani 0.697(9) 1 d P B 1
H145 H 0.0535 0.5329 0.3083 0.036 Uiso 0.697(9) 1 calc PR B 1
H146 H 0.1057 0.5979 0.3461 0.036 Uiso 0.697(9) 1 calc PR B 1
C96A C -0.0017(4) 0.6582(4) 0.31280(17) 0.0564(19) Uani 0.697(9) 1 d P B 1
H147 H 0.0213 0.6885 0.2905 0.085 Uiso 0.697(9) 1 calc PR B 1
H148 H -0.0039 0.7016 0.3365 0.085 Uiso 0.697(9) 1 calc PR B 1
H149 H -0.0560 0.6368 0.2988 0.085 Uiso 0.697(9) 1 calc PR B 1
C95B C 0.0243(10) 0.5957(15) 0.3295(6) 0.042(6) Uiso 0.303(9) 1 d P B 2
H150 H -0.0130 0.5806 0.3008 0.050 Uiso 0.303(9) 1 calc PR B 2
H151 H 0.0169 0.6604 0.3372 0.050 Uiso 0.303(9) 1 calc PR B 2
C96B C 0.1119(10) 0.5745(11) 0.3294(4) 0.070(5) Uani 0.303(9) 1 d P B 2
H152 H 0.1281 0.6122 0.3070 0.104 Uiso 0.303(9) 1 calc PR B 2
H153 H 0.1169 0.5095 0.3226 0.104 Uiso 0.303(9) 1 calc PR B 2
H154 H 0.1466 0.5881 0.3588 0.104 Uiso 0.303(9) 1 calc PR B 2
C105 C 0.6055(2) 0.2416(2) 0.38257(11) 0.0445(8) Uani 1 1 d . . .
H165 H 0.6222 0.2698 0.4109 0.053 Uiso 1 1 calc R . .
C104 C 0.56196(19) 0.1621(2) 0.37796(11) 0.0411(8) Uani 1 1 d . . .
H166 H 0.5493 0.1349 0.4032 0.049 Uiso 1 1 calc R . .
C103 C 0.53641(18) 0.1215(2) 0.33706(11) 0.0402(8) Uani 1 1 d . . .
H167 H 0.5053 0.0670 0.3339 0.048 Uiso 1 1 calc R . .
C102 C 0.55621(19) 0.1604(2) 0.30057(10) 0.0405(8) Uani 1 1 d . . .
H168 H 0.5390 0.1325 0.2722 0.049 Uiso 1 1 calc R . .
C101 C 0.60085(19) 0.2396(2) 0.30541(11) 0.0405(8) Uani 1 1 d . . .
H169 H 0.6149 0.2661 0.2804 0.049 Uiso 1 1 calc R . .
C106 C 0.62525(19) 0.2808(2) 0.34636(12) 0.0465(9) Uani 1 1 d . . .
H170 H 0.6555 0.3359 0.3496 0.056 Uiso 1 1 calc R . .
C80B C 0.7812(14) 0.388(2) 0.2326(8) 0.058(8) Uiso 0.155(7) 1 d P A 4
H136 H 0.7699 0.3492 0.2560 0.088 Uiso 0.155(7) 1 calc PR A 4
H137 H 0.7942 0.4503 0.2442 0.088 Uiso 0.155(7) 1 calc PR A 4
H138 H 0.8268 0.3633 0.2226 0.088 Uiso 0.155(7) 1 calc PR A 4
C82B C 0.718(2) 0.279(2) 0.1805(12) 0.091(11) Uiso 0.155(7) 1 d P A 4
H139 H 0.6723 0.2675 0.1551 0.137 Uiso 0.155(7) 1 calc PR A 4
H140 H 0.7141 0.2386 0.2050 0.137 Uiso 0.155(7) 1 calc PR A 4
H141 H 0.7680 0.2684 0.1719 0.137 Uiso 0.155(7) 1 calc PR A 4
C81B C 0.710(3) 0.451(4) 0.1588(18) 0.143(19) Uiso 0.155(7) 1 d P A 4
H142 H 0.6572 0.4443 0.1381 0.215 Uiso 0.155(7) 1 calc PR A 4
H143 H 0.7520 0.4335 0.1439 0.215 Uiso 0.155(7) 1 calc PR A 4
H144 H 0.7178 0.5147 0.1687 0.215 Uiso 0.155(7) 1 calc PR A 4
C113 C 0.49149(16) 0.3782(2) 0.02109(9) 0.0286(7) Uani 1 1 d . . .
C107 C 0.3939(4) 0.1405(8) -0.17774(17) 0.118(3) Uani 1 1 d . C 2
H171 H 0.4491 0.1562 -0.1686 0.142 Uiso 1 1 calc R C 2
C112 C 0.2614(6) 0.1866(7) -0.20032(17) 0.117(3) Uani 1 1 d . C 2
H172 H 0.2235 0.2351 -0.2071 0.141 Uiso 1 1 calc R C 2
C110 C 0.2360(3) 0.1003(7) -0.20332(16) 0.099(2) Uani 1 1 d . C 2
H173 H 0.1802 0.0873 -0.2124 0.118 Uiso 1 1 calc R C 2
C111 C 0.3396(7) 0.2057(5) -0.18786(19) 0.115(2) Uani 1 1 d . C 2
H174 H 0.3565 0.2679 -0.1862 0.138 Uiso 1 1 calc R C 2
C109 C 0.2903(4) 0.0303(4) -0.19323(16) 0.0944(16) Uani 1 1 d . C 2
H175 H 0.2723 -0.0315 -0.1952 0.113 Uiso 1 1 calc R C 2
C108 C 0.3715(3) 0.0494(6) -0.18019(14) 0.098(2) Uani 1 1 d . C 2
H176 H 0.4103 0.0019 -0.1732 0.118 Uiso 1 1 calc R C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C6 C5 131.4(3) . .
O2 C6 C7 123.3(3) . .
C5 C6 C7 105.3(2) . .
O2 C6 C1 83.26(17) . .
C5 C6 C1 82.57(16) . .
C7 C6 C1 109.37(16) . .
C4 C5 C28 119.2(3) . .
C4 C5 C6 132.4(3) . .
C28 C5 C6 105.6(2) . .
C5 C4 C30 120.4(3) . .
C5 C4 S1 118.5(2) . .
C30 C4 S1 120.1(2) . .
C4 S1 C3 94.91(14) . .
C4 S1 C11 54.00(9) . .
C3 S1 C11 89.61(10) . .
C2 C3 C45 120.1(3) . .
C2 C3 S1 119.4(2) . .
C45 C3 S1 119.7(2) . .
C3 C2 C35 119.4(3) . .
C3 C2 C1 126.8(3) . .
C35 C2 C1 106.8(2) . .
O4 C1 C2 127.5(3) . .
O4 C1 C16 128.8(3) . .
