#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:41:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179123 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/85/4308510.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_4308510
loop_
_publ_author_name
'Serhiy Demeshko'
'Guido Leibeling'
'Walter Maringgele'
'Franc Meyer'
'Christopher Mennerich'
'Hans-Henning Klauss'
'Hans Pritzkow'
_publ_section_title
;
Structural Variety and Magnetic Properties of Tetranuclear Nickel(II)
Complexes with a Central μ4-Azide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              519
_journal_page_last               528
_journal_paper_doi               10.1021/ic049251p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C72 H128 N17 Ni4 O4 S8, Cl O4, C3 H6 O'
_chemical_formula_sum            'C75 H134 Cl N17 Ni4 O9 S8'
_chemical_formula_weight         1944.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.178(3)
_cell_angle_beta                 102.587(3)
_cell_angle_gamma                90.957(3)
_cell_formula_units_Z            2
_cell_length_a                   14.679(2)
_cell_length_b                   16.571(2)
_cell_length_c                   20.216(3)
_cell_measurement_temperature    297(2)
_cell_volume                     4699.3(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω-scans
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            75471
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         28487
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+7.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                20188
_reflns_number_total             28487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049251psi20041101_063453_3.cif
_cod_data_source_block           1e
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4699.0(12)
_cod_database_code               4308510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ni1 Ni 0.21505(3) 0.63519(2) 0.306369(18) 0.02705(8) Uani 1 1 d . . .
Ni2 Ni 0.34491(3) 0.39230(2) 0.260730(19) 0.02809(8) Uani 1 1 d . . .
Ni3 Ni 0.01894(3) 0.54306(2) 0.291182(19) 0.02746(8) Uani 1 1 d . . .
Ni4 Ni 0.15549(3) 0.30217(2) 0.261465(18) 0.02692(8) Uani 1 1 d . . .
Cl1 Cl -0.35270(13) 0.25879(11) 0.08381(9) 0.0983(5) Uani 1 1 d . . .
S1 S 0.30921(6) 0.67341(5) 0.22666(4) 0.04000(17) Uani 1 1 d . . .
S2 S 0.18132(10) 0.93686(7) 0.48517(6) 0.0668(3) Uani 1 1 d . . .
S3 S 0.38889(6) 0.47025(5) 0.18118(4) 0.04118(18) Uani 1 1 d . . .
S4 S 0.63832(9) 0.18285(9) 0.34278(8) 0.0760(4) Uani 1 1 d . . .
S5 S -0.08916(6) 0.45748(5) 0.19319(4) 0.04101(18) Uani 1 1 d . . .
S6 S -0.19982(9) 0.76488(8) 0.43890(6) 0.0702(3) Uani 1 1 d . . .
S7 S 0.00177(6) 0.25831(5) 0.18043(4) 0.03933(17) Uani 1 1 d . . .
S8 S 0.28348(8) 0.01034(6) 0.35058(7) 0.0610(3) Uani 1 1 d . . .
O1 O 0.12242(15) 0.71197(13) 0.26724(11) 0.0350(4) Uani 1 1 d . . .
O2 O -0.01708(15) 0.64677(13) 0.25394(12) 0.0363(5) Uani 1 1 d . . .
O3 O 0.34431(16) 0.28342(13) 0.19353(12) 0.0371(5) Uani 1 1 d . A .
O4 O 0.20952(15) 0.22009(13) 0.19526(11) 0.0353(4) Uani 1 1 d . A .
O5 O -0.3668(6) 0.3041(5) 0.1423(3) 0.188(3) Uani 1 1 d . . .
O6 O -0.3563(9) 0.1749(5) 0.0794(6) 0.273(6) Uani 1 1 d . . .
O7 O -0.4068(10) 0.2816(9) 0.0305(5) 0.308(8) Uani 1 1 d . . .
O8 O -0.2638(6) 0.2750(7) 0.0797(7) 0.257(5) Uani 1 1 d . . .
N1 N 0.32177(17) 0.57211(14) 0.35082(12) 0.0293(5) Uani 1 1 d . . .
N2 N 0.36594(17) 0.50219(15) 0.33267(13) 0.0315(5) Uani 1 1 d . . .
N3 N 0.29523(18) 0.73794(15) 0.38142(13) 0.0341(5) Uani 1 1 d . . .
N4 N 0.49215(18) 0.38592(17) 0.30401(15) 0.0372(6) Uani 1 1 d . . .
N5 N 0.03910(17) 0.43989(14) 0.33404(12) 0.0291(5) Uani 1 1 d . . .
N6 N 0.08947(17) 0.37113(14) 0.33025(12) 0.0287(5) Uani 1 1 d . . .
N7 N -0.09571(18) 0.55365(16) 0.34412(14) 0.0354(5) Uani 1 1 d . . .
N8 N 0.12158(19) 0.20588(15) 0.31319(14) 0.0348(5) Uani 1 1 d . . .
N9 N 0.13352(18) 0.53092(15) 0.23606(13) 0.0315(5) Uani 1 1 d . . .
N10 N 0.16471(16) 0.46605(14) 0.22654(11) 0.0258(4) Uani 1 1 d . . .
N11 N 0.19535(18) 0.40116(15) 0.21587(13) 0.0313(5) Uani 1 1 d . . .
N12 N 0.12382(18) 0.61274(16) 0.37022(13) 0.0332(5) Uani 1 1 d . . .
N13 N 0.1474(2) 0.5962(2) 0.42604(15) 0.0445(7) Uani 1 1 d . . .
N14 N 0.1694(4) 0.5818(4) 0.4799(2) 0.0945(17) Uani 1 1 d . . .
N15 N 0.29131(18) 0.33074(16) 0.32606(13) 0.0339(5) Uani 1 1 d . . .
N16 N 0.3069(2) 0.3558(2) 0.38716(16) 0.0533(8) Uani 1 1 d . . .
N17 N 0.3225(4) 0.3793(4) 0.4460(2) 0.110(2) Uani 1 1 d . . .
C1 C 0.4471(2) 0.5065(2) 0.37967(17) 0.0390(7) Uani 1 1 d . . .
C2 C 0.4572(2) 0.5796(2) 0.42864(17) 0.0427(7) Uani 1 1 d . . .
H2 H 0.5070 0.5983 0.4661 0.061(9) Uiso 1 1 calc R . .
C3 C 0.3762(2) 0.61757(19) 0.40863(16) 0.0355(6) Uani 1 1 d . . .
C4 C 0.3420(2) 0.69829(19) 0.43893(16) 0.0389(7) Uani 1 1 d . . .
H4A H 0.2982 0.6891 0.4668 0.0574(19) Uiso 1 1 calc R . .
H4B H 0.3942 0.7339 0.4684 0.0574(19) Uiso 1 1 calc R . .
C5 C 0.3664(3) 0.7736(2) 0.35197(19) 0.0438(8) Uani 1 1 d . . .
H5A H 0.4202 0.7402 0.3559 0.0574(19) Uiso 1 1 calc R . .
H5B H 0.3868 0.8285 0.3788 0.0574(19) Uiso 1 1 calc R . .
C6 C 0.3310(3) 0.7785(2) 0.2775(2) 0.0488(8) Uani 1 1 d . . .
H6A H 0.3770 0.8083 0.2619 0.0574(19) Uiso 1 1 calc R . .
