#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:25:09 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/99/1549931.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_1549931
loop_
_publ_author_name
'Geng, Dantong'
'Han, Xu'
'Bi, Yanfeng'
'Qin, Yucai'
'Li, Qiang'
'Huang, Liangliang'
'Zhou, Kun'
'Song, Lijuan'
'Zheng, Zhiping'
_publ_section_title
;
 Merohedral icosahedral M₄₈ (M = CoII,
 NiII) cage clusters supported by thiacalix[4]arene.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              8535
_journal_page_last               8541
_journal_paper_doi               10.1039/c8sc03193b
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C642 H612 Cl12 N72 Ni48 O126 S48'
_chemical_formula_sum            'C642 H612 Cl12 N72 Ni48 O126 S48'
_chemical_formula_weight         16134.36
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-22 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   37.799(6)
_cell_length_b                   37.799(6)
_cell_length_c                   86.192(13)
_cell_measurement_reflns_used    9436
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.1027
_cell_measurement_theta_min      2.2631
_cell_volume                     106649(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.1401
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            65176
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        20.225
_diffrn_reflns_theta_max         20.225
_diffrn_reflns_theta_min         2.256
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.754
_exptl_crystal_description       block
_exptl_crystal_F_000             24876
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1320
_refine_ls_number_reflns         22657
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0703P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12046
_reflns_number_total             22657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc03193b2.cif
_cod_data_source_block           LSHU02-Ni48
_cod_depositor_comments
'Adding full bibliography for 1549930--1549931.cif.'
_cod_original_cell_volume        106652(36)
_cod_database_code               1549931
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.909
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.63332(3) 0.75833(3) 0.58028(2) 0.0543(3) Uani 1 1 d . . . . .
Ni2 Ni 0.57410(3) 0.66506(3) 0.57025(2) 0.0564(3) Uani 1 1 d . . . . .
Ni3 Ni 0.50969(3) 0.68698(3) 0.55619(2) 0.0636(4) Uani 1 1 d . . . . .
Ni4 Ni 0.57271(3) 0.78838(3) 0.56619(2) 0.0602(3) Uani 1 1 d . . . . .
Ni5 Ni 0.45101(3) 0.40503(3) 0.65958(2) 0.0556(3) Uani 1 1 d . . . . .
Ni6 Ni 0.47853(3) 0.45316(3) 0.62350(2) 0.0562(3) Uani 1 1 d . . . . .
Ni7 Ni 0.38986(3) 0.38698(3) 0.61085(2) 0.0532(3) Uani 1 1 d . . . . .
Ni8 Ni 0.36303(3) 0.34378(3) 0.64381(2) 0.0547(3) Uani 1 1 d . . . . .
Cl1 Cl 0.41066(7) 0.42568(8) 0.63872(3) 0.0975(9) Uani 1 1 d . . . . .
Cl2 Cl 0.55000(8) 0.71893(9) 0.58143(3) 0.1139(10) Uani 1 1 d . . . . .
S1 S 0.70343(7) 0.79198(7) 0.56990(2) 0.0679(7) Uani 1 1 d . . . . .
S2 S 0.60293(8) 0.63428(7) 0.55270(2) 0.0710(7) Uani 1 1 d . . . . .
S3 S 0.49495(8) 0.67459(7) 0.52853(3) 0.0800(8) Uani 1 1 d . . . . .
S4 S 0.59880(8) 0.83497(7) 0.54432(3) 0.0795(8) Uani 1 1 d . . . . .
S5 S 0.49119(7) 0.37456(7) 0.66800(2) 0.0700(7) Uani 1 1 d . . . . .
S6 S 0.53744(7) 0.45356(7) 0.61150(2) 0.0669(7) Uani 1 1 d . . . . .
S7 S 0.38755(7) 0.34430(7) 0.58854(2) 0.0691(7) Uani 1 1 d . . . . .
S8 S 0.34061(7) 0.26974(7) 0.64474(3) 0.0722(7) Uani 1 1 d . . . . .
N1 N 0.5541(3) 0.5739(3) 0.63666(11) 0.086(3) Uani 1 1 d . . . . .
N2 N 0.5365(4) 0.5600(3) 0.65062(11) 0.152(4) Uani 1 1 d . . . . .
N3 N 0.5102(3) 0.5209(4) 0.64909(12) 0.147(4) Uani 1 1 d . U . . .
N4 N 0.5115(3) 0.5102(2) 0.63385(9) 0.073(2) Uani 1 1 d . . . . .
N5 N 0.3392(3) 0.5075(3) 0.57482(9) 0.077(2) Uani 1 1 d . . . . .
N6 N 0.3279(4) 0.5350(3) 0.57059(11) 0.115(3) Uani 1 1 d . . . . .
N7 N 0.2888(4) 0.5143(4) 0.56767(11) 0.112(3) Uani 1 1 d . . . . .
N8 N 0.2750(2) 0.4750(3) 0.57026(8) 0.071(2) Uani 1 1 d . . . . .
N9 N 0.6789(3) 0.8539(3) 0.64605(9) 0.077(2) Uani 1 1 d . . . . .
N10 N 0.7126(3) 0.8832(3) 0.65360(12) 0.105(3) Uani 1 1 d . . . . .
N11 N 0.7251(3) 0.8649(3) 0.66313(11) 0.112(3) Uani 1 1 d . . . . .
N12 N 0.6984(3) 0.8222(3) 0.66195(9) 0.081(3) Uani 1 1 d . . . . .
O1 O 0.62734(17) 0.71427(15) 0.56716(6) 0.0560(16) Uani 1 1 d . . . . .
O2 O 0.55462(15) 0.67663(15) 0.55055(6) 0.0548(15) Uani 1 1 d . . . . .
O3 O 0.53935(16) 0.74635(15) 0.54989(6) 0.0618(16) Uani 1 1 d . . . . .
O4 O 0.62306(17) 0.78456(17) 0.56243(6) 0.0541(15) Uani 1 1 d . . . . .
O5 O 0.48828(16) 0.42427(15) 0.64118(5) 0.0502(15) Uani 1 1 d . . . . .
O6 O 0.44754(15) 0.40209(15) 0.61120(6) 0.0537(15) Uani 1 1 d . . . . .
O7 O 0.37563(15) 0.33720(17) 0.62241(5) 0.0545(15) Uani 1 1 d . . . . .
O8 O 0.41564(14) 0.34941(16) 0.65081(5) 0.0489(14) Uani 1 1 d . . . . .
O9 O 0.63381(17) 0.72795(18) 0.59937(6) 0.0583(17) Uani 1 1 d . . . . .
O10 O 0.59258(17) 0.66268(17) 0.59177(6) 0.0697(17) Uani 1 1 d . . . . .
O11 O 0.68216(18) 0.74324(19) 0.65628(6) 0.0726(19) Uani 1 1 d . . . . .
O12 O 0.66363(17) 0.68312(17) 0.66827(7) 0.0710(18) Uani 1 1 d . . . . .
O13 O 0.52221(19) 0.61466(17) 0.57493(6) 0.0691(19) Uani 1 1 d . . . . .
O14 O 0.47640(17) 0.62977(18) 0.56426(7) 0.0781(19) Uani 1 1 d . . . . .
O15 O 0.4655(2) 0.48471(17) 0.60677(7) 0.0719(18) Uani 1 1 d . . . . .
O16 O 0.40227(19) 0.43740(19) 0.59965(6) 0.0724(18) Uani 1 1 d . . . . .
O17 O 0.63729(18) 0.80099(18) 0.59410(6) 0.0675(18) Uani 1 1 d . . . . .
O18 O 0.60129(17) 0.82820(16) 0.58407(6) 0.0652(17) Uani 1 1 d . . . . .
O19 O 0.62504(16) 0.95608(15) 0.61260(6) 0.0594(16) Uani 1 1 d . . . . .
O20 O 0.65329(18) 0.96768(17) 0.63651(6) 0.0670(18) Uani 1 1 d . . . . .
O21 O 0.45975(19) 0.69315(18) 0.56259(7) 0.105(2) Uani 1 1 d . . . . .
C1 C 0.6572(4) 0.7157(3) 0.55967(10) 0.066(3) Uani 1 1 d . . . . .
C2 C 0.6969(3) 0.7501(3) 0.55897(10) 0.073(3) Uani 1 1 d . . . . .
C3 C 0.7279(4) 0.7492(3) 0.55159(14) 0.132(5) Uani 1 1 d . . . . .
H3A H 0.7534 0.7728 0.5516 0.158 Uiso 1 1 calc R U . . .
C4 C 0.7240(5) 0.7162(5) 0.54419(16) 0.155(5) Uani 1 1 d D U . . .
C5 C 0.6847(4) 0.6810(4) 0.54406(13) 0.132(5) Uani 1 1 d . . . . .
H5A H 0.6808 0.6577 0.5389 0.158 Uiso 1 1 calc R U . . .
C6 C 0.6516(3) 0.6803(3) 0.55138(10) 0.074(3) Uani 1 1 d . . . . .
C7 C 0.5515(3) 0.6559(3) 0.53832(11) 0.063(3) Uani 1 1 d . . . . .
C8 C 0.5728(3) 0.6357(3) 0.53645(10) 0.074(3) Uani 1 1 d . . . . .
C9 C 0.5715(3) 0.6139(3) 0.52264(13) 0.098(3) Uani 1 1 d . . . . .
H9A H 0.5872 0.6013 0.5217 0.118 Uiso 1 1 calc R U . . .
C10 C 0.5459(5) 0.6125(3) 0.51070(11) 0.120(5) Uani 1 1 d . . . . .
C11 C 0.5235(4) 0.6321(3) 0.51256(13) 0.105(4) Uani 1 1 d . . . . .
H11A H 0.5065 0.6311 0.5046 0.126 Uiso 1 1 calc R U . . .
C12 C 0.5258(3) 0.6531(3) 0.52598(12) 0.076(3) Uani 1 1 d . . . . .
C13 C 0.5478(3) 0.7565(3) 0.53532(11) 0.068(3) Uani 1 1 d . . . . .
C14 C 0.5297(3) 0.7265(3) 0.52331(12) 0.081(3) Uani 1 1 d . . . . .