C2 C1 C16 103.3(2) . .
O4 C1 C6 51.17(15) . .
C2 C1 C6 99.07(16) . .
C16 C1 C6 121.77(17) . .
C15 C16 C36 118.6(3) . .
C15 C16 C1 128.8(3) . .
C36 C16 C1 106.3(2) . .
C16 C15 C23 119.5(2) . .
C16 C15 C14 122.5(3) . .
C23 C15 C14 117.1(2) . .
O3 C14 C15 121.1(3) . .
O3 C14 C13 120.5(2) . .
C15 C14 C13 118.3(2) . .
C12 C13 C18 111.9(2) . .
C12 C13 C74 109.5(2) . .
C18 C13 C74 107.5(2) . .
C12 C13 C14 110.6(2) . .
C18 C13 C14 110.1(2) . .
C74 C13 C14 107.1(2) . .
C11 C12 C13 124.3(3) . .
C12 C11 C10 125.3(2) . .
C12 C11 S1 79.76(16) . .
C10 C11 S1 84.98(15) . .
C11 C10 C17 111.5(2) . .
C11 C10 C9 111.8(2) . .
C17 C10 C9 104.7(2) . .
C11 C10 C65 108.7(2) . .
C17 C10 C65 109.9(2) . .
C9 C10 C65 110.2(2) . .
C8 C9 C25 118.8(2) . .
C8 C9 C10 124.1(2) . .
C25 C9 C10 115.6(2) . .
C9 C8 C28 118.2(2) . .
C9 C8 C7 138.3(2) . .
C28 C8 C7 101.8(2) . .
O1 C7 C8 132.1(3) . .
O1 C7 C6 121.4(3) . .
C8 C7 C6 106.1(2) . .
C18 C17 C22 120.4(2) . .
C18 C17 C10 122.7(2) . .
C22 C17 C10 116.2(2) . .
C17 C18 C19 120.3(2) . .
C17 C18 C13 123.8(2) . .
C19 C18 C13 115.6(2) . .
C20 C19 C18 117.3(2) . .
C20 C19 C23 118.9(2) . .
C18 C19 C23 118.9(2) . .
C39 C23 C19 118.1(2) . .
C39 C23 C15 118.5(2) . .
C19 C23 C15 117.7(2) . .
C21 C22 C17 117.4(2) . .
C21 C22 C24 119.5(2) . .
C17 C22 C24 118.9(2) . .
C27 C28 C5 120.1(3) . .
C27 C28 C8 121.5(3) . .
C5 C28 C8 114.2(2) . .
C26 C25 C24 116.7(2) . .
C26 C25 C9 119.0(3) . .
C24 C25 C9 120.4(2) . .
C28 C27 C26 119.9(3) . .
C28 C27 C29 119.7(3) . .
C26 C27 C29 109.5(2) . .
C25 C26 C27 118.8(2) . .
C25 C26 C31 123.3(3) . .
C27 C26 C31 106.7(2) . .
C33 C24 C22 117.2(2) . .
C33 C24 C25 119.2(2) . .
C22 C24 C25 117.0(2) . .
C30 C29 C27 120.3(2) . .
C30 C29 C47 123.6(3) . .
C27 C29 C47 106.3(2) . .
C29 C30 C4 116.3(3) . .
C29 C30 C46 117.8(3) . .
C4 C30 C46 122.8(3) . .
C22 C21 C37 122.5(2) . .
C22 C21 C20 119.7(2) . .
C37 C21 C20 107.6(2) . .
C19 C20 C40 122.5(3) . .
C19 C20 C21 120.1(2) . .
C40 C20 C21 107.6(2) . .
C38 C36 C16 122.2(3) . .
C38 C36 C35 120.0(3) . .
C16 C36 C35 109.5(3) . .
C23 C39 C38 120.2(3) . .
C23 C39 C113 121.7(3) . .
C38 C39 C113 107.8(2) . .
C36 C38 C39 119.0(3) . .
C36 C38 C53 120.4(3) . .
C39 C38 C53 108.3(3) . .
C43 C35 C2 121.9(3) . .
C43 C35 C36 120.0(3) . .
C2 C35 C36 110.5(3) . .
C113 C40 C20 119.4(3) . .
C113 C40 C42 120.6(3) . .
C20 C40 C42 108.8(2) . .
C44 C45 C3 116.6(3) . .
C44 C45 C46 118.4(3) . .
C3 C45 C46 120.0(3) . .
C56 C42 C37 120.4(3) . .
C56 C42 C40 119.8(3) . .
C37 C42 C40 106.9(2) . .
C49 C46 C45 117.7(3) . .
C49 C46 C30 117.4(3) . .
C45 C46 C30 118.8(2) . .
C34 C37 C21 118.8(2) . .
C34 C37 C42 120.6(3) . .
C21 C37 C42 109.1(2) . .
C37 C34 C33 119.7(2) . .
C37 C34 C51 119.2(3) . .
C33 C34 C51 109.8(2) . .
C24 C33 C34 122.2(2) . .
C24 C33 C32 121.5(3) . .
C34 C33 C32 105.8(2) . .
C48 C47 C29 118.9(3) . .
C48 C47 C31 121.1(3) . .
C29 C47 C31 108.2(2) . .
C31 C32 C50 119.9(3) . .
C31 C32 C33 118.8(2) . .
C50 C32 C33 109.3(2) . .
C32 C31 C47 119.8(3) . .
C32 C31 C26 119.9(3) . .
C47 C31 C26 107.7(2) . .
C60 C50 C51 119.7(3) . .
C60 C50 C32 119.9(3) . .
C51 C50 C32 107.9(2) . .
C47 C48 C60 119.4(3) . .
C47 C48 C49 119.7(3) . .
C60 C48 C49 109.2(3) . .
C46 C49 C59 122.2(3) . .
C46 C49 C48 122.0(3) . .
C59 C49 C48 105.7(3) . .
C57 C51 C50 120.1(3) . .
C57 C51 C34 120.5(3) . .
C50 C51 C34 106.9(2) . .
C50 C60 C61 120.2(3) . .
C50 C60 C48 119.4(3) . .
C61 C60 C48 107.7(3) . .
C51 C57 C62 120.4(3) . .
C51 C57 C56 119.9(3) . .
C62 C57 C56 107.6(3) . .
C62 C61 C60 119.9(3) . .
C62 C61 C59 120.0(3) . .
C60 C61 C59 107.7(3) . .
C58 C59 C61 119.7(3) . .
C58 C59 C49 119.8(3) . .
C61 C59 C49 109.4(3) . .
C42 C56 C55 119.8(3) . .
C42 C56 C57 119.3(3) . .
C55 C56 C57 108.3(3) . .
C59 C58 C44 119.0(3) . .
C59 C58 C63 120.6(3) . .
C44 C58 C63 109.1(3) . .