H6B H 0.2737 0.8073 0.2720 0.0574(19) Uiso 1 1 calc R . .
C7 C 0.2306(2) 0.80043(19) 0.40381(17) 0.0397(7) Uani 1 1 d . . .
H7A H 0.1772 0.7715 0.4117 0.0574(19) Uiso 1 1 calc R . .
H7B H 0.2076 0.8279 0.3657 0.0574(19) Uiso 1 1 calc R . .
C8 C 0.2692(3) 0.8660(2) 0.4679(2) 0.0483(8) Uani 1 1 d . . .
H8A H 0.3228 0.8959 0.4612 0.0574(19) Uiso 1 1 calc R . .
H8B H 0.2900 0.8401 0.5072 0.0574(19) Uiso 1 1 calc R . .
C9 C 0.2324(3) 0.6905(3) 0.1471(2) 0.0569(10) Uani 1 1 d . . .
H9 H 0.1777 0.7174 0.1594 0.071(7) Uiso 1 1 calc R . .
C10 C 0.2776(6) 0.7449(5) 0.1113(3) 0.131(3) Uani 1 1 d . . .
H10A H 0.3312 0.7197 0.0983 0.121(5) Uiso 1 1 calc R . .
H10B H 0.2969 0.7972 0.1419 0.121(5) Uiso 1 1 calc R . .
H10C H 0.2339 0.7529 0.0706 0.121(5) Uiso 1 1 calc R . .
C11 C 0.1988(5) 0.6093(4) 0.1003(3) 0.0933(19) Uani 1 1 d . . .
H11A H 0.1528 0.6177 0.0609 0.121(5) Uiso 1 1 calc R . .
H11B H 0.1714 0.5748 0.1248 0.121(5) Uiso 1 1 calc R . .
H11C H 0.2506 0.5831 0.0851 0.121(5) Uiso 1 1 calc R . .
C12 C 0.1318(5) 0.8935(4) 0.5460(4) 0.0917(18) Uani 1 1 d . . .
H12 H 0.1836 0.8937 0.5859 0.103(10) Uiso 1 1 calc R . .
C13 C 0.0932(8) 0.8107(5) 0.5248(6) 0.193(6) Uani 1 1 d . . .
H13A H 0.0640 0.7970 0.5597 0.185(8) Uiso 1 1 calc R . .
H13B H 0.1420 0.7742 0.5185 0.185(8) Uiso 1 1 calc R . .
H13C H 0.0474 0.8050 0.4820 0.185(8) Uiso 1 1 calc R . .
C14 C 0.0656(8) 0.9473(6) 0.5717(6) 0.182(5) Uani 1 1 d . . .
H14A H 0.0087 0.9426 0.5368 0.185(8) Uiso 1 1 calc R . .
H14B H 0.0914 1.0032 0.5831 0.185(8) Uiso 1 1 calc R . .
H14C H 0.0527 0.9320 0.6123 0.185(8) Uiso 1 1 calc R . .
C15 C 0.5092(3) 0.4356(2) 0.3749(2) 0.0488(9) Uani 1 1 d . . .
H15A H 0.5741 0.4566 0.3893 0.0574(19) Uiso 1 1 calc R . .
H15B H 0.4983 0.4009 0.4062 0.0574(19) Uiso 1 1 calc R . .
C16 C 0.5474(2) 0.4186(3) 0.2606(2) 0.0540(9) Uani 1 1 d . . .
H16A H 0.5519 0.3749 0.2221 0.0574(19) Uiso 1 1 calc R . .
H16B H 0.6102 0.4348 0.2879 0.0574(19) Uiso 1 1 calc R . .
C17 C 0.5066(3) 0.4919(3) 0.2321(2) 0.0616(11) Uani 1 1 d . . .
H17A H 0.5459 0.5089 0.2038 0.0574(19) Uiso 1 1 calc R . .
H17B H 0.5073 0.5376 0.2704 0.0574(19) Uiso 1 1 calc R . .
C18 C 0.5163(3) 0.2998(2) 0.3071(2) 0.0499(9) Uani 1 1 d . . .
H18A H 0.5051 0.2679 0.2602 0.0574(19) Uiso 1 1 calc R . .
H18B H 0.4741 0.2765 0.3304 0.0574(19) Uiso 1 1 calc R . .
C19 C 0.6166(3) 0.2893(3) 0.3439(3) 0.0751(15) Uani 1 1 d . . .
H19A H 0.6281 0.3192 0.3915 0.0574(19) Uiso 1 1 calc R . .
H19B H 0.6597 0.3127 0.3214 0.0574(19) Uiso 1 1 calc R . .
C20 C 0.4007(4) 0.4023(3) 0.1011(2) 0.0610(11) Uani 1 1 d . . .
H20 H 0.4333 0.3537 0.1119 0.071(7) Uiso 1 1 calc R . .
C21 C 0.3016(4) 0.3764(3) 0.0602(2) 0.0737(14) Uani 1 1 d . . .
H21A H 0.2687 0.4245 0.0522 0.121(5) Uiso 1 1 calc R . .
H21B H 0.2701 0.3466 0.0857 0.121(5) Uiso 1 1 calc R . .
H21C H 0.3034 0.3417 0.0165 0.121(5) Uiso 1 1 calc R . .
C22 C 0.4544(5) 0.4470(4) 0.0612(3) 0.105(2) Uani 1 1 d . . .
H22A H 0.4525 0.4130 0.0166 0.121(5) Uiso 1 1 calc R . .
H22B H 0.5182 0.4584 0.0864 0.121(5) Uiso 1 1 calc R . .
H22C H 0.4264 0.4978 0.0553 0.121(5) Uiso 1 1 calc R . .
C23 C 0.6711(4) 0.1505(4) 0.2605(3) 0.0911(18) Uani 1 1 d . . .
H23 H 0.6248 0.1682 0.2242 0.103(10) Uiso 1 1 calc R . .
C24 C 0.6669(6) 0.0554(5) 0.2468(5) 0.148(4) Uani 1 1 d . . .
H24A H 0.6801 0.0346 0.2023 0.185(8) Uiso 1 1 calc R . .
H24B H 0.6056 0.0349 0.2474 0.185(8) Uiso 1 1 calc R . .
H24C H 0.7124 0.0376 0.2820 0.185(8) Uiso 1 1 calc R . .
C25 C 0.7657(5) 0.1856(7) 0.2613(5) 0.148(4) Uani 1 1 d . . .
H25A H 0.8118 0.1659 0.2949 0.185(8) Uiso 1 1 calc R . .
H25B H 0.7671 0.2447 0.2730 0.185(8) Uiso 1 1 calc R . .
H25C H 0.7789 0.1688 0.2163 0.185(8) Uiso 1 1 calc R . .
C26 C 0.0714(2) 0.32948(17) 0.37737(15) 0.0323(6) Uani 1 1 d . . .
C27 C 0.0084(2) 0.3696(2) 0.41216(17) 0.0392(7) Uani 1 1 d . . .
H27 H -0.0163 0.3538 0.4467 0.061(9) Uiso 1 1 calc R . .
C28 C -0.0092(2) 0.4390(2) 0.38339(16) 0.0358(6) Uani 1 1 d . . .
C29 C -0.0668(3) 0.5098(2) 0.40228(19) 0.0424(8) Uani 1 1 d . . .
H29A H -0.1221 0.4896 0.4145 0.0574(19) Uiso 1 1 calc R . .