C15 C 0.5377(4) 0.7366(4) 0.50813(11) 0.109(4) Uani 1 1 d . . . . .
H15A H 0.5250 0.7164 0.5006 0.131 Uiso 1 1 calc R U . . .
C16 C 0.5641(4) 0.7761(5) 0.50366(12) 0.125(5) Uani 1 1 d . . . . .
C17 C 0.5812(3) 0.8052(3) 0.51518(13) 0.097(4) Uani 1 1 d . . . . .
H17A H 0.5979 0.8324 0.5123 0.117 Uiso 1 1 calc R U . . .
C18 C 0.5746(3) 0.7959(3) 0.53038(10) 0.074(3) Uani 1 1 d . . . . .
C19 C 0.6532(4) 0.8133(3) 0.55510(10) 0.064(3) Uani 1 1 d . . . . .
C20 C 0.6480(3) 0.8403(3) 0.54525(11) 0.073(3) Uani 1 1 d . . . . .
C21 C 0.6812(5) 0.8713(4) 0.53718(12) 0.115(4) Uani 1 1 d . . . . .
H21A H 0.6766 0.8885 0.5309 0.138 Uiso 1 1 calc R U . . .
C22 C 0.7190(4) 0.8775(4) 0.53799(14) 0.123(5) Uani 1 1 d . . . . .
C23 C 0.7253(3) 0.8514(4) 0.54772(13) 0.109(4) Uani 1 1 d . . . . .
H23A H 0.7512 0.8544 0.5484 0.131 Uiso 1 1 calc R U . . .
C24 C 0.6931(4) 0.8209(3) 0.55638(10) 0.068(3) Uani 1 1 d . . . . .
C25 C 0.5159(3) 0.4143(3) 0.64002(10) 0.056(2) Uani 1 1 d . . . . .
C26 C 0.5233(3) 0.3909(3) 0.65142(9) 0.058(2) Uani 1 1 d . . . . .
C27 C 0.5549(3) 0.3820(3) 0.65026(13) 0.088(3) Uani 1 1 d . . . . .
H27A H 0.5589 0.3675 0.6581 0.106 Uiso 1 1 calc R U . . .
C28 C 0.5802(3) 0.3946(3) 0.63758(14) 0.086(3) Uani 1 1 d . U . . .
C29 C 0.5741(3) 0.4161(3) 0.62642(11) 0.076(3) Uani 1 1 d . . . . .
H29A H 0.5917 0.4252 0.6179 0.091 Uiso 1 1 calc R U . . .
C30 C 0.5431(3) 0.4253(2) 0.62707(10) 0.056(2) Uani 1 1 d . . . . .
C31 C 0.4645(3) 0.3940(3) 0.59949(10) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.5070(3) 0.4144(3) 0.59772(9) 0.068(3) Uani 1 1 d . . . . .
C33 C 0.5256(3) 0.4060(3) 0.58566(11) 0.095(4) Uani 1 1 d . . . . .
H33A H 0.5539 0.4203 0.5848 0.114 Uiso 1 1 calc R U . . .
C34 C 0.5033(4) 0.3775(4) 0.57522(12) 0.105(4) Uani 1 1 d . . . . .
C35 C 0.4610(4) 0.3577(3) 0.57617(10) 0.098(4) Uani 1 1 d . . . . .
H35A H 0.4453 0.3384 0.5687 0.117 Uiso 1 1 calc R U . . .
C36 C 0.4418(3) 0.3663(3) 0.58809(12) 0.065(3) Uani 1 1 d . . . . .
C37 C 0.3653(3) 0.3019(3) 0.61617(12) 0.064(3) Uani 1 1 d . . . . .
C38 C 0.3715(3) 0.2996(3) 0.59987(12) 0.074(3) Uani 1 1 d . . . . .
C39 C 0.3605(4) 0.2617(4) 0.59345(13) 0.126(4) Uani 1 1 d . . . . .
H39A H 0.3624 0.2594 0.5828 0.151 Uiso 1 1 calc R U . . .
C40 C 0.3471(4) 0.2282(4) 0.60252(17) 0.132(5) Uani 1 1 d . U . . .
C41 C 0.3403(4) 0.2311(3) 0.61752(16) 0.136(5) Uani 1 1 d . . . . .
H41A H 0.3279 0.2072 0.6234 0.163 Uiso 1 1 calc R U . . .
C42 C 0.3504(3) 0.2669(3) 0.62482(11) 0.074(3) Uani 1 1 d . . . . .
C43 C 0.4187(3) 0.3187(3) 0.65572(10) 0.057(2) Uani 1 1 d . . . . .
C44 C 0.3876(3) 0.2778(4) 0.65334(10) 0.074(3) Uani 1 1 d . . . . .
C45 C 0.3901(3) 0.2446(3) 0.65802(13) 0.110(4) Uani 1 1 d . . . . .
H45A H 0.3686 0.2182 0.6563 0.132 Uiso 1 1 calc R U . . .
C46 C 0.4245(5) 0.2509(4) 0.66522(14) 0.125(4) Uani 1 1 d . U . . .
C47 C 0.4565(3) 0.2917(4) 0.66864(12) 0.113(4) Uani 1 1 d . . . . .
H47A H 0.4791 0.2960 0.6744 0.136 Uiso 1 1 calc R U . . .
C48 C 0.4536(3) 0.3245(3) 0.66336(10) 0.070(3) Uani 1 1 d . . . . .
C81 C 0.6120(3) 0.6727(3) 0.61742(9) 0.059(3) Uani 1 1 d . . . . .
C82 C 0.6376(3) 0.6972(3) 0.62934(10) 0.060(3) Uani 1 1 d . . . . .
H82A H 0.6560 0.7247 0.6277 0.072 Uiso 1 1 calc R U . . .
C83 C 0.6351(3) 0.6799(3) 0.64356(10) 0.059(2) Uani 1 1 d . . . . .
C84 C 0.6075(3) 0.6388(3) 0.64627(10) 0.072(3) Uani 1 1 d . . . . .
H84A H 0.6060 0.6269 0.6559 0.087 Uiso 1 1 calc R U . . .
C85 C 0.5828(3) 0.6167(3) 0.63440(12) 0.068(3) Uani 1 1 d . . . . .
C86 C 0.5844(3) 0.6322(3) 0.62004(10) 0.062(3) Uani 1 1 d . . . . .
H86A H 0.5672 0.6157 0.6122 0.074 Uiso 1 1 calc R U . . .
C87 C 0.6144(3) 0.6910(3) 0.60164(10) 0.058(3) Uani 1 1 d . . . . .
C88 C 0.6629(3) 0.7045(4) 0.65707(11) 0.070(3) Uani 1 1 d . . . . .
C89 C 0.5363(3) 0.5435(4) 0.62733(11) 0.075(3) Uani 1 1 d . . . . .
H89A H 0.5412 0.5457 0.6167 0.090 Uiso 1 1 calc R U . . .
C90 C 0.4510(3) 0.5666(3) 0.57708(9) 0.063(3) Uani 1 1 d . . . . .
C91 C 0.4579(3) 0.5394(3) 0.58611(10) 0.065(3) Uani 1 1 d . . . . .
H91A H 0.4845 0.5467 0.5888 0.078 Uiso 1 1 calc R U . . .
C92 C 0.4264(3) 0.5025(3) 0.59111(10) 0.063(3) Uani 1 1 d . . . . .
C93 C 0.3873(3) 0.4931(3) 0.58728(10) 0.068(3) Uani 1 1 d . . . . .
H93A H 0.3656 0.4685 0.5908 0.082 Uiso 1 1 calc R U . . .
C94 C 0.3791(3) 0.5172(3) 0.57890(12) 0.070(3) Uani 1 1 d . . . . .
C95 C 0.4091(4) 0.5538(4) 0.57384(11) 0.086(3) Uani 1 1 d . . . . .
H95A H 0.4025 0.5708 0.5682 0.103 Uiso 1 1 calc R U . . .
C96 C 0.4877(4) 0.6073(3) 0.57176(10) 0.064(3) Uani 1 1 d . . . . .
C97 C 0.4320(3) 0.4724(3) 0.59987(11) 0.064(3) Uani 1 1 d . . . . .
C98 C 0.3064(4) 0.4720(3) 0.57460(10) 0.074(3) Uani 1 1 d . . . . .
H98A H 0.3054 0.4476 0.5772 0.088 Uiso 1 1 calc R U . . .
C99 C 0.6617(3) 0.8651(3) 0.63411(10) 0.064(3) Uani 1 1 d . . . . .
C100 C 0.6506(2) 0.8409(3) 0.62125(11) 0.061(3) Uani 1 1 d . . . . .
H10A H 0.6537 0.8180 0.6209 0.074 Uiso 1 1 calc R U . . .
C101 C 0.6346(2) 0.8508(3) 0.60875(9) 0.055(2) Uani 1 1 d . . . . .
C102 C 0.6295(2) 0.8853(3) 0.60975(10) 0.058(2) Uani 1 1 d . . . . .
H10B H 0.6173 0.8916 0.6017 0.070 Uiso 1 1 calc R U . . .
C103 C 0.6428(2) 0.9097(3) 0.62291(10) 0.048(2) Uani 1 1 d . . . . .
C104 C 0.6582(3) 0.8992(3) 0.63520(10) 0.061(3) Uani 1 1 d . . . . .
H10D H 0.6661 0.9150 0.6442 0.073 Uiso 1 1 calc R U . . .
C105 C 0.6237(3) 0.8250(3) 0.59434(10) 0.059(3) Uani 1 1 d . . . . .
C106 C 0.6409(3) 0.9481(3) 0.62447(12) 0.057(3) Uani 1 1 d . . . . .
C107 C 0.6736(3) 0.8185(3) 0.65116(11) 0.065(3) Uani 1 1 d . . . . .
H10E H 0.6538 0.7934 0.6473 0.078 Uiso 1 1 calc R U . . .
C49 C 0.7617(5) 0.7143(6) 0.5364(2) 0.197(6) Uiso 1 1 d D . . . .