C45 C44 C43 121.2(3) . .
C45 C44 C58 122.8(3) . .
C43 C44 C58 106.6(3) . .
C35 C43 C44 117.9(3) . .
C35 C43 C52 120.5(3) . .
C44 C43 C52 109.3(3) . .
C52 C53 C54 119.9(3) . .
C52 C53 C38 119.2(3) . .
C54 C53 C38 108.0(3) . .
C53 C52 C63 120.1(3) . .
C53 C52 C43 119.7(3) . .
C63 C52 C43 107.3(3) . .
C55 C54 C53 120.5(3) . .
C55 C54 C113 119.0(3) . .
C53 C54 C113 107.7(3) . .
C54 C55 C56 120.4(3) . .
C54 C55 C64 119.2(3) . .
C56 C55 C64 107.9(2) . .
C64 C63 C52 120.2(3) . .
C64 C63 C58 120.1(3) . .
C52 C63 C58 107.5(3) . .
C63 C64 C55 120.0(3) . .
C63 C64 C62 119.8(3) . .
C55 C64 C62 107.9(3) . .
C61 C62 C57 119.7(3) . .
C61 C62 C64 119.7(3) . .
C57 C62 C64 108.3(3) . .
N1 C65 C66 123.0(3) . .
N1 C65 C10 115.5(2) . .
C66 C65 C10 121.5(2) . .
C67 C66 C65 118.3(3) . .
C66 C67 C68 119.0(3) . .
C69 C68 C67 119.6(3) . .
N1 C69 C68 121.3(3) . .
N1 C69 C70 114.5(3) . .
C68 C69 C70 124.2(3) . .
C65 N1 C69 118.8(2) . .
C71 C70 C72 110.2(3) . .
C71 C70 C69 107.5(2) . .
C72 C70 C69 112.3(3) . .
C71 C70 C73 109.5(3) . .
C72 C70 C73 108.4(3) . .
C69 C70 C73 109.0(2) . .
N2 C74 C75 123.6(2) . .
N2 C74 C13 114.7(2) . .
C75 C74 C13 121.7(2) . .
C74 C75 C76 118.7(3) . .
C77 C76 C75 118.8(3) . .
C76 C77 C78 119.4(3) . .
N2 C78 C77 121.8(3) . .
N2 C78 C79 115.2(3) . .
C77 C78 C79 122.9(3) . .
C74 N2 C78 117.8(3) . .
C80B C79 C81B 122(2) . .
C80B C79 C82A 135.8(11) . .
C81B C79 C82A 46(2) . .
C80B C79 C81A 58.0(12) . .
C81B C79 C81A 70(2) . .
C82A C79 C81A 110.3(4) . .
C80B C79 C78 112.7(11) . .
C81B C79 C78 107.2(19) . .
C82A C79 C78 111.2(3) . .
C81A C79 C78 110.9(3) . .
C80B C79 C80A 50.7(12) . .
C81B C79 C80A 144(2) . .
C82A C79 C80A 109.6(4) . .
C81A C79 C80A 107.2(4) . .
C78 C79 C80A 107.6(3) . .
C80B C79 C82B 97.2(17) . .
C81B C79 C82B 109(2) . .
C82A C79 C82B 63.7(12) . .
C81A C79 C82B 139.9(12) . .
C78 C79 C82B 107.6(11) . .
C80A C79 C82B 49.4(12) . .
N3 Ni1 N3 179.998(5) 3_566 .
N3 Ni1 N4 89.86(9) 3_566 .
N3 Ni1 N4 90.14(9) . .
N3 Ni1 N4 90.14(9) 3_566 3_566
N3 Ni1 N4 89.86(9) . 3_566
N4 Ni1 N4 180.0 . 3_566
C83 N3 C90 104.1(2) . 3_566
C83 N3 Ni1 127.81(18) . .
C90 N3 Ni1 128.09(18) 3_566 .
C84 C83 N3 124.3(2) . .
C84 C83 C94 124.7(3) . 3_566
N3 C83 C94 111.0(2) . 3_566
C85 C84 C83 125.4(3) . .
C84 C85 N4 124.6(2) . .
C84 C85 C86 123.8(3) . .
N4 C85 C86 111.6(2) . .
C85 N4 C88 104.3(2) . .
C85 N4 Ni1 127.71(18) . .
C88 N4 Ni1 128.00(18) . .
C87 C86 C85 106.4(2) . .
C87 C86 C97 128.0(3) . .
C85 C86 C97 125.5(2) . .
C86 C87 C88 106.4(2) . .
C86 C87 C99 128.7(3) . .
C88 C87 C99 124.8(2) . .
C89 C88 N4 124.6(2) . .
C89 C88 C87 124.1(2) . .
N4 C88 C87 111.3(2) . .
C90 C89 C88 124.8(3) . .
C89 C90 N3 124.5(2) . 3_566
C89 C90 C91 124.5(2) . .
N3 C90 C91 111.0(2) 3_566 .
C94 C91 C90 106.8(2) . .
C94 C91 C92 128.8(3) . .
C90 C91 C92 124.3(3) . .
C86 C97 C98 112.7(2) . .
C87 C99 C100 112.0(2) . .
C91 C92 C93 112.5(3) . .
C91 C94 C83 107.2(3) . 3_566
C91 C94 C95A 128.5(3) . .
C83 C94 C95A 124.1(3) 3_566 .
C91 C94 C95B 126.6(8) . .
C83 C94 C95B 123.1(8) 3_566 .
C95A C94 C95B 19.4(6) . .
C94 C95A C96A 109.8(6) . .
C96B C95B C94 98.6(12) . .
C104 C105 C106 120.2(3) . .
C105 C104 C103 120.5(3) . .
C104 C103 C102 119.6(3) . .
C101 C102 C103 119.8(3) . .
C102 C101 C106 120.3(3) . .
C105 C106 C101 119.6(3) . .
C40 C113 C39 119.3(2) . .
C40 C113 C54 120.3(3) . .
C39 C113 C54 108.1(3) . .
C111 C107 C108 120.8(6) . .
C110 C112 C111 120.6(7) . .
C112 C110 C109 119.9(6) . .
C107 C111 C112 121.5(8) . .
C110 C109 C108 119.9(6) . .
C107 C108 C109 117.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C6 O2 1.205(3) .
C6 C5 1.471(4) .
C6 C7 1.578(4) .
C6 C1 4.323(4) .
C5 C4 1.384(4) .
C5 C28 1.412(4) .
C4 C30 1.451(4) .
C4 S1 1.756(3) .
S1 C3 1.769(3) .
S1 C11 6.804(3) .
C3 C2 1.377(4) .
C3 C45 1.452(4) .
C2 C35 1.412(4) .
C2 C1 1.533(4) .
C1 O4 1.204(3) .
C1 C16 1.538(4) .
C16 C15 1.394(4) .