H29B H -0.0309 0.5481 0.4424 0.0574(19) Uiso 1 1 calc R . .
C30 C -0.1828(3) 0.5153(3) 0.2958(2) 0.0552(10) Uani 1 1 d . . .
H30A H -0.2113 0.5554 0.2700 0.0574(19) Uiso 1 1 calc R . .
H30B H -0.2260 0.5010 0.3225 0.0574(19) Uiso 1 1 calc R . .
C31 C -0.1692(3) 0.4392(3) 0.2454(2) 0.0558(10) Uani 1 1 d . . .
H31A H -0.2293 0.4185 0.2153 0.0574(19) Uiso 1 1 calc R . .
H31B H -0.1460 0.3970 0.2709 0.0574(19) Uiso 1 1 calc R . .
C32 C -0.1086(3) 0.6416(2) 0.3723(2) 0.0455(8) Uani 1 1 d . . .
H32A H -0.1294 0.6686 0.3337 0.0574(19) Uiso 1 1 calc R . .
H32B H -0.0481 0.6675 0.3979 0.0574(19) Uiso 1 1 calc R . .
C33 C -0.1774(3) 0.6572(3) 0.4195(2) 0.0604(11) Uani 1 1 d . . .
H33A H -0.1521 0.6390 0.4622 0.0574(19) Uiso 1 1 calc R . .
H33B H -0.2357 0.6253 0.3971 0.0574(19) Uiso 1 1 calc R . .
C34 C -0.1504(3) 0.5237(3) 0.1369(2) 0.0633(11) Uani 1 1 d . . .
H34 H -0.1544 0.5780 0.1653 0.071(7) Uiso 1 1 calc R . .
C35 C -0.2469(4) 0.4901(5) 0.0996(4) 0.113(3) Uani 1 1 d . . .
H35A H -0.2735 0.5247 0.0683 0.121(5) Uiso 1 1 calc R . .
H35B H -0.2849 0.4888 0.1325 0.121(5) Uiso 1 1 calc R . .
H35C H -0.2443 0.4353 0.0740 0.121(5) Uiso 1 1 calc R . .
C36 C -0.0868(4) 0.5327(3) 0.0875(3) 0.0774(15) Uani 1 1 d . . .
H36A H -0.0827 0.4799 0.0591 0.121(5) Uiso 1 1 calc R . .
H36B H -0.0255 0.5536 0.1139 0.121(5) Uiso 1 1 calc R . .
H36C H -0.1123 0.5703 0.0587 0.121(5) Uiso 1 1 calc R . .
C37 C -0.2901(3) 0.7742(3) 0.3649(3) 0.0705(13) Uani 1 1 d . . .
H37 H -0.2684 0.7521 0.3228 0.103(10) Uiso 1 1 calc R . .
C38 C -0.3022(6) 0.8668(4) 0.3692(4) 0.129(3) Uani 1 1 d . . .
H38A H -0.3507 0.8747 0.3311 0.185(8) Uiso 1 1 calc R . .
H38B H -0.2446 0.8935 0.3672 0.185(8) Uiso 1 1 calc R . .
H38C H -0.3188 0.8900 0.4119 0.185(8) Uiso 1 1 calc R . .
C39 C -0.3790(5) 0.7283(6) 0.3624(5) 0.145(4) Uani 1 1 d . . .
H39A H -0.4096 0.7580 0.3962 0.185(8) Uiso 1 1 calc R . .
H39B H -0.3658 0.6747 0.3723 0.185(8) Uiso 1 1 calc R . .
H39C H -0.4190 0.7223 0.3171 0.185(8) Uiso 1 1 calc R . .
C40 C 0.1203(3) 0.25193(18) 0.38362(16) 0.0373(7) Uani 1 1 d . . .
H40A H 0.1837 0.2651 0.4108 0.0574(19) Uiso 1 1 calc R . .
H40B H 0.0878 0.2185 0.4067 0.0574(19) Uiso 1 1 calc R . .
C41 C 0.0268(2) 0.1672(2) 0.27908(19) 0.0425(7) Uani 1 1 d . . .
H41A H -0.0194 0.2011 0.2966 0.0574(19) Uiso 1 1 calc R . .
H41B H 0.0210 0.1137 0.2910 0.0574(19) Uiso 1 1 calc R . .
C42 C 0.0066(3) 0.1566(2) 0.2014(2) 0.0474(8) Uani 1 1 d . . .
H42A H -0.0526 0.1253 0.1807 0.0574(19) Uiso 1 1 calc R . .
H42B H 0.0554 0.1271 0.1834 0.0574(19) Uiso 1 1 calc R . .
C43 C 0.1949(3) 0.1445(2) 0.31382(19) 0.0413(7) Uani 1 1 d . . .
H43A H 0.2553 0.1745 0.3242 0.0574(19) Uiso 1 1 calc R . .
H43B H 0.1858 0.1115 0.2674 0.0574(19) Uiso 1 1 calc R . .
C44 C 0.1993(3) 0.0866(2) 0.3634(2) 0.0521(9) Uani 1 1 d . . .
H44A H 0.1380 0.0592 0.3565 0.0574(19) Uiso 1 1 calc R . .
H44B H 0.2163 0.1179 0.4106 0.0574(19) Uiso 1 1 calc R . .
C45 C 0.0117(3) 0.2336(3) 0.09020(19) 0.0541(9) Uani 1 1 d . . .
H45 H 0.0709 0.2075 0.0889 0.071(7) Uiso 1 1 calc R . .
C46 C -0.0667(5) 0.1733(5) 0.0462(3) 0.106(2) Uani 1 1 d . . .
H46A H -0.1254 0.1984 0.0451 0.121(5) Uiso 1 1 calc R . .
H46B H -0.0673 0.1248 0.0656 0.121(5) Uiso 1 1 calc R . .
H46C H -0.0572 0.1584 0.0000 0.121(5) Uiso 1 1 calc R . .
C47 C 0.0157(6) 0.3114(4) 0.0642(3) 0.096(2) Uani 1 1 d . . .
H47A H 0.0240 0.2990 0.0176 0.121(5) Uiso 1 1 calc R . .
H47B H 0.0673 0.3471 0.0931 0.121(5) Uiso 1 1 calc R . .
H47C H -0.0415 0.3383 0.0652 0.121(5) Uiso 1 1 calc R . .
C48 C 0.3959(4) 0.0687(3) 0.3748(3) 0.0719(13) Uani 1 1 d . . .
H48 H 0.3960 0.1055 0.3423 0.103(10) Uiso 1 1 calc R . .
C49 C 0.4153(6) 0.1199(6) 0.4460(4) 0.135(3) Uani 1 1 d . . .
H49A H 0.4106 0.0855 0.4784 0.185(8) Uiso 1 1 calc R . .
H49B H 0.3706 0.1614 0.4484 0.185(8) Uiso 1 1 calc R . .
H49C H 0.4772 0.1458 0.4571 0.185(8) Uiso 1 1 calc R . .
C50 C 0.4692(4) 0.0068(4) 0.3653(5) 0.111(3) Uani 1 1 d . . .
H50A H 0.5296 0.0355 0.3749 0.185(8) Uiso 1 1 calc R . .
H50B H 0.4547 -0.0239 0.3185 0.185(8) Uiso 1 1 calc R . .
