#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/71/1517191.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_1517191
loop_
_publ_author_name
'Pang, Jiandong'
'Jiang, Feilong'
'Yuan, Daqiang'
'Zheng, Jun'
'Wu, Mingyan'
'Liu, Guoliang'
'Su, Kongzhao'
'Hong, Maochun'
_publ_section_title
;
 SO42−anion directed hexagonal-prismatic cages via cooperative
 C--H⋯O hydrogen bonds
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              4163
_journal_paper_doi               10.1039/C4SC01973C
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C161 H363 N48 Ni16 O146 S8'
_chemical_formula_weight         6503.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.3010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.55910(10)
_cell_length_b                   35.0164(2)
_cell_length_c                   39.4400(2)
_cell_measurement_reflns_used    53782
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.75092
_cell_volume                     28385.8(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            118875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.580
_diffrn_reflns_theta_min         3.316
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             13636
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.731
_refine_diff_density_min         -2.358
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3594
_refine_ls_number_reflns         55711
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1124P)²+130.1946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                46658
_reflns_number_total             55711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc01973c2.cif
_cod_data_source_block           exp_5778
_cod_depositor_comments
'Adding full bibliography for 1517188--1517192.cif.'
_cod_database_code               1517191
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ni1 Ni 0.24031(3) 0.33770(2) 0.69562(2) 0.01599(14) Uani 1 1 d . . .
Ni2 Ni 0.36016(3) 0.37958(2) 0.67523(2) 0.01614(14) Uani 1 1 d . . .
Ni3 Ni 0.33323(3) 0.36645(2) 0.75242(2) 0.01471(14) Uani 1 1 d . . .
Ni4 Ni 0.37394(3) 0.29868(2) 0.70772(2) 0.01594(14) Uani 1 1 d . . .
Ni5 Ni 0.79560(3) 0.43584(2) 0.80656(2) 0.01338(13) Uani 1 1 d . . .
Ni6 Ni 0.81175(3) 0.45319(2) 0.72972(2) 0.01401(14) Uani 1 1 d . . .
Ni7 Ni 0.83552(3) 0.37122(2) 0.75802(2) 0.01389(14) Uani 1 1 d . . .
Ni8 Ni 0.93128(3) 0.43798(2) 0.77302(2) 0.01359(14) Uani 1 1 d . . .
Ni9 Ni 1.11014(3) 0.28265(2) 0.59109(2) 0.02024(15) Uani 1 1 d . . .
Ni10 Ni 1.04817(3) 0.20317(2) 0.58070(2) 0.01680(14) Uani 1 1 d . . .
Ni11 Ni 0.96098(3) 0.27606(2) 0.57970(2) 0.01543(14) Uani 1 1 d . . .
Ni12 Ni 1.05404(3) 0.26099(2) 0.52070(2) 0.01891(15) Uani 1 1 d . . .
Ni13 Ni 0.60948(3) 0.12826(2) 0.45797(2) 0.01523(14) Uani 1 1 d . . .
Ni14 Ni 0.70069(3) 0.05682(2) 0.45551(2) 0.01531(14) Uani 1 1 d . . .
Ni15 Ni 0.70367(3) 0.11711(2) 0.39789(2) 0.01466(14) Uani 1 1 d . . .
Ni16 Ni 0.58616(3) 0.06544(2) 0.40275(2) 0.01519(14) Uani 1 1 d . . .
S1 S 0.22430(5) 0.39540(3) 0.63007(3) 0.0196(2) Uani 1 1 d . . .
S2 S 0.93694(5) 0.51135(3) 0.72581(2) 0.01771(19) Uani 1 1 d . . .
S3 S 0.58540(5) 0.38514(3) 0.73701(3) 0.0203(2) Uani 1 1 d . . .
S4 S 0.02443(4) 0.28386(3) 0.70176(2) 0.01683(19) Uani 1 1 d . . .
S5 S 0.61460(4) 0.10041(3) 0.33001(2) 0.01632(19) Uani 1 1 d . . .
S6 S 0.85092(5) 0.17113(3) 0.49725(2) 0.01751(19) Uani 1 1 d . . .
S7 S 1.25520(7) 0.24417(5) 0.60747(4) 0.0427(3) Uani 1 1 d . . .
S8 S 0.44232(5) 0.04506(3) 0.42788(2) 0.0188(2) Uani 1 1 d . . .
O1 O 0.29484(13) 0.31551(8) 0.73499(7) 0.0169(5) Uani 1 1 d . . .
O2 O 0.28675(13) 0.38556(8) 0.70903(7) 0.0161(5) Uani 1 1 d . . .
O3 O 0.40395(12) 0.35417(8) 0.71734(7) 0.0157(5) Uani 1 1 d . . .
O4 O 0.32097(13) 0.32527(8) 0.67001(7) 0.0177(6) Uani 1 1 d . . .
O5 O 0.31636(15) 0.24613(9) 0.69879(8) 0.0245(6) Uani 1 1 d . . .
O6 O 0.19480(13) 0.28521(9) 0.68638(8) 0.0208(6) Uani 1 1 d . . .
O7 O 0.16097(13) 0.35615(9) 0.72398(7) 0.0194(6) Uani 1 1 d . . .
O8 O 0.24482(13) 0.36959(9) 0.78064(7) 0.0221(6) Uani 1 1 d . . .
O9 O 0.29588(14) 0.39769(9) 0.63347(7) 0.0220(6) Uani 1 1 d . . .
O10 O 0.19907(13) 0.36405(9) 0.65169(7) 0.0202(6) Uani 1 1 d . . .
O11 O 0.19498(15) 0.43200(9) 0.64083(9) 0.0272(7) Uani 1 1 d . . .
O12 O 0.20509(16) 0.38770(10) 0.59456(8) 0.0279(7) Uani 1 1 d . . .
O13 O 0.76598(12) 0.41376(7) 0.76003(7) 0.0137(5) Uani 1 1 d . . .
O14 O 0.87480(13) 0.40068(8) 0.79900(7) 0.0146(5) Uani 1 1 d . . .
O15 O 0.84946(13) 0.47005(8) 0.77650(7) 0.0147(5) Uani 1 1 d . . .
O16 O 0.88428(13) 0.41402(8) 0.73319(7) 0.0149(5) Uani 1 1 d . . .
O17 O 0.92246(14) 0.33689(9) 0.76275(8) 0.0215(6) Uani 1 1 d . . .
O18 O 0.85120(14) 0.46238(9) 0.84802(7) 0.0196(6) Uani 1 1 d . . .
O19 O 1.00679(13) 0.40005(8) 0.76263(7) 0.0174(6) Uani 1 1 d . . .
O20 O 0.97516(13) 0.46163(8) 0.81685(7) 0.0168(5) Uani 1 1 d . . .
O21 O 0.88043(14) 0.49395(8) 0.70738(7) 0.0191(6) Uani 1 1 d . . .
O22 O 0.97547(13) 0.48073(8) 0.74319(7) 0.0182(6) Uani 1 1 d . . .
O23 O 0.97859(15) 0.53104(9) 0.70164(8) 0.0252(6) Uani 1 1 d . . .
O24 O 0.91370(14) 0.53909(8) 0.75124(8) 0.0212(6) Uani 1 1 d . . .
O25 O 0.00966(14) 0.31496(8) 0.67718(7) 0.0198(6) Uani 1 1 d . . .
O26 O 0.08099(15) 0.29554(10) 0.72330(8) 0.0251(7) Uani 1 1 d . . .
O27 O -0.03152(15) 0.27711(9) 0.72297(8) 0.0247(6) Uani 1 1 d . . .
O28 O 0.04153(17) 0.24914(10) 0.68292(8) 0.0304(7) Uani 1 1 d . . .
O29 O 0.98557(13) 0.23156(8) 0.54779(7) 0.0163(5) Uani 1 1 d . . .
O30 O 1.03524(13) 0.25198(8) 0.60921(7) 0.0181(6) Uani 1 1 d . . .
O31 O 1.04006(13) 0.30142(8) 0.55772(7) 0.0190(6) Uani 1 1 d . . .
O32 O 1.11428(13) 0.23892(9) 0.55807(7) 0.0203(6) Uani 1 1 d . . .
O33 O 1.13489(17) 0.29585(11) 0.50496(9) 0.0355(8) Uani 1 1 d . . .
O34 O 0.94787(14) 0.32238(9) 0.61424(7) 0.0203(6) Uani 1 1 d . . .
O35 O 1.09815(15) 0.32559(9) 0.62574(8) 0.0237(6) Uani 1 1 d . . .
O36 O 1.18610(15) 0.31572(10) 0.56956(8) 0.0301(7) Uani 1 1 d . . .
O37 O 1.1829(9) 0.2108(6) 0.6241(5) 0.0387(7) Uani 0.2 1 d . . P
O38 O 1.1861(2) 0.25532(14) 0.62180(12) 0.0387(7) Uani 0.8 1 d . . P
O39 O 1.24636(18) 0.22155(12) 0.57661(10) 0.0387(7) Uani 1 1 d . . .
O40 O 1.29285(17) 0.27930(12) 0.60024(10) 0.0386(9) Uani 1 1 d . . .
O41 O 1.2893(2) 0.22114(14) 0.63382(11) 0.0485(10) Uani 1 1 d . . .
O42 O 0.70624(13) 0.11560(8) 0.45030(7) 0.0154(5) Uani 1 1 d . . .
O43 O 0.60160(13) 0.06894(8) 0.45433(7) 0.0163(5) Uani 1 1 d . . .
O44 O 0.60427(13) 0.12200(8) 0.40672(7) 0.0164(5) Uani 1 1 d . . .
O45 O 0.68407(13) 0.06081(8) 0.40429(7) 0.0160(5) Uani 1 1 d . . .
O46 O 0.67391(17) -0.00253(9) 0.45219(8) 0.0275(7) Uani 1 1 d . . .
O47 O 0.50348(14) 0.13318(9) 0.46098(8) 0.0239(6) Uani 1 1 d . . .
O48 O 0.58035(15) 0.00624(9) 0.39759(8) 0.0238(6) Uani 1 1 d . . .
O49 O 0.68062(13) 0.10826(9) 0.34415(7) 0.0185(6) Uani 1 1 d . . .
O50 O 0.57360(14) 0.13508(9) 0.33090(7) 0.0204(6) Uani 1 1 d . . .
O51 O 0.58216(13) 0.06960(9) 0.34955(7) 0.0185(6) Uani 1 1 d . . .
O52 O 0.62048(14) 0.08753(9) 0.29460(7) 0.0201(6) Uani 1 1 d . . .
O53 O 0.48403(14) 0.06682(9) 0.40389(7) 0.0197(6) Uani 1 1 d . . .
O54 O 0.46143(15) 0.00444(9) 0.42763(8) 0.0258(7) Uani 1 1 d . . .
O55 O 0.45245(16) 0.06054(10) 0.46242(8) 0.0273(7) Uani 1 1 d . . .
O56 O 0.37400(14) 0.04926(9) 0.41687(7) 0.0220(6) Uani 1 1 d . . .
O57 O 0.87612(17) 0.18545(12) 0.46446(9) 0.0360(8) Uani 1 1 d . . .
O58 O 0.88306(18) 0.13405(11) 0.50724(11) 0.0252(8) Uani 0.8 1 d . . P
O59 O 0.9052(11) 0.1734(7) 0.5184(6) 0.053(6) Uani 0.2 1 d . . P
O60 O 0.86535(17) 0.19903(10) 0.52414(9) 0.0186(7) Uani 0.8 1 d . . P
O61 O 0.7971(10) 0.1979(7) 0.5129(7) 0.055(6) Uani 0.2 1 d . . P
O62 O 0.78046(17) 0.16418(11) 0.49420(9) 0.0197(7) Uani 0.8 1 d . . P
O63 O 0.8213(12) 0.1378(6) 0.4882(5) 0.047(5) Uani 0.2 1 d . . P
O64 O 0.6485(4) 0.3733(2) 0.7489(2) 0.0370(17) Uani 0.5 1 d . . P
O65 O 0.6299(2) 0.40151(15) 0.76152(13) 0.0139(10) Uani 0.5 1 d . . P
O66 O 0.5594(4) 0.4102(2) 0.7689(2) 0.0441(19) Uani 0.5 1 d . . P
O67 O 0.5185(2) 0.38659(15) 0.74552(13) 0.0113(10) Uani 0.5 1 d . . P
O68 O 0.5378(4) 0.3552(2) 0.7335(2) 0.0404(18) Uani 0.5 1 d . . P
O69 O 0.6042(3) 0.34264(15) 0.73177(15) 0.0179(11) Uani 0.5 1 d . . P
O70 O 0.59190(19) 0.40692(13) 0.70486(10) 0.0464(10) Uani 1 1 d . . .
O71 O 0.3937(3) 0.69100(18) 0.78418(19) 0.091(2) Uani 1 1 d . . .
O72 O 0.2964(9) 0.6898(5) 0.7316(6) 0.149(9) Uani 0.5 1 d . . P
O73 O 0.2960(3) 0.64266(19) 0.8003(2) 0.101(2) Uani 1 1 d . . .
O74 O 0.7307(2) 0.93595(12) 0.48012(10) 0.0462(10) Uani 1 1 d . . .
O76 O 0.7022(3) 0.69769(18) 0.77447(15) 0.0804(17) Uani 1 1 d . . .
O77 O 0.7039(8) 0.7391(3) 0.7625(2) 0.201(7) Uani 1 1 d . . .
O78 O 0.3114(4) 0.5984(3) 0.6967(3) 0.137(4) Uani 1 1 d . . .
O79 O 0.5654(6) 0.6976(3) 0.7715(3) 0.140(4) Uani 1 1 d . . .
O80 O 0.4697(3) 0.74552(16) 0.67958(15) 0.0688(14) Uani 1 1 d . . .
O81 O 0.5289(6) 0.7646(4) 0.6700(5) 0.238(9) Uani 1 1 d . . .
O82 O 0.5300(6) 0.6874(3) 0.5902(3) 0.183(6) Uani 1 1 d . . .
O83 O 0.4453(2) 0.94686(11) 0.37838(9) 0.0392(9) Uani 1 1 d . . .
O84 O 0.5907(12) 0.6239(6) 0.5779(8) 0.384(17) Uani 1 1 d . . .
O85 O 0.6279(4) 0.7179(5) 0.4548(2) 0.211(8) Uani 1 1 d . . .
O86 O 0.5437(3) 0.8391(2) 0.41781(18) 0.0897(19) Uani 1 1 d . . .
O87 O 0.5978(7) 0.8248(4) 0.4011(5) 0.263(10) Uani 1 1 d . . .
O88 O 0.81455(19) 0.52374(10) 0.65346(9) 0.0358(8) Uani 1 1 d . . .
O89 O 0.6665(4) 0.9159(3) 0.3678(2) 0.124(3) Uani 1 1 d . . .
O90 O 0.9164(2) 0.58504(14) 0.57978(12) 0.0564(11) Uani 1 1 d . . .
O91 O 0.7659(11) 0.5742(5) 0.5067(4) 0.286(10) Uani 1 1 d . . .
O92 O 0.7280(14) 0.5027(9) 0.5323(8) 0.402(15) Uiso 1 1 d . . .
O93 O 0.4871(14) 0.5488(10) 0.5159(8) 0.231(15) Uani 0.5 1 d . . P
O94 O 0.9075(5) 0.4493(2) 0.56135(15) 0.109(3) Uani 1 1 d . . .
