#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/64/4106438.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_4106438
loop_
_publ_author_name
'Edwin C. Constable'
'Guoqi Zhang'
'Daniel Häussinger'
'Catherine E. Housecroft'
'Jennifer A. Zampese'
_publ_section_title
;
 Metallohosts with a Heart of Carbon
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10776
_journal_page_last               10779
_journal_paper_doi               10.1021/ja204888w
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'C60 H51 N3 Ni3 O6 S3, C60, C4 H10 O, 0.5(C6 H4 Cl2)'
_chemical_formula_sum            'C127 H63 Cl N3 Ni3 O7 S3'
_chemical_formula_weight         2050.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.033(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.302(6)
_cell_length_b                   13.8507(10)
_cell_length_c                   27.326(3)
_cell_measurement_reflns_used    36315
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.21
_cell_measurement_theta_min      3.47
_cell_volume                     17353(3)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.1355
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            106200
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       plate
_exptl_crystal_F_000             8408
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         18018
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+57.6923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                14202
_reflns_number_total             18018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204888w_si_001_6.cif
_cod_data_source_block           gq264
_cod_original_cell_volume        17352(3)
_cod_original_sg_symbol_Hall     -C2yc
_cod_database_code               4106438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.121997(11) 0.91389(3) 0.124593(16) 0.02515(12) Uani 1 1 d .
Ni2 Ni 0.188758(11) 0.85577(3) 0.206954(15) 0.02298(11) Uani 1 1 d .
Ni3 Ni 0.184812(11) 0.82839(3) 0.075367(15) 0.02369(12) Uani 1 1 d .
S1 S 0.15302(2) 0.94924(7) 0.07413(3) 0.02688(19) Uani 1 1 d .
S2 S 0.15562(2) 0.96532(6) 0.18549(3) 0.02588(19) Uani 1 1 d .
S3 S 0.20777(2) 0.90017(7) 0.14044(3) 0.02599(19) Uani 1 1 d .
N1 N 0.09470(8) 0.8798(2) 0.06945(11) 0.0297(7) Uani 1 1 d .
N2 N 0.17266(7) 0.8356(2) 0.26553(11) 0.0262(6) Uani 1 1 d .
N3 N 0.21672(7) 0.7449(2) 0.07613(10) 0.0278(7) Uani 1 1 d .
O1 O 0.09643(6) 0.8944(2) 0.16956(10) 0.0317(6) Uani 1 1 d .
O2 O 0.07144(7) 0.8605(3) 0.24714(11) 0.0446(8) Uani 1 1 d .
O3 O 0.21908(6) 0.77089(19) 0.22419(9) 0.0280(6) Uani 1 1 d .
O4 O 0.26154(6) 0.6452(2) 0.22765(9) 0.0304(6) Uani 1 1 d .
O5 O 0.16425(6) 0.77393(19) 0.01851(9) 0.0281(6) Uani 1 1 d .
O6 O 0.12724(7) 0.7192(2) -0.05775(10) 0.0374(7) Uani 1 1 d .
C1 C 0.12796(9) 0.9438(3) 0.01655(14) 0.0334(9) Uani 1 1 d .
H1A H 0.1187 1.0077 0.0094 0.040 Uiso 1 1 calc R
H1B H 0.1388 0.9269 -0.0110 0.040 Uiso 1 1 calc R
C2 C 0.10505(9) 0.8695(3) 0.02098(13) 0.0334(9) Uani 1 1 d .
H2A H 0.0885 0.8782 -0.0059 0.040 Uiso 1 1 calc R
H2B H 0.1132 0.8041 0.0180 0.040 Uiso 1 1 calc R
C3 C 0.06777(9) 0.8595(3) 0.07049(14) 0.0323(8) Uani 1 1 d .
H3A H 0.0560 0.8491 0.0396 0.039 Uiso 1 1 calc R
C4 C 0.05369(9) 0.8509(3) 0.11366(15) 0.0325(8) Uani 1 1 d .
C5 C 0.06941(9) 0.8667(3) 0.16093(14) 0.0312(8) Uani 1 1 d .
C6 C 0.05461(10) 0.8476(3) 0.20218(16) 0.0379(9) Uani 1 1 d .
C7 C 0.02651(11) 0.8155(4) 0.19554(18) 0.0484(12) Uani 1 1 d .
H7A H 0.0171 0.8023 0.2236 0.058 Uiso 1 1 calc R
C8 C 0.01125(11) 0.8017(4) 0.14794(18) 0.0480(11) Uani 1 1 d .
H8A H -0.0084 0.7799 0.1438 0.058 Uiso 1 1 calc R
C9 C 0.02474(10) 0.8197(3) 0.10783(17) 0.0410(10) Uani 1 1 d .
H9A H 0.0144 0.8109 0.0756 0.049 Uiso 1 1 calc R
C10 C 0.05946(11) 0.8284(4) 0.28969(16) 0.0513(13) Uani 1 1 d .
H10A H 0.0513 0.7626 0.2842 0.062 Uiso 1 1 calc R
H10B H 0.0437 0.8723 0.2967 0.062 Uiso 1 1 calc R
C11 C 0.08382(11) 0.8283(4) 0.33194(16) 0.0442(11) Uani 1 1 d .
C12 C 0.09777(12) 0.7439(4) 0.34683(15) 0.0459(12) Uani 1 1 d .
H12A H 0.0908 0.6850 0.3318 0.055 Uiso 1 1 calc R
C13 C 0.12206(11) 0.7419(3) 0.38362(15) 0.0423(11) Uani 1 1 d .
C14 C 0.13766(14) 0.6560(4) 0.39832(17) 0.0532(13) Uani 1 1 d .
H14A H 0.1312 0.5962 0.3837 0.064 Uiso 1 1 calc R
C15 C 0.16176(15) 0.6583(4) 0.43303(19) 0.0614(16) Uani 1 1 d .
H15A H 0.1719 0.6002 0.4427 0.074 Uiso 1 1 calc R
C16 C 0.17174(13) 0.7460(5) 0.45460(18) 0.0563(14) Uani 1 1 d .
H16A H 0.1888 0.7469 0.4784 0.068 Uiso 1 1 calc R
C17 C 0.15740(12) 0.8296(4) 0.44198(16) 0.0496(12) Uani 1 1 d .
H17A H 0.1642 0.8882 0.4576 0.060 Uiso 1 1 calc R
C18 C 0.13243(11) 0.8306(4) 0.40590(15) 0.0431(11) Uani 1 1 d .