H50C H 0.4700 -0.0302 0.3965 0.185(8) Uiso 1 1 calc R . .
C51 C 0.0347(2) 0.70704(18) 0.25127(15) 0.0320(6) Uani 1 1 d . . .
C52 C -0.0134(2) 0.77957(19) 0.22371(17) 0.0385(7) Uani 1 1 d D . .
C53 C -0.0401(5) 0.7564(3) 0.1447(2) 0.090(2) Uani 1 1 d D . .
H53A H -0.0835 0.7082 0.1304 0.122(7) Uiso 1 1 calc R . .
H53B H 0.0154 0.7427 0.1272 0.122(7) Uiso 1 1 calc R . .
C54 C -0.0857(6) 0.8286(4) 0.1140(3) 0.099(2) Uani 1 1 d D . .
H54 H -0.1019 0.8129 0.0634 0.136(15) Uiso 1 1 calc R . .
C55 C -0.1715(5) 0.8425(5) 0.1401(4) 0.115(3) Uani 1 1 d D . .
H55A H -0.2113 0.7920 0.1266 0.122(7) Uiso 1 1 calc R . .
H55B H -0.2055 0.8844 0.1193 0.122(7) Uiso 1 1 calc R . .
C56 C -0.1496(5) 0.8699(4) 0.2191(5) 0.113(3) Uani 1 1 d D . .
H56 H -0.2070 0.8819 0.2354 0.136(15) Uiso 1 1 calc R . .
C57 C -0.0997(4) 0.7987(3) 0.2508(4) 0.089(2) Uani 1 1 d D . .
H57A H -0.0828 0.8151 0.3008 0.122(7) Uiso 1 1 calc R . .
H57B H -0.1420 0.7498 0.2386 0.122(7) Uiso 1 1 calc R . .
C58 C 0.0527(3) 0.8569(2) 0.2427(3) 0.0674(12) Uani 1 1 d D . .
H58A H 0.1082 0.8450 0.2248 0.122(7) Uiso 1 1 calc R . .
H58B H 0.0718 0.8737 0.2927 0.122(7) Uiso 1 1 calc R . .
C59 C 0.0033(4) 0.9282(3) 0.2120(3) 0.0742(14) Uani 1 1 d D . .
H59 H 0.0463 0.9774 0.2250 0.136(15) Uiso 1 1 calc R . .
C60 C -0.0234(5) 0.9031(3) 0.1356(3) 0.100(2) Uani 1 1 d D . .
H60A H -0.0545 0.9474 0.1164 0.122(7) Uiso 1 1 calc R . .
H60B H 0.0324 0.8933 0.1176 0.122(7) Uiso 1 1 calc R . .
C61 C -0.0805(5) 0.9461(3) 0.2411(3) 0.094(2) Uani 1 1 d D . .
H61A H -0.1103 0.9925 0.2246 0.122(7) Uiso 1 1 calc R . .
H61B H -0.0619 0.9607 0.2912 0.122(7) Uiso 1 1 calc R . .
C62 C 0.2861(2) 0.22229(18) 0.17715(15) 0.0318(6) Uani 1 1 d . . .
C63 C 0.3131(7) 0.1465(7) 0.1310(5) 0.037(3) Uani 0.593(11) 1 d PD A 1
C64 C 0.3553(8) 0.0889(5) 0.1782(4) 0.063(3) Uani 0.593(11) 1 d PD A 1
H64A H 0.3108 0.0759 0.2043 0.106(8) Uiso 0.593(11) 1 calc PR A 1
H64B H 0.4110 0.1158 0.2108 0.106(8) Uiso 0.593(11) 1 calc PR A 1
C65 C 0.3804(10) 0.0088(6) 0.1344(5) 0.079(5) Uani 0.593(11) 1 d PD A 1
H65 H 0.4071 -0.0278 0.1653 0.12(2) Uiso 0.593(11) 1 calc PR A 1
C66 C 0.2934(11) -0.0332(6) 0.0855(9) 0.111(7) Uani 0.593(11) 1 d PD A 1
H66A H 0.2476 -0.0443 0.1113 0.106(8) Uiso 0.593(11) 1 calc PR A 1
H66B H 0.3077 -0.0853 0.0597 0.106(8) Uiso 0.593(11) 1 calc PR A 1
C67 C 0.2542(8) 0.0223(7) 0.0363(7) 0.091(6) Uani 0.593(11) 1 d PD A 1
H67 H 0.1982 -0.0053 0.0032 0.12(2) Uiso 0.593(11) 1 calc PR A 1
C68 C 0.2274(6) 0.1034(6) 0.0787(5) 0.077(4) Uani 0.593(11) 1 d PD A 1
H68A H 0.2016 0.1394 0.0478 0.106(8) Uiso 0.593(11) 1 calc PR A 1
H68B H 0.1801 0.0909 0.1027 0.106(8) Uiso 0.593(11) 1 calc PR A 1
C69 C 0.3865(7) 0.1646(4) 0.0909(5) 0.058(2) Uani 0.593(11) 1 d PD A 1
H69A H 0.4428 0.1910 0.1232 0.106(8) Uiso 0.593(11) 1 calc PR A 1
H69B H 0.3624 0.2018 0.0606 0.106(8) Uiso 0.593(11) 1 calc PR A 1
C70 C 0.4098(9) 0.0830(5) 0.0477(5) 0.068(3) Uani 0.593(11) 1 d PD A 1
H70 H 0.4564 0.0952 0.0223 0.12(2) Uiso 0.593(11) 1 calc PR A 1
C71 C 0.4505(8) 0.0279(7) 0.0958(5) 0.072(3) Uani 0.593(11) 1 d PD A 1
H71A H 0.4676 -0.0227 0.0695 0.106(8) Uiso 0.593(11) 1 calc PR A 1
H71B H 0.5064 0.0550 0.1280 0.106(8) Uiso 0.593(11) 1 calc PR A 1
C72 C 0.3259(9) 0.0413(7) -0.0024(5) 0.083(4) Uani 0.593(11) 1 d PD A 1
H72A H 0.3423 -0.0093 -0.0291 0.106(8) Uiso 0.593(11) 1 calc PR A 1
H72B H 0.3005 0.0767 -0.0341 0.106(8) Uiso 0.593(11) 1 calc PR A 1
C63A C 0.3054(9) 0.1383(9) 0.1331(6) 0.034(4) Uani 0.407(11) 1 d PD A 2
C64A C 0.4014(11) 0.1136(10) 0.1640(9) 0.120(10) Uani 0.407(11) 1 d PD A 2
H64C H 0.4044 0.1056 0.2106 0.106(8) Uiso 0.407(11) 1 calc PR A 2
H64D H 0.4483 0.1564 0.1659 0.106(8) Uiso 0.407(11) 1 calc PR A 2
C65A C 0.4197(11) 0.0325(11) 0.1176(12) 0.16(2) Uani 0.407(11) 1 d PD A 2
H65A H 0.4810 0.0151 0.1383 0.12(2) Uiso 0.407(11) 1 calc PR A 2
C66A C 0.3485(16) -0.0338(10) 0.1129(11) 0.114(10) Uani 0.407(11) 1 d PD A 2
H66C H 0.3473 -0.0424 0.1588 0.106(8) Uiso 0.407(11) 1 calc PR A 2
H66D H 0.3637 -0.0849 0.0861 0.106(8) Uiso 0.407(11) 1 calc PR A 2
C67A C 0.2531(11) -0.0092(8) 0.0780(10) 0.078(5) Uani 0.407(11) 1 d PD A 2
H67A H 0.2052 -0.0533 0.0732 0.12(2) Uiso 0.407(11) 1 calc PR A 2
C68A C 0.2310(11) 0.0713(7) 0.1256(10) 0.094(7) Uani 0.407(11) 1 d PD A 2
H68C H 0.1704 0.0889 0.1053 0.106(8) Uiso 0.407(11) 1 calc PR A 2
H68D H 0.2291 0.0605 0.1707 0.106(8) Uiso 0.407(11) 1 calc PR A 2
C69A C 0.3067(15) 0.1539(6) 0.0611(6) 0.085(6) Uani 0.407(11) 1 d PD A 2
H69C H 0.3538 0.1973 0.0647 0.106(8) Uiso 0.407(11) 1 calc PR A 2
H69D H 0.2463 0.1711 0.0399 0.106(8) Uiso 0.407(11) 1 calc PR A 2
C70A C 0.3294(18) 0.0724(9) 0.0162(8) 0.114(11) Uani 0.407(11) 1 d PD A 2
H70A H 0.3316 0.0823 -0.0297 0.12(2) Uiso 0.407(11) 1 calc PR A 2
C71A C 0.4219(14) 0.0467(13) 0.0488(14) 0.17(2) Uani 0.407(11) 1 d PD A 2
H71C H 0.4366 -0.0034 0.0204 0.106(8) Uiso 0.407(11) 1 calc PR A 2
H71D H 0.4699 0.0893 0.0525 0.106(8) Uiso 0.407(11) 1 calc PR A 2
C72A C 0.2553(14) 0.0086(9) 0.0085(8) 0.085(7) Uani 0.407(11) 1 d PD A 2
H72C H 0.2669 -0.0412 -0.0219 0.106(8) Uiso 0.407(11) 1 calc PR A 2
H72D H 0.1954 0.0273 -0.0120 0.106(8) Uiso 0.407(11) 1 calc PR A 2
C73 C 0.5597(10) 0.7647(12) 0.1543(5) 0.192(7) Uani 1 1 d . . .