O95 O 0.8687(9) 0.5246(5) 0.4461(7) 0.153(9) Uani 0.5 1 d . . P
O96 O 0.8391(7) 0.5673(4) 0.4557(3) 0.095(5) Uani 0.5 1 d . . P
O97 O 0.9877(2) 0.39527(11) 0.59263(11) 0.0472(10) Uani 1 1 d . . .
O98 O 0.9232(11) 0.6152(7) 0.4571(8) 0.117(11) Uani 0.4 1 d . . P
O99 O 0.9485(5) 0.6138(4) 0.4669(2) 0.047(3) Uani 0.6 1 d . . P
O100 O 0.8792(3) 0.42068(16) 0.44966(17) 0.0795(17) Uani 1 1 d . . .
O101 O 0.83080(16) 0.56873(10) 0.28960(9) 0.0291(7) Uani 1 1 d . . .
O102 O 0.9851(2) 0.49448(11) 0.36018(11) 0.0483(10) Uani 1 1 d . . .
O103 O 0.7841(7) 0.4431(3) 0.3343(4) 0.207(7) Uani 1 1 d . . .
O104 O 0.8122(5) 0.4698(3) 0.2111(3) 0.144(4) Uani 1 1 d . . .
O105 O 0.7880(9) 0.4898(3) 0.1397(3) 0.090(5) Uani 0.5 1 d . . P
O106 O 0.8099(6) 0.5016(4) 0.1626(6) 0.106(6) Uani 0.5 1 d . . P
O107 O 0.9247(3) 0.36203(16) 0.24437(15) 0.0690(14) Uani 1 1 d . . .
O108 O 0.7102(3) 0.42542(17) 0.2359(2) 0.100(2) Uani 1 1 d . . .
O109 O 0.7278(2) 0.23271(14) 0.28157(12) 0.0360(10) Uani 0.8 1 d . . P
O110 O 0.5641(14) 0.4853(6) 0.5340(7) 0.195(12) Uani 0.5 1 d . . P
O111 O 0.515(2) 0.4853(4) 0.6271(7) 0.28(2) Uani 0.5 1 d . . P
O112 O 0.4902(8) 0.4688(5) 0.5915(6) 0.119(6) Uani 0.5 1 d . . P
O113 O 0.4227(8) 0.5639(7) 0.5858(6) 0.311(12) Uani 1 1 d . . .
O114 O 0.10827(16) 0.47857(11) 0.75563(9) 0.0337(8) Uani 1 1 d . . .
O115 O 0.0035(2) 0.60877(13) 0.63072(12) 0.0520(11) Uani 1 1 d . . .
O116 O 0.00486(15) 0.39203(9) 0.69510(8) 0.0241(6) Uani 1 1 d . . .
O117 O 0.05887(16) 0.43234(9) 0.64210(8) 0.0271(7) Uani 1 1 d . . .
O118 O 0.0978(11) 0.5476(6) 0.6098(7) 0.057(6) Uani 0.3 1 d . . P
O119 O 0.1044(6) 0.5633(3) 0.6193(3) 0.066(3) Uani 0.7 1 d . . P
O120 O 0.0029(18) 0.4907(5) 0.5198(7) 0.26(2) Uani 0.5 1 d . . P
O121 O 0.0070(3) 0.42695(19) 0.47724(16) 0.0834(18) Uani 1 1 d . . .
O122 O 0.1818(5) 0.5520(3) 0.4895(4) 0.161(4) Uani 1 1 d . . .
O123 O 0.2194(5) 0.5081(3) 0.6214(4) 0.197(7) Uani 1 1 d . . .
O124 O 0.3128(5) 0.5138(4) 0.5796(5) 0.241(9) Uani 1 1 d . . .
O125 O 0.3652(4) 0.4409(2) 0.5866(2) 0.121(3) Uani 1 1 d . . .
O126 O 0.2937(16) 0.3888(9) 0.5394(5) 0.190(13) Uani 0.5 1 d . . P
O127 O 0.3496(9) 0.3888(9) 0.5274(4) 0.155(10) Uani 0.5 1 d . . P
O128 O 0.0999(3) 0.48903(14) 0.39752(12) 0.0573(12) Uani 1 1 d . . .
O129 O 0.2399(3) 0.1455(2) 0.6310(2) 0.094(2) Uani 1 1 d . . .
O130 O 0.2214(3) 0.3078(2) 0.45427(17) 0.0859(18) Uani 1 1 d . . .
O131 O 0.2046(4) 0.3836(2) 0.4349(2) 0.101(2) Uani 1 1 d . . .
O132 O 0.3287(12) 0.3292(5) 0.5032(4) 0.140(8) Uani 0.5 1 d . . P
O133 O 0.3092(6) 0.4882(3) 0.3738(5) 0.266(11) Uani 1 1 d . . .
O134 O 0.4648(13) 0.3922(8) 0.4935(5) 0.174(10) Uani 0.5 1 d . . P
O135 O 0.3239(10) 0.2698(5) 0.4812(4) 0.253(8) Uani 1 1 d . . .
O136 O 0.3177(3) 0.2003(2) 0.51565(18) 0.096(2) Uani 1 1 d . . .
O137 O 0.5301(7) 0.3258(5) 0.4868(4) 0.238(8) Uani 1 1 d . . .
O138 O 0.5025(11) 0.4319(7) 0.3561(6) 0.152(8) Uiso 0.5 1 d . . P
O139 O 0.5286(12) 0.2416(7) 0.5226(6) 0.056(6) Uiso 0.2 1 d . . P
O140 O 0.4984(4) 0.2661(5) 0.5346(2) 0.153(6) Uani 0.8 1 d . . P
O141 O 0.3731(10) 0.4238(8) 0.3514(7) 0.192(13) Uani 0.5 1 d . . P
O142 O 0.4581(9) 0.1820(5) 0.5155(4) 0.086(5) Uani 0.5 1 d . . P
O143 O 0.4424(7) 0.1606(4) 0.5166(4) 0.069(4) Uani 0.5 1 d . . P
O144 O 0.4104(16) 0.0984(9) 0.5553(8) 0.216(12) Uiso 0.5 1 d . . P
O145 O 0.4422(3) 0.08320(19) 0.5895(2) 0.0334(16) Uani 0.5 1 d . . P
O146 O 0.3952(4) 0.2468(3) 0.4242(3) 0.122(3) Uani 1 1 d . . .
O147 O 0.3253(4) 0.3596(4) 0.3208(3) 0.171(5) Uani 1 1 d . . .
O148 O 0.3312(10) 0.3033(8) 0.3635(6) 0.172(10) Uani 0.5 1 d . . P
O149 O 0.2743(5) 0.2723(4) 0.3986(3) 0.175(6) Uani 1 1 d . . .
O150 O 0.2993(2) 0.15936(16) 0.45311(12) 0.0568(12) Uani 1 1 d . . .
O151 O 0.2466(3) 0.35724(15) 0.26561(14) 0.0639(13) Uani 1 1 d . . .
O152 O 0.27304(19) 0.08108(14) 0.45432(10) 0.0456(10) Uani 1 1 d . . .
O153 O 0.41633(18) 0.16927(12) 0.41511(10) 0.0396(9) Uani 1 1 d . . .
O154 O 0.3625(7) 0.3545(3) 0.2301(4) 0.208(7) Uani 1 1 d . . .
O155 O 0.45021(15) 0.12630(9) 0.35898(8) 0.0237(6) Uani 1 1 d . . .
O156 O 0.59901(18) 0.20015(10) 0.29230(8) 0.0331(8) Uani 1 1 d . . .
O157 O 0.5277(6) 0.3159(3) 0.2741(3) 0.158(4) Uani 1 1 d . . .
O158 O 1.12081(16) 0.18723(10) 0.61891(9) 0.0297(7) Uani 1 1 d . . .
O159 O 0.98099(18) 0.53863(9) 0.81163(8) 0.0301(7) Uani 1 1 d . . .
O160 O 0.99445(19) 0.60920(11) 0.70208(11) 0.0417(9) Uani 1 1 d . . .
O161 O 0.7011(8) 0.2590(5) 0.2698(4) 0.031(4) Uani 0.2 1 d . U P
O162 O 0.4339(5) 0.6227(3) 0.6754(3) 0.146(4) Uani 1 1 d . . .
O163 O 0.4322(3) 0.68861(18) 0.63482(14) 0.0758(17) Uani 1 1 d . . .
O164 O 0.8800(2) 0.61709(12) 0.74231(11) 0.0474(10) Uani 1 1 d . . .
O165 O 0.5536(3) 0.9686(2) 0.47204(15) 0.0398(13) Uani 0.7 1 d . U P
O166 O 0.1891(3) 0.67512(16) 0.76682(16) 0.0722(15) Uani 1 1 d . . .
O167 O 0.0943(3) 0.58173(18) 0.80596(17) 0.089(2) Uani 1 1 d . . .
O168 O 0.6223(7) 0.7241(4) 0.7683(4) 0.197(6) Uani 1 1 d . . .
N1 N 0.42249(16) 0.27191(10) 0.74738(9) 0.0184(7) Uani 1 1 d . . .
N2 N 0.50051(16) 0.24856(10) 0.78057(9) 0.0180(7) Uani 1 1 d . . .
N3 N 0.72684(16) 0.28280(10) 0.80322(9) 0.0166(7) Uani 1 1 d . . .
N4 N 0.79025(16) 0.32950(10) 0.78600(9) 0.0166(7) Uani 1 1 d . . .
N5 N 0.38002(16) 0.34386(9) 0.79510(8) 0.0156(6) Uani 1 1 d . . .
N6 N 0.45457(16) 0.32476(9) 0.83234(8) 0.0153(6) Uani 1 1 d . . .
N7 N 0.68288(16) 0.35379(10) 0.85632(8) 0.0154(6) Uani 1 1 d . . .
N8 N 0.75029(16) 0.39756(10) 0.83722(8) 0.0152(6) Uani 1 1 d . . .
N9 N 0.35718(16) 0.42184(10) 0.76667(8) 0.0168(7) Uani 1 1 d . . .
N10 N 0.40324(17) 0.47179(10) 0.79115(9) 0.0197(7) Uani 1 1 d . . .
N11 N 0.62685(17) 0.50345(10) 0.82318(9) 0.0205(7) Uani 1 1 d . . .
N12 N 0.72107(16) 0.47549(10) 0.81361(8) 0.0163(6) Uani 1 1 d . . .
N13 N 0.38538(17) 0.43588(10) 0.68314(9) 0.0182(7) Uani 1 1 d . . .
N14 N 0.42731(17) 0.48870(11) 0.70461(10) 0.0224(7) Uani 1 1 d . . .
N15 N 0.64798(17) 0.52487(10) 0.73608(10) 0.0224(7) Uani 1 1 d . . .
N16 N 0.74149(17) 0.49475(10) 0.73084(8) 0.0170(7) Uani 1 1 d . . .
N17 N 0.43028(17) 0.37088(11) 0.63951(9) 0.0204(7) Uani 1 1 d . . .
N18 N 0.51778(17) 0.37460(12) 0.60855(9) 0.0236(8) Uani 1 1 d . . .
N19 N 0.73910(17) 0.41727(11) 0.63319(9) 0.0204(7) Uani 1 1 d . . .
N20 N 0.78796(17) 0.43595(10) 0.68069(9) 0.0185(7) Uani 1 1 d . . .
N21 N 0.44496(16) 0.28327(10) 0.67427(9) 0.0189(7) Uani 1 1 d . . .
N22 N 0.53355(16) 0.28336(11) 0.64410(9) 0.0200(7) Uani 1 1 d . . .
N23 N 0.75572(16) 0.32620(10) 0.66639(9) 0.0169(7) Uani 1 1 d . . .
N24 N 0.80728(16) 0.34701(10) 0.71236(9) 0.0163(6) Uani 1 1 d . . .
N25 N 0.80111(16) 0.10648(10) 0.38820(8) 0.0162(6) Uani 1 1 d . . .
N26 N 0.90811(16) 0.10237(9) 0.39036(8) 0.0156(6) Uani 1 1 d . . .
N27 N 1.07956(17) 0.16761(11) 0.45508(9) 0.0202(7) Uani 1 1 d . . .
N28 N 1.07869(17) 0.21831(12) 0.48847(9) 0.0223(7) Uani 1 1 d . . .
N29 N 0.79783(17) 0.04262(10) 0.44947(9) 0.0190(7) Uani 1 1 d . . .
N30 N 0.90511(17) 0.03666(10) 0.45357(8) 0.0170(7) Uani 1 1 d . . .
N31 N 1.07280(17) 0.10203(11) 0.52130(9) 0.0216(7) Uani 1 1 d . . .
N32 N 1.07148(17) 0.15516(11) 0.55192(10) 0.0231(8) Uani 1 1 d . . .
N33 N 0.70890(16) 0.05365(10) 0.50774(8) 0.0164(6) Uani 1 1 d . . .
N34 N 0.72950(16) 0.06748(10) 0.56157(8) 0.0155(6) Uani 1 1 d . . .
N35 N 0.89390(16) 0.14148(10) 0.62293(8) 0.0162(6) Uani 1 1 d . . .
N36 N 0.98184(16) 0.17241(10) 0.60778(9) 0.0168(7) Uani 1 1 d . . .
N37 N 0.61171(16) 0.13039(10) 0.51009(8) 0.0173(7) Uani 1 1 d . . .
N38 N 0.62607(16) 0.15007(10) 0.56293(8) 0.0170(7) Uani 1 1 d . . .
N39 N 0.79687(16) 0.22193(10) 0.62088(8) 0.0161(6) Uani 1 1 d . . .
N40 N 0.88922(16) 0.24824(10) 0.60566(8) 0.0163(6) Uani 1 1 d . . .
N41 N 0.61643(16) 0.18738(10) 0.45309(8) 0.0170(7) Uani 1 1 d . . .
N42 N 0.65550(16) 0.24530(10) 0.44636(9) 0.0171(7) Uani 1 1 d . . .
N43 N 0.82847(16) 0.31656(10) 0.50378(9) 0.0170(7) Uani 1 1 d . . .
N44 N 0.89429(16) 0.30319(10) 0.54718(9) 0.0180(7) Uani 1 1 d . . .
N45 N 0.71538(16) 0.17417(10) 0.38887(8) 0.0165(7) Uani 1 1 d . . .
N46 N 0.75998(16) 0.23051(10) 0.38069(8) 0.0169(7) Uani 1 1 d . . .
N47 N 0.93598(17) 0.29914(10) 0.43773(9) 0.0190(7) Uani 1 1 d . . .
N48 N 0.99625(17) 0.28693(11) 0.48335(9) 0.0216(7) Uani 1 1 d . . .
C1 C 0.4863(2) 0.26930(12) 0.75242(11) 0.0193(8) Uani 1 1 d . . .
H1 H 0.5178 0.2805 0.7382 0.023 Uiso 1 1 calc R U .
C2 C 0.3951(2) 0.25215(13) 0.77353(11) 0.0233(9) Uani 1 1 d . . .
H2 H 0.3497 0.2492 0.7767 0.028 Uiso 1 1 calc R U .
C3 C 0.4424(2) 0.23741(13) 0.79416(12) 0.0242(9) Uani 1 1 d . . .
H3 H 0.4367 0.2224 0.8140 0.029 Uiso 1 1 calc R U .
C4 C 0.5642(2) 0.23907(12) 0.79342(10) 0.0179(8) Uani 1 1 d . . .
C5 C 0.5735(2) 0.20430(12) 0.80966(11) 0.0205(8) Uani 1 1 d . . .
H5 H 0.5385 0.1867 0.8112 0.025 Uiso 1 1 calc R U .
C6 C 0.6342(2) 0.19521(12) 0.82369(11) 0.0221(8) Uani 1 1 d . . .