C19 C 0.11763(12) 0.9165(4) 0.39067(16) 0.0465(12) Uani 1 1 d .
H19A H 0.1242 0.9760 0.4056 0.056 Uiso 1 1 calc R
C20 C 0.09392(12) 0.9154(4) 0.35453(17) 0.0460(11) Uani 1 1 d .
H20A H 0.0842 0.9741 0.3447 0.055 Uiso 1 1 calc R
C21 C 0.13989(9) 0.9701(3) 0.24276(13) 0.0295(8) Uani 1 1 d .
H21A H 0.1500 1.0198 0.2649 0.035 Uiso 1 1 calc R
H21B H 0.1190 0.9875 0.2357 0.035 Uiso 1 1 calc R
C22 C 0.14321(9) 0.8726(3) 0.26730(14) 0.0296(8) Uani 1 1 d .
H22A H 0.1397 0.8781 0.3021 0.036 Uiso 1 1 calc R
H22B H 0.1287 0.8272 0.2501 0.036 Uiso 1 1 calc R
C23 C 0.18557(9) 0.7910(3) 0.30434(13) 0.0282(8) Uani 1 1 d .
H23A H 0.1764 0.7942 0.3333 0.034 Uiso 1 1 calc R
C24 C 0.21182(9) 0.7384(3) 0.30798(12) 0.0279(8) Uani 1 1 d .
C25 C 0.22652(8) 0.7268(3) 0.26623(12) 0.0248(7) Uani 1 1 d .
C26 C 0.24986(9) 0.6601(3) 0.27057(13) 0.0283(8) Uani 1 1 d .
C27 C 0.25961(10) 0.6147(3) 0.31442(14) 0.0350(9) Uani 1 1 d .
H27A H 0.2759 0.5725 0.3166 0.042 Uiso 1 1 calc R
C28 C 0.24540(11) 0.6307(3) 0.35634(14) 0.0391(10) Uani 1 1 d .
H28A H 0.2522 0.5995 0.3868 0.047 Uiso 1 1 calc R
C29 C 0.22215(10) 0.6904(3) 0.35280(14) 0.0376(10) Uani 1 1 d .
H29A H 0.2125 0.7004 0.3809 0.045 Uiso 1 1 calc R
C30 C 0.27972(9) 0.5612(3) 0.22667(14) 0.0318(8) Uani 1 1 d .
H30A H 0.2697 0.5035 0.2375 0.038 Uiso 1 1 calc R
H30B H 0.2983 0.5701 0.2489 0.038 Uiso 1 1 calc R
C31 C 0.28528(9) 0.5496(3) 0.17408(13) 0.0300(8) Uani 1 1 d .
C32 C 0.27126(9) 0.4800(3) 0.14440(14) 0.0305(8) Uani 1 1 d .
H32A H 0.2589 0.4354 0.1579 0.037 Uiso 1 1 calc R
C33 C 0.27469(9) 0.4729(3) 0.09347(14) 0.0310(8) Uani 1 1 d .
C34 C 0.25974(10) 0.4034(3) 0.06124(16) 0.0390(10) Uani 1 1 d .
H34A H 0.2473 0.3577 0.0738 0.047 Uiso 1 1 calc R
C35 C 0.26295(11) 0.4011(4) 0.01240(16) 0.0439(11) Uani 1 1 d .
H35A H 0.2528 0.3540 -0.0087 0.053 Uiso 1 1 calc R
C36 C 0.28105(11) 0.4679(4) -0.00666(15) 0.0424(10) Uani 1 1 d .
H36A H 0.2830 0.4662 -0.0408 0.051 Uiso 1 1 calc R
C37 C 0.29589(10) 0.5352(3) 0.02309(15) 0.0365(9) Uani 1 1 d .
H37A H 0.3082 0.5799 0.0096 0.044 Uiso 1 1 calc R
C38 C 0.29324(9) 0.5395(3) 0.07423(14) 0.0314(8) Uani 1 1 d .
C39 C 0.30861(10) 0.6089(3) 0.10629(15) 0.0348(9) Uani 1 1 d .
H39A H 0.3218 0.6522 0.0939 0.042 Uiso 1 1 calc R
C40 C 0.30459(9) 0.6136(3) 0.15488(15) 0.0341(9) Uani 1 1 d .
H40A H 0.3149 0.6604 0.1759 0.041 Uiso 1 1 calc R
C41 C 0.24296(8) 0.8426(3) 0.14196(13) 0.0308(8) Uani 1 1 d .
H41A H 0.2552 0.8802 0.1219 0.037 Uiso 1 1 calc R
H41B H 0.2530 0.8400 0.1764 0.037 Uiso 1 1 calc R
C42 C 0.23857(9) 0.7421(3) 0.12158(13) 0.0331(9) Uani 1 1 d .
H42A H 0.2573 0.7162 0.1136 0.040 Uiso 1 1 calc R
H42B H 0.2316 0.6993 0.1465 0.040 Uiso 1 1 calc R
C43 C 0.22177(9) 0.6895(3) 0.04014(13) 0.0289(8) Uani 1 1 d .
H43A H 0.2401 0.6575 0.0435 0.035 Uiso 1 1 calc R
C44 C 0.20208(9) 0.6724(3) -0.00444(13) 0.0278(8) Uani 1 1 d .
C45 C 0.17391(8) 0.7119(3) -0.01135(12) 0.0251(7) Uani 1 1 d .
C46 C 0.15473(9) 0.6818(3) -0.05402(13) 0.0300(8) Uani 1 1 d .
C47 C 0.16425(10) 0.6198(3) -0.08819(14) 0.0359(9) Uani 1 1 d .
H47A H 0.1512 0.6017 -0.1167 0.043 Uiso 1 1 calc R
C48 C 0.19253(10) 0.5838(3) -0.08142(15) 0.0394(10) Uani 1 1 d .
H48A H 0.1989 0.5422 -0.1054 0.047 Uiso 1 1 calc R
C49 C 0.21126(10) 0.6086(3) -0.03987(15) 0.0382(9) Uani 1 1 d .
H49A H 0.2305 0.5828 -0.0348 0.046 Uiso 1 1 calc R
C50 C 0.10649(11) 0.6838(4) -0.09734(17) 0.0486(12) Uani 1 1 d .