C57 C 0.7453(7) 0.6880(8) 0.5214(3) 0.222(6) Uiso 0.652(11) 1 d D . P A 1
H57A H 0.7288 0.6962 0.5157 0.333 Uiso 0.652(11) 1 calc R U P A 1
H57B H 0.7679 0.6919 0.5151 0.333 Uiso 0.652(11) 1 calc R U P A 1
H57C H 0.7292 0.6597 0.5241 0.333 Uiso 0.652(11) 1 calc R U P A 1
C58 C 0.7963(8) 0.7583(7) 0.5295(3) 0.222(6) Uiso 0.652(11) 1 d D . P A 1
H58A H 0.7857 0.7647 0.5204 0.333 Uiso 0.652(11) 1 calc R U P A 1
H58B H 0.8031 0.7791 0.5372 0.333 Uiso 0.652(11) 1 calc R U P A 1
H58C H 0.8203 0.7571 0.5268 0.333 Uiso 0.652(11) 1 calc R U P A 1
C59 C 0.7877(8) 0.7155(10) 0.5493(3) 0.222(6) Uiso 0.652(11) 1 d D . P A 1
H59A H 0.7911 0.7362 0.5565 0.333 Uiso 0.652(11) 1 calc R U P A 1
H59B H 0.7751 0.6894 0.5543 0.333 Uiso 0.652(11) 1 calc R U P A 1
H59C H 0.8139 0.7217 0.5453 0.333 Uiso 0.652(11) 1 calc R U P A 1
C57' C 0.7594(16) 0.7362(17) 0.5212(5) 0.222(6) Uiso 0.348(11) 1 d D . P A 2
H57D H 0.7614 0.7618 0.5238 0.333 Uiso 0.348(11) 1 calc R U P A 2
H57E H 0.7816 0.7411 0.5144 0.333 Uiso 0.348(11) 1 calc R U P A 2
H57F H 0.7339 0.7192 0.5160 0.333 Uiso 0.348(11) 1 calc R U P A 2
C58' C 0.8031(13) 0.7536(14) 0.5421(6) 0.222(6) Uiso 0.348(11) 1 d D . P A 2
H58D H 0.8044 0.7779 0.5380 0.333 Uiso 0.348(11) 1 calc R U P A 2
H58E H 0.8035 0.7548 0.5532 0.333 Uiso 0.348(11) 1 calc R U P A 2
H58F H 0.8261 0.7518 0.5385 0.333 Uiso 0.348(11) 1 calc R U P A 2
C59' C 0.7613(15) 0.6769(14) 0.5433(5) 0.222(6) Uiso 0.348(11) 1 d D . P A 2
H59D H 0.7640 0.6796 0.5544 0.333 Uiso 0.348(11) 1 calc R U P A 2
H59E H 0.7361 0.6528 0.5407 0.333 Uiso 0.348(11) 1 calc R U P A 2
H59F H 0.7837 0.6747 0.5391 0.333 Uiso 0.348(11) 1 calc R U P A 2
C50 C 0.5433(4) 0.5894(4) 0.49508(15) 0.142(3) Uiso 1 1 d D . . . .
C60 C 0.5561(8) 0.5582(7) 0.4983(2) 0.142(3) Uiso 0.596(12) 1 d D . P B 1
H60A H 0.5385 0.5394 0.5060 0.214 Uiso 0.596(12) 1 calc R U P B 1
H60B H 0.5542 0.5437 0.4889 0.214 Uiso 0.596(12) 1 calc R U P B 1
H60C H 0.5838 0.5718 0.5019 0.214 Uiso 0.596(12) 1 calc R U P B 1
C61 C 0.4982(6) 0.5655(7) 0.4892(2) 0.142(3) Uiso 0.596(12) 1 d D . P B 1
H61A H 0.4889 0.5844 0.4870 0.214 Uiso 0.596(12) 1 calc R U P B 1
H61B H 0.4968 0.5508 0.4799 0.214 Uiso 0.596(12) 1 calc R U P B 1
H61C H 0.4811 0.5466 0.4970 0.214 Uiso 0.596(12) 1 calc R U P B 1
C62 C 0.5685(8) 0.6216(6) 0.4830(2) 0.142(3) Uiso 0.596(12) 1 d D . P B 1
H62A H 0.5580 0.6400 0.4818 0.214 Uiso 0.596(12) 1 calc R U P B 1
H62B H 0.5964 0.6367 0.4863 0.214 Uiso 0.596(12) 1 calc R U P B 1
H62C H 0.5668 0.6085 0.4732 0.214 Uiso 0.596(12) 1 calc R U P B 1
C60' C 0.5819(9) 0.5876(11) 0.4932(3) 0.142(3) Uiso 0.404(12) 1 d D . P B 2
H60D H 0.6048 0.6149 0.4925 0.214 Uiso 0.404(12) 1 calc R U P B 2
H60E H 0.5853 0.5741 0.5020 0.214 Uiso 0.404(12) 1 calc R U P B 2
H60F H 0.5803 0.5729 0.4839 0.214 Uiso 0.404(12) 1 calc R U P B 2
C61' C 0.5042(9) 0.5483(9) 0.4963(4) 0.142(3) Uiso 0.404(12) 1 d D . P B 2
H61D H 0.4813 0.5525 0.4975 0.214 Uiso 0.404(12) 1 calc R U P B 2
H61E H 0.5008 0.5326 0.4871 0.214 Uiso 0.404(12) 1 calc R U P B 2
H61F H 0.5059 0.5338 0.5052 0.214 Uiso 0.404(12) 1 calc R U P B 2
C62' C 0.5322(12) 0.6078(10) 0.4814(3) 0.142(3) Uiso 0.404(12) 1 d D . P B 2
H62D H 0.5072 0.6076 0.4837 0.214 Uiso 0.404(12) 1 calc R U P B 2
H62E H 0.5537 0.6354 0.4798 0.214 Uiso 0.404(12) 1 calc R U P B 2
H62F H 0.5287 0.5920 0.4722 0.214 Uiso 0.404(12) 1 calc R U P B 2
C51 C 0.5758(5) 0.7871(5) 0.48581(16) 0.158(4) Uiso 1 1 d D . . . .
C63 C 0.5559(9) 0.7514(8) 0.4753(3) 0.158(4) Uiso 0.504(9) 1 d D . P C 1
H63A H 0.5642 0.7320 0.4781 0.237 Uiso 0.504(9) 1 calc R U P C 1
H63B H 0.5268 0.7388 0.4763 0.237 Uiso 0.504(9) 1 calc R U P C 1
H63C H 0.5639 0.7601 0.4648 0.237 Uiso 0.504(9) 1 calc R U P C 1
C64 C 0.5650(9) 0.8219(8) 0.4826(3) 0.158(4) Uiso 0.504(9) 1 d D . P C 1
H64A H 0.5792 0.8438 0.4899 0.237 Uiso 0.504(9) 1 calc R U P C 1
H64B H 0.5731 0.8322 0.4722 0.237 Uiso 0.504(9) 1 calc R U P C 1
H64C H 0.5361 0.8109 0.4837 0.237 Uiso 0.504(9) 1 calc R U P C 1
C65 C 0.6259(7) 0.8073(8) 0.4839(3) 0.158(4) Uiso 0.504(9) 1 d D . P C 1
H65A H 0.6397 0.8307 0.4906 0.237 Uiso 0.504(9) 1 calc R U P C 1
H65B H 0.6335 0.7874 0.4867 0.237 Uiso 0.504(9) 1 calc R U P C 1
H65C H 0.6335 0.8156 0.4733 0.237 Uiso 0.504(9) 1 calc R U P C 1
C63' C 0.5364(7) 0.7709(9) 0.4772(3) 0.158(4) Uiso 0.496(9) 1 d D . P C 2
H63D H 0.5180 0.7433 0.4805 0.237 Uiso 0.496(9) 1 calc R U P C 2
H63E H 0.5245 0.7876 0.4794 0.237 Uiso 0.496(9) 1 calc R U P C 2
H63F H 0.5414 0.7712 0.4663 0.237 Uiso 0.496(9) 1 calc R U P C 2
C64' C 0.6077(9) 0.8273(8) 0.4828(3) 0.158(4) Uiso 0.496(9) 1 d D . P C 2
H64D H 0.6308 0.8333 0.4892 0.237 Uiso 0.496(9) 1 calc R U P C 2
H64E H 0.6153 0.8298 0.4721 0.237 Uiso 0.496(9) 1 calc R U P C 2
H64F H 0.5985 0.8463 0.4852 0.237 Uiso 0.496(9) 1 calc R U P C 2
C65' C 0.5852(9) 0.7571(8) 0.4774(3) 0.158(4) Uiso 0.496(9) 1 d D . P C 2
H65D H 0.5637 0.7296 0.4794 0.237 Uiso 0.496(9) 1 calc R U P C 2
H65E H 0.5871 0.7623 0.4665 0.237 Uiso 0.496(9) 1 calc R U P C 2
H65F H 0.6106 0.7604 0.4812 0.237 Uiso 0.496(9) 1 calc R U P C 2
C52 C 0.7583(5) 0.9115(5) 0.52726(19) 0.181(4) Uiso 1 1 d D . . . .