C16 C36 1.431(4) .
C15 C23 1.456(4) .
C15 C14 1.495(4) .
C14 O3 1.216(3) .
C14 C13 1.553(4) .
C13 C12 1.501(4) .
C13 C18 1.506(4) .
C13 C74 1.542(4) .
C12 C11 1.317(4) .
C11 C10 1.497(4) .
C10 C17 1.518(4) .
C10 C9 1.532(4) .
C10 C65 1.539(4) .
C9 C8 1.383(4) .
C9 C25 1.466(4) .
C8 C28 1.437(4) .
C8 C7 1.506(4) .
C7 O1 1.208(3) .
C17 C18 1.372(3) .
C17 C22 1.439(4) .
C18 C19 1.446(4) .
C19 C20 1.382(4) .
C19 C23 1.451(4) .
C23 C39 1.411(4) .
C22 C21 1.394(4) .
C22 C24 1.455(4) .
C28 C27 1.355(4) .
C25 C26 1.398(4) .
C25 C24 1.455(4) .
C27 C26 1.418(4) .
C27 C29 1.427(4) .
C26 C31 1.439(4) .
C24 C33 1.416(4) .
C29 C30 1.398(4) .
C29 C47 1.434(4) .
C30 C46 1.477(4) .
C21 C37 1.434(4) .
C21 C20 1.445(4) .
C20 C40 1.434(4) .
C36 C38 1.373(4) .
C36 C35 1.436(4) .
C39 C38 1.425(4) .
C39 C113 1.442(4) .
C38 C53 1.451(4) .
C35 C43 1.375(4) .
C40 C113 1.373(4) .
C40 C42 1.443(4) .
C45 C44 1.409(4) .
C45 C46 1.464(4) .
C42 C56 1.388(4) .
C42 C37 1.435(4) .
C46 C49 1.414(4) .
C37 C34 1.383(4) .
C34 C33 1.442(4) .
C34 C51 1.447(4) .
C33 C32 1.445(4) .
C47 C48 1.368(4) .
C47 C31 1.438(4) .
C32 C31 1.361(4) .
C32 C50 1.442(4) .
C50 C60 1.395(4) .
C50 C51 1.438(4) .
C48 C60 1.440(4) .
C48 C49 1.454(4) .
C49 C59 1.444(4) .
C51 C57 1.384(4) .
C60 C61 1.434(4) .
C57 C62 1.437(4) .
C57 C56 1.452(4) .
C61 C62 1.396(4) .
C61 C59 1.443(4) .
C59 C58 1.380(4) .
C56 C55 1.439(4) .
C58 C44 1.435(4) .
C58 C63 1.441(4) .
C44 C43 1.432(4) .
C43 C52 1.441(4) .
C53 C52 1.386(4) .
C53 C54 1.426(4) .
C52 C63 1.437(4) .
C54 C55 1.401(4) .
C54 C113 1.449(4) .
C55 C64 1.443(4) .
C63 C64 1.384(4) .
C64 C62 1.449(4) .
C65 N1 1.330(3) .
C65 C66 1.385(4) .
C66 C67 1.371(4) .
C67 C68 1.386(4) .
C68 C69 1.378(4) .
C69 N1 1.344(4) .
C69 C70 1.522(4) .
C70 C71 1.513(5) .
C70 C72 1.518(4) .
C70 C73 1.524(4) .
C74 N2 1.338(3) .
C74 C75 1.368(4) .
C75 C76 1.382(4) .
C76 C77 1.378(4) .
C77 C78 1.384(4) .
C78 N2 1.348(4) .
C78 C79 1.530(4) .
C79 C80B 1.39(2) .
C79 C81B 1.46(5) .
C79 C82A 1.488(6) .
C79 C81A 1.512(6) .
C79 C80A 1.535(6) .
C79 C82B 1.72(3) .
Ni1 N3 1.954(2) 3_566
Ni1 N3 1.954(2) .
Ni1 N4 1.964(2) .
Ni1 N4 1.964(2) 3_566
N3 C83 1.379(3) .
N3 C90 1.388(3) 3_566
C83 C84 1.369(4) .
C83 C94 1.436(4) 3_566
C84 C85 1.367(4) .
C85 N4 1.369(3) .
C85 C86 1.439(4) .
N4 C88 1.377(3) .
C86 C87 1.354(4) .
C86 C97 1.493(4) .
C87 C88 1.440(4) .
C87 C99 1.500(4) .
C88 C89 1.375(4) .
C89 C90 1.367(4) .
C90 N3 1.388(3) 3_566
C90 C91 1.436(4) .
C91 C94 1.343(4) .
C91 C92 1.494(4) .
C97 C98 1.525(4) .
C99 C100 1.529(4) .
C92 C93 1.515(4) .
C94 C83 1.437(4) 3_566
C94 C95A 1.518(7) .
C94 C95B 1.55(2) .
C95A C96A 1.524(9) .
C95B C96B 1.535(19) .
C105 C104 1.368(5) .
C105 C106 1.374(5) .
C104 C103 1.374(4) .
C103 C102 1.381(4) .
C102 C101 1.375(5) .
C101 C106 1.376(5) .
C107 C111 1.316(9) .
C107 C108 1.380(9) .
C112 C110 1.328(9) .
C112 C111 1.334(9) .
C110 C109 1.368(8) .
C109 C108 1.383(7) .
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
O2 C6 C5 C4 -31.0(5) . .
C7 C6 C5 C4 151.3(3) . .
C1 C6 C5 C4 43.2(3) . .
O2 C6 C5 C28 168.8(3) . .
C7 C6 C5 C28 -8.9(3) . .
C1 C6 C5 C28 -117.03(18) . .
C28 C5 C4 C30 -8.6(4) . .
C6 C5 C4 C30 -166.6(3) . .
C28 C5 C4 S1 159.4(2) . .
C6 C5 C4 S1 1.3(4) . .
C5 C4 S1 C3 -124.0(2) . .
C30 C4 S1 C3 44.0(2) . .
C5 C4 S1 C11 -38.02(18) . .
C30 C4 S1 C11 129.9(3) . .
C4 S1 C3 C2 117.5(2) . .
C11 S1 C3 C2 63.7(2) . .
C4 S1 C3 C45 -52.1(2) . .
C11 S1 C3 C45 -105.9(2) . .
C45 C3 C2 C35 -7.7(4) . .
S1 C3 C2 C35 -177.2(2) . .
C45 C3 C2 C1 139.0(3) . .
S1 C3 C2 C1 -30.6(4) . .
C3 C2 C1 O4 40.9(5) . .
C35 C2 C1 O4 -169.1(3) . .
C3 C2 C1 C16 -132.3(3) . .
C35 C2 C1 C16 17.7(3) . .
C3 C2 C1 C6 -6.4(3) . .
C35 C2 C1 C6 143.56(18) . .