H50A H 0.1060 0.6124 -0.0967 0.058 Uiso 1 1 calc R
H50B H 0.1119 0.7047 -0.1295 0.058 Uiso 1 1 calc R
C51 C 0.07749(11) 0.7237(4) -0.09067(16) 0.0438(11) Uani 1 1 d .
C52 C 0.06256(12) 0.6831(4) -0.05404(18) 0.0524(12) Uani 1 1 d .
H52A H 0.0711 0.6308 -0.0347 0.063 Uiso 1 1 calc R
C53 C 0.03629(13) 0.7174(5) -0.0461(2) 0.0583(14) Uani 1 1 d .
H53A H 0.0267 0.6894 -0.0211 0.070 Uiso 1 1 calc R
C54 C 0.02312(12) 0.7940(4) -0.0745(2) 0.0523(12) Uani 1 1 d .
C55 C -0.00449(13) 0.8327(5) -0.0675(3) 0.0651(16) Uani 1 1 d .
H55A H -0.0143 0.8079 -0.0419 0.078 Uiso 1 1 calc R
C56 C -0.01699(15) 0.9041(5) -0.0967(3) 0.0733(18) Uani 1 1 d .
H56A H -0.0355 0.9285 -0.0913 0.088 Uiso 1 1 calc R
C57 C -0.00329(15) 0.9428(5) -0.1346(3) 0.0759(19) Uani 1 1 d .
H57A H -0.0127 0.9918 -0.1553 0.091 Uiso 1 1 calc R
C58 C 0.02363(15) 0.9100(4) -0.1419(2) 0.0644(15) Uani 1 1 d .
H58A H 0.0332 0.9378 -0.1670 0.077 Uiso 1 1 calc R
C59 C 0.03716(12) 0.8351(4) -0.11224(19) 0.0500(12) Uani 1 1 d .
C60 C 0.06504(12) 0.7971(4) -0.11890(18) 0.0498(12) Uani 1 1 d .
H60A H 0.0751 0.8239 -0.1437 0.060 Uiso 1 1 calc R
C100 C 0.1298(3) 0.1766(4) 0.1361(4) 0.106(4) Uani 1 1 d .
C101 C 0.1115(3) 0.2072(6) 0.0920(4) 0.130(4) Uani 1 1 d .
C102 C 0.0851(2) 0.2379(8) 0.0972(6) 0.139(5) Uani 1 1 d .
C103 C 0.07429(17) 0.2399(6) 0.1492(5) 0.112(4) Uani 1 1 d .
C104 C 0.09294(19) 0.2125(7) 0.1895(6) 0.122(4) Uani 1 1 d .
C105 C 0.12129(18) 0.1781(4) 0.1846(4) 0.084(2) Uani 1 1 d .
C106 C 0.14306(14) 0.2095(4) 0.2239(2) 0.0607(15) Uani 1 1 d .
C107 C 0.16996(14) 0.2347(5) 0.2118(2) 0.0657(16) Uani 1 1 d .
C108 C 0.1756(2) 0.2316(7) 0.1627(4) 0.111(4) Uani 1 1 d D
C109 C 0.1586(4) 0.2095(9) 0.1275(4) 0.152(5) Uani 1 1 d DU
C110 C 0.1572(3) 0.2684(10) 0.0781(3) 0.129(5) Uani 1 1 d U
C111 C 0.1261(3) 0.2598(6) 0.0594(3) 0.103(3) Uani 1 1 d .
C112 C 0.11330(18) 0.3427(7) 0.0341(2) 0.081(2) Uani 1 1 d .
C113 C 0.0852(2) 0.3757(11) 0.0428(3) 0.124(4) Uani 1 1 d .
C114 C 0.07031(19) 0.3318(9) 0.0706(4) 0.108(3) Uani 1 1 d .
C115 C 0.05388(13) 0.3780(6) 0.1059(3) 0.0746(19) Uani 1 1 d .
C116 C 0.05686(13) 0.3216(5) 0.1501(4) 0.082(2) Uani 1 1 d .
C117 C 0.05968(18) 0.3708(11) 0.1963(4) 0.108(4) Uani 1 1 d .
C118 C 0.0807(3) 0.3423(15) 0.2402(4) 0.163(7) Uani 1 1 d .
C119 C 0.0976(3) 0.2701(13) 0.2387(7) 0.167(8) Uani 1 1 d .
C120 C 0.1302(2) 0.2649(7) 0.2580(3) 0.096(3) Uani 1 1 d .
C121 C 0.1406(3) 0.3404(8) 0.2791(2) 0.117(4) Uani 1 1 d .
C122 C 0.1704(2) 0.3633(7) 0.2686(2) 0.085(2) Uani 1 1 d .
C123 C 0.18410(15) 0.3157(6) 0.2362(3) 0.081(2) Uani 1 1 d .
C124 C 0.19962(13) 0.3727(6) 0.2036(3) 0.0741(19) Uani 1 1 d .
C125 C 0.19678(15) 0.3346(7) 0.1565(4) 0.093(3) Uani 1 1 d .
C126 C 0.19293(19) 0.3796(14) 0.1168(4) 0.134(5) Uani 1 1 d .
C127 C 0.1715(2) 0.3468(14) 0.0742(4) 0.133(6) Uani 1 1 d .
C128 C 0.1576(3) 0.4253(11) 0.0484(3) 0.119(4) Uani 1 1 d .
C129 C 0.1303(2) 0.4221(7) 0.0297(2) 0.088(2) Uani 1 1 d .
C130 C 0.1106(3) 0.5079(8) 0.0347(3) 0.110(3) Uani 1 1 d .
C131 C 0.08299(19) 0.4853(8) 0.0456(3) 0.087(2) Uani 1 1 d .
C132 C 0.06907(15) 0.5340(7) 0.0783(4) 0.095(3) Uani 1 1 d .
C133 C 0.05332(13) 0.4774(7) 0.1109(3) 0.085(2) Uani 1 1 d .
C134 C 0.0560(2) 0.5168(9) 0.1584(5) 0.118(4) Uani 1 1 d .
C135 C 0.0591(2) 0.4694(15) 0.1969(5) 0.140(5) Uani 1 1 d .
C136 C 0.0814(3) 0.5089(17) 0.2404(5) 0.149(6) Uani 1 1 d U
C137 C 0.0940(3) 0.4281(13) 0.2656(3) 0.133(5) Uani 1 1 d .