C66 C 0.7984(8) 0.9153(9) 0.5320(3) 0.181(4) Uiso 0.539(9) 1 d D . P D 1
H66A H 0.7972 0.8895 0.5305 0.272 Uiso 0.539(9) 1 calc R U P D 1
H66B H 0.8200 0.9357 0.5257 0.272 Uiso 0.539(9) 1 calc R U P D 1
H66C H 0.8037 0.9231 0.5427 0.272 Uiso 0.539(9) 1 calc R U P D 1
C67 C 0.7520(8) 0.9470(8) 0.5284(3) 0.181(4) Uiso 0.539(9) 1 d D . P D 1
H67A H 0.7249 0.9393 0.5249 0.272 Uiso 0.539(9) 1 calc R U P D 1
H67B H 0.7554 0.9561 0.5389 0.272 Uiso 0.539(9) 1 calc R U P D 1
H67C H 0.7717 0.9688 0.5219 0.272 Uiso 0.539(9) 1 calc R U P D 1
C68 C 0.7440(8) 0.8889(8) 0.5105(3) 0.181(4) Uiso 0.539(9) 1 d D . P D 1
H68A H 0.7485 0.8660 0.5102 0.272 Uiso 0.539(9) 1 calc R U P D 1
H68B H 0.7155 0.8794 0.5090 0.272 Uiso 0.539(9) 1 calc R U P D 1
H68C H 0.7596 0.9078 0.5024 0.272 Uiso 0.539(9) 1 calc R U P D 1
C66' C 0.7826(9) 0.9438(9) 0.5394(3) 0.181(4) Uiso 0.461(9) 1 d D . P D 2
H66D H 0.7914 0.9322 0.5474 0.272 Uiso 0.461(9) 1 calc R U P D 2
H66E H 0.8060 0.9662 0.5346 0.272 Uiso 0.461(9) 1 calc R U P D 2
H66F H 0.7657 0.9534 0.5439 0.272 Uiso 0.461(9) 1 calc R U P D 2
C67' C 0.7424(9) 0.9222(11) 0.5145(4) 0.181(4) Uiso 0.461(9) 1 d D . P D 2
H67D H 0.7276 0.9351 0.5181 0.272 Uiso 0.461(9) 1 calc R U P D 2
H67E H 0.7644 0.9407 0.5079 0.272 Uiso 0.461(9) 1 calc R U P D 2
H67F H 0.7244 0.8980 0.5087 0.272 Uiso 0.461(9) 1 calc R U P D 2
C68' C 0.7808(10) 0.8916(10) 0.5204(4) 0.181(4) Uiso 0.461(9) 1 d D . P D 2
H68D H 0.7925 0.8835 0.5287 0.272 Uiso 0.461(9) 1 calc R U P D 2
H68E H 0.7622 0.8680 0.5146 0.272 Uiso 0.461(9) 1 calc R U P D 2
H68F H 0.8022 0.9107 0.5138 0.272 Uiso 0.461(9) 1 calc R U P D 2
C53 C 0.6160(5) 0.3857(5) 0.63612(15) 0.150(3) Uiso 1 1 d D . . . .
C69 C 0.6165(7) 0.3571(7) 0.6502(3) 0.150(3) Uiso 0.555(9) 1 d D . P E 1
H69A H 0.5901 0.3331 0.6510 0.225 Uiso 0.555(9) 1 calc R U P E 1
H69B H 0.6366 0.3493 0.6480 0.225 Uiso 0.555(9) 1 calc R U P E 1
H69C H 0.6232 0.3721 0.6597 0.225 Uiso 0.555(9) 1 calc R U P E 1
C70 C 0.6552(7) 0.4246(7) 0.6333(3) 0.150(3) Uiso 0.555(9) 1 d D . P E 1
H70A H 0.6771 0.4188 0.6324 0.225 Uiso 0.555(9) 1 calc R U P E 1
H70B H 0.6531 0.4369 0.6238 0.225 Uiso 0.555(9) 1 calc R U P E 1
H70C H 0.6606 0.4430 0.6418 0.225 Uiso 0.555(9) 1 calc R U P E 1
C71 C 0.6033(7) 0.3561(8) 0.6209(2) 0.150(3) Uiso 0.555(9) 1 d D . P E 1
H71A H 0.5781 0.3313 0.6228 0.225 Uiso 0.555(9) 1 calc R U P E 1
H71B H 0.6000 0.3699 0.6121 0.225 Uiso 0.555(9) 1 calc R U P E 1
H71C H 0.6244 0.3498 0.6187 0.225 Uiso 0.555(9) 1 calc R U P E 1
C69' C 0.6041(9) 0.3438(8) 0.6387(4) 0.150(3) Uiso 0.445(9) 1 d D . P E 2
H69D H 0.5915 0.3355 0.6487 0.225 Uiso 0.445(9) 1 calc R U P E 2
H69E H 0.5849 0.3272 0.6308 0.225 Uiso 0.445(9) 1 calc R U P E 2
H69F H 0.6277 0.3407 0.6382 0.225 Uiso 0.445(9) 1 calc R U P E 2
C70' C 0.6511(8) 0.4203(8) 0.6483(3) 0.150(3) Uiso 0.445(9) 1 d D . P E 2
H70D H 0.6567 0.4472 0.6455 0.225 Uiso 0.445(9) 1 calc R U P E 2
H70E H 0.6408 0.4144 0.6588 0.225 Uiso 0.445(9) 1 calc R U P E 2
H70F H 0.6758 0.4190 0.6477 0.225 Uiso 0.445(9) 1 calc R U P E 2
C71' C 0.6349(9) 0.3934(10) 0.6200(3) 0.150(3) Uiso 0.445(9) 1 d D . P E 2
H71D H 0.6442 0.4212 0.6170 0.225 Uiso 0.445(9) 1 calc R U P E 2
H71E H 0.6576 0.3887 0.6201 0.225 Uiso 0.445(9) 1 calc R U P E 2
H71F H 0.6148 0.3752 0.6127 0.225 Uiso 0.445(9) 1 calc R U P E 2
C54 C 0.5235(5) 0.3671(4) 0.56106(15) 0.150(3) Uiso 1 1 d D . . . .
C72 C 0.4944(6) 0.3358(7) 0.5498(3) 0.150(3) Uiso 0.570(8) 1 d D . P F 1
H72A H 0.4799 0.3097 0.5549 0.224 Uiso 0.570(8) 1 calc R U P F 1
H72B H 0.4752 0.3436 0.5463 0.224 Uiso 0.570(8) 1 calc R U P F 1
H72C H 0.5093 0.3339 0.5412 0.224 Uiso 0.570(8) 1 calc R U P F 1
C73 C 0.5535(7) 0.3531(7) 0.5693(2) 0.150(3) Uiso 0.570(8) 1 d D . P F 1
H73A H 0.5715 0.3740 0.5764 0.224 Uiso 0.570(8) 1 calc R U P F 1
H73B H 0.5373 0.3281 0.5749 0.224 Uiso 0.570(8) 1 calc R U P F 1
H73C H 0.5692 0.3490 0.5615 0.224 Uiso 0.570(8) 1 calc R U P F 1
C74 C 0.5440(7) 0.4070(7) 0.5510(2) 0.150(3) Uiso 0.570(8) 1 d D . P F 1
H74A H 0.5636 0.4294 0.5572 0.224 Uiso 0.570(8) 1 calc R U P F 1
H74B H 0.5576 0.4032 0.5423 0.224 Uiso 0.570(8) 1 calc R U P F 1
H74C H 0.5235 0.4129 0.5474 0.224 Uiso 0.570(8) 1 calc R U P F 1
C72' C 0.5095(10) 0.3738(11) 0.5456(3) 0.150(3) Uiso 0.430(8) 1 d D . P F 2
H72D H 0.4803 0.3612 0.5456 0.224 Uiso 0.430(8) 1 calc R U P F 2
H72E H 0.5215 0.4025 0.5437 0.224 Uiso 0.430(8) 1 calc R U P F 2
H72F H 0.5178 0.3618 0.5376 0.224 Uiso 0.430(8) 1 calc R U P F 2
C73' C 0.5038(9) 0.3181(8) 0.5621(3) 0.150(3) Uiso 0.430(8) 1 d D . P F 2
H73D H 0.4746 0.3052 0.5614 0.224 Uiso 0.430(8) 1 calc R U P F 2
H73E H 0.5138 0.3090 0.5536 0.224 Uiso 0.430(8) 1 calc R U P F 2
H73F H 0.5113 0.3111 0.5717 0.224 Uiso 0.430(8) 1 calc R U P F 2
C74' C 0.5660(8) 0.3846(10) 0.5620(3) 0.150(3) Uiso 0.430(8) 1 d D . P F 2
H74D H 0.5733 0.3795 0.5721 0.224 Uiso 0.430(8) 1 calc R U P F 2
H74E H 0.5752 0.3728 0.5542 0.224 Uiso 0.430(8) 1 calc R U P F 2
H74F H 0.5788 0.4136 0.5604 0.224 Uiso 0.430(8) 1 calc R U P F 2
C55 C 0.3379(7) 0.1850(6) 0.5931(2) 0.215(5) Uiso 1 1 d D . . . .
C75 C 0.3811(9) 0.1928(9) 0.5987(4) 0.215(5) Uiso 0.533(10) 1 d D . P G 1
H75A H 0.4022 0.2136 0.5924 0.323 Uiso 0.533(10) 1 calc R U P G 1
H75B H 0.3853 0.2017 0.6094 0.323 Uiso 0.533(10) 1 calc R U P G 1
H75C H 0.3821 0.1680 0.5979 0.323 Uiso 0.533(10) 1 calc R U P G 1
C76 C 0.2934(9) 0.1589(9) 0.5969(4) 0.215(5) Uiso 0.533(10) 1 d D . P G 1
H76A H 0.2901 0.1561 0.6080 0.323 Uiso 0.533(10) 1 calc R U P G 1
H76B H 0.2786 0.1716 0.5930 0.323 Uiso 0.533(10) 1 calc R U P G 1
H76C H 0.2829 0.1325 0.5923 0.323 Uiso 0.533(10) 1 calc R U P G 1
C77 C 0.3442(12) 0.1901(10) 0.5754(3) 0.215(5) Uiso 0.533(10) 1 d D . P G 1
H77A H 0.3728 0.2069 0.5732 0.323 Uiso 0.533(10) 1 calc R U P G 1
H77B H 0.3341 0.1638 0.5707 0.323 Uiso 0.533(10) 1 calc R U P G 1
H77C H 0.3298 0.2030 0.5713 0.323 Uiso 0.533(10) 1 calc R U P G 1
C75' C 0.3744(10) 0.1967(11) 0.5815(4) 0.215(5) Uiso 0.467(10) 1 d D . P G 2
H75D H 0.3759 0.2166 0.5742 0.323 Uiso 0.467(10) 1 calc R U P G 2
H75E H 0.3996 0.2080 0.5872 0.323 Uiso 0.467(10) 1 calc R U P G 2
H75F H 0.3701 0.1727 0.5761 0.323 Uiso 0.467(10) 1 calc R U P G 2
C76' C 0.3324(12) 0.1556(10) 0.6046(4) 0.215(5) Uiso 0.467(10) 1 d D . P G 2
H76D H 0.3578 0.1642 0.6098 0.323 Uiso 0.467(10) 1 calc R U P G 2
H76E H 0.3122 0.1532 0.6119 0.323 Uiso 0.467(10) 1 calc R U P G 2
H76F H 0.3235 0.1297 0.5997 0.323 Uiso 0.467(10) 1 calc R U P G 2
C77' C 0.3026(11) 0.1798(11) 0.5827(4) 0.215(5) Uiso 0.467(10) 1 d D . P G 2
H77D H 0.3123 0.2026 0.5757 0.323 Uiso 0.467(10) 1 calc R U P G 2
H77E H 0.2924 0.1550 0.5768 0.323 Uiso 0.467(10) 1 calc R U P G 2
H77F H 0.2811 0.1785 0.5890 0.323 Uiso 0.467(10) 1 calc R U P G 2
C56 C 0.4280(5) 0.2115(5) 0.67137(18) 0.173(4) Uiso 1 1 d D . . . .