C7 C 0.6850(2) 0.22120(12) 0.82060(11) 0.0208(8) Uani 1 1 d . . .
H7 H 0.7269 0.2151 0.8296 0.025 Uiso 1 1 calc R U .
C8 C 0.6748(2) 0.25586(11) 0.80447(10) 0.0171(8) Uani 1 1 d . . .
C9 C 0.61397(19) 0.26565(11) 0.79053(10) 0.0165(8) Uani 1 1 d . . .
H9 H 0.6069 0.2895 0.7795 0.020 Uiso 1 1 calc R U .
C10 C 0.6452(2) 0.15791(13) 0.84190(13) 0.0277(10) Uani 1 1 d . . .
H10A H 0.6913 0.1509 0.8410 0.042 Uiso 1 1 calc R U .
H10B H 0.6187 0.1379 0.8310 0.042 Uiso 1 1 calc R U .
H10C H 0.6327 0.1606 0.8656 0.042 Uiso 1 1 calc R U .
C11 C 0.73494(19) 0.31100(11) 0.78015(10) 0.0171(8) Uani 1 1 d . . .
H11 H 0.7049 0.3167 0.7622 0.020 Uiso 1 1 calc R U .
C12 C 0.8185(2) 0.31251(12) 0.81423(11) 0.0208(8) Uani 1 1 d . . .
H12 H 0.8587 0.3200 0.8245 0.025 Uiso 1 1 calc R U .
C13 C 0.7809(2) 0.28365(12) 0.82508(11) 0.0209(8) Uani 1 1 d . . .
H13 H 0.7895 0.2672 0.8438 0.025 Uiso 1 1 calc R U .
C14 C 0.44281(19) 0.34114(11) 0.80143(10) 0.0151(7) Uani 1 1 d . . .
H14 H 0.4756 0.3494 0.7865 0.018 Uiso 1 1 calc R U .
C15 C 0.34964(19) 0.32871(12) 0.82300(10) 0.0174(8) Uani 1 1 d . . .
H15 H 0.3039 0.3270 0.8256 0.021 Uiso 1 1 calc R U .
C16 C 0.39486(19) 0.31673(12) 0.84611(10) 0.0174(8) Uani 1 1 d . . .
H16 H 0.3871 0.3052 0.8674 0.021 Uiso 1 1 calc R U .
C17 C 0.51667(19) 0.31536(11) 0.84738(10) 0.0159(7) Uani 1 1 d . . .
C18 C 0.56904(19) 0.33967(11) 0.84346(10) 0.0153(7) Uani 1 1 d . . .
H18 H 0.5649 0.3626 0.8308 0.018 Uiso 1 1 calc R U .
C19 C 0.62832(18) 0.32909(11) 0.85890(10) 0.0153(7) Uani 1 1 d . . .
C20 C 0.6345(2) 0.29561(12) 0.87745(10) 0.0176(8) Uani 1 1 d . . .
H20 H 0.6755 0.2888 0.8873 0.021 Uiso 1 1 calc R U .
C21 C 0.5811(2) 0.27186(12) 0.88175(10) 0.0184(8) Uani 1 1 d . . .
C22 C 0.52150(19) 0.28193(11) 0.86652(10) 0.0170(8) Uani 1 1 d . . .
H22 H 0.4844 0.2661 0.8692 0.020 Uiso 1 1 calc R U .
C23 C 0.5880(2) 0.23549(13) 0.90206(11) 0.0228(9) Uani 1 1 d . . .
H23A H 0.5847 0.2413 0.9263 0.034 Uiso 1 1 calc R U .
H23B H 0.6304 0.2239 0.8978 0.034 Uiso 1 1 calc R U .
H23C H 0.5534 0.2177 0.8952 0.034 Uiso 1 1 calc R U .
C24 C 0.69591(19) 0.37865(11) 0.83083(10) 0.0154(7) Uani 1 1 d . . .
H24 H 0.6693 0.3820 0.8110 0.018 Uiso 1 1 calc R U .
C25 C 0.73307(19) 0.35754(12) 0.88036(10) 0.0195(8) Uani 1 1 d . . .
H25 H 0.7379 0.3439 0.9011 0.023 Uiso 1 1 calc R U .
C26 C 0.7738(2) 0.38465(12) 0.86831(10) 0.0179(8) Uani 1 1 d . . .
H26 H 0.8124 0.3934 0.8795 0.022 Uiso 1 1 calc R U .
C27 C 0.4112(2) 0.43550(12) 0.77981(10) 0.0174(8) Uani 1 1 d . . .
H27 H 0.4510 0.4218 0.7813 0.021 Uiso 1 1 calc R U .
C28 C 0.3118(2) 0.45098(13) 0.76895(12) 0.0240(9) Uani 1 1 d . . .
H28 H 0.2678 0.4495 0.7611 0.029 Uiso 1 1 calc R U .
C29 C 0.3392(2) 0.48167(12) 0.78390(12) 0.0225(9) Uani 1 1 d . . .
H29 H 0.3188 0.5054 0.7885 0.027 Uiso 1 1 calc R U .
C30 C 0.4492(2) 0.49346(12) 0.81132(11) 0.0197(8) Uani 1 1 d . . .
C31 C 0.5149(2) 0.48743(12) 0.80703(11) 0.0207(8) Uani 1 1 d . . .
H31 H 0.5300 0.4696 0.7909 0.025 Uiso 1 1 calc R U .
C32 C 0.5582(2) 0.50856(12) 0.82726(11) 0.0192(8) Uani 1 1 d . . .
C33 C 0.5362(2) 0.53519(13) 0.85075(11) 0.0228(9) Uani 1 1 d . . .
H33 H 0.5667 0.5493 0.8642 0.027 Uiso 1 1 calc R U .
C34 C 0.4697(2) 0.54111(12) 0.85455(12) 0.0237(9) Uani 1 1 d . . .
C35 C 0.4261(2) 0.51976(13) 0.83478(11) 0.0232(9) Uani 1 1 d . . .
H35 H 0.3806 0.5231 0.8373 0.028 Uiso 1 1 calc R U .
C36 C 0.4460(2) 0.57057(14) 0.87923(13) 0.0308(10) Uani 1 1 d . . .
H36A H 0.4488 0.5960 0.8690 0.046 Uiso 1 1 calc R U .
H36B H 0.4731 0.5697 0.9000 0.046 Uiso 1 1 calc R U .
H36C H 0.4007 0.5651 0.8848 0.046 Uiso 1 1 calc R U .
C37 C 0.6578(2) 0.47257(12) 0.80979(11) 0.0192(8) Uani 1 1 d . . .
H37 H 0.6361 0.4517 0.7991 0.023 Uiso 1 1 calc R U .
C38 C 0.6748(2) 0.52717(12) 0.83606(12) 0.0233(9) Uani 1 1 d . . .
H38 H 0.6688 0.5511 0.8469 0.028 Uiso 1 1 calc R U .
C39 C 0.7318(2) 0.50966(12) 0.83022(11) 0.0209(8) Uani 1 1 d . . .
H39 H 0.7734 0.5194 0.8366 0.025 Uiso 1 1 calc R U .
C40 C 0.4350(2) 0.45048(12) 0.69997(11) 0.0199(8) Uani 1 1 d . . .
H40 H 0.4716 0.4362 0.7079 0.024 Uiso 1 1 calc R U .
C41 C 0.3433(2) 0.46614(14) 0.67648(13) 0.0276(10) Uani 1 1 d . . .
H41 H 0.3027 0.4641 0.6647 0.033 Uiso 1 1 calc R U .
C42 C 0.3684(2) 0.49890(13) 0.68922(13) 0.0266(9) Uani 1 1 d . . .
H42 H 0.3497 0.5237 0.6879 0.032 Uiso 1 1 calc R U .
C43 C 0.4713(2) 0.51371(12) 0.72234(11) 0.0219(8) Uani 1 1 d . . .
C44 C 0.5378(2) 0.50643(13) 0.72073(12) 0.0237(9) Uani 1 1 d . . .
H44 H 0.5540 0.4853 0.7084 0.028 Uiso 1 1 calc R U .
C45 C 0.5795(2) 0.53144(13) 0.73795(11) 0.0227(9) Uani 1 1 d . . .
C46 C 0.5565(2) 0.56280(13) 0.75548(12) 0.0245(9) Uani 1 1 d . . .
H46 H 0.5861 0.5795 0.7669 0.029 Uiso 1 1 calc R U .
C47 C 0.4896(2) 0.56994(13) 0.75640(12) 0.0266(9) Uani 1 1 d . . .
C48 C 0.4472(2) 0.54493(13) 0.73982(12) 0.0254(9) Uani 1 1 d . . .
H48 H 0.4016 0.5492 0.7404 0.030 Uiso 1 1 calc R U .
C49 C 0.4647(2) 0.60362(14) 0.77538(14) 0.0322(11) Uani 1 1 d . . .
H49A H 0.4225 0.6114 0.7657 0.048 Uiso 1 1 calc R U .
H49B H 0.4956 0.6248 0.7736 0.048 Uiso 1 1 calc R U .
H49C H 0.4598 0.5968 0.7993 0.048 Uiso 1 1 calc R U .
C50 C 0.6780(2) 0.49082(12) 0.73095(11) 0.0201(8) Uani 1 1 d . . .
H50 H 0.6558 0.4672 0.7279 0.024 Uiso 1 1 calc R U .
C51 C 0.7535(2) 0.53287(12) 0.73647(11) 0.0219(8) Uani 1 1 d . . .
H51 H 0.7955 0.5441 0.7381 0.026 Uiso 1 1 calc R U .
C52 C 0.6963(2) 0.55212(13) 0.73940(12) 0.0242(9) Uani 1 1 d . . .
H52 H 0.6908 0.5787 0.7430 0.029 Uiso 1 1 calc R U .
C53 C 0.4888(2) 0.38506(13) 0.63777(11) 0.0222(9) Uani 1 1 d . . .
H53 H 0.5087 0.4007 0.6548 0.027 Uiso 1 1 calc R U .
C54 C 0.4201(2) 0.35007(14) 0.60998(11) 0.0251(9) Uani 1 1 d . . .
C55 C 0.4733(2) 0.35240(15) 0.59063(11) 0.0270(10) Uani 1 1 d . . .
C56 C 0.5804(2) 0.38602(14) 0.59740(11) 0.0256(9) Uani 1 1 d . . .
C57 C 0.6285(2) 0.39553(13) 0.62103(11) 0.0230(9) Uani 1 1 d . . .
H57 H 0.6206 0.3941 0.6446 0.028 Uiso 1 1 calc R U .
C58 C 0.6885(2) 0.40725(13) 0.60948(11) 0.0226(9) Uani 1 1 d . . .
C59 C 0.7011(2) 0.40844(16) 0.57488(11) 0.0285(10) Uani 1 1 d . . .
H59 H 0.7425 0.4165 0.5674 0.034 Uiso 1 1 calc R U .
C60 C 0.6527(2) 0.39774(17) 0.55133(11) 0.0329(11) Uani 1 1 d . . .
C61 C 0.5923(2) 0.38705(16) 0.56276(11) 0.0317(11) Uani 1 1 d . . .
H61 H 0.5588 0.3804 0.5469 0.038 Uiso 1 1 calc R U .
C62 C 0.6657(3) 0.3985(2) 0.51369(13) 0.0489(17) Uani 1 1 d . . .
H62A H 0.6564 0.3733 0.5039 0.073 Uiso 1 1 calc R U .
H62B H 0.7114 0.4051 0.5102 0.073 Uiso 1 1 calc R U .
H62C H 0.6377 0.4177 0.5026 0.073 Uiso 1 1 calc R U .
C63 C 0.7319(2) 0.42746(13) 0.66619(11) 0.0218(8) Uani 1 1 d . . .
H63 H 0.6914 0.4283 0.6773 0.026 Uiso 1 1 calc R U .
C64 C 0.8045(2) 0.42012(13) 0.62659(11) 0.0231(9) Uani 1 1 d . . .
C65 C 0.8338(2) 0.43127(13) 0.65594(11) 0.0230(9) Uani 1 1 d . . .
H65 H 0.8792 0.4353 0.6591 0.028 Uiso 1 1 calc R U .
C66 C 0.50295(19) 0.29881(12) 0.67109(10) 0.0181(8) Uani 1 1 d . . .
H66 H 0.5208 0.3180 0.6856 0.022 Uiso 1 1 calc R U .
C67 C 0.4375(2) 0.25746(13) 0.64822(11) 0.0228(9) Uani 1 1 d . . .
H67 H 0.3999 0.2422 0.6441 0.027 Uiso 1 1 calc R U .
C68 C 0.4915(2) 0.25694(14) 0.62927(12) 0.0258(9) Uani 1 1 d . . .
H68 H 0.4990 0.2417 0.6098 0.031 Uiso 1 1 calc R U .
C69 C 0.5963(2) 0.29303(13) 0.63251(11) 0.0219(9) Uani 1 1 d . . .
C70 C 0.6439(2) 0.30523(12) 0.65581(10) 0.0185(8) Uani 1 1 d . . .
H70 H 0.6349 0.3074 0.6793 0.022 Uiso 1 1 calc R U .
C71 C 0.7049(2) 0.31409(12) 0.64362(11) 0.0197(8) Uani 1 1 d . . .
C72 C 0.7186(2) 0.31094(14) 0.60931(11) 0.0235(9) Uani 1 1 d . . .
H72 H 0.7604 0.3176 0.6014 0.028 Uiso 1 1 calc R U .
C73 C 0.6703(2) 0.29800(16) 0.58671(11) 0.0281(10) Uani 1 1 d . . .
C74 C 0.6093(2) 0.28920(16) 0.59854(11) 0.0281(10) Uani 1 1 d . . .
H74 H 0.5762 0.2805 0.5832 0.034 Uiso 1 1 calc R U .
C75 C 0.6853(2) 0.2937(2) 0.54961(12) 0.0398(14) Uani 1 1 d . . .
H75A H 0.6899 0.2665 0.5441 0.060 Uiso 1 1 calc R U .
H75B H 0.7259 0.3070 0.5448 0.060 Uiso 1 1 calc R U .
H75C H 0.6497 0.3047 0.5358 0.060 Uiso 1 1 calc R U .
C76 C 0.74960(19) 0.34095(12) 0.69827(10) 0.0173(8) Uani 1 1 d . . .
H76 H 0.7094 0.3461 0.7087 0.021 Uiso 1 1 calc R U .
C77 C 0.8521(2) 0.33611(12) 0.68885(11) 0.0209(8) Uani 1 1 d . . .
H77 H 0.8979 0.3374 0.6922 0.025 Uiso 1 1 calc R U .
C78 C 0.8217(2) 0.32335(12) 0.66038(11) 0.0199(8) Uani 1 1 d . . .
H78 H 0.8414 0.3143 0.6404 0.024 Uiso 1 1 calc R U .
C79 C 0.85404(19) 0.11533(11) 0.40586(10) 0.0154(7) Uani 1 1 d . . .
H79 H 0.8544 0.1290 0.4267 0.018 Uiso 1 1 calc R U .
C80 C 0.8219(2) 0.08710(12) 0.36001(10) 0.0207(8) Uani 1 1 d . . .
H80 H 0.7942 0.0773 0.3425 0.025 Uiso 1 1 calc R U .
C81 C 0.8872(2) 0.08421(12) 0.36098(10) 0.0214(8) Uani 1 1 d . . .
H81 H 0.9136 0.0721 0.3447 0.026 Uiso 1 1 calc R U .