O2 C6 C1 O4 -22.0(2) . .
C5 C6 C1 O4 -155.4(3) . .
C7 C6 C1 O4 100.9(3) . .
O2 C6 C1 C2 109.5(2) . .
C5 C6 C1 C2 -23.8(2) . .
C7 C6 C1 C2 -127.6(2) . .
O2 C6 C1 C16 -138.6(2) . .
C5 C6 C1 C16 88.1(2) . .
C7 C6 C1 C16 -15.6(3) . .
O4 C1 C16 C15 -40.2(4) . .
C2 C1 C16 C15 132.8(3) . .
C6 C1 C16 C15 23.1(4) . .
O4 C1 C16 C36 168.6(3) . .
C2 C1 C16 C36 -18.4(3) . .
C6 C1 C16 C36 -128.05(19) . .
C36 C16 C15 C23 6.4(4) . .
C1 C16 C15 C23 -141.8(3) . .
C36 C16 C15 C14 175.6(2) . .
C1 C16 C15 C14 27.4(4) . .
C16 C15 C14 O3 31.1(4) . .
C23 C15 C14 O3 -159.5(2) . .
C16 C15 C14 C13 -151.7(2) . .
C23 C15 C14 C13 17.7(3) . .
O3 C14 C13 C12 -37.3(3) . .
C15 C14 C13 C12 145.5(2) . .
O3 C14 C13 C18 -161.5(2) . .
C15 C14 C13 C18 21.3(3) . .
O3 C14 C13 C74 81.9(3) . .
C15 C14 C13 C74 -95.3(3) . .
C18 C13 C12 C11 -1.3(4) . .
C74 C13 C12 C11 117.8(3) . .
C14 C13 C12 C11 -124.5(3) . .
C13 C12 C11 C10 4.9(4) . .
C13 C12 C11 S1 81.2(2) . .
C4 S1 C11 C12 -162.8(2) . .
C3 S1 C11 C12 -66.47(19) . .
C4 S1 C11 C10 -35.54(18) . .
C3 S1 C11 C10 60.82(17) . .
C12 C11 C10 C17 -7.6(4) . .
S1 C11 C10 C17 -81.27(19) . .
C12 C11 C10 C9 109.2(3) . .
S1 C11 C10 C9 35.53(18) . .
C12 C11 C10 C65 -128.9(3) . .
S1 C11 C10 C65 157.39(18) . .
C11 C10 C9 C8 -5.0(4) . .
C17 C10 C9 C8 115.9(3) . .
C65 C10 C9 C8 -126.0(3) . .
C11 C10 C9 C25 -171.1(2) . .
C17 C10 C9 C25 -50.3(3) . .
C65 C10 C9 C25 67.9(3) . .
C25 C9 C8 C28 9.8(4) . .
C10 C9 C8 C28 -156.0(2) . .
C25 C9 C8 C7 171.8(3) . .
C10 C9 C8 C7 6.1(5) . .
C9 C8 C7 O1 43.7(5) . .
C28 C8 C7 O1 -152.4(3) . .
C9 C8 C7 C6 -143.9(3) . .
C28 C8 C7 C6 19.9(3) . .
O2 C6 C7 O1 -11.8(4) . .
C5 C6 C7 O1 166.1(2) . .
C1 C6 C7 O1 -106.5(2) . .
O2 C6 C7 C8 174.8(3) . .
C5 C6 C7 C8 -7.3(3) . .
C1 C6 C7 C8 80.1(2) . .
C11 C10 C17 C18 7.6(4) . .
C9 C10 C17 C18 -113.5(3) . .
C65 C10 C17 C18 128.2(3) . .
C11 C10 C17 C22 178.2(2) . .
C9 C10 C17 C22 57.2(3) . .
C65 C10 C17 C22 -61.1(3) . .
C22 C17 C18 C19 -2.1(4) . .
C10 C17 C18 C19 168.2(2) . .
C22 C17 C18 C13 -175.4(2) . .
C10 C17 C18 C13 -5.2(4) . .
C12 C13 C18 C17 1.5(4) . .
C74 C13 C18 C17 -118.8(3) . .
C14 C13 C18 C17 124.9(3) . .
C12 C13 C18 C19 -172.1(2) . .
C74 C13 C18 C19 67.6(3) . .
C14 C13 C18 C19 -48.7(3) . .
C17 C18 C19 C20 18.8(4) . .
C13 C18 C19 C20 -167.3(2) . .
C17 C18 C19 C23 -136.3(3) . .
C13 C18 C19 C23 37.6(3) . .
C20 C19 C23 C39 2.8(4) . .
C18 C19 C23 C39 157.5(2) . .
C20 C19 C23 C15 -150.1(2) . .
C18 C19 C23 C15 4.6(3) . .
C16 C15 C23 C39 -15.0(3) . .
C14 C15 C23 C39 175.2(2) . .
C16 C15 C23 C19 137.7(2) . .
C14 C15 C23 C19 -32.0(3) . .
C18 C17 C22 C21 -16.1(4) . .
C10 C17 C22 C21 173.0(2) . .
C18 C17 C22 C24 140.9(3) . .
C10 C17 C22 C24 -30.0(3) . .
C4 C5 C28 C27 18.1(4) . .
C6 C5 C28 C27 -178.6(2) . .
C4 C5 C28 C8 -139.1(3) . .
C6 C5 C28 C8 24.2(3) . .
C9 C8 C28 C27 -17.2(4) . .
C7 C8 C28 C27 174.9(2) . .
C9 C8 C28 C5 139.7(3) . .
C7 C8 C28 C5 -28.2(3) . .
C8 C9 C25 C26 7.8(4) . .
C10 C9 C25 C26 174.8(2) . .
C8 C9 C25 C24 -149.1(3) . .
C10 C9 C25 C24 17.8(3) . .
C5 C28 C27 C26 -149.3(3) . .
C8 C28 C27 C26 6.2(4) . .
C5 C28 C27 C29 -8.7(4) . .
C8 C28 C27 C29 146.8(3) . .
C24 C25 C26 C27 138.9(3) . .
C9 C25 C26 C27 -18.9(4) . .
C24 C25 C26 C31 0.2(4) . .
C9 C25 C26 C31 -157.6(2) . .
C28 C27 C26 C25 12.0(4) . .
C29 C27 C26 C25 -132.2(3) . .
C28 C27 C26 C31 156.8(2) . .
C29 C27 C26 C31 12.6(3) . .
C21 C22 C24 C33 -2.4(4) . .
C17 C22 C24 C33 -158.9(2) . .
C21 C22 C24 C25 148.7(3) . .
C17 C22 C24 C25 -7.8(4) . .
C26 C25 C24 C33 6.8(4) . .
C9 C25 C24 C33 164.2(2) . .
C26 C25 C24 C22 -143.8(2) . .