C78 C 0.4668(8) 0.2147(9) 0.6627(3) 0.173(4) Uiso 0.508(9) 1 d D . P H 1
H78A H 0.4612 0.2103 0.6518 0.260 Uiso 0.508(9) 1 calc R U P H 1
H78B H 0.4900 0.2414 0.6643 0.260 Uiso 0.508(9) 1 calc R U P H 1
H78C H 0.4726 0.1945 0.6667 0.260 Uiso 0.508(9) 1 calc R U P H 1
C79 C 0.3930(8) 0.1715(8) 0.6664(4) 0.173(4) Uiso 0.508(9) 1 d D . P H 1
H79A H 0.3940 0.1687 0.6554 0.260 Uiso 0.508(9) 1 calc R U P H 1
H79B H 0.3946 0.1498 0.6715 0.260 Uiso 0.508(9) 1 calc R U P H 1
H79C H 0.3678 0.1703 0.6692 0.260 Uiso 0.508(9) 1 calc R U P H 1
C80 C 0.4276(10) 0.2168(9) 0.6880(3) 0.173(4) Uiso 0.508(9) 1 d D . P H 1
H80A H 0.4504 0.2428 0.6909 0.260 Uiso 0.508(9) 1 calc R U P H 1
H80B H 0.4026 0.2160 0.6909 0.260 Uiso 0.508(9) 1 calc R U P H 1
H80C H 0.4294 0.1954 0.6932 0.260 Uiso 0.508(9) 1 calc R U P H 1
C78' C 0.4201(10) 0.1859(9) 0.6561(3) 0.173(4) Uiso 0.492(9) 1 d D . P H 2
H78D H 0.3927 0.1765 0.6526 0.260 Uiso 0.492(9) 1 calc R U P H 2
H78E H 0.4391 0.2028 0.6483 0.260 Uiso 0.492(9) 1 calc R U P H 2
H78F H 0.4236 0.1629 0.6582 0.260 Uiso 0.492(9) 1 calc R U P H 2
C79' C 0.3908(9) 0.1852(9) 0.6818(3) 0.173(4) Uiso 0.492(9) 1 d D . P H 2
H79D H 0.3663 0.1804 0.6766 0.260 Uiso 0.492(9) 1 calc R U P H 2
H79E H 0.3894 0.1596 0.6840 0.260 Uiso 0.492(9) 1 calc R U P H 2
H79F H 0.3936 0.1994 0.6914 0.260 Uiso 0.492(9) 1 calc R U P H 2
C80' C 0.4715(8) 0.2249(8) 0.6760(3) 0.173(4) Uiso 0.492(9) 1 d D . P H 2
H80D H 0.4897 0.2408 0.6677 0.260 Uiso 0.492(9) 1 calc R U P H 2
H80E H 0.4784 0.2410 0.6852 0.260 Uiso 0.492(9) 1 calc R U P H 2
H80F H 0.4742 0.2013 0.6778 0.260 Uiso 0.492(9) 1 calc R U P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O17 177.4(2) . .
O1 Ni1 O4 90.5(2) . .
O17 Ni1 O4 90.8(2) . .
O1 Ni1 O9 91.0(2) . .
O17 Ni1 O9 87.3(2) . .
O4 Ni1 O9 170.3(2) . .
O1 Ni1 S1 82.21(17) . .
O17 Ni1 S1 100.19(19) . .
O4 Ni1 S1 83.60(17) . .
O9 Ni1 S1 106.08(17) . .
O1 Ni1 Cl2 86.85(18) . .
O17 Ni1 Cl2 91.13(19) . .
O4 Ni1 Cl2 80.76(18) . .
O9 Ni1 Cl2 89.77(17) . .
S1 Ni1 Cl2 160.80(8) . .
O1 Ni2 O13 175.4(2) . .
O1 Ni2 O2 89.6(2) . .
O13 Ni2 O2 95.0(2) . .
O1 Ni2 O10 87.3(2) . .
O13 Ni2 O10 88.2(2) . .
O2 Ni2 O10 168.5(2) . .
O1 Ni2 S2 83.00(17) . .
O13 Ni2 S2 97.46(19) . .
O2 Ni2 S2 83.08(16) . .
O10 Ni2 S2 107.50(17) . .
O2 Ni3 O14 90.6(2) . .
O2 Ni3 O3 95.7(2) . .
O14 Ni3 O3 173.0(2) . .
O2 Ni3 O21 175.6(2) . .
O14 Ni3 O21 85.1(3) . .
O3 Ni3 O21 88.7(2) . .
O2 Ni3 S3 81.87(16) . .
O14 Ni3 S3 99.90(18) . .
O3 Ni3 S3 84.08(16) . .
O21 Ni3 S3 98.46(18) . .
O2 Ni3 Cl2 86.30(17) . .
O14 Ni3 Cl2 96.74(18) . .
O3 Ni3 Cl2 80.63(16) . .
O21 Ni3 Cl2 94.61(18) . .
S3 Ni3 Cl2 159.62(10) . .
O4 Ni4 O3 94.1(2) . .
O4 Ni4 O18 90.2(2) . .
O3 Ni4 O18 174.2(2) . .
O4 Ni4 N8 173.1(4) . 2_665
O3 Ni4 N8 91.0(3) . 2_665
O18 Ni4 N8 85.0(3) . 2_665
O4 Ni4 S4 82.57(17) . .
O3 Ni4 S4 84.13(17) . .
O18 Ni4 S4 100.24(18) . .
N8 Ni4 S4 93.3(2) 2_665 .
O4 Ni4 Cl2 81.87(17) . .
O3 Ni4 Cl2 78.54(16) . .
O18 Ni4 Cl2 98.35(17) . .
N8 Ni4 Cl2 103.8(3) 2_665 .
S4 Ni4 Cl2 155.72(10) . .
O8 Ni5 O5 93.53(19) . .
O8 Ni5 N12 170.8(3) . 14_456
O5 Ni5 N12 91.0(3) . 14_456
O8 Ni5 O11 91.7(2) . 14_456
O5 Ni5 O11 168.0(2) . 14_456
N12 Ni5 O11 85.4(3) 14_456 14_456
O8 Ni5 S5 82.07(16) . .
O5 Ni5 S5 85.17(17) . .
N12 Ni5 S5 90.4(3) 14_456 .
O11 Ni5 S5 106.22(18) 14_456 .
O8 Ni5 Cl1 82.80(16) . .
O5 Ni5 Cl1 76.39(17) . .
N12 Ni5 Cl1 106.1(2) 14_456 .
O11 Ni5 Cl1 93.63(18) 14_456 .
S5 Ni5 Cl1 155.29(8) . .
O6 Ni6 O5 93.2(2) . .
O6 Ni6 N4 173.1(3) . .
O5 Ni6 N4 93.4(3) . .
O6 Ni6 O15 89.6(2) . .
O5 Ni6 O15 174.4(2) . .
N4 Ni6 O15 83.9(3) . .
O6 Ni6 S6 82.72(16) . .
O5 Ni6 S6 84.86(17) . .
N4 Ni6 S6 95.9(3) . .
O15 Ni6 S6 100.33(18) . .
O6 Ni6 Cl1 84.05(17) . .
O5 Ni6 Cl1 79.19(17) . .
N4 Ni6 Cl1 99.1(3) . .
O15 Ni6 Cl1 96.28(18) . .
S6 Ni6 Cl1 158.63(9) . .
O7 Ni7 O6 90.2(2) . .
O7 Ni7 O16 177.5(2) . .
O6 Ni7 O16 91.9(2) . .
O7 Ni7 O19 90.2(2) . 3_565
O6 Ni7 O19 173.8(2) . 3_565
O16 Ni7 O19 87.6(2) . 3_565
O7 Ni7 S7 82.28(17) . .
O6 Ni7 S7 82.75(16) . .
O16 Ni7 S7 99.38(18) . .
O19 Ni7 S7 103.43(16) 3_565 .
O7 Ni7 Cl1 86.20(17) . .
O6 Ni7 Cl1 81.32(16) . .
O16 Ni7 Cl1 92.72(19) . .
O19 Ni7 Cl1 92.53(16) 3_565 .
S7 Ni7 Cl1 160.26(9) . .
O7 Ni8 O12 176.9(2) . 14_456
O7 Ni8 O8 90.3(2) . .
O12 Ni8 O8 91.6(2) 14_456 .
O7 Ni8 O20 89.9(2) . 3_565
O12 Ni8 O20 87.9(2) 14_456 3_565
O8 Ni8 O20 171.9(2) . 3_565
O7 Ni8 S8 81.63(17) . .
O12 Ni8 S8 101.08(18) 14_456 .
O8 Ni8 S8 82.55(17) . .
O20 Ni8 S8 105.50(18) 3_565 .
O7 Ni8 Cl1 85.86(18) . .
O12 Ni8 Cl1 91.92(19) 14_456 .
O8 Ni8 Cl1 82.53(17) . .
O20 Ni8 Cl1 89.41(18) 3_565 .
S8 Ni8 Cl1 160.43(9) . .
Ni6 Cl1 Ni5 82.23(8) . .
Ni6 Cl1 Ni7 74.35(7) . .