C74 C 0.5585(8) 0.8164(8) 0.1067(7) 0.175(5) Uani 1 1 d . . .
H74A H 0.5772 0.8718 0.1312 0.263 Uiso 1 1 calc R . .
H74B H 0.4964 0.8147 0.0785 0.263 Uiso 1 1 calc R . .
H74C H 0.6010 0.7979 0.0777 0.263 Uiso 1 1 calc R . .
O9 O 0.5338(8) 0.8092(8) 0.2090(6) 0.258(5) Uani 1 1 d . . .
C75 C 0.5696(19) 0.6859(9) 0.1448(10) 0.351(17) Uani 1 1 d . . .
H75A H 0.5592 0.6657 0.1841 0.526 Uiso 1 1 calc R . .
H75B H 0.6318 0.6751 0.1392 0.526 Uiso 1 1 calc R . .
H75C H 0.5251 0.6586 0.1040 0.526 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Ni1 N1 171.78(9) . . ?
O1 Ni1 N12 88.36(9) . . ?
N1 Ni1 N12 95.49(10) . . ?
O1 Ni1 N9 90.03(9) . . ?
N1 Ni1 N9 97.67(9) . . ?
N12 Ni1 N9 82.29(10) . . ?
O1 Ni1 N3 91.06(10) . . ?
N1 Ni1 N3 81.38(10) . . ?
N12 Ni1 N3 95.09(10) . . ?
N9 Ni1 N3 177.13(10) . . ?
O1 Ni1 S1 84.98(7) . . ?
N1 Ni1 S1 91.07(7) . . ?
N12 Ni1 S1 173.33(8) . . ?
N9 Ni1 S1 98.12(7) . . ?
N3 Ni1 S1 84.62(7) . . ?
O3 Ni2 N2 171.86(10) . . ?
O3 Ni2 N15 90.10(10) . . ?
N2 Ni2 N15 92.24(10) . . ?
O3 Ni2 N4 90.42(10) . . ?
N2 Ni2 N4 81.53(10) . . ?
N15 Ni2 N4 98.59(10) . . ?
O3 Ni2 N11 90.13(9) . . ?
N2 Ni2 N11 97.91(9) . . ?
N15 Ni2 N11 82.46(10) . . ?
N4 Ni2 N11 178.82(10) . . ?
O3 Ni2 S3 91.92(7) . . ?
N2 Ni2 S3 86.65(7) . . ?
N15 Ni2 S3 173.15(8) . . ?
N4 Ni2 S3 87.94(8) . . ?
N11 Ni2 S3 90.99(7) . . ?
O2 Ni3 N5 172.19(9) . . ?
O2 Ni3 N12 89.92(10) . . ?
N5 Ni3 N12 92.04(10) . . ?
O2 Ni3 N7 90.62(10) . . ?
N5 Ni3 N7 81.60(10) . . ?
N12 Ni3 N7 99.04(10) . . ?
O2 Ni3 N9 89.45(9) . . ?
N5 Ni3 N9 98.32(9) . . ?
N12 Ni3 N9 81.93(10) . . ?
N7 Ni3 N9 179.03(10) . . ?
O2 Ni3 S5 91.26(7) . . ?
N5 Ni3 S5 87.60(7) . . ?
N12 Ni3 S5 173.78(8) . . ?
N7 Ni3 S5 87.06(8) . . ?
N9 Ni3 S5 91.97(7) . . ?
O4 Ni4 N6 171.67(9) . . ?
O4 Ni4 N15 89.31(10) . . ?
N6 Ni4 N15 94.64(10) . . ?
O4 Ni4 N11 90.39(9) . . ?
N6 Ni4 N11 97.39(9) . . ?
N15 Ni4 N11 82.69(10) . . ?
O4 Ni4 N8 91.03(9) . . ?
N6 Ni4 N8 81.39(9) . . ?
N15 Ni4 N8 94.10(10) . . ?
N11 Ni4 N8 176.47(10) . . ?
O4 Ni4 S7 85.94(7) . . ?
N6 Ni4 S7 89.93(7) . . ?
N15 Ni4 S7 175.13(8) . . ?
N11 Ni4 S7 98.42(7) . . ?
N8 Ni4 S7 84.90(8) . . ?
O7 Cl1 O5 109.7(6) . . ?
O7 Cl1 O8 106.2(9) . . ?
O5 Cl1 O8 108.6(6) . . ?
O7 Cl1 O6 113.4(8) . . ?
O5 Cl1 O6 115.9(7) . . ?
O8 Cl1 O6 102.3(7) . . ?
C6 S1 C9 101.0(2) . . ?
C6 S1 Ni1 90.82(12) . . ?
C9 S1 Ni1 110.41(15) . . ?
C8 S2 C12 102.3(2) . . ?
C17 S3 C20 104.7(2) . . ?
C17 S3 Ni2 92.58(14) . . ?
C20 S3 Ni2 111.27(14) . . ?
C19 S4 C23 102.4(3) . . ?
C31 S5 C34 104.7(2) . . ?
C31 S5 Ni3 92.62(13) . . ?
C34 S5 Ni3 109.05(15) . . ?
C37 S6 C33 102.0(2) . . ?