C9 C25 C24 C22 13.7(4) . .
C28 C27 C29 C30 -10.3(4) . .
C26 C27 C29 C30 134.0(3) . .
C28 C27 C29 C47 -157.2(2) . .
C26 C27 C29 C47 -12.9(3) . .
C27 C29 C30 C4 19.0(4) . .
C47 C29 C30 C4 160.0(2) . .
C27 C29 C30 C46 -141.5(3) . .
C47 C29 C30 C46 -0.5(4) . .
C5 C4 C30 C29 -9.6(4) . .
S1 C4 C30 C29 -177.3(2) . .
C5 C4 C30 C46 149.9(3) . .
S1 C4 C30 C46 -17.9(4) . .
C17 C22 C21 C37 158.6(2) . .
C24 C22 C21 C37 1.8(4) . .
C17 C22 C21 C20 17.6(4) . .
C24 C22 C21 C20 -139.3(3) . .
C18 C19 C20 C40 -158.8(2) . .
C23 C19 C20 C40 -3.7(4) . .
C18 C19 C20 C21 -17.2(4) . .
C23 C19 C20 C21 137.9(3) . .
C22 C21 C20 C19 -0.9(4) . .
C37 C21 C20 C19 -147.1(3) . .
C22 C21 C20 C40 145.7(3) . .
C37 C21 C20 C40 -0.5(3) . .
C15 C16 C36 C38 6.2(4) . .
C1 C16 C36 C38 160.9(2) . .
C15 C16 C36 C35 -142.0(2) . .
C1 C16 C36 C35 12.7(3) . .
C19 C23 C39 C38 -141.2(3) . .
C15 C23 C39 C38 11.4(4) . .
C19 C23 C39 C113 -0.5(4) . .
C15 C23 C39 C113 152.2(2) . .
C16 C36 C38 C39 -9.9(4) . .
C35 C36 C38 C39 135.1(3) . .
C16 C36 C38 C53 -147.8(3) . .
C35 C36 C38 C53 -2.7(4) . .
C23 C39 C38 C36 0.8(4) . .
C113 C39 C38 C36 -144.8(2) . .
C23 C39 C38 C53 143.2(2) . .
C113 C39 C38 C53 -2.3(3) . .
C3 C2 C35 C43 -7.6(4) . .
C1 C2 C35 C43 -160.2(3) . .
C3 C2 C35 C36 141.7(3) . .
C1 C2 C35 C36 -10.9(3) . .
C38 C36 C35 C43 -0.2(4) . .
C16 C36 C35 C43 148.8(3) . .
C38 C36 C35 C2 -150.2(3) . .
C16 C36 C35 C2 -1.2(3) . .
C19 C20 C40 C113 2.1(4) . .
C21 C20 C40 C113 -143.5(3) . .
C19 C20 C40 C42 146.1(3) . .
C21 C20 C40 C42 0.4(3) . .
C2 C3 C45 C44 18.0(4) . .
S1 C3 C45 C44 -172.4(2) . .
C2 C3 C45 C46 -136.7(3) . .
S1 C3 C45 C46 32.9(4) . .
C113 C40 C42 C56 1.6(4) . .
C20 C40 C42 C56 -141.8(3) . .
C113 C40 C42 C37 143.3(3) . .
C20 C40 C42 C37 -0.2(3) . .
C44 C45 C46 C49 3.2(4) . .
C3 C45 C46 C49 157.5(3) . .
C44 C45 C46 C30 -148.7(3) . .
C3 C45 C46 C30 5.6(4) . .
C29 C30 C46 C49 -6.2(4) . .
C4 C30 C46 C49 -165.4(3) . .
C29 C30 C46 C45 145.8(3) . .
C4 C30 C46 C45 -13.4(4) . .
C22 C21 C37 C34 -1.0(4) . .
C20 C21 C37 C34 144.1(3) . .
C22 C21 C37 C42 -144.7(3) . .
C20 C21 C37 C42 0.4(3) . .
C56 C42 C37 C34 -1.6(4) . .
C40 C42 C37 C34 -143.0(3) . .
C56 C42 C37 C21 141.3(3) . .
C40 C42 C37 C21 -0.1(3) . .
C21 C37 C34 C33 0.8(4) . .
C42 C37 C34 C33 140.3(3) . .
C21 C37 C34 C51 -139.2(3) . .
C42 C37 C34 C51 0.2(4) . .
C22 C24 C33 C34 2.4(4) . .
C25 C24 C33 C34 -148.1(3) . .
C22 C24 C33 C32 142.3(3) . .
C25 C24 C33 C32 -8.2(4) . .
C37 C34 C33 C24 -1.6(4) . .
C51 C34 C33 C24 141.8(3) . .
C37 C34 C33 C32 -146.8(3) . .
C51 C34 C33 C32 -3.4(3) . .
C30 C29 C47 C48 6.0(4) . .
C27 C29 C47 C48 151.5(2) . .
C30 C29 C47 C31 -137.4(3) . .
C27 C29 C47 C31 8.1(3) . .
C24 C33 C32 C31 2.3(4) . .
C34 C33 C32 C31 147.8(3) . .
C24 C33 C32 C50 -140.4(3) . .
C34 C33 C32 C50 5.1(3) . .
C50 C32 C31 C47 6.3(4) . .
C33 C32 C31 C47 -132.4(3) . .
C50 C32 C31 C26 143.5(3) . .
C33 C32 C31 C26 4.8(4) . .
C48 C47 C31 C32 -1.2(4) . .
C29 C47 C31 C32 141.2(3) . .
C48 C47 C31 C26 -143.0(3) . .
C29 C47 C31 C26 -0.5(3) . .
C25 C26 C31 C32 -6.1(4) . .
C27 C26 C31 C32 -149.0(3) . .
C25 C26 C31 C47 135.6(3) . .
C27 C26 C31 C47 -7.3(3) . .
C31 C32 C50 C60 -5.3(4) . .
C33 C32 C50 C60 137.0(3) . .
C31 C32 C50 C51 -147.2(2) . .
C33 C32 C50 C51 -4.9(3) . .
C29 C47 C48 C60 -143.6(3) . .
C31 C47 C48 C60 -5.0(4) . .
C29 C47 C48 C49 -4.4(4) . .
C31 C47 C48 C49 134.2(3) . .
C45 C46 C49 C59 -4.0(4) . .
C30 C46 C49 C59 148.3(3) . .
C45 C46 C49 C48 -144.5(3) . .
C30 C46 C49 C48 7.8(4) . .
C47 C48 C49 C46 -2.5(4) . .
C60 C48 C49 C46 140.4(3) . .
C47 C48 C49 C59 -148.5(3) . .
C60 C48 C49 C59 -5.6(3) . .
C60 C50 C51 C57 2.8(4) . .
C32 C50 C51 C57 144.8(3) . .
C60 C50 C51 C34 -139.3(3) . .