C138 C 0.1218(3) 0.4287(7) 0.2848(2) 0.089(3) Uani 1 1 d .
C139 C 0.1400(2) 0.5050(8) 0.2809(2) 0.091(3) Uani 1 1 d .
C140 C 0.1678(2) 0.4741(13) 0.2724(3) 0.142(5) Uani 1 1 d .
C141 C 0.1826(2) 0.5163(12) 0.2449(4) 0.133(5) Uani 1 1 d .
C142 C 0.19934(14) 0.4708(6) 0.2089(3) 0.0751(19) Uani 1 1 d .
C143 C 0.19615(15) 0.5280(6) 0.1647(4) 0.084(2) Uani 1 1 d .
C144 C 0.19295(18) 0.4800(9) 0.1185(4) 0.097(3) Uani 1 1 d .
C145 C 0.1720(3) 0.5072(14) 0.0753(4) 0.151(6) Uani 1 1 d .
C146 C 0.1550(3) 0.5771(11) 0.0752(6) 0.149(6) Uani 1 1 d U
C147 C 0.1220(2) 0.5834(7) 0.0557(3) 0.095(3) Uani 1 1 d .
C148 C 0.11021(19) 0.6411(4) 0.0905(3) 0.076(2) Uani 1 1 d .
C149 C 0.08292(19) 0.6152(6) 0.1022(3) 0.088(2) Uani 1 1 d .
C150 C 0.0762(3) 0.6177(9) 0.1510(5) 0.140(5) Uani 1 1 d DU
C151 C 0.0937(5) 0.6407(11) 0.1867(7) 0.187(7) Uani 1 1 d DU
C152 C 0.0960(5) 0.5825(11) 0.2366(5) 0.148(7) Uani 1 1 d .
C153 C 0.1271(4) 0.5902(7) 0.2551(4) 0.120(4) Uani 1 1 d U
C154 C 0.1401(5) 0.6428(8) 0.2205(5) 0.159(5) Uani 1 1 d U
C155 C 0.1674(3) 0.6120(9) 0.2172(7) 0.144(6) Uani 1 1 d .
C156 C 0.1784(2) 0.6102(7) 0.1653(6) 0.125(4) Uani 1 1 d .
C157 C 0.1606(3) 0.6353(8) 0.1231(6) 0.129(5) Uani 1 1 d .
C158 C 0.1314(3) 0.6720(5) 0.1293(4) 0.115(4) Uani 1 1 d .
C159 C 0.1225(4) 0.6734(5) 0.1777(5) 0.131(5) Uani 1 1 d U
C200 C 0.01750(16) 0.4101(5) -0.0474(3) 0.0761(19) Uani 1 1 d .
H20B H -0.0020 0.3835 -0.0578 0.114 Uiso 1 1 calc R
H20C H 0.0194 0.4721 -0.0639 0.114 Uiso 1 1 calc R
H20D H 0.0204 0.4199 -0.0115 0.114 Uiso 1 1 calc R
C201 C 0.04017(14) 0.3408(5) -0.06107(19) 0.0616(15) Uani 1 1 d .
H20E H 0.0377 0.3318 -0.0974 0.074 Uiso 1 1 calc R
H20F H 0.0600 0.3668 -0.0503 0.074 Uiso 1 1 calc R
O202 O 0.03669(8) 0.2508(3) -0.03729(13) 0.0537(9) Uani 1 1 d .
C203 C 0.05614(13) 0.1789(5) -0.05005(19) 0.0576(14) Uani 1 1 d .
H20G H 0.0765 0.2005 -0.0404 0.069 Uiso 1 1 calc R
H20H H 0.0530 0.1687 -0.0863 0.069 Uiso 1 1 calc R
C204 C 0.05131(16) 0.0872(5) -0.0248(3) 0.0736(18) Uani 1 1 d .
H20I H 0.0583 0.0937 0.0106 0.110 Uiso 1 1 calc R
H20J H 0.0620 0.0352 -0.0386 0.110 Uiso 1 1 calc R
H20K H 0.0304 0.0720 -0.0295 0.110 Uiso 1 1 calc R
Cl1 Cl 0.01697(8) 0.5777(2) 0.30367(13) 0.1571(15) Uani 1 1 d .
C300 C 0.00719(15) 0.4723(5) 0.2728(2) 0.0734(19) Uani 1 1 d .
C301 C 0.01542(14) 0.3848(6) 0.2976(3) 0.0718(18) Uani 1 1 d .
H30C H 0.0261 0.3846 0.3299 0.086 Uiso 1 1 calc R
C302 C 0.00735(15) 0.3007(5) 0.2734(2) 0.0724(17) Uani 1 1 d .
H30D H 0.0121 0.2408 0.2896 0.087 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'
Ni Ni 0.3393 1.1124 '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'
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
O1 Ni1 N1 94.30(13) .
O1 Ni1 S1 175.06(10) .
N1 Ni1 S1 88.75(10) .
O1 Ni1 S2 89.75(9) .
N1 Ni1 S2 174.63(11) .
S1 Ni1 S2 86.98(4) .
O3 Ni2 N2 93.81(12) .
O3 Ni2 S2 175.16(9) .
N2 Ni2 S2 89.10(10) .
O3 Ni2 S3 90.63(8) .
N2 Ni2 S3 172.38(10) .
S2 Ni2 S3 86.07(4) .
O5 Ni3 N3 94.00(13) .
O5 Ni3 S3 176.67(9) .
N3 Ni3 S3 88.77(10) .
O5 Ni3 S1 91.83(9) .
N3 Ni3 S1 169.34(11) .
S3 Ni3 S1 85.15(4) .
C1 S1 Ni1 98.09(14) .
C1 S1 Ni3 108.79(14) .
Ni1 S1 Ni3 108.30(4) .
C21 S2 Ni2 98.38(13) .
C21 S2 Ni1 109.40(14) .
Ni2 S2 Ni1 111.72(4) .
C41 S3 Ni3 98.77(13) .
C41 S3 Ni2 108.59(12) .
Ni3 S3 Ni2 109.78(4) .
C3 N1 C2 115.9(3) .
C3 N1 Ni1 125.6(3) .
C2 N1 Ni1 118.4(3) .
C23 N2 C22 117.7(3) .
C23 N2 Ni2 125.0(3) .
C22 N2 Ni2 117.3(2) .
C43 N3 C42 116.4(3) .
C43 N3 Ni3 125.7(3) .
C42 N3 Ni3 117.9(2) .