Ni5 Cl1 Ni7 118.97(9) . .
Ni6 Cl1 Ni8 119.72(10) . .
Ni5 Cl1 Ni8 73.36(7) . .
Ni7 Cl1 Ni8 71.48(7) . .
Ni3 Cl2 Ni4 82.51(8) . .
Ni3 Cl2 Ni1 118.31(10) . .
Ni4 Cl2 Ni1 74.28(8) . .
C2 S1 C24 103.3(4) . .
C2 S1 Ni1 95.7(4) . .
C24 S1 Ni1 92.6(4) . .
C6 S2 C8 106.0(4) . .
C6 S2 Ni2 93.6(4) . .
C8 S2 Ni2 91.6(4) . .
C12 S3 C14 100.7(5) . .
C12 S3 Ni3 94.1(4) . .
C14 S3 Ni3 93.6(3) . .
C18 S4 C20 101.6(4) . .
C18 S4 Ni4 93.9(4) . .
C20 S4 Ni4 94.0(4) . .
C48 S5 C26 103.7(4) . .
C48 S5 Ni5 94.7(4) . .
C26 S5 Ni5 94.4(4) . .
C30 S6 C32 102.8(4) . .
C30 S6 Ni6 93.3(3) . .
C32 S6 Ni6 94.0(3) . .
C38 S7 C36 102.7(4) . .
C38 S7 Ni7 94.4(4) . .
C36 S7 Ni7 93.2(3) . .
C42 S8 C44 101.0(4) . .
C42 S8 Ni8 94.2(4) . .
C44 S8 Ni8 94.0(4) . .
C89 N1 N2 105.9(9) . .
C89 N1 C85 133.2(10) . .
N2 N1 C85 120.4(10) . .
N3 N2 N1 107.3(9) . .
N2 N3 N4 108.0(9) . .
C89 N4 N3 104.3(8) . .
C89 N4 Ni6 127.2(8) . .
N3 N4 Ni6 128.5(8) . .
C98 N5 N6 106.7(9) . .
C98 N5 C94 128.2(12) . .
N6 N5 C94 125.1(11) . .
N7 N6 N5 106.7(9) . .
N6 N7 N8 109.4(9) . .
C98 N8 N7 106.4(9) . .
C98 N8 Ni4 127.2(10) . 3_565
N7 N8 Ni4 126.2(9) . 3_565
C107 N9 N10 105.6(8) . .
C107 N9 C99 134.1(10) . .
N10 N9 C99 119.6(10) . .
N11 N10 N9 108.0(8) . .
N10 N11 N12 108.4(8) . .
C107 N12 N11 104.2(8) . .
C107 N12 Ni5 136.3(9) . 15_556
N11 N12 Ni5 118.4(8) . 15_556
C1 O1 Ni1 122.6(6) . .
C1 O1 Ni2 125.2(6) . .
Ni1 O1 Ni2 111.2(3) . .
C7 O2 Ni3 119.6(6) . .
C7 O2 Ni2 120.0(6) . .
Ni3 O2 Ni2 106.4(2) . .
C13 O3 Ni3 120.2(6) . .
C13 O3 Ni4 118.3(6) . .
Ni3 O3 Ni4 117.9(3) . .
C19 O4 Ni1 119.8(6) . .
C19 O4 Ni4 119.4(6) . .
Ni1 O4 Ni4 110.0(3) . .
C25 O5 Ni5 119.0(5) . .
C25 O5 Ni6 119.9(5) . .
Ni5 O5 Ni6 120.7(3) . .
C31 O6 Ni7 121.5(5) . .
C31 O6 Ni6 121.1(5) . .
Ni7 O6 Ni6 108.7(3) . .
C37 O7 Ni7 125.0(6) . .
C37 O7 Ni8 123.6(6) . .
Ni7 O7 Ni8 109.1(3) . .
C43 O8 Ni8 122.5(6) . .
C43 O8 Ni5 120.6(5) . .
Ni8 O8 Ni5 109.6(3) . .
C87 O9 Ni1 127.6(5) . .
C87 O10 Ni2 131.8(6) . .
C88 O11 Ni5 127.9(6) . 15_556
C88 O12 Ni8 133.5(6) . 15_556
C96 O13 Ni2 127.3(6) . .
C96 O14 Ni3 130.0(6) . .
C97 O15 Ni6 126.7(6) . .
C97 O16 Ni7 132.5(6) . .
C105 O17 Ni1 136.3(6) . .
C105 O18 Ni4 126.0(6) . .
C106 O19 Ni7 126.2(6) . 2_665
C106 O20 Ni8 132.5(6) . 2_665
O1 C1 C2 124.8(9) . .
O1 C1 C6 119.7(10) . .
C2 C1 C6 115.4(9) . .
C3 C2 C1 122.3(9) . .
C3 C2 S1 123.0(9) . .
C1 C2 S1 114.4(7) . .
C4 C3 C2 123.6(12) . .
C4 C3 H3A 118.2 . .
C2 C3 H3A 118.2 . .
C3 C4 C5 117.0(11) . .
C3 C4 C49 123.4(16) . .
C5 C4 C49 119.5(15) . .
C6 C5 C4 121.7(11) . .
C6 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
C5 C6 C1 119.8(10) . .
C5 C6 S2 121.6(9) . .
C1 C6 S2 118.3(9) . .
O2 C7 C8 122.5(9) . .
O2 C7 C12 121.2(10) . .
C8 C7 C12 116.4(9) . .
C7 C8 C9 123.9(9) . .
C7 C8 S2 118.4(8) . .
C9 C8 S2 117.6(9) . .
C10 C9 C8 117.3(10) . .
C10 C9 H9A 121.4 . .
C8 C9 H9A 121.4 . .
C11 C10 C9 119.4(10) . .
C11 C10 C50 120.5(12) . .
C9 C10 C50 120.1(13) . .
C12 C11 C10 121.7(10) . .
C12 C11 H11A 119.1 . .
C10 C11 H11A 119.1 . .
C11 C12 C7 121.2(10) . .
C11 C12 S3 120.9(9) . .
C7 C12 S3 117.9(8) . .
O3 C13 C18 123.5(9) . .
O3 C13 C14 121.0(10) . .
C18 C13 C14 115.6(8) . .
C15 C14 C13 121.7(9) . .
C15 C14 S3 119.3(9) . .
C13 C14 S3 118.9(8) . .
C14 C15 C16 121.0(10) . .
C14 C15 H15A 119.5 . .
C16 C15 H15A 119.5 . .
C15 C16 C17 117.5(10) . .
C15 C16 C51 120.6(13) . .
C17 C16 C51 121.8(13) . .
C18 C17 C16 122.7(10) . .
C18 C17 H17A 118.6 . .
C16 C17 H17A 118.6 . .
C17 C18 C13 121.4(9) . .
C17 C18 S4 119.5(9) . .
C13 C18 S4 119.1(7) . .
O4 C19 C24 123.1(10) . .
O4 C19 C20 121.6(11) . .
C24 C19 C20 115.3(10) . .
C21 C20 C19 120.8(10) . .
C21 C20 S4 121.6(10) . .
C19 C20 S4 117.5(9) . .
C22 C21 C20 123.9(11) . .
C22 C21 H21A 118.1 . .
C20 C21 H21A 118.1 . .
C21 C22 C23 116.8(11) . .
C21 C22 C52 124.7(14) . .
C23 C22 C52 118.3(13) . .
C22 C23 C24 121.1(10) . .
C22 C23 H23A 119.4 . .
C24 C23 H23A 119.4 . .
C19 C24 C23 122.0(10) . .
C19 C24 S1 118.5(8) . .
C23 C24 S1 119.5(10) . .
O5 C25 C30 123.1(9) . .
O5 C25 C26 124.4(8) . .
C30 C25 C26 112.4(9) . .
C27 C26 C25 123.4(9) . .
C27 C26 S5 119.5(8) . .
C25 C26 S5 117.0(8) . .
C28 C27 C26 120.3(10) . .
C28 C27 H27A 119.9 . .
C26 C27 H27A 119.9 . .
C29 C28 C27 118.6(9) . .
C29 C28 C53 120.0(12) . .
C27 C28 C53 121.3(11) . .
C28 C29 C30 123.0(9) . .
C28 C29 H29A 118.5 . .
C30 C29 H29A 118.5 . .
C29 C30 C25 122.2(9) . .
C29 C30 S6 119.2(8) . .
C25 C30 S6 118.5(7) . .
O6 C31 C36 122.4(9) . .
O6 C31 C32 121.1(9) . .
C36 C31 C32 116.5(8) . .
C33 C32 C31 122.2(9) . .
C33 C32 S6 120.0(8) . .
C31 C32 S6 117.8(7) . .
C34 C33 C32 120.5(9) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C33 C34 C35 119.3(9) . .
C33 C34 C54 122.0(12) . .
C35 C34 C54 118.6(12) . .
C34 C35 C36 121.0(9) . .
C34 C35 H35A 119.5 . .
C36 C35 H35A 119.5 . .
C31 C36 C35 120.4(9) . .
C31 C36 S7 118.1(8) . .
C35 C36 S7 121.4(9) . .
O7 C37 C42 122.1(9) . .
O7 C37 C38 119.4(9) . .
C42 C37 C38 118.4(9) . .
C39 C38 C37 118.5(9) . .
C39 C38 S7 123.1(9) . .
C37 C38 S7 118.0(8) . .
C40 C39 C38 120.9(11) . .
C40 C39 H39A 119.5 . .
C38 C39 H39A 119.5 . .
C41 C40 C39 118.7(12) . .
C41 C40 C55 126.1(14) . .
C39 C40 C55 115.1(14) . .
C40 C41 C42 124.0(11) . .
C40 C41 H41A 118.0 . .
C42 C41 H41A 118.0 . .
C41 C42 C37 118.9(10) . .
C41 C42 S8 122.9(9) . .
C37 C42 S8 117.9(8) . .
O8 C43 C48 121.1(9) . .
O8 C43 C44 122.4(9) . .
C48 C43 C44 116.5(9) . .
C45 C44 C43 124.2(9) . .
C45 C44 S8 118.7(9) . .
C43 C44 S8 117.0(8) . .