C32 C50 C51 C34 2.7(3) . .
C37 C34 C51 C57 2.2(4) . .
C33 C34 C51 C57 -141.4(3) . .
C37 C34 C51 C50 144.1(3) . .
C33 C34 C51 C50 0.4(3) . .
C51 C50 C60 C61 -0.4(4) . .
C32 C50 C60 C61 -137.8(3) . .
C51 C50 C60 C48 136.5(3) . .
C32 C50 C60 C48 -0.9(4) . .
C47 C48 C60 C50 6.0(4) . .
C49 C48 C60 C50 -137.0(3) . .
C47 C48 C60 C61 147.7(2) . .
C49 C48 C60 C61 4.7(3) . .
C50 C51 C57 C62 -2.3(4) . .
C34 C51 C57 C62 134.7(3) . .
C50 C51 C57 C56 -140.1(3) . .
C34 C51 C57 C56 -3.2(4) . .
C50 C60 C61 C62 -2.5(4) . .
C48 C60 C61 C62 -143.9(3) . .
C50 C60 C61 C59 139.6(3) . .
C48 C60 C61 C59 -1.8(3) . .
C62 C61 C59 C58 -3.5(4) . .
C60 C61 C59 C58 -145.6(3) . .
C62 C61 C59 C49 140.3(3) . .
C60 C61 C59 C49 -1.8(3) . .
C46 C49 C59 C58 2.4(4) . .
C48 C49 C59 C58 148.3(3) . .
C46 C49 C59 C61 -141.4(3) . .
C48 C49 C59 C61 4.5(3) . .
C37 C42 C56 C55 -136.8(3) . .
C40 C42 C56 C55 -0.3(4) . .
C37 C42 C56 C57 0.7(4) . .
C40 C42 C56 C57 137.2(3) . .
C51 C57 C56 C42 1.7(4) . .
C62 C57 C56 C42 -140.9(3) . .
C51 C57 C56 C55 143.6(3) . .
C62 C57 C56 C55 1.0(3) . .
C61 C59 C58 C44 140.3(3) . .
C49 C59 C58 C44 0.2(4) . .
C61 C59 C58 C63 0.6(4) . .
C49 C59 C58 C63 -139.4(3) . .
C3 C45 C44 C43 -14.0(4) . .
C46 C45 C44 C43 141.1(3) . .
C3 C45 C44 C58 -155.9(3) . .
C46 C45 C44 C58 -0.8(4) . .
C59 C58 C44 C45 -0.9(4) . .
C63 C58 C44 C45 142.9(3) . .
C59 C58 C44 C43 -147.6(3) . .
C63 C58 C44 C43 -3.7(3) . .
C2 C35 C43 C44 11.6(4) . .
C36 C35 C43 C44 -135.0(3) . .
C2 C35 C43 C52 149.8(3) . .
C36 C35 C43 C52 3.2(4) . .
C45 C44 C43 C35 -0.3(4) . .
C58 C44 C43 C35 147.0(3) . .
C45 C44 C43 C52 -142.8(3) . .
C58 C44 C43 C52 4.5(3) . .
C36 C38 C53 C52 2.7(4) . .
C39 C38 C53 C52 -139.1(3) . .
C36 C38 C53 C54 144.2(3) . .
C39 C38 C53 C54 2.4(3) . .
C54 C53 C52 C63 0.1(4) . .
C38 C53 C52 C63 137.0(3) . .
C54 C53 C52 C43 -136.7(3) . .
C38 C53 C52 C43 0.3(4) . .
C35 C43 C52 C53 -3.3(4) . .
C44 C43 C52 C53 138.1(3) . .
C35 C43 C52 C63 -144.9(3) . .
C44 C43 C52 C63 -3.5(3) . .
C52 C53 C54 C55 -1.5(4) . .
C38 C53 C54 C55 -142.8(3) . .
C52 C53 C54 C113 139.7(3) . .
C38 C53 C54 C113 -1.5(3) . .
C53 C54 C55 C56 138.3(3) . .
C113 C54 C55 C56 1.4(4) . .
C53 C54 C55 C64 1.0(4) . .
C113 C54 C55 C64 -136.0(3) . .
C42 C56 C55 C54 -1.2(4) . .
C57 C56 C55 C54 -142.9(3) . .
C42 C56 C55 C64 140.4(3) . .
C57 C56 C55 C64 -1.3(3) . .
C53 C52 C63 C64 2.0(4) . .
C43 C52 C63 C64 143.4(3) . .
C53 C52 C63 C58 -140.3(3) . .
C43 C52 C63 C58 1.2(3) . .
C59 C58 C63 C64 2.5(4) . .
C44 C58 C63 C64 -140.7(3) . .
C59 C58 C63 C52 144.8(3) . .
C44 C58 C63 C52 1.6(3) . .
C52 C63 C64 C55 -2.5(4) . .
C58 C63 C64 C55 135.1(3) . .
C52 C63 C64 C62 -140.2(3) . .
C58 C63 C64 C62 -2.7(4) . .
C54 C55 C64 C63 1.0(4) . .
C56 C55 C64 C63 -141.1(3) . .
C54 C55 C64 C62 143.2(3) . .
C56 C55 C64 C62 1.1(3) . .
C60 C61 C62 C57 3.0(4) . .
C59 C61 C62 C57 -134.4(3) . .
C60 C61 C62 C64 140.8(3) . .
C59 C61 C62 C64 3.3(4) . .
C51 C57 C62 C61 -0.6(4) . .
C56 C57 C62 C61 141.7(3) . .
C51 C57 C62 C64 -142.7(3) . .
C56 C57 C62 C64 -0.3(3) . .
C63 C64 C62 C61 -0.2(4) . .
C55 C64 C62 C61 -142.5(3) . .
C63 C64 C62 C57 141.8(3) . .
C55 C64 C62 C57 -0.5(3) . .
C11 C10 C65 N1 -96.3(3) . .
C17 C10 C65 N1 141.4(2) . .
C9 C10 C65 N1 26.6(3) . .
C11 C10 C65 C66 81.9(3) . .
C17 C10 C65 C66 -40.4(3) . .
C9 C10 C65 C66 -155.2(3) . .
N1 C65 C66 C67 -0.2(4) . .
C10 C65 C66 C67 -178.2(3) . .
C65 C66 C67 C68 -0.4(5) . .
C66 C67 C68 C69 -0.2(5) . .
C67 C68 C69 N1 1.4(4) . .
C67 C68 C69 C70 -179.4(3) . .
C66 C65 N1 C69 1.3(4) . .
C10 C65 N1 C69 179.4(2) . .
C68 C69 N1 C65 -1.9(4) . .
C70 C69 N1 C65 178.8(2) . .
N1 C69 C70 C71 67.5(3) . .
C68 C69 C70 C71 -111.7(3) . .