C82 C 0.97421(19) 0.10539(12) 0.40192(10) 0.0163(8) Uani 1 1 d . . .
C83 C 1.0185(2) 0.07764(12) 0.39201(10) 0.0177(8) Uani 1 1 d . . .
H83 H 1.0048 0.0574 0.3775 0.021 Uiso 1 1 calc R U .
C84 C 1.0837(2) 0.07985(12) 0.40368(10) 0.0190(8) Uani 1 1 d . . .
C85 C 1.1021(2) 0.10923(13) 0.42506(10) 0.0192(8) Uani 1 1 d . . .
H85 H 1.1456 0.1105 0.4337 0.023 Uiso 1 1 calc R U .
C86 C 1.05762(19) 0.13711(12) 0.43417(10) 0.0181(8) Uani 1 1 d . . .
C87 C 0.9930(2) 0.13576(12) 0.42257(10) 0.0185(8) Uani 1 1 d . . .
H87 H 0.9628 0.1550 0.4286 0.022 Uiso 1 1 calc R U .
C88 C 1.1332(2) 0.05061(13) 0.39368(12) 0.0233(9) Uani 1 1 d . . .
H88A H 1.1561 0.0596 0.3737 0.035 Uiso 1 1 calc R U .
H88B H 1.1112 0.0264 0.3884 0.035 Uiso 1 1 calc R U .
H88C H 1.1645 0.0467 0.4125 0.035 Uiso 1 1 calc R U .
C89 C 1.0426(2) 0.19229(13) 0.47285(10) 0.0196(8) Uani 1 1 d . . .
H89 H 0.9965 0.1910 0.4739 0.023 Uiso 1 1 calc R U .
C90 C 1.1423(2) 0.20982(17) 0.48043(13) 0.0329(11) Uani 1 1 d . . .
H90 H 1.1795 0.2237 0.4882 0.039 Uiso 1 1 calc R U .
C91 C 1.1435(2) 0.17912(17) 0.46006(12) 0.0332(12) Uani 1 1 d . . .
H91 H 1.1810 0.1675 0.4508 0.040 Uiso 1 1 calc R U .
C92 C 0.85126(19) 0.05457(11) 0.46536(10) 0.0164(7) Uani 1 1 d . . .
H92 H 0.8521 0.0733 0.4828 0.020 Uiso 1 1 calc R U .
C93 C 0.8181(2) 0.01620(14) 0.42590(12) 0.0262(9) Uani 1 1 d . . .
H93 H 0.7903 0.0027 0.4105 0.031 Uiso 1 1 calc R U .
C94 C 0.8836(2) 0.01239(14) 0.42802(12) 0.0301(10) Uani 1 1 d . . .
H94 H 0.9097 -0.0038 0.4146 0.036 Uiso 1 1 calc R U .
C95 C 0.9704(2) 0.03941(11) 0.46640(10) 0.0164(8) Uani 1 1 d . . .
C96 C 1.0148(2) 0.01153(12) 0.45782(10) 0.0177(8) Uani 1 1 d . . .
H96 H 1.0015 -0.0089 0.4434 0.021 Uiso 1 1 calc R U .
C97 C 1.0787(2) 0.01317(12) 0.47011(10) 0.0178(8) Uani 1 1 d . . .
C98 C 1.09697(19) 0.04274(12) 0.49180(10) 0.0175(8) Uani 1 1 d . . .
H98 H 1.1400 0.0437 0.5011 0.021 Uiso 1 1 calc R U .
C99 C 1.05227(19) 0.07095(12) 0.49995(10) 0.0166(8) Uani 1 1 d . . .
C100 C 0.98852(19) 0.07000(12) 0.48718(10) 0.0169(8) Uani 1 1 d . . .
H100 H 0.9584 0.0896 0.4925 0.020 Uiso 1 1 calc R U .
C101 C 1.1267(2) -0.01717(12) 0.45996(11) 0.0219(8) Uani 1 1 d . . .
H10D H 1.1689 -0.0123 0.4712 0.033 Uiso 1 1 calc R U .
H10E H 1.1317 -0.0166 0.4353 0.033 Uiso 1 1 calc R U .
H10F H 1.1106 -0.0423 0.4668 0.033 Uiso 1 1 calc R U .
C102 C 1.0360(2) 0.13053(12) 0.53439(10) 0.0183(8) Uani 1 1 d . . .
H102 H 0.9901 0.1324 0.5313 0.022 Uiso 1 1 calc R U .
C103 C 1.1341(3) 0.14164(19) 0.55038(18) 0.0492(17) Uani 1 1 d . . .
H103 H 1.1711 0.1534 0.5608 0.059 Uiso 1 1 calc R U .
C104 C 1.1355(2) 0.10942(19) 0.53206(18) 0.0496(18) Uani 1 1 d . . .
H104 H 1.1729 0.0945 0.5274 0.060 Uiso 1 1 calc R U .
C105 C 0.73612(18) 0.07864(11) 0.52871(10) 0.0153(7) Uani 1 1 d . . .
H105 H 0.7574 0.1013 0.5218 0.018 Uiso 1 1 calc R U .
C106 C 0.6836(2) 0.02521(12) 0.52795(11) 0.0198(8) Uani 1 1 d . . .
H106 H 0.6612 0.0032 0.5198 0.024 Uiso 1 1 calc R U .
C107 C 0.69558(19) 0.03328(12) 0.56105(10) 0.0182(8) Uani 1 1 d . . .
H107 H 0.6832 0.0185 0.5801 0.022 Uiso 1 1 calc R U .
C108 C 0.75144(19) 0.08739(11) 0.59109(10) 0.0156(7) Uani 1 1 d . . .
C109 C 0.81138(19) 0.10537(11) 0.59151(10) 0.0153(7) Uani 1 1 d . . .
H109 H 0.8380 0.1051 0.5721 0.018 Uiso 1 1 calc R U .
C110 C 0.83146(19) 0.12379(11) 0.62119(10) 0.0163(8) Uani 1 1 d . . .
C111 C 0.7926(2) 0.12435(12) 0.64970(10) 0.0179(8) Uani 1 1 d . . .
H111 H 0.8071 0.1374 0.6696 0.021 Uiso 1 1 calc R U .
C112 C 0.7327(2) 0.10579(12) 0.64898(10) 0.0178(8) Uani 1 1 d . . .
C113 C 0.71219(19) 0.08733(12) 0.61953(10) 0.0174(8) Uani 1 1 d . . .
H113 H 0.6714 0.0746 0.6187 0.021 Uiso 1 1 calc R U .
C114 C 0.6914(2) 0.10529(13) 0.68009(11) 0.0244(9) Uani 1 1 d . . .
H11A H 0.6459 0.1007 0.6734 0.037 Uiso 1 1 calc R U .
H11B H 0.6951 0.1299 0.6918 0.037 Uiso 1 1 calc R U .
H11C H 0.7064 0.0849 0.6954 0.037 Uiso 1 1 calc R U .
C115 C 0.92500(19) 0.15905(11) 0.59723(10) 0.0164(7) Uani 1 1 d . . .
H115 H 0.9081 0.1614 0.5747 0.020 Uiso 1 1 calc R U .
C116 C 0.9878(2) 0.16300(12) 0.64166(10) 0.0193(8) Uani 1 1 d . . .
H116 H 1.0242 0.1689 0.6560 0.023 Uiso 1 1 calc R U .
C117 C 0.9340(2) 0.14406(12) 0.65151(10) 0.0203(8) Uani 1 1 d . . .
H117 H 0.9255 0.1345 0.6735 0.024 Uiso 1 1 calc R U .
C118 C 0.63943(19) 0.15617(12) 0.52984(10) 0.0179(8) Uani 1 1 d . . .
H118 H 0.6656 0.1765 0.5219 0.022 Uiso 1 1 calc R U .
C119 C 0.57901(19) 0.10616(12) 0.53154(11) 0.0197(8) Uani 1 1 d . . .
H119 H 0.5545 0.0844 0.5245 0.024 Uiso 1 1 calc R U .
C120 C 0.5870(2) 0.11797(12) 0.56400(11) 0.0193(8) Uani 1 1 d . . .
H120 H 0.5693 0.1065 0.5836 0.023 Uiso 1 1 calc R U .
C121 C 0.6485(2) 0.17202(12) 0.59116(10) 0.0173(8) Uani 1 1 d . . .
C122 C 0.71049(19) 0.18756(11) 0.59077(10) 0.0154(7) Uani 1 1 d . . .
H122 H 0.7372 0.1849 0.5716 0.019 Uiso 1 1 calc R U .
C123 C 0.73203(19) 0.20711(12) 0.61940(10) 0.0172(8) Uani 1 1 d . . .
C124 C 0.6937(2) 0.21117(12) 0.64772(10) 0.0194(8) Uani 1 1 d . . .
H124 H 0.7098 0.2249 0.6669 0.023 Uiso 1 1 calc R U .
C125 C 0.6317(2) 0.19525(13) 0.64797(11) 0.0208(8) Uani 1 1 d . . .
C126 C 0.6089(2) 0.17588(13) 0.61923(11) 0.0205(8) Uani 1 1 d . . .
H126 H 0.5664 0.1653 0.6187 0.025 Uiso 1 1 calc R U .
C127 C 0.5909(2) 0.19897(16) 0.67912(12) 0.0294(10) Uani 1 1 d . . .
H12A H 0.6000 0.1775 0.6944 0.044 Uiso 1 1 calc R U .
H12B H 0.5447 0.1988 0.6724 0.044 Uiso 1 1 calc R U .
H12C H 0.6014 0.2230 0.6907 0.044 Uiso 1 1 calc R U .
C128 C 0.83099(19) 0.23718(12) 0.59499(10) 0.0167(8) Uani 1 1 d . . .
H128 H 0.8150 0.2395 0.5723 0.020 Uiso 1 1 calc R U .
C129 C 0.8929(2) 0.23964(12) 0.63987(10) 0.0186(8) Uani 1 1 d . . .
H129 H 0.9296 0.2443 0.6543 0.022 Uiso 1 1 calc R U .
C130 C 0.8365(2) 0.22372(12) 0.64966(10) 0.0183(8) Uani 1 1 d . . .
H130 H 0.8262 0.2154 0.6718 0.022 Uiso 1 1 calc R U .
C131 C 0.66750(19) 0.20946(11) 0.45770(10) 0.0160(7) Uani 1 1 d . . .
H131 H 0.7076 0.2013 0.4677 0.019 Uiso 1 1 calc R U .
C132 C 0.5687(2) 0.21002(13) 0.43801(12) 0.0250(9) Uani 1 1 d . . .
H132 H 0.5260 0.2018 0.4318 0.030 Uiso 1 1 calc R U .
C133 C 0.5922(2) 0.24575(13) 0.43353(12) 0.0255(9) Uani 1 1 d . . .
H133 H 0.5698 0.2669 0.4236 0.031 Uiso 1 1 calc R U .
C134 C 0.69861(19) 0.27730(11) 0.44780(10) 0.0171(8) Uani 1 1 d . . .
C135 C 0.74497(19) 0.27948(11) 0.47387(10) 0.0156(7) Uani 1 1 d . . .
H135 H 0.7500 0.2594 0.4900 0.019 Uiso 1 1 calc R U .
C136 C 0.78384(19) 0.31202(11) 0.47568(10) 0.0167(8) Uani 1 1 d . . .
C137 C 0.7784(2) 0.34097(12) 0.45181(11) 0.0197(8) Uani 1 1 d . . .
H137 H 0.8063 0.3626 0.4533 0.024 Uiso 1 1 calc R U .
C138 C 0.7319(2) 0.33819(12) 0.42561(11) 0.0212(8) Uani 1 1 d . . .
C139 C 0.6917(2) 0.30621(12) 0.42375(11) 0.0208(8) Uani 1 1 d . . .
H139 H 0.6597 0.3041 0.4061 0.025 Uiso 1 1 calc R U .
C140 C 0.7257(3) 0.36954(13) 0.39939(12) 0.0300(10) Uani 1 1 d . . .
H14A H 0.7065 0.3591 0.3784 0.045 Uiso 1 1 calc R U .
H14B H 0.7688 0.3800 0.3949 0.045 Uiso 1 1 calc R U .
H14C H 0.6976 0.3898 0.4079 0.045 Uiso 1 1 calc R U .
C141 C 0.86037(19) 0.28862(12) 0.52137(10) 0.0164(7) Uani 1 1 d . . .
H141 H 0.8585 0.2622 0.5159 0.020 Uiso 1 1 calc R U .
C142 C 0.8831(2) 0.34206(13) 0.54619(12) 0.0248(9) Uani 1 1 d . . .
H142 H 0.9010 0.3600 0.5619 0.030 Uiso 1 1 calc R U .
C143 C 0.8427(2) 0.35093(12) 0.51949(12) 0.0230(9) Uani 1 1 d . . .
H143 H 0.8276 0.3756 0.5130 0.028 Uiso 1 1 calc R U .
C144 C 0.76517(19) 0.19620(11) 0.39648(10) 0.0160(7) Uani 1 1 d . . .
H144 H 0.8004 0.1891 0.4112 0.019 Uiso 1 1 calc R U .
C145 C 0.6750(2) 0.19522(13) 0.36763(11) 0.0228(9) Uani 1 1 d . . .
H145 H 0.6346 0.1867 0.3582 0.027 Uiso 1 1 calc R U .
C146 C 0.7022(2) 0.23001(13) 0.36234(11) 0.0228(9) Uani 1 1 d . . .
H146 H 0.6847 0.2500 0.3487 0.027 Uiso 1 1 calc R U .
C147 C 0.80692(19) 0.26032(11) 0.38121(10) 0.0165(8) Uani 1 1 d . . .
C148 C 0.84898(19) 0.26355(11) 0.40907(10) 0.0160(7) Uani 1 1 d . . .
H148 H 0.8476 0.2460 0.4274 0.019 Uiso 1 1 calc R U .
C149 C 0.89359(19) 0.29382(12) 0.40899(10) 0.0175(8) Uani 1 1 d . . .
C150 C 0.8958(2) 0.31916(12) 0.38209(11) 0.0210(8) Uani 1 1 d . . .
H150 H 0.9272 0.3391 0.3824 0.025 Uiso 1 1 calc R U .
C151 C 0.8527(2) 0.31567(12) 0.35481(11) 0.0210(8) Uani 1 1 d . . .
C152 C 0.8084(2) 0.28586(12) 0.35411(10) 0.0200(8) Uani 1 1 d . . .
H152 H 0.7792 0.2828 0.3353 0.024 Uiso 1 1 calc R U .
C153 C 0.8531(3) 0.34416(14) 0.32582(12) 0.0302(10) Uani 1 1 d . . .
H15A H 0.8263 0.3663 0.3315 0.045 Uiso 1 1 calc R U .
H15B H 0.8355 0.3321 0.3052 0.045 Uiso 1 1 calc R U .
H15C H 0.8979 0.3525 0.3220 0.045 Uiso 1 1 calc R U .
C154 C 0.9565(2) 0.27209(12) 0.46044(10) 0.0186(8) Uani 1 1 d . . .
H154 H 0.9437 0.2460 0.4598 0.022 Uiso 1 1 calc R U .
C155 C 1.0016(3) 0.32504(14) 0.47537(13) 0.0341(11) Uani 1 1 d . . .
H155 H 1.0272 0.3431 0.4877 0.041 Uiso 1 1 calc R U .
C156 C 0.9651(3) 0.33303(14) 0.44732(13) 0.0329(11) Uani 1 1 d . . .
H156 H 0.9604 0.3571 0.4364 0.039 Uiso 1 1 calc R U .