C46 C45 C44 118.4(11) . .
C46 C45 H45A 120.8 . .
C44 C45 H45A 120.8 . .
C45 C46 C47 120.2(11) . .
C45 C46 C56 119.6(14) . .
C47 C46 C56 120.0(13) . .
C48 C47 C46 119.8(10) . .
C48 C47 H47A 120.1 . .
C46 C47 H47A 120.1 . .
C47 C48 C43 120.7(9) . .
C47 C48 S5 120.7(8) . .
C43 C48 S5 118.2(8) . .
C86 C81 C82 120.4(8) . .
C86 C81 C87 119.8(9) . .
C82 C81 C87 119.7(9) . .
C83 C82 C81 118.8(8) . .
C83 C82 H82A 120.6 . .
C81 C82 H82A 120.6 . .
C82 C83 C84 121.1(8) . .
C82 C83 C88 121.8(9) . .
C84 C83 C88 117.0(9) . .
C85 C84 C83 117.6(8) . .
C85 C84 H84A 121.2 . .
C83 C84 H84A 121.2 . .
C84 C85 C86 123.6(9) . .
C84 C85 N1 119.3(10) . .
C86 C85 N1 117.0(9) . .
C85 C86 C81 118.4(8) . .
C85 C86 H86A 120.8 . .
C81 C86 H86A 120.8 . .
O9 C87 O10 127.5(8) . .
O9 C87 C81 122.1(8) . .
O10 C87 C81 110.3(9) . .
O12 C88 O11 126.4(9) . .
O12 C88 C83 114.8(9) . .
O11 C88 C83 118.8(9) . .
N4 C89 N1 114.2(9) . .
N4 C89 H89A 122.9 . .
N1 C89 H89A 122.9 . .
C91 C90 C95 116.0(8) . .
C91 C90 C96 119.3(10) . .
C95 C90 C96 124.7(11) . .
C92 C91 C90 122.0(9) . .
C92 C91 H91A 119.0 . .
C90 C91 H91A 119.0 . .
C91 C92 C93 117.5(9) . .
C91 C92 C97 124.1(10) . .
C93 C92 C97 118.4(10) . .
C94 C93 C92 123.0(9) . .
C94 C93 H93A 118.5 . .
C92 C93 H93A 118.5 . .
C93 C94 C95 121.6(10) . .
C93 C94 N5 123.3(10) . .
C95 C94 N5 115.1(11) . .
C94 C95 C90 120.0(10) . .
C94 C95 H95A 120.0 . .
C90 C95 H95A 120.0 . .
O13 C96 O14 128.8(9) . .
O13 C96 C90 119.1(10) . .
O14 C96 C90 112.1(10) . .
O16 C97 O15 127.8(9) . .
O16 C97 C92 114.5(9) . .
O15 C97 C92 117.7(10) . .
N5 C98 N8 110.7(9) . .
N5 C98 H98A 124.6 . .
N8 C98 H98A 124.6 . .
C100 C99 C104 123.1(8) . .
C100 C99 N9 115.7(9) . .
C104 C99 N9 121.2(9) . .
C99 C100 C101 119.0(8) . .
C99 C100 H10A 120.5 . .
C101 C100 H10A 120.5 . .
C100 C101 C102 119.1(7) . .
C100 C101 C105 119.0(9) . .
C102 C101 C105 122.0(9) . .
C103 C102 C101 119.5(8) . .
C103 C102 H10B 120.3 . .
C101 C102 H10B 120.3 . .
C104 C103 C102 120.6(8) . .
C104 C103 C106 116.6(9) . .
C102 C103 C106 122.8(9) . .
C103 C104 C99 118.7(8) . .
C103 C104 H10D 120.6 . .
C99 C104 H10D 120.6 . .
O17 C105 O18 126.3(8) . .
O17 C105 C101 114.0(9) . .
O18 C105 C101 119.6(9) . .
O20 C106 O19 127.6(9) . .
O20 C106 C103 118.3(8) . .
O19 C106 C103 114.1(9) . .
N12 C107 N9 113.5(9) . .
N12 C107 H10E 123.3 . .
N9 C107 H10E 123.3 . .
C59 C49 C57 134(2) . .
C59' C49 C57' 146(3) . .
C59' C49 C58' 107(3) . .
C57' C49 C58' 93(3) . .
C59 C49 C4 106.3(16) . .
C59' C49 C4 106(2) . .
C57 C49 C4 107.2(15) . .
C57' C49 C4 92(2) . .
C58' C49 C4 108(2) . .
C59 C49 C58 93.6(18) . .
C57 C49 C58 101.9(17) . .
C4 C49 C58 112.4(16) . .
C49 C57 H57A 109.5 . .
C49 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C49 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C49 C58 H58A 109.5 . .
C49 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C49 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C49 C59 H59A 109.5 . .
C49 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C49 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C49 C57' H57D 109.5 . .
C49 C57' H57E 109.5 . .
H57D C57' H57E 109.5 . .
C49 C57' H57F 109.5 . .
H57D C57' H57F 109.5 . .
H57E C57' H57F 109.5 . .
C49 C58' H58D 109.5 . .
C49 C58' H58E 109.5 . .
H58D C58' H58E 109.5 . .
C49 C58' H58F 109.5 . .
H58D C58' H58F 109.5 . .
H58E C58' H58F 109.5 . .
C49 C59' H59D 109.5 . .
C49 C59' H59E 109.5 . .
H59D C59' H59E 109.5 . .
C49 C59' H59F 109.5 . .
H59D C59' H59F 109.5 . .
H59E C59' H59F 109.5 . .
C60' C50 C61' 116(2) . .
C60 C50 C62 115.7(15) . .
C60' C50 C62' 115.6(19) . .
C61' C50 C62' 100.0(18) . .
C60 C50 C61 107.0(15) . .
C62 C50 C61 107.7(14) . .
C60' C50 C10 108.7(16) . .
C60 C50 C10 108.7(13) . .
C61' C50 C10 105.4(15) . .
C62 C50 C10 107.4(13) . .
C62' C50 C10 111.1(15) . .
C61 C50 C10 110.2(13) . .
C50 C60 H60A 109.5 . .
C50 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C50 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C50 C61 H61A 109.5 . .
C50 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C50 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C50 C62 H62A 109.5 . .
C50 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C50 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C50 C60' H60D 109.5 . .
C50 C60' H60E 109.5 . .
H60D C60' H60E 109.5 . .
C50 C60' H60F 109.5 . .
H60D C60' H60F 109.5 . .
H60E C60' H60F 109.5 . .
C50 C61' H61D 109.5 . .
C50 C61' H61E 109.5 . .
H61D C61' H61E 109.5 . .
C50 C61' H61F 109.5 . .
H61D C61' H61F 109.5 . .
H61E C61' H61F 109.5 . .
C50 C62' H62D 109.5 . .
C50 C62' H62E 109.5 . .
H62D C62' H62E 109.5 . .
C50 C62' H62F 109.5 . .
H62D C62' H62F 109.5 . .
H62E C62' H62F 109.5 . .
C64' C51 C63' 119.4(19) . .
C64' C51 C65' 109.0(19) . .
C63' C51 C65' 90.8(17) . .
C63 C51 C64 115.3(17) . .
C64' C51 C16 115.6(16) . .
C63 C51 C16 113.7(16) . .
C63' C51 C16 106.2(15) . .
C65' C51 C16 113.5(15) . .
C64 C51 C16 103.4(13) . .
C63 C51 C65 107.6(17) . .
C64 C51 C65 108.0(17) . .
C16 C51 C65 108.8(13) . .
C51 C63 H63A 109.5 . .
C51 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C51 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C51 C64 H64A 109.5 . .
C51 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C51 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C51 C65 H65A 109.5 . .
C51 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C51 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C51 C63' H63D 109.5 . .
C51 C63' H63E 109.5 . .
H63D C63' H63E 109.5 . .
C51 C63' H63F 109.5 . .
H63D C63' H63F 109.5 . .
H63E C63' H63F 109.5 . .
C51 C64' H64D 109.5 . .
C51 C64' H64E 109.5 . .
H64D C64' H64E 109.5 . .
C51 C64' H64F 109.5 . .
H64D C64' H64F 109.5 . .
H64E C64' H64F 109.5 . .
C51 C65' H65D 109.5 . .
C51 C65' H65E 109.5 . .
H65D C65' H65E 109.5 . .
C51 C65' H65F 109.5 . .
H65D C65' H65F 109.5 . .
H65E C65' H65F 109.5 . .
C67 C52 C66 120(2) . .
C67' C52 C68' 105(2) . .
C67' C52 C66' 119(2) . .
C68' C52 C66' 114(2) . .
C67 C52 C68 111.9(18) . .
C66 C52 C68 110.1(18) . .
C67' C52 C22 108.1(18) . .
C67 C52 C22 100.3(16) . .
C66 C52 C22 112.8(16) . .
C68' C52 C22 109.8(17) . .
C66' C52 C22 100.6(16) . .
C68 C52 C22 98.9(14) . .
C52 C66 H66A 109.5 . .
C52 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C52 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C52 C67 H67A 109.5 . .
C52 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C52 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C52 C68 H68A 109.5 . .
C52 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C52 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C52 C66' H66D 109.5 . .
C52 C66' H66E 109.5 . .
H66D C66' H66E 109.5 . .
C52 C66' H66F 109.5 . .
H66D C66' H66F 109.5 . .
H66E C66' H66F 109.5 . .
C52 C67' H67D 109.5 . .
C52 C67' H67E 109.5 . .
H67D C67' H67E 109.5 . .
C52 C67' H67F 109.5 . .
H67D C67' H67F 109.5 . .
H67E C67' H67F 109.5 . .
C52 C68' H68D 109.5 . .
C52 C68' H68E 109.5 . .
H68D C68' H68E 109.5 . .
C52 C68' H68F 109.5 . .
H68D C68' H68F 109.5 . .
H68E C68' H68F 109.5 . .
C69' C53 C71' 102.1(18) . .
C69' C53 C28 113.6(16) . .
C70 C53 C28 110.1(14) . .
C71' C53 C28 114.1(15) . .
C70 C53 C69 115.9(15) . .