N1 C69 C70 C72 -171.1(3) . .
C68 C69 C70 C72 9.6(4) . .
N1 C69 C70 C73 -51.1(3) . .
C68 C69 C70 C73 129.7(3) . .
C12 C13 C74 N2 152.0(2) . .
C18 C13 C74 N2 -86.2(3) . .
C14 C13 C74 N2 32.1(3) . .
C12 C13 C74 C75 -30.5(4) . .
C18 C13 C74 C75 91.3(3) . .
C14 C13 C74 C75 -150.4(3) . .
N2 C74 C75 C76 -0.7(4) . .
C13 C74 C75 C76 -177.9(3) . .
C74 C75 C76 C77 1.8(4) . .
C75 C76 C77 C78 -1.6(4) . .
C76 C77 C78 N2 0.1(5) . .
C76 C77 C78 C79 -177.3(3) . .
C75 C74 N2 C78 -0.8(4) . .
C13 C74 N2 C78 176.6(2) . .
C77 C78 N2 C74 1.1(4) . .
C79 C78 N2 C74 178.7(3) . .
N2 C78 C79 C80B -137.7(14) . .
C77 C78 C79 C80B 39.9(15) . .
N2 C78 C79 C81B 85(2) . .
C77 C78 C79 C81B -97(2) . .
N2 C78 C79 C82A 36.2(5) . .
C77 C78 C79 C82A -146.2(4) . .
N2 C78 C79 C81A 159.3(4) . .
C77 C78 C79 C81A -23.1(5) . .
N2 C78 C79 C80A -83.8(4) . .
C77 C78 C79 C80A 93.8(4) . .
N2 C78 C79 C82B -31.7(13) . .
C77 C78 C79 C82B 145.9(13) . .
N3 Ni1 N3 C83 -50(7) 3_566 .
N4 Ni1 N3 C83 -0.3(2) . .
N4 Ni1 N3 C83 179.7(2) 3_566 .
N3 Ni1 N3 C90 129(7) 3_566 3_566
N4 Ni1 N3 C90 178.8(2) . 3_566
N4 Ni1 N3 C90 -1.2(2) 3_566 3_566
C90 N3 C83 C84 -180.0(3) 3_566 .
Ni1 N3 C83 C84 -0.7(4) . .
C90 N3 C83 C94 -0.3(3) 3_566 3_566
Ni1 N3 C83 C94 178.95(19) . 3_566
N3 C83 C84 C85 1.7(5) . .
C94 C83 C84 C85 -177.9(3) 3_566 .
C83 C84 C85 N4 -1.5(5) . .
C83 C84 C85 C86 176.2(3) . .
C84 C85 N4 C88 178.9(3) . .
C86 C85 N4 C88 1.0(3) . .
C84 C85 N4 Ni1 0.3(4) . .
C86 C85 N4 Ni1 -177.66(17) . .
N3 Ni1 N4 C85 -179.5(2) 3_566 .
N3 Ni1 N4 C85 0.5(2) . .
N4 Ni1 N4 C85 154.5(2) 3_566 .
N3 Ni1 N4 C88 2.1(2) 3_566 .
N3 Ni1 N4 C88 -177.9(2) . .
N4 Ni1 N4 C88 -23.8(2) 3_566 .
C84 C85 C86 C87 -178.1(3) . .
N4 C85 C86 C87 -0.1(3) . .
C84 C85 C86 C97 4.4(4) . .
N4 C85 C86 C97 -177.6(2) . .
C85 C86 C87 C88 -0.8(3) . .
C97 C86 C87 C88 176.7(3) . .
C85 C86 C87 C99 175.6(3) . .
C97 C86 C87 C99 -6.9(5) . .
C85 N4 C88 C89 176.9(2) . .
Ni1 N4 C88 C89 -4.4(4) . .
C85 N4 C88 C87 -1.5(3) . .
Ni1 N4 C88 C87 177.17(17) . .
C86 C87 C88 C89 -177.0(2) . .
C99 C87 C88 C89 6.4(4) . .
C86 C87 C88 N4 1.4(3) . .
C99 C87 C88 N4 -175.1(2) . .
N4 C88 C89 C90 3.0(4) . .
C87 C88 C89 C90 -178.8(3) . .
C88 C89 C90 N3 0.6(4) . 3_566
C88 C89 C90 C91 179.4(3) . .
C89 C90 C91 C94 -177.9(3) . .
N3 C90 C91 C94 1.1(3) 3_566 .
C89 C90 C91 C92 -1.1(4) . .
N3 C90 C91 C92 177.9(3) 3_566 .
C87 C86 C97 C98 -86.4(4) . .
C85 C86 C97 C98 90.6(3) . .
C86 C87 C99 C100 -100.3(3) . .
C88 C87 C99 C100 75.5(3) . .
C94 C91 C92 C93 94.6(4) . .
C90 C91 C92 C93 -81.4(4) . .
C90 C91 C94 C83 -0.8(3) . 3_566
C92 C91 C94 C83 -177.4(3) . 3_566
C90 C91 C94 C95A 174.4(5) . .
C92 C91 C94 C95A -2.2(7) . .
C90 C91 C94 C95B -161.1(8) . .
C92 C91 C94 C95B 22.3(9) . .
C91 C94 C95A C96A 98.5(5) . .
C83 C94 C95A C96A -87.0(5) 3_566 .
C95B C94 C95A C96A 7(2) . .
C91 C94 C95B C96B -112.2(10) . .
C83 C94 C95B C96B 90.5(12) 3_566 .
C95A C94 C95B C96B -9.0(18) . .
C106 C105 C104 C103 -1.0(5) . .
C105 C104 C103 C102 1.2(5) . .
C104 C103 C102 C101 -0.4(5) . .
C103 C102 C101 C106 -0.6(5) . .
C104 C105 C106 C101 0.1(5) . .
C102 C101 C106 C105 0.8(5) . .
C20 C40 C113 C39 0.3(4) . .
C42 C40 C113 C39 -139.4(3) . .
C20 C40 C113 C54 138.2(3) . .
C42 C40 C113 C54 -1.4(4) . .
C23 C39 C113 C40 -1.1(4) . .
C38 C39 C113 C40 143.9(3) . .
C23 C39 C113 C54 -143.6(3) . .
C38 C39 C113 C54 1.4(3) . .
C55 C54 C113 C40 -0.1(4) . .
C53 C54 C113 C40 -142.0(3) . .
C55 C54 C113 C39 142.0(3) . .
C53 C54 C113 C39 0.1(3) . .
C111 C112 C110 C109 0.5(8) . .
C108 C107 C111 C112 0.7(8) . .
C110 C112 C111 C107 -0.7(8) . .
C112 C110 C109 C108 -0.4(8) . .
C111 C107 C108 C109 -0.6(8) . .
C110 C109 C108 C107 0.4(7) . .