C157 C 0.8339(12) 0.4545(8) 0.2990(8) 0.35(2) Uani 1 1 d . . .
C158 C 0.8285(7) 0.4563(4) 0.2539(5) 0.154(7) Uani 1 1 d . . .
C159 C 0.9684(4) 0.3366(2) 0.2271(2) 0.071(2) Uani 1 1 d . . .
C160 C 0.6970(7) 0.8989(5) 0.4593(6) 0.209(12) Uani 1 1 d . . .
C161 C 0.8228(3) 0.56412(15) 0.65796(15) 0.0425(13) Uani 1 1 d . . .
O169 O 0.5507(4) 0.9918(3) 0.4840(2) 0.0123(17) Uani 0.3 1 d . . P
O170 O 0.3048(14) 0.3613(9) 0.3863(8) 0.198(11) Uiso 0.5 1 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'
Ni Ni -3.0029 0.5091 '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'
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_3
O2 Ni1 O4 85.39(11) .
O2 Ni1 O1 82.37(11) .
O4 Ni1 O1 81.66(11) .
O2 Ni1 O6 174.10(12) .
O4 Ni1 O6 95.35(12) .
O1 Ni1 O6 91.93(12) .
O2 Ni1 O7 88.47(11) .
O4 Ni1 O7 173.86(12) .
O1 Ni1 O7 97.55(11) .
O6 Ni1 O7 90.76(12) .
O2 Ni1 O10 91.78(12) .
O4 Ni1 O10 90.16(12) .
O1 Ni1 O10 170.28(11) .
O6 Ni1 O10 94.07(12) .
O7 Ni1 O10 90.02(12) .
O2 Ni1 Ni2 42.89(8) .
O4 Ni1 Ni2 43.70(8) .
O1 Ni1 Ni2 87.12(8) .
O6 Ni1 Ni2 138.75(9) .
O7 Ni1 Ni2 130.27(9) .
O10 Ni1 Ni2 83.32(8) .
O2 Ni2 N13 89.44(13) .
O2 Ni2 N17 176.17(13) .
N13 Ni2 N17 93.86(14) .
O2 Ni2 O3 80.52(11) .
N13 Ni2 O3 100.73(12) .
N17 Ni2 O3 100.75(13) .
O2 Ni2 O4 82.41(11) .
N13 Ni2 O4 171.24(13) .
N17 Ni2 O4 94.18(13) .
O3 Ni2 O4 81.17(11) .
O2 Ni2 O9 91.09(11) .
N13 Ni2 O9 88.98(13) .
N17 Ni2 O9 87.02(13) .
O3 Ni2 O9 167.02(11) .
O4 Ni2 O9 87.96(12) .
O2 Ni2 Ni1 41.54(8) .
N13 Ni2 Ni1 129.35(10) .
N17 Ni2 Ni1 134.76(11) .
O3 Ni2 Ni1 85.39(8) .
O4 Ni2 Ni1 42.02(8) .
O9 Ni2 Ni1 81.79(8) .
O2 Ni3 O1 80.62(11) .
O2 Ni3 O3 80.32(11) .
O1 Ni3 O3 82.38(11) .
O2 Ni3 N9 91.38(12) .
O1 Ni3 N9 170.15(12) .
O3 Ni3 N9 102.04(12) .
O2 Ni3 N5 176.60(12) .
O1 Ni3 N5 96.17(12) .
O3 Ni3 N5 98.21(12) .
N9 Ni3 N5 91.93(13) .
O2 Ni3 O8 91.83(11) .
O1 Ni3 O8 83.99(12) .
O3 Ni3 O8 165.21(11) .
N9 Ni3 O8 90.58(13) .
N5 Ni3 O8 88.93(12) .
O4 Ni4 O1 80.55(11) .
O4 Ni4 N1 176.65(13) .
O1 Ni4 N1 96.22(12) .
O4 Ni4 N21 91.54(13) .
O1 Ni4 N21 171.76(13) .
N1 Ni4 N21 91.66(14) .
O4 Ni4 O3 81.83(11) .
O1 Ni4 O3 82.60(11) .
N1 Ni4 O3 98.66(12) .
N21 Ni4 O3 98.66(13) .
O4 Ni4 O5 89.35(12) .
O1 Ni4 O5 83.96(12) .
N1 Ni4 O5 89.46(13) .
N21 Ni4 O5 93.70(13) .
O3 Ni4 O5 164.97(11) .
O15 Ni5 N8 173.61(12) .
O15 Ni5 O14 79.95(11) .
N8 Ni5 O14 93.76(12) .
O15 Ni5 O13 81.73(11) .
N8 Ni5 O13 98.66(12) .
O14 Ni5 O13 82.33(11) .
O15 Ni5 N12 95.57(12) .
N8 Ni5 N12 90.67(13) .
O14 Ni5 N12 174.93(13) .
O13 Ni5 N12 99.46(12) .
O15 Ni5 O18 84.43(11) .
N8 Ni5 O18 94.24(12) .
O14 Ni5 O18 87.75(11) .
O13 Ni5 O18 164.18(11) .
N12 Ni5 O18 89.46(12) .
O16 Ni6 N16 174.32(13) .
O16 Ni6 O13 81.54(11) .
N16 Ni6 O13 97.55(12) .
O16 Ni6 O15 82.70(11) .
N16 Ni6 O15 91.62(12) .
O13 Ni6 O15 80.87(11) .
O16 Ni6 N20 91.34(12) .
N16 Ni6 N20 94.32(14) .
O13 Ni6 N20 104.12(12) .
O15 Ni6 N20 171.64(13) .
O16 Ni6 O21 89.32(11) .
N16 Ni6 O21 90.41(13) .
O13 Ni6 O21 165.34(11) .
O15 Ni6 O21 86.64(11) .
N20 Ni6 O21 87.45(13) .
N24 Ni7 O16 90.82(12) .
N24 Ni7 N4 93.12(14) .
O16 Ni7 N4 175.93(13) .
N24 Ni7 O14 170.32(13) .
O16 Ni7 O14 79.81(11) .
N4 Ni7 O14 96.21(12) .
N24 Ni7 O13 98.53(12) .
O16 Ni7 O13 80.71(11) .
N4 Ni7 O13 99.71(12) .
O14 Ni7 O13 82.45(11) .
N24 Ni7 O17 93.60(13) .
O16 Ni7 O17 92.02(11) .
N4 Ni7 O17 86.70(12) .
O14 Ni7 O17 84.40(11) .
O13 Ni7 O17 165.91(11) .
O16 Ni8 O15 84.22(11) .
O16 Ni8 O14 81.73(11) .
O15 Ni8 O14 80.68(11) .
O16 Ni8 O19 85.85(11) .
O15 Ni8 O19 170.05(11) .
O14 Ni8 O19 97.21(11) .
O16 Ni8 O20 175.95(11) .
O15 Ni8 O20 93.85(11) .
O14 Ni8 O20 94.45(11) .
O19 Ni8 O20 96.01(11) .
O16 Ni8 O22 93.76(11) .
O15 Ni8 O22 90.75(11) .
O14 Ni8 O22 170.65(11) .
O19 Ni8 O22 90.60(11) .
O20 Ni8 O22 89.82(11) .
O32 Ni9 O30 82.44(12) .
O32 Ni9 O31 82.37(12) .
O30 Ni9 O31 82.33(12) .
O32 Ni9 O35 175.12(12) .
O30 Ni9 O35 92.86(12) .
O31 Ni9 O35 95.74(12) .
O32 Ni9 O36 96.49(12) .
O30 Ni9 O36 176.90(13) .
O31 Ni9 O36 94.65(13) .
O35 Ni9 O36 88.13(13) .
O32 Ni9 O38 89.15(15) .
O30 Ni9 O38 96.45(16) .
O31 Ni9 O38 171.52(15) .
O35 Ni9 O38 92.70(15) .
O36 Ni9 O38 86.43(17) .
N36 Ni10 O29 99.65(12) .
N36 Ni10 O32 173.11(13) .
O29 Ni10 O32 80.99(12) .
N36 Ni10 O30 93.18(12) .
O29 Ni10 O30 81.82(11) .
O32 Ni10 O30 80.09(12) .
N36 Ni10 N32 91.35(14) .
O29 Ni10 N32 101.15(13) .
O32 Ni10 N32 95.26(13) .
O30 Ni10 N32 174.09(13) .
N36 Ni10 O158 87.62(14) .
O29 Ni10 O158 166.09(12) .
O32 Ni10 O158 90.39(13) .
O30 Ni10 O158 85.98(12) .
N32 Ni10 O158 90.44(14) .
N40 Ni11 O31 173.56(13) .
N40 Ni11 O29 97.68(12) .
O31 Ni11 O29 82.12(11) .
N40 Ni11 O30 93.17(13) .
O31 Ni11 O30 80.43(12) .
O29 Ni11 O30 81.31(11) .
N40 Ni11 N44 93.03(14) .
O31 Ni11 N44 93.38(13) .
O29 Ni11 N44 97.76(12) .
O30 Ni11 N44 173.81(13) .
N40 Ni11 O34 86.56(12) .
O31 Ni11 O34 93.05(12) .
O29 Ni11 O34 173.06(11) .
O30 Ni11 O34 93.02(11) .
N44 Ni11 O34 87.46(13) .
N28 Ni12 O32 90.99(13) .
N28 Ni12 O31 171.70(14) .
O32 Ni12 O31 80.87(12) .
N28 Ni12 O29 98.01(13) .
O32 Ni12 O29 81.25(11) .
O31 Ni12 O29 82.43(11) .
N28 Ni12 N48 91.42(15) .
O32 Ni12 N48 176.04(14) .
O31 Ni12 N48 96.62(13) .
O29 Ni12 N48 101.51(13) .
N28 Ni12 O33 91.79(15) .
O32 Ni12 O33 87.90(13) .
O31 Ni12 O33 86.33(13) .
O29 Ni12 O33 165.46(12) .
N48 Ni12 O33 88.88(14) .
O44 Ni13 N37 175.53(13) .
O44 Ni13 O42 81.99(11) .
N37 Ni13 O42 98.88(12) .
O44 Ni13 N41 91.00(12) .
N37 Ni13 N41 93.22(14) .
O42 Ni13 N41 97.54(12) .
O44 Ni13 O43 79.76(11) .
N37 Ni13 O43 96.01(13) .
O42 Ni13 O43 81.38(11) .
N41 Ni13 O43 170.76(12) .
O44 Ni13 O47 91.85(11) .
N37 Ni13 O47 86.71(13) .
O42 Ni13 O47 170.45(12) .
N41 Ni13 O47 89.84(13) .
O43 Ni13 O47 90.36(12) .
O45 Ni14 N33 175.00(13) .
O45 Ni14 O42 80.95(11) .
N33 Ni14 O42 98.56(12) .
O45 Ni14 N29 92.44(12) .
N33 Ni14 N29 92.55(13) .
O42 Ni14 N29 99.86(13) .
O45 Ni14 O43 79.78(11) .
N33 Ni14 O43 95.23(12) .
O42 Ni14 O43 81.44(11) .
N29 Ni14 O43 171.84(12) .
O45 Ni14 O46 88.23(12) .
N33 Ni14 O46 91.36(13) .
O42 Ni14 O46 165.33(12) .
N29 Ni14 O46 90.41(14) .
O43 Ni14 O46 86.94(12) .
O45 Ni15 N45 174.61(12) .
O45 Ni15 O42 81.46(11) .
N45 Ni15 O42 101.44(12) .
O45 Ni15 N25 92.51(12) .
N45 Ni15 N25 91.44(13) .
O42 Ni15 N25 100.15(12) .
O45 Ni15 O44 82.02(11) .
N45 Ni15 O44 93.92(12) .
O42 Ni15 O44 80.68(11) .
N25 Ni15 O44 174.30(13) .
O45 Ni15 O49 86.77(11) .
N45 Ni15 O49 89.63(12) .
O42 Ni15 O49 165.27(11) .
N25 Ni15 O49 89.14(12) .
O44 Ni15 O49 88.96(11) .
O45 Ni16 O44 83.95(11) .
O45 Ni16 O43 81.00(11) .
O44 Ni16 O43 80.84(11) .
O45 Ni16 O48 88.74(12) .
O44 Ni16 O48 172.56(12) .
O43 Ni16 O48 99.38(12) .
O45 Ni16 O53 175.58(12) .
O44 Ni16 O53 99.10(12) .
O43 Ni16 O53 96.28(11) .
O48 Ni16 O53 88.28(12) .
O45 Ni16 O51 92.97(11) .
O44 Ni16 O51 90.71(11) .
O43 Ni16 O51 170.07(11) .
O48 Ni16 O51 88.31(12) .
O53 Ni16 O51 90.19(11) .
O12 S1 O9 109.98(19) .
O12 S1 O11 109.2(2) .
O9 S1 O11 109.74(19) .
O12 S1 O10 108.69(18) .
O9 S1 O10 110.31(17) .
O11 S1 O10 108.89(18) .
O23 S2 O24 109.46(18) .
O23 S2 O21 109.64(18) .
O24 S2 O21 109.81(17) .
O23 S2 O22 108.94(18) .
O24 S2 O22 109.63(17) .
O21 S2 O22 109.34(17) .
O67 S3 O64 143.8(4) .
O67 S3 O65 115.6(3) .
O64 S3 O65 48.4(4) .
O67 S3 O68 52.4(4) .
O64 S3 O68 115.5(5) .
O65 S3 O68 141.1(4) .
O67 S3 O70 106.8(3) .
O64 S3 O70 109.2(4) .
O65 S3 O70 107.5(3) .
O68 S3 O70 111.4(4) .
O67 S3 O69 108.0(3) .
O64 S3 O69 62.5(4) .
O65 S3 O69 108.4(3) .
O68 S3 O69 57.3(4) .
O70 S3 O69 110.5(3) .
O67 S3 O66 57.6(3) .
O64 S3 O66 102.4(4) .
O65 S3 O66 58.8(3) .
O68 S3 O66 103.4(4) .
O70 S3 O66 114.7(4) .
O69 S3 O66 134.8(4) .
O27 S4 O28 110.9(2) .
O27 S4 O26 109.58(18) .
O28 S4 O26 108.9(2) .
O27 S4 O25 109.96(18) .
O28 S4 O25 108.91(18) .
O26 S4 O25 108.53(18) .
O52 S5 O50 109.42(17) .
O52 S5 O49 108.61(17) .
O50 S5 O49 110.89(17) .
O52 S5 O51 108.36(17) .
O50 S5 O51 108.64(17) .
O49 S5 O51 110.87(16) .
O63 S6 O59 124.0(14) .
O63 S6 O60 147.5(9) .
O59 S6 O60 51.5(10) .
O63 S6 O62 53.3(10) .
O59 S6 O62 147.2(11) .
O60 S6 O62 110.6(2) .
O63 S6 O57 102.9(9) .
O59 S6 O57 102.3(11) .
O60 S6 O57 109.5(2) .
O62 S6 O57 110.2(2) .
O63 S6 O58 61.3(10) .
O59 S6 O58 63.1(10) .
O60 S6 O58 107.7(2) .
O62 S6 O58 107.7(2) .
O57 S6 O58 111.0(2) .
O63 S6 O61 107.3(13) .
O59 S6 O61 107.1(13) .
O60 S6 O61 57.1(8) .
O62 S6 O61 55.6(8) .
O57 S6 O61 113.4(10) .
O58 S6 O61 135.6(10) .
O39 S7 O41 109.8(3) .
O39 S7 O40 110.2(2) .
O41 S7 O40 110.2(2) .