C42 S7 C45 100.69(19) . . ?
C42 S7 Ni4 90.84(13) . . ?
C45 S7 Ni4 112.13(14) . . ?
C44 S8 C48 104.8(2) . . ?
C51 O1 Ni1 131.49(19) . . ?
C51 O2 Ni3 129.2(2) . . ?
C62 O3 Ni2 129.29(19) . . ?
C62 O4 Ni4 130.93(19) . . ?
C3 N1 N2 107.9(2) . . ?
C3 N1 Ni1 112.7(2) . . ?
N2 N1 Ni1 137.90(19) . . ?
C1 N2 N1 107.2(2) . . ?
C1 N2 Ni2 112.1(2) . . ?
N1 N2 Ni2 140.57(19) . . ?
C5 N3 C7 111.8(3) . . ?
C5 N3 C4 109.8(3) . . ?
C7 N3 C4 112.0(2) . . ?
C5 N3 Ni1 110.39(19) . . ?
C7 N3 Ni1 109.52(19) . . ?
C4 N3 Ni1 103.03(18) . . ?
C15 N4 C16 112.5(3) . . ?
C15 N4 C18 109.3(3) . . ?
C16 N4 C18 109.0(3) . . ?
C15 N4 Ni2 105.40(19) . . ?
C16 N4 Ni2 109.2(2) . . ?
C18 N4 Ni2 111.4(2) . . ?
C28 N5 N6 107.4(2) . . ?
C28 N5 Ni3 112.50(19) . . ?
N6 N5 Ni3 140.05(18) . . ?
C26 N6 N5 107.8(2) . . ?
C26 N6 Ni4 112.24(18) . . ?
N5 N6 Ni4 137.83(18) . . ?
C30 N7 C29 111.7(3) . . ?
C30 N7 C32 109.9(3) . . ?
C29 N7 C32 109.4(3) . . ?
C30 N7 Ni3 109.7(2) . . ?
C29 N7 Ni3 105.03(18) . . ?
C32 N7 Ni3 110.9(2) . . ?
C40 N8 C41 109.1(3) . . ?
C40 N8 C43 112.5(3) . . ?
C41 N8 C43 112.2(3) . . ?
C40 N8 Ni4 103.09(17) . . ?
C41 N8 Ni4 110.1(2) . . ?
C43 N8 Ni4 109.55(18) . . ?
N10 N9 Ni1 121.0(2) . . ?
N10 N9 Ni3 117.02(19) . . ?
Ni1 N9 Ni3 92.83(9) . . ?
N11 N10 N9 178.9(3) . . ?
N10 N11 Ni4 121.13(19) . . ?
N10 N11 Ni2 117.4(2) . . ?
Ni4 N11 Ni2 91.92(9) . . ?
N13 N12 Ni3 122.7(2) . . ?
N13 N12 Ni1 125.5(2) . . ?
Ni3 N12 Ni1 96.87(10) . . ?
N14 N13 N12 178.6(5) . . ?
N16 N15 Ni2 122.0(2) . . ?
N16 N15 Ni4 124.4(2) . . ?
Ni2 N15 Ni4 96.49(11) . . ?
N17 N16 N15 179.4(6) . . ?
N2 C1 C2 110.5(3) . . ?
N2 C1 C15 119.3(3) . . ?
C2 C1 C15 130.1(3) . . ?
C3 C2 C1 103.7(3) . . ?
C3 C2 H2 128.1 . . ?
C1 C2 H2 128.1 . . ?
N1 C3 C2 110.7(3) . . ?
N1 C3 C4 117.8(3) . . ?
C2 C3 C4 131.5(3) . . ?
N3 C4 C3 108.8(2) . . ?
N3 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N3 C5 C6 112.9(3) . . ?
N3 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 S1 107.9(3) . . ?
C5 C6 H6A 110.1 . . ?
S1 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
S1 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N3 C7 C8 117.4(3) . . ?
N3 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
N3 C7 H7B 108.0 . . ?
C8 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 S2 110.6(3) . . ?
C7 C8 H8A 109.5 . . ?
S2 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
S2 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C11 111.0(5) . . ?
C10 C9 S1 112.9(4) . . ?
C11 C9 S1 109.3(3) . . ?
C10 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
S1 C9 H9 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 110.7(7) . . ?
C13 C12 S2 117.8(6) . . ?
C14 C12 S2 110.3(6) . . ?
C13 C12 H12 105.7 . . ?
C14 C12 H12 105.7 . . ?
S2 C12 H12 105.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C1 111.9(3) . . ?
N4 C15 H15A 109.2 . . ?
C1 C15 H15A 109.2 . . ?
N4 C15 H15B 109.2 . . ?
C1 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N4 C16 C17 114.1(3) . . ?
N4 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 S3 113.1(3) . . ?
C16 C17 H17A 109.0 . . ?
S3 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
S3 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N4 C18 C19 115.7(3) . . ?
N4 C18 H18A 108.4 . . ?
C19 C18 H18A 108.4 . . ?
N4 C18 H18B 108.4 . . ?
C19 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 S4 111.7(3) . . ?
C18 C19 H19A 109.3 . . ?
S4 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
S4 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C22 111.1(5) . . ?
C21 C20 S3 105.7(3) . . ?
C22 C20 S3 110.8(4) . . ?
C21 C20 H20 109.7 . . ?
C22 C20 H20 109.7 . . ?
S3 C20 H20 109.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 111.6(6) . . ?
C25 C23 S4 112.4(6) . . ?
C24 C23 S4 105.7(6) . . ?
C25 C23 H23 109.0 . . ?
C24 C23 H23 109.0 . . ?
S4 C23 H23 109.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 C27 110.5(3) . . ?
N6 C26 C40 117.6(3) . . ?
C27 C26 C40 131.9(3) . . ?
C26 C27 C28 103.8(3) . . ?
C26 C27 H27 128.1 . . ?
C28 C27 H27 128.1 . . ?
N5 C28 C27 110.5(3) . . ?
N5 C28 C29 119.6(3) . . ?
C27 C28 C29 129.7(3) . . ?
N7 C29 C28 111.4(3) . . ?
N7 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
N7 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
N7 C30 C31 114.2(3) . . ?
N7 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
N7 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 S5 113.0(3) . . ?
C30 C31 H31A 109.0 . . ?
S5 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
S5 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N7 C32 C33 116.2(3) . . ?
N7 C32 H32A 108.2 . . ?
C33 C32 H32A 108.2 . . ?
N7 C32 H32B 108.2 . . ?
C33 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 S6 111.4(3) . . ?
C32 C33 H33A 109.3 . . ?
S6 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
S6 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C36 112.6(5) . . ?
C35 C34 S5 113.1(4) . . ?
C36 C34 S5 105.0(3) . . ?
C35 C34 H34 108.6 . . ?
C36 C34 H34 108.6 . . ?
S5 C34 H34 108.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 112.1(6) . . ?
C39 C37 S6 112.2(5) . . ?
C38 C37 S6 106.5(4) . . ?
C39 C37 H37 108.6 . . ?
C38 C37 H37 108.6 . . ?
S6 C37 H37 108.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 C26 108.7(2) . . ?
N8 C40 H40A 110.0 . . ?
C26 C40 H40A 110.0 . . ?
N8 C40 H40B 110.0 . . ?
C26 C40 H40B 110.0 . . ?
H40A C40 H40B 108.3 . . ?