C5 O1 Ni1 128.0(2) .
C6 O2 C10 116.9(4) .
C25 O3 Ni2 128.5(2) .
C26 O4 C30 116.0(3) .
C45 O5 Ni3 127.4(2) .
C46 O6 C50 116.6(3) .
C2 C1 S1 109.4(3) .
C2 C1 H1A 109.8 .
S1 C1 H1A 109.8 .
C2 C1 H1B 109.8 .
S1 C1 H1B 109.8 .
H1A C1 H1B 108.2 .
N1 C2 C1 109.2(3) .
N1 C2 H2A 109.8 .
C1 C2 H2A 109.8 .
N1 C2 H2B 109.8 .
C1 C2 H2B 109.8 .
H2A C2 H2B 108.3 .
N1 C3 C4 126.4(4) .
N1 C3 H3A 116.8 .
C4 C3 H3A 116.8 .
C9 C4 C5 121.2(4) .
C9 C4 C3 118.2(4) .
C5 C4 C3 120.4(4) .
O1 C5 C4 125.0(4) .
O1 C5 C6 118.0(4) .
C4 C5 C6 116.9(4) .
C7 C6 O2 125.0(4) .
C7 C6 C5 120.8(4) .
O2 C6 C5 114.1(4) .
C6 C7 C8 121.0(4) .
C6 C7 H7A 119.5 .
C8 C7 H7A 119.5 .
C9 C8 C7 119.6(4) .
C9 C8 H8A 120.2 .
C7 C8 H8A 120.2 .
C8 C9 C4 120.5(4) .
C8 C9 H9A 119.8 .
C4 C9 H9A 119.8 .
O2 C10 C11 107.0(4) .
O2 C10 H10A 110.3 .
C11 C10 H10A 110.3 .
O2 C10 H10B 110.3 .
C11 C10 H10B 110.3 .
H10A C10 H10B 108.6 .
C12 C11 C20 119.2(5) .
C12 C11 C10 120.1(5) .
C20 C11 C10 120.5(5) .
C11 C12 C13 121.9(4) .
C11 C12 H12A 119.1 .
C13 C12 H12A 119.1 .
C12 C13 C14 123.1(5) .
C12 C13 C18 118.6(5) .
C14 C13 C18 118.3(5) .
C15 C14 C13 120.9(5) .
C15 C14 H14A 119.6 .
C13 C14 H14A 119.6 .
C14 C15 C16 120.3(6) .
C14 C15 H15A 119.8 .
C16 C15 H15A 119.8 .
C17 C16 C15 120.8(6) .
C17 C16 H16A 119.6 .
C15 C16 H16A 119.6 .
C16 C17 C18 120.7(5) .
C16 C17 H17A 119.6 .
C18 C17 H17A 119.6 .
C19 C18 C17 122.2(5) .
C19 C18 C13 118.8(5) .
C17 C18 C13 118.9(5) .
C20 C19 C18 120.8(5) .
C20 C19 H19A 119.6 .
C18 C19 H19A 119.6 .
C19 C20 C11 120.7(5) .
C19 C20 H20A 119.7 .
C11 C20 H20A 119.7 .
C22 C21 S2 108.8(3) .
C22 C21 H21A 109.9 .
S2 C21 H21A 109.9 .
C22 C21 H21B 109.9 .
S2 C21 H21B 109.9 .
H21A C21 H21B 108.3 .
N2 C22 C21 109.7(3) .
N2 C22 H22A 109.7 .
C21 C22 H22A 109.7 .
N2 C22 H22B 109.7 .
C21 C22 H22B 109.7 .
H22A C22 H22B 108.2 .
N2 C23 C24 126.7(3) .
N2 C23 H23A 116.6 .
C24 C23 H23A 116.6 .
C23 C24 C29 119.2(3) .
C23 C24 C25 120.6(3) .
C29 C24 C25 120.0(4) .
O3 C25 C26 119.0(3) .
O3 C25 C24 123.9(3) .
C26 C25 C24 117.0(3) .
C27 C26 O4 123.8(4) .
C27 C26 C25 121.8(3) .
O4 C26 C25 114.5(3) .
C26 C27 C28 120.1(4) .
C26 C27 H27A 119.9 .
C28 C27 H27A 119.9 .
C29 C28 C27 119.6(4) .
C29 C28 H28A 120.2 .
C27 C28 H28A 120.2 .
C28 C29 C24 121.3(4) .
C28 C29 H29A 119.4 .
C24 C29 H29A 119.4 .
O4 C30 C31 106.5(3) .
O4 C30 H30A 110.4 .
C31 C30 H30A 110.4 .
O4 C30 H30B 110.4 .
C31 C30 H30B 110.4 .
H30A C30 H30B 108.6 .
C32 C31 C40 119.8(4) .
C32 C31 C30 120.9(4) .
C40 C31 C30 119.3(4) .
C31 C32 C33 121.4(4) .
C31 C32 H32A 119.3 .
C33 C32 H32A 119.3 .
C38 C33 C34 118.8(4) .
C38 C33 C32 118.3(4) .
C34 C33 C32 122.8(4) .
C35 C34 C33 120.8(4) .
C35 C34 H34A 119.6 .
C33 C34 H34A 119.6 .
C34 C35 C36 120.2(4) .
C34 C35 H35A 119.9 .
C36 C35 H35A 119.9 .
C37 C36 C35 120.7(4) .
C37 C36 H36A 119.6 .
C35 C36 H36A 119.6 .
C36 C37 C38 120.7(4) .
C36 C37 H37A 119.6 .
C38 C37 H37A 119.6 .
C33 C38 C37 118.7(4) .
C33 C38 C39 119.4(3) .
C37 C38 C39 122.0(4) .
C40 C39 C38 120.4(4) .
C40 C39 H39A 119.8 .
C38 C39 H39A 119.8 .
C39 C40 C31 120.7(4) .
C39 C40 H40A 119.7 .
C31 C40 H40A 119.7 .
C42 C41 S3 109.0(3) .
C42 C41 H41A 109.9 .
S3 C41 H41A 109.9 .
C42 C41 H41B 109.9 .
S3 C41 H41B 109.9 .
H41A C41 H41B 108.3 .
N3 C42 C41 109.0(3) .
N3 C42 H42A 109.9 .
C41 C42 H42A 109.9 .
N3 C42 H42B 109.9 .
C41 C42 H42B 109.9 .