O39 S7 O38 109.5(2) .
O41 S7 O38 107.3(3) .
O40 S7 O38 109.8(3) .
O39 S7 O37 83.0(5) .
O41 S7 O37 78.2(6) .
O40 S7 O37 159.4(6) .
O38 S7 O37 49.8(6) .
O56 S8 O54 110.35(18) .
O56 S8 O55 110.50(19) .
O54 S8 O55 109.15(19) .
O56 S8 O53 108.63(17) .
O54 S8 O53 109.23(18) .
O55 S8 O53 108.96(17) .
Ni1 O1 Ni4 97.93(12) .
Ni1 O1 Ni3 97.08(12) .
Ni4 O1 Ni3 96.94(11) .
Ni1 O2 Ni2 95.57(12) .
Ni1 O2 Ni3 99.09(13) .
Ni2 O2 Ni3 99.98(12) .
Ni4 O3 Ni2 97.68(11) .
Ni4 O3 Ni3 96.10(11) .
Ni2 O3 Ni3 98.46(11) .
Ni1 O4 Ni4 99.49(12) .
Ni1 O4 Ni2 94.28(12) .
Ni4 O4 Ni2 98.39(12) .
S1 O9 Ni2 129.63(18) .
S1 O10 Ni1 130.50(17) .
Ni6 O13 Ni7 97.75(11) .
Ni6 O13 Ni5 97.73(11) .
Ni7 O13 Ni5 96.51(11) .
Ni8 O14 Ni7 98.25(12) .
Ni8 O14 Ni5 98.65(12) .
Ni7 O14 Ni5 96.60(11) .
Ni8 O15 Ni5 100.19(12) .
Ni8 O15 Ni6 94.36(11) .
Ni5 O15 Ni6 98.85(11) .
Ni8 O16 Ni6 96.33(12) .
Ni8 O16 Ni7 99.35(12) .
Ni6 O16 Ni7 99.14(12) .
S2 O21 Ni6 124.76(17) .
S2 O22 Ni8 122.20(16) .
Ni12 O29 Ni10 98.24(12) .
Ni12 O29 Ni11 96.76(12) .
Ni10 O29 Ni11 97.90(12) .
Ni9 O30 Ni10 97.96(12) .
Ni9 O30 Ni11 98.19(13) .
Ni10 O30 Ni11 97.63(11) .
Ni9 O31 Ni12 97.37(13) .
Ni9 O31 Ni11 98.18(13) .
Ni12 O31 Ni11 97.25(12) .
Ni9 O32 Ni12 98.31(13) .
Ni9 O32 Ni10 98.25(12) .
Ni12 O32 Ni10 98.39(12) .
O158 O37 O38 124.5(12) .
O158 O37 S7 152.9(12) .
O38 O37 S7 50.9(6) .
O37 O38 S7 79.3(7) .
O37 O38 Ni9 116.1(7) .
S7 O38 Ni9 123.1(3) .
Ni13 O42 Ni15 97.93(11) .
Ni13 O42 Ni14 98.23(11) .
Ni15 O42 Ni14 97.13(12) .
Ni16 O43 Ni14 98.00(12) .
Ni16 O43 Ni13 97.89(11) .
Ni14 O43 Ni13 97.29(11) .
Ni16 O44 Ni13 100.84(12) .
Ni16 O44 Ni15 94.93(12) .
Ni13 O44 Ni15 98.34(11) .
Ni16 O45 Ni15 96.83(12) .
Ni16 O45 Ni14 100.32(12) .
Ni15 O45 Ni14 99.21(12) .
S5 O49 Ni15 124.65(17) .
S5 O51 Ni16 123.89(16) .
S8 O53 Ni16 126.00(17) .
O63 O58 S6 54.5(8) .
O63 O58 O59 108.6(11) .
S6 O58 O59 54.4(8) .
O60 O59 S6 67.8(11) .
O60 O59 O58 121.0(16) .
S6 O59 O58 62.5(9) .
O59 O60 O61 124.0(13) .
O59 O60 S6 60.7(9) .
O61 O60 S6 65.5(9) .
O62 O61 O60 113.2(14) .
O62 O61 S6 58.1(8) .
O60 O61 S6 57.3(7) .
O63 O62 O61 123.0(13) .
O63 O62 S6 58.9(10) .
O61 O62 S6 66.3(8) .
O62 O63 S6 67.8(10) .
O62 O63 O58 122.4(15) .
S6 O63 O58 64.2(10) .
O65 O64 S3 66.0(4) .
O65 O64 O69 124.9(6) .
S3 O64 O69 62.6(3) .
O64 O65 S3 65.6(4) .
O64 O65 O66 124.9(6) .
S3 O65 O66 67.1(4) .
O67 O66 O65 107.5(5) .
O67 O66 S3 54.1(3) .
O65 O66 S3 54.1(3) .
O68 O67 S3 64.3(4) .
O68 O67 O66 122.5(6) .
S3 O67 O66 68.2(4) .
O67 O68 O69 126.3(6) .
O67 O68 S3 63.3(4) .
O69 O68 S3 65.4(4) .
O68 O69 O64 108.4(5) .
O68 O69 S3 57.3(4) .
O64 O69 S3 54.9(3) .
O76 O77 O168 69.6(6) .
O37 O158 Ni10 120.8(8) .
O109 O161 O72 142.2(15) 3_666
O79 O168 O77 159.0(11) .
C1 N1 C2 105.9(4) .
C1 N1 Ni4 127.3(3) .
C2 N1 Ni4 126.8(3) .
C1 N2 C3 107.4(4) .
C1 N2 C4 126.4(4) .
C3 N2 C4 126.2(4) .
C11 N3 C13 107.0(3) .
C11 N3 C8 127.4(3) .
C13 N3 C8 125.5(3) .
C11 N4 C12 105.9(3) .
C11 N4 Ni7 130.4(3) .
C12 N4 Ni7 123.3(3) .
C14 N5 C15 106.3(3) .
C14 N5 Ni3 128.1(3) .
C15 N5 Ni3 125.6(3) .
C14 N6 C16 107.2(3) .
C14 N6 C17 127.2(3) .
C16 N6 C17 125.5(3) .
C24 N7 C25 106.7(3) .
C24 N7 C19 127.6(3) .
C25 N7 C19 125.6(3) .
C24 N8 C26 106.4(3) .
C24 N8 Ni5 127.7(3) .
C26 N8 Ni5 125.7(3) .
C27 N9 C28 105.8(3) .
C27 N9 Ni3 130.1(3) .
C28 N9 Ni3 123.3(3) .
C27 N10 C29 106.7(3) .
C27 N10 C30 126.4(3) .
C29 N10 C30 126.3(4) .
C37 N11 C38 106.5(4) .
C37 N11 C32 127.5(4) .
C38 N11 C32 125.5(4) .
C37 N12 C39 105.6(3) .
C37 N12 Ni5 131.4(3) .
C39 N12 Ni5 122.0(3) .
C40 N13 C41 105.8(4) .
C40 N13 Ni2 129.9(3) .
C41 N13 Ni2 123.2(3) .
C40 N14 C42 107.2(4) .
C40 N14 C43 126.5(4) .
C42 N14 C43 126.2(4) .
C50 N15 C52 107.0(4) .
C50 N15 C45 126.8(4) .
C52 N15 C45 126.2(4) .
C50 N16 C51 106.0(3) .
C50 N16 Ni6 128.8(3) .
C51 N16 Ni6 124.7(3) .
C53 N17 C54 106.1(4) .
C53 N17 Ni2 129.8(3) .
C54 N17 Ni2 123.9(3) .
C53 N18 C55 106.7(4) .
C53 N18 C56 127.0(4) .
C55 N18 C56 126.2(4) .
C63 N19 C64 106.8(4) .
C63 N19 C58 126.7(4) .
C64 N19 C58 126.4(4) .
C63 N20 C65 105.8(4) .
C63 N20 Ni6 131.3(3) .
C65 N20 Ni6 122.9(3) .
C66 N21 C67 106.6(3) .
C66 N21 Ni4 127.4(3) .
C67 N21 Ni4 125.6(3) .
C66 N22 C68 107.5(3) .
C66 N22 C69 126.6(4) .
C68 N22 C69 125.9(4) .
C76 N23 C78 107.2(3) .
C76 N23 C71 127.6(3) .
C78 N23 C71 125.2(3) .
C76 N24 C77 106.3(3) .
C76 N24 Ni7 132.0(3) .
C77 N24 Ni7 121.6(3) .
C79 N25 C80 106.0(3) .
C79 N25 Ni15 130.4(3) .
C80 N25 Ni15 123.6(3) .
C79 N26 C81 106.8(3) .
C79 N26 C82 127.9(3) .
C81 N26 C82 125.3(3) .
C89 N27 C91 106.4(4) .
C89 N27 C86 127.3(3) .
C91 N27 C86 126.2(4) .
C89 N28 C90 105.6(4) .
C89 N28 Ni12 130.8(3) .
C90 N28 Ni12 123.4(3) .
C92 N29 C93 105.7(3) .
C92 N29 Ni14 131.4(3) .
C93 N29 Ni14 122.9(3) .
C92 N30 C94 106.4(4) .
C92 N30 C95 127.8(3) .
C94 N30 C95 125.6(4) .
C102 N31 C104 105.7(4) .
C102 N31 C99 128.3(4) .
C104 N31 C99 125.9(4) .
C102 N32 C103 105.1(4) .
C102 N32 Ni10 132.9(3) .
C103 N32 Ni10 121.8(3) .
C105 N33 C106 106.0(3) .
C105 N33 Ni14 127.8(3) .
C106 N33 Ni14 126.1(3) .
C105 N34 C107 107.1(3) .
C105 N34 C108 126.9(3) .
C107 N34 C108 125.9(3) .
C115 N35 C117 107.3(3) .
C115 N35 C110 126.8(3) .
C117 N35 C110 125.9(3) .
C115 N36 C116 106.3(3) .
C115 N36 Ni10 128.0(3) .
C116 N36 Ni10 125.7(3) .
C118 N37 C119 105.6(3) .
C118 N37 Ni13 128.1(3) .
C119 N37 Ni13 126.1(3) .
C118 N38 C120 106.7(3) .
C118 N38 C121 126.8(3) .
C120 N38 C121 126.5(3) .
C128 N39 C130 107.1(3) .
C128 N39 C123 127.4(3) .
C130 N39 C123 125.5(3) .
C128 N40 C129 106.0(3) .
C128 N40 Ni11 129.5(3) .
C129 N40 Ni11 124.4(3) .
C131 N41 C132 106.2(3) .
C131 N41 Ni13 128.9(3) .
C132 N41 Ni13 123.9(3) .
C131 N42 C133 107.1(3) .
C131 N42 C134 127.3(3) .
C133 N42 C134 125.6(4) .
C141 N43 C143 107.6(3) .
C141 N43 C136 127.5(3) .
C143 N43 C136 124.7(3) .
C141 N44 C142 105.9(3) .
C141 N44 Ni11 128.7(3) .
C142 N44 Ni11 125.0(3) .
C144 N45 C145 106.3(3) .
C144 N45 Ni15 129.0(3) .
C145 N45 Ni15 123.8(3) .
C144 N46 C146 106.7(3) .
C144 N46 C147 126.7(3) .
C146 N46 C147 126.5(3) .
C154 N47 C156 107.0(4) .
C154 N47 C149 127.3(4) .
C156 N47 C149 125.7(4) .
C154 N48 C155 106.2(4) .
C154 N48 Ni12 130.7(3) .
C155 N48 Ni12 122.6(3) .
N1 C1 N2 110.8(4) .
N1 C1 H1 124.6 .
N2 C1 H1 124.6 .
C3 C2 N1 110.0(4) .
C3 C2 H2 125.0 .
N1 C2 H2 125.0 .
C2 C3 N2 106.0(4) .
C2 C3 H3 127.0 .
N2 C3 H3 127.0 .
C5 C4 C9 122.1(4) .
C5 C4 N2 118.9(4) .
C9 C4 N2 119.0(4) .
C4 C5 C6 119.9(4) .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
C5 C6 C7 118.9(4) .
C5 C6 C10 120.8(4) .
C7 C6 C10 120.3(4) .
C8 C7 C6 120.5(4) .
C8 C7 H7 119.7 .
C6 C7 H7 119.7 .
C7 C8 C9 121.4(4) .
C7 C8 N3 119.3(4) .
C9 C8 N3 119.3(4) .
C4 C9 C8 117.2(4) .
C4 C9 H9 121.4 .
C8 C9 H9 121.4 .
C6 C10 H10A 109.5 .
C6 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C6 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
N4 C11 N3 110.9(4) .
N4 C11 H11 124.5 .
N3 C11 H11 124.5 .
C13 C12 N4 110.2(4) .
C13 C12 H12 124.9 .
N4 C12 H12 124.9 .
C12 C13 N3 106.0(4) .
C12 C13 H13 127.0 .
N3 C13 H13 127.0 .
N5 C14 N6 110.7(3) .
N5 C14 H14 124.6 .
N6 C14 H14 124.6 .
C16 C15 N5 109.8(3) .
C16 C15 H15 125.1 .
N5 C15 H15 125.1 .
C15 C16 N6 105.9(3) .
C15 C16 H16 127.0 .
N6 C16 H16 127.0 .
C18 C17 C22 122.0(4) .
C18 C17 N6 120.0(4) .
C22 C17 N6 117.9(3) .
C17 C18 C19 117.4(4) .
C17 C18 H18 121.3 .
C19 C18 H18 121.3 .
C20 C19 C18 121.5(4) .
C20 C19 N7 119.3(4) .
C18 C19 N7 119.2(3) .
C19 C20 C21 120.4(4) .
C19 C20 H20 119.8 .
C21 C20 H20 119.8 .
C20 C21 C22 118.9(4) .
C20 C21 C23 120.3(4) .
C22 C21 C23 120.8(4) .
C17 C22 C21 119.7(4) .
C17 C22 H22 120.2 .
C21 C22 H22 120.2 .
C21 C23 H23A 109.5 .
C21 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C21 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
N8 C24 N7 111.1(3) .
N8 C24 H24 124.4 .
N7 C24 H24 124.4 .
C26 C25 N7 106.3(4) .
C26 C25 H25 126.8 .
N7 C25 H25 126.8 .
C25 C26 N8 109.5(4) .
C25 C26 H26 125.3 .
N8 C26 H26 125.3 .
N9 C27 N10 111.5(4) .
N9 C27 H27 124.3 .
N10 C27 H27 124.3 .
C29 C28 N9 109.9(4) .
C29 C28 H28 125.1 .
N9 C28 H28 125.1 .
C28 C29 N10 106.2(4) .
C28 C29 H29 126.9 .
N10 C29 H29 126.9 .
C31 C30 C35 122.1(4) .
C31 C30 N10 118.9(4) .
C35 C30 N10 119.0(4) .
C30 C31 C32 117.5(4) .
C30 C31 H31 121.2 .
C32 C31 H31 121.2 .
C31 C32 C33 121.5(4) .
C31 C32 N11 119.1(4) .
C33 C32 N11 119.4(4) .
C34 C33 C32 120.2(4) .
C34 C33 H33 119.9 .
C32 C33 H33 119.9 .
C35 C34 C33 118.7(4) .
C35 C34 C36 121.1(4) .
C33 C34 C36 120.2(4) .
C34 C35 C30 120.0(4) .
C34 C35 H35 120.0 .
C30 C35 H35 120.0 .
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 .
N12 C37 N11 111.3(4) .
N12 C37 H37 124.4 .
N11 C37 H37 124.4 .
C39 C38 N11 106.3(4) .