N8 C41 C42 112.6(3) . . ?
N8 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
N8 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 S7 108.0(2) . . ?
C41 C42 H42A 110.1 . . ?
S7 C42 H42A 110.1 . . ?
C41 C42 H42B 110.1 . . ?
S7 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
N8 C43 C44 117.5(3) . . ?
N8 C43 H43A 107.9 . . ?
C44 C43 H43A 107.9 . . ?
N8 C43 H43B 107.9 . . ?
C44 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C43 C44 S8 111.2(3) . . ?
C43 C44 H44A 109.4 . . ?
S8 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
S8 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C47 C45 C46 112.6(5) . . ?
C47 C45 S7 109.1(3) . . ?
C46 C45 S7 111.3(4) . . ?
C47 C45 H45 107.9 . . ?
C46 C45 H45 107.9 . . ?
S7 C45 H45 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 112.4(6) . . ?
C49 C48 S8 113.3(5) . . ?
C50 C48 S8 106.7(4) . . ?
C49 C48 H48 108.1 . . ?
C50 C48 H48 108.1 . . ?
S8 C48 H48 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C51 O2 125.5(3) . . ?
O1 C51 C52 117.0(3) . . ?
O2 C51 C52 117.5(3) . . ?
C57 C52 C53 109.4(4) . . ?
C57 C52 C58 109.3(4) . . ?
C53 C52 C58 106.8(4) . . ?
C57 C52 C51 111.2(3) . . ?
C53 C52 C51 108.5(3) . . ?
C58 C52 C51 111.5(3) . . ?
C52 C53 C54 110.7(4) . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C60 C54 C55 110.3(6) . . ?
C60 C54 C53 111.4(5) . . ?
C55 C54 C53 106.1(6) . . ?
C60 C54 H54 109.7 . . ?
C55 C54 H54 109.7 . . ?
C53 C54 H54 109.7 . . ?
C54 C55 C56 111.6(5) . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 C61 109.5(5) . . ?
C55 C56 C57 107.7(5) . . ?
C61 C56 C57 107.5(6) . . ?
C55 C56 H56 110.7 . . ?
C61 C56 H56 110.7 . . ?
C57 C56 H56 110.7 . . ?
C52 C57 C56 110.0(4) . . ?
C52 C57 H57A 109.7 . . ?
C56 C57 H57A 109.7 . . ?
C52 C57 H57B 109.7 . . ?
C56 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C52 C58 C59 110.4(4) . . ?
C52 C58 H58A 109.6 . . ?
C59 C58 H58A 109.6 . . ?
C52 C58 H58B 109.6 . . ?
C59 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C60 C59 C61 110.9(5) . . ?
C60 C59 C58 109.3(4) . . ?
C61 C59 C58 108.5(4) . . ?
C60 C59 H59 109.4 . . ?
C61 C59 H59 109.4 . . ?
C58 C59 H59 109.4 . . ?
C54 C60 C59 111.1(5) . . ?
C54 C60 H60A 109.4 . . ?
C59 C60 H60A 109.4 . . ?
C54 C60 H60B 109.4 . . ?
C59 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C59 C61 C56 109.7(4) . . ?
C59 C61 H61A 109.7 . . ?
C56 C61 H61A 109.7 . . ?
C59 C61 H61B 109.7 . . ?
C56 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
O4 C62 O3 125.3(3) . . ?
O4 C62 C63 119.4(5) . . ?
O3 C62 C63 115.3(5) . . ?
O4 C62 C63A 113.0(5) . . ?
O3 C62 C63A 121.7(5) . . ?
C63 C62 C63A 6.9(8) . . ?
C68 C63 C64 109.6(9) . . ?
C68 C63 C62 110.5(7) . . ?
C64 C63 C62 107.0(7) . . ?
C68 C63 C69 107.9(8) . . ?
C64 C63 C69 107.3(8) . . ?
C62 C63 C69 114.4(7) . . ?
C63 C64 C65 109.8(7) . . ?
C63 C64 H64A 109.7 . . ?
C65 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C65 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C71 C65 C66 110.7(9) . . ?
C71 C65 C64 110.1(9) . . ?
C66 C65 C64 109.2(9) . . ?
C71 C65 H65 108.9 . . ?
C66 C65 H65 108.9 . . ?
C64 C65 H65 108.9 . . ?
C65 C66 C67 108.8(8) . . ?
C65 C66 H66A 109.9 . . ?
C67 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
C67 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C72 C67 C66 110.0(9) . . ?
C72 C67 C68 109.9(10) . . ?
C66 C67 C68 108.7(11) . . ?
C72 C67 H67 109.4 . . ?
C66 C67 H67 109.4 . . ?
C68 C67 H67 109.4 . . ?
C63 C68 C67 110.1(7) . . ?
C63 C68 H68A 109.6 . . ?
C67 C68 H68A 109.6 . . ?
C63 C68 H68B 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
C63 C69 C70 109.5(7) . . ?
C63 C69 H69A 109.8 . . ?
C70 C69 H69A 109.8 . . ?
C63 C69 H69B 109.8 . . ?
C70 C69 H69B 109.8 . . ?
H69A C69 H69B 108.2 . . ?
C72 C70 C71 110.0(9) . . ?
C72 C70 C69 111.3(9) . . ?
C71 C70 C69 108.8(7) . . ?
C72 C70 H70 108.9 . . ?
C71 C70 H70 108.9 . . ?
C69 C70 H70 108.9 . . ?
C65 C71 C70 109.3(8) . . ?
C65 C71 H71A 109.8 . . ?
C70 C71 H71A 109.8 . . ?
C65 C71 H71B 109.8 . . ?
C70 C71 H71B 109.8 . . ?
H71A C71 H71B 108.3 . . ?
C70 C72 C67 109.1(8) . . ?
C70 C72 H72A 109.9 . . ?
C67 C72 H72A 109.9 . . ?
C70 C72 H72B 109.9 . . ?
C67 C72 H72B 109.9 . . ?
H72A C72 H72B 108.3 . . ?
C68A C63A C64A 111.8(13) . . ?
C68A C63A C69A 108.5(11) . . ?
C64A C63A C69A 107.5(13) . . ?
C68A C63A C62 112.8(9) . . ?
C64A C63A C62 109.3(9) . . ?
C69A C63A C62 106.7(9) . . ?
C63A C64A C65A 107.9(10) . . ?
C63A C64A H64C 110.1 . . ?
C65A C64A H64C 110.1 . . ?
C63A C64A H64D 110.1 . . ?
C65A C64A H64D 110.1 . . ?
H64C C64A H64D 108.4 . . ?
C71A C65A C66A 110.7(14) . . ?
C71A C65A C64A 109.8(16) . . ?
C66A C65A C64A 111.4(16) . . ?
C71A C65A H65A 108.3 . . ?
C66A C65A H65A 108.3 . . ?
C64A C65A H65A 108.3 . . ?
C65A C66A C67A 109.0(12) . . ?
C65A C66A H66C 109.9 . . ?
C67A C66A H66C 109.9 . . ?
C65A C66A H66D 109.9 . . ?
C67A C66A H66D 109.9 . . ?
H66C C66A H66D 108.3 . . ?
C72A C67A C66A 110.4(13) . . ?
C72A C67A C68A 108.9(14) . . ?
C66A C67A C68A 107.1(13) . . ?