H42A C42 H42B 108.3 .
N3 C43 C44 125.6(4) .
N3 C43 H43A 117.2 .
C44 C43 H43A 117.2 .
C45 C44 C49 120.8(4) .
C45 C44 C43 121.2(3) .
C49 C44 C43 117.8(4) .
O5 C45 C44 124.5(3) .
O5 C45 C46 118.3(3) .
C44 C45 C46 117.2(3) .
O6 C46 C47 124.5(4) .
O6 C46 C45 114.7(3) .
C47 C46 C45 120.8(4) .
C46 C47 C48 121.1(4) .
C46 C47 H47A 119.5 .
C48 C47 H47A 119.5 .
C49 C48 C47 119.7(4) .
C49 C48 H48A 120.2 .
C47 C48 H48A 120.2 .
C48 C49 C44 120.3(4) .
C48 C49 H49A 119.8 .
C44 C49 H49A 119.8 .
O6 C50 C51 107.6(4) .
O6 C50 H50A 110.2 .
C51 C50 H50A 110.2 .
O6 C50 H50B 110.2 .
C51 C50 H50B 110.2 .
H50A C50 H50B 108.5 .
C60 C51 C52 119.4(5) .
C60 C51 C50 121.9(5) .
C52 C51 C50 118.6(5) .
C53 C52 C51 121.0(5) .
C53 C52 H52A 119.5 .
C51 C52 H52A 119.5 .
C52 C53 C54 120.6(5) .
C52 C53 H53A 119.7 .
C54 C53 H53A 119.7 .
C53 C54 C59 120.0(5) .
C53 C54 C55 122.7(6) .
C59 C54 C55 117.3(6) .
C56 C55 C54 121.1(7) .
C56 C55 H55A 119.5 .
C54 C55 H55A 119.5 .
C55 C56 C57 121.2(6) .
C55 C56 H56A 119.4 .
C57 C56 H56A 119.4 .
C58 C57 C56 119.9(6) .
C58 C57 H57A 120.0 .
C56 C57 H57A 120.0 .
C57 C58 C59 120.2(6) .
C57 C58 H58A 119.9 .
C59 C58 H58A 119.9 .
C58 C59 C54 120.2(5) .
C58 C59 C60 122.4(6) .
C54 C59 C60 117.4(5) .
C51 C60 C59 121.6(5) .
C51 C60 H60A 119.2 .
C59 C60 H60A 119.2 .
C105 C100 C101 124.4(11) .
C105 C100 C109 121.3(8) .
C101 C100 C109 102.5(11) .
C102 C101 C111 115.9(12) .
C102 C101 C100 116.8(13) .
C111 C101 C100 114.2(12) .
C101 C102 C103 121.2(12) .
C101 C102 C114 123.8(13) .
C103 C102 C114 103.2(8) .
C104 C103 C116 121.1(12) .
C104 C103 C102 119.0(10) .
C116 C103 C102 106.8(9) .
C103 C104 C105 120.5(13) .
C103 C104 C119 123.8(11) .
C105 C104 C119 103.7(9) .
C104 C105 C106 112.9(9) .
C104 C105 C100 118.1(9) .
C106 C105 C100 116.1(8) .
C107 C106 C120 120.3(7) .
C107 C106 C105 117.5(7) .
C120 C106 C105 110.1(7) .
C106 C107 C108 121.2(8) .
C106 C107 C123 117.5(7) .
C108 C107 C123 109.7(8) .
C109 C108 C107 125.9(12) .
C109 C108 C125 116.4(11) .
C107 C108 C125 104.5(9) .
C108 C109 C100 117.7(13) .
C108 C109 C110 120.2(16) .
C100 C109 C110 111.7(12) .
C127 C110 C111 122.3(11) .
C127 C110 C109 123.4(13) .
C111 C110 C109 100.5(13) .
C101 C111 C112 121.7(11) .
C101 C111 C110 110.9(11) .
C112 C111 C110 115.2(9) .
C129 C112 C111 119.0(8) .
C129 C112 C113 107.8(10) .
C111 C112 C113 120.1(10) .
C114 C113 C112 122.5(13) .
C114 C113 C131 114.0(11) .
C112 C113 C131 113.4(10) .
C113 C114 C115 124.8(12) .
C113 C114 C102 115.7(11) .
C115 C114 C102 106.7(9) .
C133 C115 C116 117.4(8) .
C133 C115 C114 121.4(8) .
C116 C115 C114 108.8(8) .
C103 C116 C117 115.1(10) .
C103 C116 C115 114.6(9) .
C117 C116 C115 118.3(8) .
C135 C117 C116 119.3(10) .
C135 C117 C118 105.5(14) .
C116 C117 C118 123.8(12) .
C119 C118 C137 115.6(17) .
C119 C118 C117 121.3(15) .
C137 C118 C117 110.5(16) .
C118 C119 C120 127.4(18) .
C118 C119 C104 114.8(14) .
C120 C119 C104 106.5(10) .
C121 C120 C106 126.1(10) .
C121 C120 C119 114.5(12) .
C106 C120 C119 106.7(11) .
C120 C121 C122 113.3(10) .
C120 C121 C138 122.0(12) .
C122 C121 C138 114.0(10) .
C123 C122 C121 124.5(8) .
C123 C122 C140 125.7(8) .
C121 C122 C140 96.7(9) .
C122 C123 C107 118.1(7) .
C122 C123 C124 117.4(8) .
C107 C123 C124 112.2(7) .
C142 C124 C125 118.5(7) .
C142 C124 C123 117.6(8) .
C125 C124 C123 111.9(8) .
C126 C125 C124 127.3(11) .
C126 C125 C108 118.6(10) .
C124 C125 C108 101.7(7) .
C125 C126 C144 118.2(11) .
C125 C126 C127 121.9(16) .
C144 C126 C127 109.2(13) .
C110 C127 C128 119.4(11) .
C110 C127 C126 119.1(16) .
C128 C127 C126 111.3(15) .
C129 C128 C127 121.7(12) .
C129 C128 C145 125.2(14) .
C127 C128 C145 101.8(13) .
C128 C129 C112 122.3(9) .
C128 C129 C130 120.3(11) .
C112 C129 C130 105.2(9) .
C147 C130 C131 115.2(11) .
C147 C130 C129 117.9(11) .
C131 C130 C129 115.2(10) .
C132 C131 C130 124.6(10) .
C132 C131 C113 124.8(8) .