C39 C38 H38 126.9 .
N11 C38 H38 126.9 .
C38 C39 N12 110.2(4) .
C38 C39 H39 124.9 .
N12 C39 H39 124.9 .
N13 C40 N14 111.2(4) .
N13 C40 H40 124.4 .
N14 C40 H40 124.4 .
C42 C41 N13 110.3(4) .
C42 C41 H41 124.9 .
N13 C41 H41 124.9 .
C41 C42 N14 105.4(4) .
C41 C42 H42 127.3 .
N14 C42 H42 127.3 .
C48 C43 C44 121.8(4) .
C48 C43 N14 119.7(4) .
C44 C43 N14 118.4(4) .
C45 C44 C43 117.2(4) .
C45 C44 H44 121.4 .
C43 C44 H44 121.4 .
C46 C45 C44 121.9(4) .
C46 C45 N15 120.1(4) .
C44 C45 N15 118.0(4) .
C45 C46 C47 120.1(4) .
C45 C46 H46 119.9 .
C47 C46 H46 119.9 .
C48 C47 C46 118.8(4) .
C48 C47 C49 121.0(4) .
C46 C47 C49 120.2(4) .
C47 C48 C43 120.1(4) .
C47 C48 H48 119.9 .
C43 C48 H48 119.9 .
C47 C49 H49A 109.5 .
C47 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C47 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
N16 C50 N15 111.3(4) .
N16 C50 H50 124.4 .
N15 C50 H50 124.4 .
C52 C51 N16 110.0(4) .
C52 C51 H51 125.0 .
N16 C51 H51 125.0 .
C51 C52 N15 105.7(4) .
C51 C52 H52 127.2 .
N15 C52 H52 127.2 .
N17 C53 N18 111.4(4) .
N17 C53 H53 124.3 .
N18 C53 H53 124.3 .
C55 C54 N17 109.6(4) .
C54 C55 N18 106.2(4) .
C57 C56 C61 121.0(4) .
C57 C56 N18 119.7(4) .
C61 C56 N18 119.3(4) .
C56 C57 C58 118.5(4) .
C56 C57 H57 120.8 .
C58 C57 H57 120.8 .
C57 C58 C59 121.1(4) .
C57 C58 N19 119.9(4) .
C59 C58 N19 119.0(4) .
C60 C59 C58 119.8(4) .
C60 C59 H59 120.1 .
C58 C59 H59 120.1 .
C61 C60 C59 119.1(4) .
C61 C60 C62 120.3(4) .
C59 C60 C62 120.6(4) .
C60 C61 C56 120.4(4) .
C60 C61 H61 119.8 .
C56 C61 H61 119.8 .
C60 C62 H62A 109.5 .
C60 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C60 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
N20 C63 N19 111.3(4) .
N20 C63 H63 124.3 .
N19 C63 H63 124.3 .
C65 C64 N19 106.1(4) .
C64 C65 N20 110.0(4) .
C64 C65 H65 125.0 .
N20 C65 H65 125.0 .
N21 C66 N22 110.2(4) .
N21 C66 H66 124.9 .
N22 C66 H66 124.9 .
C68 C67 N21 110.1(4) .
C68 C67 H67 125.0 .
N21 C67 H67 125.0 .
C67 C68 N22 105.6(4) .
C67 C68 H68 127.2 .
N22 C68 H68 127.2 .
C74 C69 C70 121.5(4) .
C74 C69 N22 119.2(4) .
C70 C69 N22 119.3(4) .
C71 C70 C69 117.8(4) .
C71 C70 H70 121.1 .
C69 C70 H70 121.1 .
C70 C71 C72 121.5(4) .
C70 C71 N23 120.2(4) .
C72 C71 N23 118.3(4) .
C71 C72 C73 119.4(4) .
C71 C72 H72 120.3 .
C73 C72 H72 120.3 .
C74 C73 C72 119.6(4) .
C74 C73 C75 120.7(4) .
C72 C73 C75 119.6(4) .
C69 C74 C73 120.2(4) .
C69 C74 H74 119.9 .
C73 C74 H74 119.9 .
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 .
N24 C76 N23 110.4(3) .
N24 C76 H76 124.8 .
N23 C76 H76 124.8 .
C78 C77 N24 110.4(4) .
C78 C77 H77 124.8 .
N24 C77 H77 124.8 .
C77 C78 N23 105.7(4) .
C77 C78 H78 127.2 .
N23 C78 H78 127.2 .
N25 C79 N26 111.0(3) .
N25 C79 H79 124.5 .
N26 C79 H79 124.5 .
C81 C80 N25 109.9(4) .
C81 C80 H80 125.0 .
N25 C80 H80 125.0 .
C80 C81 N26 106.3(4) .
C80 C81 H81 126.9 .
N26 C81 H81 126.9 .
C87 C82 C83 121.6(4) .
C87 C82 N26 119.6(4) .
C83 C82 N26 118.8(4) .
C82 C83 C84 119.5(4) .
C82 C83 H83 120.2 .
C84 C83 H83 120.2 .
C85 C84 C83 119.1(4) .
C85 C84 C88 119.5(4) .
C83 C84 C88 121.4(4) .
C84 C85 C86 120.7(4) .
C84 C85 H85 119.7 .
C86 C85 H85 119.7 .
C85 C86 C87 121.2(4) .
C85 C86 N27 118.5(4) .
C87 C86 N27 120.3(4) .
C82 C87 C86 117.9(4) .
C82 C87 H87 121.0 .
C86 C87 H87 121.0 .
C84 C88 H88A 109.5 .
C84 C88 H88B 109.5 .
H88A C88 H88B 109.5 .
C84 C88 H88C 109.5 .
H88A C88 H88C 109.5 .
H88B C88 H88C 109.5 .
N28 C89 N27 111.4(4) .
N28 C89 H89 124.3 .
N27 C89 H89 124.3 .
C91 C90 N28 109.8(4) .
C91 C90 H90 125.1 .
N28 C90 H90 125.1 .
C90 C91 N27 106.7(4) .
C90 C91 H91 126.6 .
N27 C91 H91 126.6 .
N29 C92 N30 111.4(4) .
N29 C92 H92 124.3 .
N30 C92 H92 124.3 .
C94 C93 N29 109.8(4) .
C94 C93 H93 125.1 .
N29 C93 H93 125.1 .
C93 C94 N30 106.6(4) .
C93 C94 H94 126.7 .
N30 C94 H94 126.7 .
C96 C95 C100 121.2(4) .
C96 C95 N30 119.1(4) .
C100 C95 N30 119.8(4) .
C95 C96 C97 120.5(4) .
C95 C96 H96 119.7 .
C97 C96 H96 119.7 .
C98 C97 C96 119.0(4) .
C98 C97 C101 121.3(4) .
C96 C97 C101 119.7(4) .
C97 C98 C99 120.1(4) .
C97 C98 H98 120.0 .
C99 C98 H98 120.0 .
C98 C99 C100 121.3(4) .
C98 C99 N31 119.2(4) .
C100 C99 N31 119.5(4) .
C99 C100 C95 117.8(4) .
C99 C100 H100 121.1 .
C95 C100 H100 121.1 .
C97 C101 H10D 109.5 .
C97 C101 H10E 109.5 .
H10D C101 H10E 109.5 .
C97 C101 H10F 109.5 .
H10D C101 H10F 109.5 .
H10E C101 H10F 109.5 .
N32 C102 N31 111.9(4) .
N32 C102 H102 124.0 .
N31 C102 H102 124.0 .
C104 C103 N32 110.2(4) .
C104 C103 H103 124.9 .
N32 C103 H103 124.9 .
C103 C104 N31 107.1(4) .
C103 C104 H104 126.5 .
N31 C104 H104 126.5 .
N33 C105 N34 110.8(3) .
N33 C105 H105 124.6 .
N34 C105 H105 124.6 .
C107 C106 N33 110.1(4) .
C107 C106 H106 125.0 .
N33 C106 H106 125.0 .
C106 C107 N34 106.0(3) .
C106 C107 H107 127.0 .
N34 C107 H107 127.0 .
C109 C108 C113 121.4(4) .
C109 C108 N34 119.9(4) .
C113 C108 N34 118.6(4) .
C108 C109 C110 117.9(4) .
C108 C109 H109 121.0 .
C110 C109 H109 121.0 .
C109 C110 C111 121.4(4) .
C109 C110 N35 119.4(4) .
C111 C110 N35 119.1(4) .
C112 C111 C110 120.0(4) .
C112 C111 H111 120.0 .
C110 C111 H111 120.0 .
C113 C112 C111 119.1(4) .
C113 C112 C114 120.7(4) .
C111 C112 C114 120.2(4) .
C112 C113 C108 120.1(4) .
C112 C113 H113 119.9 .
C108 C113 H113 119.9 .
C112 C114 H11A 109.5 .
C112 C114 H11B 109.5 .
H11A C114 H11B 109.5 .
C112 C114 H11C 109.5 .
H11A C114 H11C 109.5 .
H11B C114 H11C 109.5 .
N36 C115 N35 110.8(3) .
N36 C115 H115 124.6 .
N35 C115 H115 124.6 .
C117 C116 N36 109.8(3) .
C117 C116 H116 125.1 .
N36 C116 H116 125.1 .
C116 C117 N35 105.9(4) .
C116 C117 H117 127.1 .
N35 C117 H117 127.1 .
N37 C118 N38 111.6(4) .
N37 C118 H118 124.2 .
N38 C118 H118 124.2 .
C120 C119 N37 110.0(4) .
C120 C119 H119 125.0 .
N37 C119 H119 125.0 .
C119 C120 N38 106.1(4) .
C119 C120 H120 126.9 .
N38 C120 H120 126.9 .
C122 C121 C126 121.6(4) .
C122 C121 N38 119.1(4) .
C126 C121 N38 119.2(4) .
C123 C122 C121 117.5(4) .
C123 C122 H122 121.2 .
C121 C122 H122 121.2 .
C122 C123 C124 122.0(4) .
C122 C123 N39 119.5(4) .
C124 C123 N39 118.4(4) .
C123 C124 C125 120.1(4) .
C123 C124 H124 120.0 .
C125 C124 H124 120.0 .
C124 C125 C126 118.8(4) .
C124 C125 C127 119.8(4) .
C126 C125 C127 121.4(4) .
C125 C126 C121 120.1(4) .
C125 C126 H126 120.0 .
C121 C126 H126 120.0 .
C125 C127 H12A 109.5 .
C125 C127 H12B 109.5 .
H12A C127 H12B 109.5 .
C125 C127 H12C 109.5 .
H12A C127 H12C 109.5 .
H12B C127 H12C 109.5 .
N40 C128 N39 110.8(3) .
N40 C128 H128 124.6 .
N39 C128 H128 124.6 .
C130 C129 N40 110.0(4) .
C130 C129 H129 125.0 .
N40 C129 H129 125.0 .
C129 C130 N39 106.1(4) .
C129 C130 H130 126.9 .
N39 C130 H130 126.9 .
N41 C131 N42 111.2(3) .
N41 C131 H131 124.4 .
N42 C131 H131 124.4 .
C133 C132 N41 109.5(4) .
C133 C132 H132 125.3 .
N41 C132 H132 125.3 .
C132 C133 N42 106.1(4) .
C132 C133 H133 127.0 .
N42 C133 H133 127.0 .
C135 C134 C139 121.5(4) .
C135 C134 N42 119.2(4) .
C139 C134 N42 119.3(4) .
C134 C135 C136 117.8(4) .
C134 C135 H135 121.1 .
C136 C135 H135 121.1 .
C137 C136 C135 121.8(4) .
C137 C136 N43 119.0(4) .
C135 C136 N43 119.2(4) .
C136 C137 C138 119.7(4) .
C136 C137 H137 120.2 .
C138 C137 H137 120.2 .
C139 C138 C137 119.4(4) .
C139 C138 C140 120.5(4) .
C137 C138 C140 120.2(4) .
C134 C139 C138 119.9(4) .
C134 C139 H139 120.1 .
C138 C139 H139 120.1 .
C138 C140 H14A 109.5 .
C138 C140 H14B 109.5 .
H14A C140 H14B 109.5 .
C138 C140 H14C 109.5 .
H14A C140 H14C 109.5 .
H14B C140 H14C 109.5 .
N44 C141 N43 110.8(4) .
N44 C141 H141 124.6 .
N43 C141 H141 124.6 .
C143 C142 N44 110.2(4) .
C143 C142 H142 124.9 .
N44 C142 H142 124.9 .
C142 C143 N43 105.5(4) .
C142 C143 H143 127.2 .
N43 C143 H143 127.2 .
N45 C144 N46 111.3(3) .
N45 C144 H144 124.4 .
N46 C144 H144 124.4 .
C146 C145 N45 109.2(4) .
C146 C145 H145 125.4 .
N45 C145 H145 125.4 .
C145 C146 N46 106.5(4) .
C145 C146 H146 126.8 .
N46 C146 H146 126.8 .
C148 C147 C152 122.1(4) .
C148 C147 N46 118.8(3) .
C152 C147 N46 119.1(4) .
C147 C148 C149 117.1(4) .
C147 C148 H148 121.4 .
C149 C148 H148 121.4 .
C150 C149 C148 121.3(4) .
C150 C149 N47 119.7(4) .
C148 C149 N47 119.0(4) .
C149 C150 C151 120.5(4) .
C149 C150 H150 119.7 .
C151 C150 H150 119.7 .
C150 C151 C152 119.4(4) .
C150 C151 C153 120.9(4) .
C152 C151 C153 119.7(4) .
C151 C152 C147 119.6(4) .
C151 C152 H152 120.2 .
C147 C152 H152 120.2 .
C151 C153 H15A 109.5 .
C151 C153 H15B 109.5 .
H15A C153 H15B 109.5 .
C151 C153 H15C 109.5 .
H15A C153 H15C 109.5 .
H15B C153 H15C 109.5 .
N48 C154 N47 110.8(4) .
N48 C154 H154 124.6 .
N47 C154 H154 124.6 .
C156 C155 N48 110.0(4) .
C156 C155 H155 125.0 .
N48 C155 H155 125.0 .
C155 C156 N47 106.0(4) .
C155 C156 H156 127.0 .
N47 C156 H156 127.0 .
C158 C157 O103 139.6(13) .
O104 C158 C157 164.6(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 1.994(3) .
Ni1 O4 2.009(3) .
Ni1 O1 2.048(3) .
Ni1 O6 2.091(3) .
Ni1 O7 2.100(3) .
Ni1 O10 2.123(3) .
Ni1 Ni2 2.9932(9) .
Ni2 O2 2.047(3) .
Ni2 N13 2.060(4) .
Ni2 N17 2.061(4) .
Ni2 O3 2.072(3) .
Ni2 O4 2.074(3) .
Ni2 O9 2.182(3) .
Ni3 O2 2.053(3) .
Ni3 O1 2.062(3) .
Ni3 O3 2.075(3) .
Ni3 N9 2.076(4) .
Ni3 N5 2.077(3) .
Ni3 O8 2.156(3) .
Ni4 O4 2.047(3) .
Ni4 O1 2.056(3) .
Ni4 N1 2.062(4) .
Ni4 N21 2.062(4) .
Ni4 O3 2.071(3) .
Ni4 O5 2.212(3) .
Ni5 O15 2.031(3) .
Ni5 N8 2.044(3) .
Ni5 O14 2.068(3) .
Ni5 O13 2.070(3) .
Ni5 N12 2.091(3) .
Ni5 O18 2.182(3) .
Ni6 O16 2.028(3) .
Ni6 N16 2.052(3) .