C72A C67A H67A 110.1 . . ?
C66A C67A H67A 110.1 . . ?
C68A C67A H67A 110.1 . . ?
C63A C68A C67A 109.6(9) . . ?
C63A C68A H68C 109.8 . . ?
C67A C68A H68C 109.8 . . ?
C63A C68A H68D 109.8 . . ?
C67A C68A H68D 109.7 . . ?
H68C C68A H68D 108.2 . . ?
C63A C69A C70A 108.4(9) . . ?
C63A C69A H69C 110.0 . . ?
C70A C69A H69C 110.0 . . ?
C63A C69A H69D 110.0 . . ?
C70A C69A H69D 110.0 . . ?
H69C C69A H69D 108.4 . . ?
C72A C70A C71A 111.3(14) . . ?
C72A C70A C69A 109.4(13) . . ?
C71A C70A C69A 109.8(15) . . ?
C72A C70A H70A 108.8 . . ?
C71A C70A H70A 108.8 . . ?
C69A C70A H70A 108.8 . . ?
C65A C71A C70A 109.3(12) . . ?
C65A C71A H71C 109.8 . . ?
C70A C71A H71C 109.8 . . ?
C65A C71A H71D 109.8 . . ?
C70A C71A H71D 109.8 . . ?
H71C C71A H71D 108.3 . . ?
C70A C72A C67A 109.6(11) . . ?
C70A C72A H72C 109.8 . . ?
C67A C72A H72C 109.8 . . ?
C70A C72A H72D 109.8 . . ?
C67A C72A H72D 109.8 . . ?
H72C C72A H72D 108.2 . . ?
C75 C73 O9 124.6(14) . . ?
C75 C73 C74 127.9(15) . . ?
O9 C73 C74 106.8(18) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.018(2) . ?
Ni1 N1 2.039(2) . ?
Ni1 N12 2.126(3) . ?
Ni1 N9 2.162(2) . ?
Ni1 N3 2.177(3) . ?
Ni1 S1 2.4991(9) . ?
Ni2 O3 2.036(2) . ?
Ni2 N2 2.070(2) . ?
Ni2 N15 2.086(2) . ?
Ni2 N4 2.160(3) . ?
Ni2 N11 2.204(3) . ?
Ni2 S3 2.4293(9) . ?
Ni3 O2 2.039(2) . ?
Ni3 N5 2.059(2) . ?
Ni3 N12 2.100(3) . ?
Ni3 N7 2.175(3) . ?
Ni3 N9 2.203(3) . ?
Ni3 S5 2.4329(9) . ?
Ni4 O4 2.016(2) . ?
Ni4 N6 2.046(2) . ?
Ni4 N15 2.121(3) . ?
Ni4 N11 2.161(2) . ?
Ni4 N8 2.176(2) . ?
Ni4 S7 2.4850(10) . ?
Cl1 O7 1.316(9) . ?
Cl1 O5 1.331(6) . ?
Cl1 O8 1.351(8) . ?
Cl1 O6 1.375(8) . ?
S1 C6 1.825(4) . ?
S1 C9 1.826(4) . ?
S2 C8 1.804(4) . ?
S2 C12 1.810(6) . ?
S3 C17 1.798(5) . ?
S3 C20 1.827(4) . ?
S4 C19 1.794(5) . ?
S4 C23 1.815(7) . ?
S5 C31 1.800(4) . ?
S5 C34 1.838(4) . ?
S6 C37 1.802(5) . ?
S6 C33 1.804(4) . ?
S7 C42 1.814(4) . ?
S7 C45 1.829(4) . ?
S8 C44 1.805(4) . ?
S8 C48 1.819(5) . ?
O1 C51 1.255(4) . ?
O2 C51 1.261(4) . ?
O3 C62 1.259(4) . ?
O4 C62 1.257(4) . ?
N1 C3 1.343(4) . ?
N1 N2 1.364(3) . ?
N2 C1 1.344(4) . ?
N3 C5 1.477(4) . ?
N3 C7 1.489(4) . ?
N3 C4 1.489(4) . ?
N4 C15 1.474(5) . ?
N4 C16 1.484(5) . ?
N4 C18 1.487(4) . ?
N5 C28 1.346(4) . ?
N5 N6 1.367(3) . ?
N6 C26 1.346(3) . ?
N7 C30 1.477(5) . ?
N7 C29 1.488(4) . ?
N7 C32 1.489(4) . ?
N8 C40 1.483(4) . ?
N8 C41 1.484(4) . ?
N8 C43 1.492(4) . ?
N9 N10 1.173(3) . ?
N10 N11 1.172(3) . ?
N12 N13 1.192(4) . ?
N13 N14 1.139(5) . ?
N15 N16 1.194(4) . ?
N16 N17 1.147(5) . ?
C1 C2 1.390(5) . ?
C1 C15 1.500(5) . ?
C2 C3 1.374(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.502(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.501(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.515(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.490(7) . ?
C9 C11 1.494(7) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.424(10) . ?
C12 C14 1.442(10) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.520(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.528(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.517(7) . ?
C20 C22 1.521(7) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.492(10) . ?
C23 C24 1.544(10) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.384(4) . ?
C26 C40 1.495(4) . ?
C27 C28 1.390(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.496(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.505(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.526(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.493(7) . ?
C34 C36 1.533(7) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C39 1.486(9) . ?
C37 C38 1.535(8) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.508(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.509(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C47 1.488(7) . ?
C45 C46 1.511(7) . ?
C45 H45 0.9800 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.488(9) . ?
C48 C50 1.515(7) . ?
C48 H48 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.539(4) . ?
C52 C57 1.500(5) . ?
C52 C53 1.528(5) . ?
C52 C58 1.529(5) . ?
C53 C54 1.549(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C60 1.460(9) . ?
C54 C55 1.473(10) . ?
C54 H54 0.9800 . ?
C55 C56 1.533(10) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C61 1.537(9) . ?
C56 C57 1.568(6) . ?
C56 H56 0.9800 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.556(6) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.482(8) . ?
C59 C61 1.486(8) . ?
C59 H59 0.9800 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.526(11) . ?
C62 C63A 1.566(13) . ?
C63 C68 1.519(11) . ?
C63 C64 1.523(10) . ?
C63 C69 1.540(11) . ?
C64 C65 1.544(10) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C71 1.484(14) . ?
C65 C66 1.500(15) . ?
C65 H65 0.9800 . ?
C66 C67 1.515(16) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C72 1.503(15) . ?
C67 C68 1.553(10) . ?
C67 H67 0.9800 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.549(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C72 1.475(13) . ?
C70 C71 1.498(13) . ?
C70 H70 0.9800 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C63A C68A 1.506(13) . ?
C63A C64A 1.509(13) . ?
C63A C69A 1.531(13) . ?
C64A C65A 1.546(13) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C65A C71A 1.462(18) . ?
C65A C66A 1.479(17) . ?
C65A H65A 0.9800 . ?
C66A C67A 1.524(17) . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C67A C72A 1.498(17) . ?
C67A C68A 1.569(12) . ?
C67A H67A 0.9800 . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C69A C70A 1.559(13) . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C70A C72A 1.465(17) . ?
C70A C71A 1.482(17) . ?
C70A H70A 0.9800 . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
C73 C75 1.30(2) . ?
C73 O9 1.337(17) . ?
C73 C74 1.405(16) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