C130 C131 C113 98.2(9) .
C131 C132 C149 118.4(8) .
C131 C132 C133 117.4(9) .
C149 C132 C133 112.5(9) .
C115 C133 C134 118.6(8) .
C115 C133 C132 117.2(9) .
C134 C133 C132 111.8(10) .
C135 C134 C133 124.7(13) .
C135 C134 C150 122.4(14) .
C133 C134 C150 100.8(9) .
C134 C135 C117 121.5(14) .
C134 C135 C136 116.7(18) .
C117 C135 C136 110.4(15) .
C152 C136 C137 120.5(17) .
C152 C136 C135 122(2) .
C137 C136 C135 106.3(17) .
C138 C137 C136 120.3(14) .
C138 C137 C118 120.9(15) .
C136 C137 C118 107.3(15) .
C137 C138 C139 123.6(11) .
C137 C138 C121 119.6(11) .
C139 C138 C121 104.4(10) .
C138 C139 C140 111.5(11) .
C138 C139 C153 116.6(9) .
C140 C139 C153 119.3(11) .
C141 C140 C139 123.9(16) .
C141 C140 C122 112.0(12) .
C139 C140 C122 113.3(11) .
C140 C141 C142 126.3(14) .
C140 C141 C155 115.1(13) .
C142 C141 C155 105.6(10) .
C124 C142 C143 117.5(7) .
C124 C142 C141 120.6(9) .
C143 C142 C141 108.9(9) .
C156 C143 C144 113.7(10) .
C156 C143 C142 115.5(9) .
C144 C143 C142 118.4(8) .
C126 C144 C143 119.9(9) .
C126 C144 C145 103.4(12) .
C143 C144 C145 124.9(12) .
C146 C145 C128 111.0(16) .
C146 C145 C144 123.0(14) .
C128 C145 C144 114.1(15) .
C145 C146 C157 112.2(15) .
C145 C146 C147 129.5(17) .
C157 C146 C147 107.8(11) .
C130 C147 C148 126.6(10) .
C130 C147 C146 115.9(11) .
C148 C147 C146 104.8(11) .
C149 C148 C158 117.8(9) .
C149 C148 C147 117.2(8) .
C158 C148 C147 112.8(9) .
C148 C149 C132 118.0(8) .
C148 C149 C150 122.5(11) .
C132 C149 C150 108.0(10) .
C151 C150 C149 123.5(17) .
C151 C150 C134 115.6(15) .
C149 C150 C134 106.8(12) .
C150 C151 C159 117.8(18) .
C150 C151 C152 121(2) .
C159 C151 C152 110.4(16) .
C136 C152 C153 123.7(15) .
C136 C152 C151 122(2) .
C153 C152 C151 102.0(17) .
C154 C153 C139 124.3(14) .
C154 C153 C152 107.6(15) .
C139 C153 C152 115.2(10) .
C155 C154 C153 112.2(17) .
C155 C154 C159 118.8(16) .
C153 C154 C159 118.0(17) .
C154 C155 C156 119.3(15) .
C154 C155 C141 124.9(14) .
C156 C155 C141 103.4(9) .
C157 C156 C143 118.8(13) .
C157 C156 C155 121.6(13) .
C143 C156 C155 106.6(10) .
C156 C157 C158 116.5(14) .
C156 C157 C146 126.8(13) .
C158 C157 C146 103.4(10) .
C148 C158 C159 116.1(11) .
C148 C158 C157 111.3(11) .
C159 C158 C157 119.5(11) .
C154 C159 C158 124.0(15) .
C154 C159 C151 101.8(15) .
C158 C159 C151 122.2(12) .
C201 C200 H20B 109.5 .
C201 C200 H20C 109.5 .
H20B C200 H20C 109.5 .
C201 C200 H20D 109.5 .
H20B C200 H20D 109.5 .
H20C C200 H20D 109.5 .
O202 C201 C200 108.5(5) .
O202 C201 H20E 110.0 .
C200 C201 H20E 110.0 .
O202 C201 H20F 110.0 .
C200 C201 H20F 110.0 .
H20E C201 H20F 108.4 .
C203 O202 C201 112.7(4) .
O202 C203 C204 110.2(5) .
O202 C203 H20G 109.6 .
C204 C203 H20G 109.6 .
O202 C203 H20H 109.6 .
C204 C203 H20H 109.6 .
H20G C203 H20H 108.1 .
C203 C204 H20I 109.5 .
C203 C204 H20J 109.5 .
H20I C204 H20J 109.5 .
C203 C204 H20K 109.5 .
H20I C204 H20K 109.5 .
H20J C204 H20K 109.5 .
C300 C300 C301 121.0(4) 2
C300 C300 Cl1 121.6(3) 2
C301 C300 Cl1 117.3(6) .
C302 C301 C300 117.5(6) .
C302 C301 H30C 121.3 .
C300 C301 H30C 121.2 .
C302 C302 C301 121.4(4) 2
C302 C302 H30D 119.3 2
C301 C302 H30D 119.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.841(3) .
Ni1 N1 1.886(3) .
Ni1 S1 2.1812(10) .
Ni1 S2 2.2308(11) .
Ni2 O3 1.841(3) .
Ni2 N2 1.879(3) .
Ni2 S2 2.1792(10) .
Ni2 S3 2.2143(10) .
Ni3 O5 1.864(3) .
Ni3 N3 1.874(3) .
Ni3 S3 2.1799(10) .
Ni3 S1 2.2263(10) .
S1 C1 1.821(4) .
S2 C21 1.817(4) .
S3 C41 1.809(4) .
N1 C3 1.282(5) .
N1 C2 1.477(5) .
N2 C23 1.299(5) .
N2 C22 1.463(5) .
N3 C43 1.294(5) .
N3 C42 1.489(5) .
O1 C5 1.298(5) .
O2 C6 1.371(5) .
O2 C10 1.428(5) .
O3 C25 1.304(4) .
O4 C26 1.374(4) .
O4 C30 1.438(5) .
O5 C45 1.306(4) .
O6 C46 1.365(5) .
O6 C50 1.429(5) .
C1 C2 1.495(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.430(6) .
C3 H3A 0.9500 .
C4 C9 1.397(6) .
C4 C5 1.408(6) .
C5 C6 1.423(6) .
C6 C7 1.363(7) .
C7 C8 1.404(7) .
C7 H7A 0.9500 .