Ni6 O13 2.067(3) .
Ni6 O15 2.071(3) .
Ni6 N20 2.074(4) .
Ni6 O21 2.205(3) .
Ni7 N24 2.062(3) .
Ni7 O16 2.063(3) .
Ni7 N4 2.065(3) .
Ni7 O14 2.066(3) .
Ni7 O13 2.067(3) .
Ni7 O17 2.159(3) .
Ni8 O16 2.009(3) .
Ni8 O15 2.030(3) .
Ni8 O14 2.039(3) .
Ni8 O19 2.090(3) .
Ni8 O20 2.102(3) .
Ni8 O22 2.121(3) .
Ni9 O32 2.013(3) .
Ni9 O30 2.021(3) .
Ni9 O31 2.038(3) .
Ni9 O35 2.050(3) .
Ni9 O36 2.136(3) .
Ni9 O38 2.176(5) .
Ni10 N36 2.056(4) .
Ni10 O29 2.062(3) .
Ni10 O32 2.065(3) .
Ni10 O30 2.066(3) .
Ni10 N32 2.090(4) .
Ni10 O158 2.170(3) .
Ni11 N40 2.060(3) .
Ni11 O31 2.061(3) .
Ni11 O29 2.073(3) .
Ni11 O30 2.077(3) .
Ni11 N44 2.085(4) .
Ni11 O34 2.139(3) .
Ni12 N28 2.034(4) .
Ni12 O32 2.055(3) .
Ni12 O31 2.059(3) .
Ni12 O29 2.062(3) .
Ni12 N48 2.080(4) .
Ni12 O33 2.165(3) .
Ni13 O44 2.033(3) .
Ni13 N37 2.056(3) .
Ni13 O42 2.067(3) .
Ni13 N41 2.084(4) .
Ni13 O43 2.088(3) .
Ni13 O47 2.192(3) .
Ni14 O45 2.046(3) .
Ni14 N33 2.066(3) .
Ni14 O42 2.072(3) .
Ni14 N29 2.077(4) .
Ni14 O43 2.080(3) .
Ni14 O46 2.153(3) .
Ni15 O45 2.029(3) .
Ni15 N45 2.045(3) .
Ni15 O42 2.067(3) .
Ni15 N25 2.081(3) .
Ni15 O44 2.088(3) .
Ni15 O49 2.184(3) .
Ni16 O45 2.019(3) .
Ni16 O44 2.020(3) .
Ni16 O43 2.055(3) .
Ni16 O48 2.086(3) .
Ni16 O53 2.102(3) .
Ni16 O51 2.103(3) .
S1 O12 1.471(3) .
S1 O9 1.477(3) .
S1 O11 1.483(3) .
S1 O10 1.491(3) .
S2 O23 1.468(3) .
S2 O24 1.483(3) .
S2 O21 1.487(3) .
S2 O22 1.491(3) .
S3 O67 1.425(5) .
S3 O64 1.431(7) .
S3 O65 1.435(5) .
S3 O68 1.437(7) .
S3 O70 1.488(4) .
S3 O69 1.553(5) .
S3 O66 1.633(7) .
S4 O27 1.457(3) .
S4 O28 1.472(3) .
S4 O26 1.482(3) .
S4 O25 1.485(3) .
S5 O52 1.475(3) .
S5 O50 1.479(3) .
S5 O49 1.481(3) .
S5 O51 1.492(3) .
S6 O63 1.36(2) .
S6 O59 1.381(19) .
S6 O60 1.467(3) .
S6 O62 1.471(3) .
S6 O57 1.491(3) .
S6 O58 1.505(4) .
S6 O61 1.59(2) .
S7 O39 1.460(4) .
S7 O41 1.479(5) .
S7 O40 1.485(4) .
S7 O38 1.589(5) .
S7 O37 2.01(2) .
S8 O56 1.468(3) .
S8 O54 1.476(3) .
S8 O55 1.476(3) .
S8 O53 1.499(3) .
O37 O158 1.531(19) .
O37 O38 1.56(2) .
O58 O63 1.47(2) .
O58 O59 1.51(2) .
O59 O60 1.24(2) .
O60 O61 1.46(2) .
O61 O62 1.43(2) .
O62 O63 1.27(2) .
O64 O65 1.176(10) .
O64 O69 1.552(9) .
O65 O66 1.515(9) .
O66 O67 1.485(9) .
O67 O68 1.264(10) .
O68 O69 1.436(9) .
O72 O161 1.79(3) 3_666
O74 C160 1.68(2) .
O76 O77 1.527(11) .
O77 O168 1.777(18) .
O79 O168 1.499(15) .
O80 O81 1.446(12) .
O86 O87 1.398(11) .
O88 C161 1.435(6) .
O95 O96 1.66(2) .
O98 O99 0.64(3) .
O103 C157 1.79(3) .
O104 C158 1.78(2) .
O105 O106 1.085(19) .
O107 C159 1.446(9) .
O109 O161 1.163(19) .
O111 O112 1.60(4) .
O118 O119 0.68(2) .
O120 O120 1.69(6) 3_566
O126 O127 1.25(3) .
O139 O140 1.16(3) .
O142 O143 0.818(18) .
O144 O145 1.58(3) .
O161 O72 1.79(3) 3_666
O165 O169 0.943(10) .
N1 C1 1.326(5) .
N1 C2 1.373(6) .
N2 C1 1.353(6) .
N2 C3 1.377(6) .
N2 C4 1.432(5) .
N3 C11 1.356(5) .
N3 C13 1.391(5) .
N3 C8 1.428(5) .
N4 C11 1.324(5) .
N4 C12 1.379(5) .
N5 C14 1.313(5) .
N5 C15 1.383(5) .
N6 C14 1.364(5) .
N6 C16 1.382(5) .
N6 C17 1.434(5) .
N7 C24 1.361(5) .
N7 C25 1.391(5) .
N7 C19 1.422(5) .
N8 C24 1.319(5) .
N8 C26 1.384(5) .
N9 C27 1.306(5) .
N9 C28 1.387(5) .
N10 C27 1.358(5) .
N10 C29 1.384(5) .
N10 C30 1.438(5) .
N11 C37 1.366(5) .
N11 C38 1.377(5) .
N11 C32 1.436(5) .
N12 C37 1.311(5) .
N12 C39 1.379(5) .
N13 C40 1.308(5) .
N13 C41 1.389(6) .
N14 C40 1.360(6) .
N14 C42 1.389(5) .
N14 C43 1.430(6) .
N15 C50 1.359(6) .
N15 C52 1.382(6) .
N15 C45 1.430(6) .
N16 C50 1.314(6) .
N16 C51 1.374(5) .
N17 C53 1.305(6) .
N17 C54 1.386(5) .
N18 C53 1.359(5) .
N18 C55 1.383(6) .
N18 C56 1.427(6) .
N19 C63 1.361(6) .
N19 C64 1.379(6) .
N19 C58 1.427(5) .
N20 C63 1.310(5) .
N20 C65 1.382(6) .
N21 C66 1.319(5) .
N21 C67 1.374(5) .
N22 C66 1.361(5) .
N22 C68 1.387(6) .
N22 C69 1.419(5) .
N23 C76 1.367(5) .
N23 C78 1.386(5) .
N23 C71 1.427(5) .
N24 C76 1.315(5) .
N24 C77 1.375(5) .
N25 C79 1.316(5) .
N25 C80 1.379(5) .
N26 C79 1.359(5) .
N26 C81 1.382(5) .
N26 C82 1.427(5) .
N27 C89 1.356(5) .
N27 C91 1.385(6) .
N27 C86 1.417(6) .
N28 C89 1.319(6) .
N28 C90 1.385(6) .
N29 C92 1.320(5) .
N29 C93 1.382(6) .
N30 C92 1.363(5) .
N30 C94 1.383(5) .
N30 C95 1.428(5) .
N31 C102 1.361(5) .
N31 C104 1.373(6) .
N31 C99 1.434(5) .
N32 C102 1.316(6) .
N32 C103 1.375(6) .
N33 C105 1.320(5) .
N33 C106 1.384(5) .
N34 C105 1.363(5) .
N34 C107 1.386(5) .
N34 C108 1.422(5) .
N35 C115 1.358(5) .
N35 C117 1.384(5) .
N35 C110 1.426(5) .
N36 C115 1.318(5) .
N36 C116 1.379(5) .
N37 C118 1.314(5) .
N37 C119 1.383(5) .
N38 C118 1.357(5) .
N38 C120 1.383(5) .
N38 C121 1.421(5) .
N39 C128 1.361(5) .
N39 C130 1.384(5) .
N39 C123 1.430(5) .
N40 C128 1.318(5) .
N40 C129 1.383(5) .
N41 C131 1.313(5) .
N41 C132 1.385(5) .
N42 C131 1.353(5) .
N42 C133 1.386(5) .
N42 C134 1.429(5) .
N43 C141 1.360(5) .
N43 C143 1.382(5) .
N43 C136 1.432(5) .
N44 C141 1.323(5) .
N44 C142 1.381(6) .
N45 C144 1.311(5) .
N45 C145 1.379(5) .
N46 C144 1.356(5) .
N46 C146 1.377(5) .
N46 C147 1.421(5) .
N47 C154 1.364(5) .
N47 C156 1.378(6) .
N47 C149 1.426(5) .
N48 C154 1.312(5) .
N48 C155 1.376(6) .
C1 H1 0.9500 .
C2 C3 1.356(7) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.387(6) .
C4 C9 1.390(6) .
C5 C6 1.390(6) .
C5 H5 0.9500 .
C6 C7 1.393(6) .
C6 C10 1.505(6) .
C7 C8 1.384(6) .
C7 H7 0.9500 .
C8 C9 1.397(6) .
C9 H9 0.9500 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11 0.9500 .
C12 C13 1.349(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.354(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.384(6) .
C17 C22 1.395(6) .
C18 C19 1.400(5) .
C18 H18 0.9500 .
C19 C20 1.386(6) .
C20 C21 1.391(6) .
C20 H20 0.9500 .
C21 C22 1.398(6) .
C21 C23 1.509(6) .
C22 H22 0.9500 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24 0.9500 .
C25 C26 1.358(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.344(6) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.381(6) .
C30 C35 1.396(6) .
C31 C32 1.394(6) .
C31 H31 0.9500 .
C32 C33 1.397(6) .
C33 C34 1.395(6) .
C33 H33 0.9500 .
C34 C35 1.392(6) .
C34 C36 1.507(6) .
C35 H35 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37 0.9500 .
C38 C39 1.347(6) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.350(7) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C48 1.389(6) .
C43 C44 1.394(6) .
C44 C45 1.392(6) .
C44 H44 0.9500 .
C45 C46 1.387(6) .
C46 C47 1.398(6) .
C46 H46 0.9500 .
C47 C48 1.390(7) .
C47 C49 1.494(7) .
C48 H48 0.9500 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50 0.9500 .
C51 C52 1.362(6) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C55 1.349(7) .
C56 C57 1.384(6) .
C56 C61 1.394(6) .
C57 C58 1.386(6) .
C57 H57 0.9500 .
C58 C59 1.395(6) .
C59 C60 1.396(7) .
C59 H59 0.9500 .
C60 C61 1.382(7) .
C60 C62 1.514(6) .
C61 H61 0.9500 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63 0.9500 .
C64 C65 1.350(6) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 C68 1.352(6) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C74 1.379(6) .
C69 C70 1.394(6) .
C70 C71 1.389(6) .
C70 H70 0.9500 .
C71 C72 1.393(6) .
C72 C73 1.395(6) .
C72 H72 0.9500 .
C73 C74 1.383(7) .
C73 C75 1.510(6) .
C74 H74 0.9500 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76 0.9500 .
C77 C78 1.348(6) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 H79 0.9500 .
C80 C81 1.347(6) .
C80 H80 0.9500 .
C81 H81 0.9500 .
C82 C87 1.389(6) .
C82 C83 1.393(6) .
C83 C84 1.411(6) .
C83 H83 0.9500 .
C84 C85 1.377(6) .
C84 C88 1.502(6) .
C85 C86 1.390(6) .
C85 H85 0.9500 .
C86 C87 1.396(6) .
C87 H87 0.9500 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89 0.9500 .
C90 C91 1.342(7) .
C90 H90 0.9500 .
C91 H91 0.9500 .
C92 H92 0.9500 .
C93 C94 1.354(7) .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 C96 1.383(6) .
C95 C100 1.394(6) .
C96 C97 1.392(6) .
C96 H96 0.9500 .
C97 C98 1.389(6) .
C97 C101 1.510(6) .
C98 C99 1.392(6) .
C98 H98 0.9500 .
C99 C100 1.394(6) .
C100 H100 0.9500 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C101 H10F 0.9800 .
C102 H102 0.9500 .
C103 C104 1.340(8) .
C103 H103 0.9500 .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 C107 1.352(6) .
C106 H106 0.9500 .
C107 H107 0.9500 .
C108 C109 1.384(6) .
C108 C113 1.397(6) .
C109 C110 1.391(6) .
C109 H109 0.9500 .
C110 C111 1.394(6) .
C111 C112 1.393(6) .
C111 H111 0.9500 .
C112 C113 1.387(6) .
C112 C114 1.508(6) .
C113 H113 0.9500 .
C114 H11A 0.9800 .
C114 H11B 0.9800 .
C114 H11C 0.9800 .
C115 H115 0.9500 .
C116 C117 1.355(6) .
C116 H116 0.9500 .
C117 H117 0.9500 .
C118 H118 0.9500 .
C119 C120 1.352(6) .
C119 H119 0.9500 .
C120 H120 0.9500 .
C121 C122 1.386(6) .
C121 C126 1.396(6) .
C122 C123 1.385(6) .
C122 H122 0.9500 .
C123 C124 1.389(6) .
C124 C125 1.390(6) .
C124 H124 0.9500 .
C125 C126 1.393(6) .
C125 C127 1.510(6) .
C126 H126 0.9500 .
C127 H12A 0.9800 .
C127 H12B 0.9800 .
C127 H12C 0.9800 .
C128 H128 0.9500 .
C129 C130 1.349(6) .
C129 H129 0.9500 .
C130 H130 0.9500 .
C131 H131 0.9500 .
C132 C133 1.354(6) .
C132 H132 0.9500 .
C133 H133 0.9500 .
C134 C135 1.388(6) .
C134 C139 1.392(6) .
C135 C136 1.393(6) .
C135 H135 0.9500 .
C136 C137 1.386(6) .
C137 C138 1.395(6) .
C137 H137 0.9500 .
C138 C139 1.393(6) .
C138 C140 1.512(6) .
C139 H139 0.9500 .
C140 H14A 0.9800 .
C140 H14B 0.9800 .
C140 H14C 0.9800 .
C141 H141 0.9500 .
C142 C143 1.362(6) .
C142 H142 0.9500 .
C143 H143 0.9500 .
C144 H144 0.9500 .
C145 C146 1.358(6) .
C145 H145 0.9500 .
C146 H146 0.9500 .
C147 C148 1.387(6) .
C147 C152 1.395(6) .
C148 C149 1.402(6) .
C148 H148 0.9500 .
C149 C150 1.384(6) .
C150 C151 1.383(6) .
C150 H150 0.9500 .
C151 C152 1.386(6) .
C151 C153 1.518(6) .
C152 H152 0.9500 .
C153 H15A 0.9800 .
C153 H15B 0.9800 .
C153 H15C 0.9800 .
C154 H154 0.9500 .
C155 C156 1.352(7) .
C155 H155 0.9500 .
C156 H156 0.9500 .
C157 C158 1.78(4) .