C8 C9 1.358(7) .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 C11 1.497(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.371(8) .
C11 C20 1.405(7) .
C12 C13 1.400(7) .
C12 H12A 0.9500 .
C13 C14 1.420(7) .
C13 C18 1.425(7) .
C14 C15 1.360(9) .
C14 H14A 0.9500 .
C15 C16 1.399(9) .
C15 H15A 0.9500 .
C16 C17 1.355(8) .
C16 H16A 0.9500 .
C17 C18 1.411(7) .
C17 H17A 0.9500 .
C18 C19 1.406(7) .
C19 C20 1.370(7) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.507(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.409(6) .
C23 H23A 0.9500 .
C24 C29 1.417(5) .
C24 C25 1.417(5) .
C25 C26 1.413(5) .
C26 C27 1.373(5) .
C27 C28 1.416(6) .
C27 H27A 0.9500 .
C28 C29 1.351(6) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C30 C31 1.504(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.364(6) .
C31 C40 1.411(6) .
C32 C33 1.426(5) .
C32 H32A 0.9500 .
C33 C38 1.411(6) .
C33 C34 1.418(6) .
C34 C35 1.364(6) .
C34 H34A 0.9500 .
C35 C36 1.397(7) .
C35 H35A 0.9500 .
C36 C37 1.359(7) .
C36 H36A 0.9500 .
C37 C38 1.421(5) .
C37 H37A 0.9500 .
C38 C39 1.422(6) .
C39 C40 1.368(6) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
C41 C42 1.502(6) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.435(5) .
C43 H43A 0.9500 .
C44 C45 1.403(5) .
C44 C49 1.420(5) .
C45 C46 1.426(5) .
C46 C47 1.385(6) .
C47 C48 1.389(6) .
C47 H47A 0.9500 .
C48 C49 1.372(6) .
C48 H48A 0.9500 .
C49 H49A 0.9500 .
C50 C51 1.487(7) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C60 1.355(7) .
C51 C52 1.411(7) .
C52 C53 1.351(8) .
C52 H52A 0.9500 .
C53 C54 1.401(8) .
C53 H53A 0.9500 .
C54 C59 1.415(8) .
C54 C55 1.424(8) .
C55 C56 1.349(10) .
C55 H55A 0.9500 .
C56 C57 1.395(10) .
C56 H56A 0.9500 .
C57 C58 1.367(9) .
C57 H57A 0.9500 .
C58 C59 1.407(8) .
C58 H58A 0.9500 .
C59 C60 1.429(8) .
C60 H60A 0.9500 .
C100 C105 1.434(14) .
C100 C101 1.435(13) .
C100 C109 1.459(18) .
C101 C102 1.324(15) .
C101 C111 1.396(15) .
C102 C103 1.570(17) .
C102 C114 1.596(16) .
C103 C104 1.356(14) .
C103 C116 1.393(11) .
C104 C105 1.421(13) .
C104 C119 1.55(2) .
C105 C106 1.434(10) .
C106 C107 1.377(9) .
C106 C120 1.404(11) .
C107 C108 1.402(11) .
C107 C123 1.418(11) .
C108 C109 1.195(13) .
C108 C125 1.752(15) .
C109 C110 1.570(18) .
C110 C127 1.286(18) .
C110 C111 1.463(16) .
C111 C112 1.426(13) .
C112 C129 1.366(12) .
C112 C113 1.429(13) .
C113 C114 1.253(14) .
C113 C131 1.524(16) .
C114 C115 1.456(12) .
C115 C133 1.384(12) .
C115 C116 1.430(11) .
C116 C117 1.424(14) .
C117 C135 1.366(18) .
C117 C118 1.488(17) .
C118 C119 1.27(2) .
C118 C137 1.468(18) .
C119 C120 1.529(16) .
C120 C121 1.257(13) .
C121 C122 1.483(14) .
C121 C138 1.519(14) .
C122 C123 1.335(12) .
C122 C140 1.545(17) .
C123 C124 1.453(10) .
C124 C142 1.366(11) .
C124 C125 1.380(12) .
C125 C126 1.243(15) .
C126 C144 1.392(17) .
C126 C127 1.491(14) .
C127 C128 1.401(18) .
C128 C129 1.298(14) .
C128 C145 1.460(17) .
C129 C130 1.516(13) .
C130 C147 1.271(13) .
C130 C131 1.387(13) .
C131 C132 1.354(13) .
C132 C149 1.409(13) .
C132 C133 1.455(10) .
C133 C134 1.398(14) .
C134 C135 1.231(16) .
C134 C150 1.709(18) .
C135 C136 1.562(19) .
C136 C152 1.24(2) .
C136 C137 1.40(2) .
C137 C138 1.322(14) .
C138 C139 1.365(12) .
C139 C140 1.403(14) .
C139 C153 1.460(15) .
C140 C141 1.233(15) .
C141 C142 1.477(13) .
C141 C155 1.636(19) .
C142 C143 1.434(11) .
C143 C156 1.405(14) .
C143 C144 1.416(13) .
C144 C145 1.468(16) .
C145 C146 1.248(19) .
C146 C157 1.529(19) .
C146 C147 1.553(17) .
C147 C148 1.410(12) .
C148 C149 1.392(11) .
C148 C158 1.406(12) .
C149 C150 1.412(14) .
C150 C151 1.221(15) .
C151 C159 1.46(2) .
C151 C152 1.57(2) .
C152 C153 1.46(2) .
C153 C154 1.393(17) .
C154 C155 1.349(19) .
C154 C159 1.394(18) .
C155 C156 1.573(18) .
C156 C157 1.365(15) .
C157 C158 1.478(16) .
C158 C159 1.439(17) .
C200 C201 1.508(9) .
C200 H20B 0.9800 .
C200 H20C 0.9800 .
C200 H20D 0.9800 .
C201 O202 1.425(7) .
C201 H20E 0.9900 .
C201 H20F 0.9900 .
O202 C203 1.419(6) .
C203 C204 1.477(9) .
C203 H20G 0.9900 .
C203 H20H 0.9900 .
C204 H20I 0.9800 .
C204 H20J 0.9800 .
C204 H20K 0.9800 .
Cl1 C300 1.715(7) .
C300 C300 1.330(15) 2
C300 C301 1.414(10) .
C301 C302 1.367(10) .
C301 H30C 0.9500 .
C302 C302 1.363(14) 2
C302 H30D 0.9500 .