C28 C53 C69 112.6(13) . .
C70 C53 C71 110.4(14) . .
C28 C53 C71 103.0(12) . .
C69 C53 C71 103.8(15) . .
C69' C53 C70' 116.9(18) . .
C71' C53 C70' 108.0(18) . .
C28 C53 C70' 102.4(13) . .
C53 C69 H69A 109.5 . .
C53 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C53 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C53 C70 H70A 109.5 . .
C53 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C53 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C53 C71 H71A 109.5 . .
C53 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C53 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C53 C69' H69D 109.5 . .
C53 C69' H69E 109.5 . .
H69D C69' H69E 109.5 . .
C53 C69' H69F 109.5 . .
H69D C69' H69F 109.5 . .
H69E C69' H69F 109.5 . .
C53 C70' H70D 109.5 . .
C53 C70' H70E 109.5 . .
H70D C70' H70E 109.5 . .
C53 C70' H70F 109.5 . .
H70D C70' H70F 109.5 . .
H70E C70' H70F 109.5 . .
C53 C71' H71D 109.5 . .
C53 C71' H71E 109.5 . .
H71D C71' H71E 109.5 . .
C53 C71' H71F 109.5 . .
H71D C71' H71F 109.5 . .
H71E C71' H71F 109.5 . .
C74' C54 C72' 113(2) . .
C72 C54 C74 102.7(14) . .
C74' C54 C34 114.7(16) . .
C72' C54 C34 112.8(15) . .
C72 C54 C34 115.9(14) . .
C74 C54 C34 104.8(13) . .
C74' C54 C73' 107.4(19) . .
C72' C54 C73' 103.9(18) . .
C34 C54 C73' 103.8(14) . .
C72 C54 C73 112.2(15) . .
C74 C54 C73 117.5(15) . .
C34 C54 C73 104.1(11) . .
C54 C72 H72A 109.5 . .
C54 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C54 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C54 C73 H73A 109.5 . .
C54 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C54 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C54 C74 H74A 109.5 . .
C54 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C54 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C54 C72' H72D 109.5 . .
C54 C72' H72E 109.5 . .
H72D C72' H72E 109.5 . .
C54 C72' H72F 109.5 . .
H72D C72' H72F 109.5 . .
H72E C72' H72F 109.5 . .
C54 C73' H73D 109.5 . .
C54 C73' H73E 109.5 . .
H73D C73' H73E 109.5 . .
C54 C73' H73F 109.5 . .
H73D C73' H73F 109.5 . .
H73E C73' H73F 109.5 . .
C54 C74' H74D 109.5 . .
C54 C74' H74E 109.5 . .
H74D C74' H74E 109.5 . .
C54 C74' H74F 109.5 . .
H74D C74' H74F 109.5 . .
H74E C74' H74F 109.5 . .
C76' C55 C77' 122(3) . .
C76 C55 C77 111(2) . .
C76' C55 C75' 115(3) . .
C77' C55 C75' 104(2) . .
C76 C55 C75 140(2) . .
C77 C55 C75 102(2) . .
C76' C55 C40 107(2) . .
C76 C55 C40 98.5(17) . .
C77' C55 C40 98.7(19) . .
C77 C55 C40 114.2(18) . .
C75' C55 C40 107.7(19) . .
C75 C55 C40 88.6(16) . .
C55 C75 H75A 109.5 . .
C55 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C55 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C55 C76 H76A 109.5 . .
C55 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C55 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C55 C77 H77A 109.5 . .
C55 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C55 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C55 C75' H75D 109.5 . .
C55 C75' H75E 109.5 . .
H75D C75' H75E 109.5 . .
C55 C75' H75F 109.5 . .
H75D C75' H75F 109.5 . .
H75E C75' H75F 109.5 . .
C55 C76' H76D 109.5 . .
C55 C76' H76E 109.5 . .
H76D C76' H76E 109.5 . .
C55 C76' H76F 109.5 . .
H76D C76' H76F 109.5 . .
H76E C76' H76F 109.5 . .
C55 C77' H77D 109.5 . .
C55 C77' H77E 109.5 . .
H77D C77' H77E 109.5 . .
C55 C77' H77F 109.5 . .
H77D C77' H77F 109.5 . .
H77E C77' H77F 109.5 . .
C80 C56 C79 111.1(19) . .
C80' C56 C79' 123.5(19) . .
C80' C56 C78' 105.4(18) . .
C79' C56 C78' 105.2(19) . .
C80 C56 C78 122.0(19) . .
C79 C56 C78 105.1(18) . .
C80 C56 C46 100.3(15) . .
C79 C56 C46 113.0(16) . .
C80' C56 C46 110.3(17) . .
C79' C56 C46 108.0(15) . .
C78' C56 C46 102.1(15) . .
C78 C56 C46 105.4(15) . .
C56 C78 H78A 109.5 . .
C56 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C56 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C56 C79 H79A 109.5 . .
C56 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C56 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C56 C80 H80A 109.5 . .
C56 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C56 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C56 C78' H78D 109.5 . .
C56 C78' H78E 109.5 . .
H78D C78' H78E 109.5 . .
C56 C78' H78F 109.5 . .
H78D C78' H78F 109.5 . .
H78E C78' H78F 109.5 . .
C56 C79' H79D 109.5 . .
C56 C79' H79E 109.5 . .
H79D C79' H79E 109.5 . .
C56 C79' H79F 109.5 . .
H79D C79' H79F 109.5 . .
H79E C79' H79F 109.5 . .
C56 C80' H80D 109.5 . .
C56 C80' H80E 109.5 . .
H80D C80' H80E 109.5 . .
C56 C80' H80F 109.5 . .
H80D C80' H80F 109.5 . .
H80E C80' H80F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.930(5) .
Ni1 O17 1.949(6) .
Ni1 O4 1.971(5) .
Ni1 O9 2.012(5) .
Ni1 S1 2.464(2) .
Ni1 Cl2 2.731(3) .
Ni2 O1 1.959(5) .
Ni2 O13 1.975(6) .
Ni2 O2 1.985(5) .
Ni2 O10 1.999(5) .
Ni2 S2 2.469(2) .
Ni3 O2 1.984(5) .
Ni3 O14 2.006(6) .
Ni3 O3 2.018(5) .
Ni3 O21 2.089(6) .
Ni3 S3 2.440(2) .
Ni3 Cl2 2.583(3) .
Ni4 O4 2.006(5) .
Ni4 O3 2.022(5) .
Ni4 O18 2.044(5) .
Ni4 N8 2.089(8) 2_665
Ni4 S4 2.427(3) .
Ni4 Cl2 2.665(3) .
Ni5 O8 1.992(5) .
Ni5 O5 2.001(5) .
Ni5 N12 2.037(8) 14_456
Ni5 O11 2.054(6) 14_456
Ni5 S5 2.431(3) .
Ni5 Cl1 2.713(3) .
Ni6 O6 1.990(5) .
Ni6 O5 2.013(5) .
Ni6 N4 2.076(7) .
Ni6 O15 2.081(6) .
Ni6 S6 2.448(2) .
Ni6 Cl1 2.591(3) .
Ni7 O7 1.952(5) .
Ni7 O6 1.959(5) .
Ni7 O16 1.972(6) .
Ni7 O19 2.040(5) 3_565
Ni7 S7 2.483(2) .
Ni7 Cl1 2.716(3) .
Ni8 O7 1.952(5) .
Ni8 O12 1.973(6) 14_456
Ni8 O8 1.985(5) .
Ni8 O20 1.998(5) 3_565
Ni8 S8 2.487(3) .
Ni8 Cl1 2.729(3) .
S1 C2 1.751(9) .
S1 C24 1.769(9) .
S2 C6 1.796(9) .
S2 C8 1.824(9) .
S3 C12 1.736(10) .
S3 C14 1.790(10) .
S4 C18 1.764(9) .
S4 C20 1.769(10) .
S5 C48 1.752(9) .
S5 C26 1.775(9) .
S6 C30 1.792(8) .
S6 C32 1.795(9) .
S7 C38 1.775(9) .
S7 C36 1.787(9) .
S8 C42 1.771(9) .
S8 C44 1.805(9) .
N1 C89 1.284(10) .
N1 N2 1.348(10) .
N1 C85 1.440(10) .
N2 N3 1.311(11) .
N3 N4 1.383(10) .
N4 C89 1.264(10) .
N5 C98 1.295(10) .
N5 N6 1.355(10) .
N5 C94 1.409(11) .
N6 N7 1.307(10) .
N7 N8 1.324(9) .
N8 C98 1.303(10) .
N8 Ni4 2.089(8) 3_565
N9 C107 1.326(10) .
N9 N10 1.365(10) .
N9 C99 1.390(10) .
N10 N11 1.305(9) .
N11 N12 1.415(9) .
N12 C107 1.275(9) .
N12 Ni5 2.037(8) 15_556
O1 C1 1.278(10) .
O2 C7 1.283(9) .
O3 C13 1.304(9) .
O4 C19 1.280(10) .
O5 C25 1.281(10) .
O6 C31 1.311(9) .
O7 C37 1.305(9) .
O8 C43 1.295(9) .
O9 C87 1.226(9) .
O10 C87 1.291(9) .
O11 C88 1.271(10) .
O11 Ni5 2.054(6) 15_556
O12 C88 1.267(10) .
O12 Ni8 1.973(6) 15_556
O13 C96 1.221(11) .
O14 C96 1.297(10) .
O15 C97 1.257(10) .
O16 C97 1.236(10) .
O17 C105 1.248(9) .
O18 C105 1.272(9) .
O19 C106 1.296(9) .
O19 Ni7 2.040(5) 2_665
O20 C106 1.224(9) .
O20 Ni8 1.998(5) 2_665
C1 C2 1.411(11) .
C1 C6 1.436(11) .
C2 C3 1.348(11) .
C3 C4 1.341(15) .
C3 H3A 0.9300 .
C4 C5 1.415(15) .
C4 C49 1.610(9) .
C5 C6 1.388(12) .
C5 H5A 0.9300 .
C7 C8 1.370(11) .
C7 C12 1.408(11) .
C8 C9 1.433(11) .
C9 C10 1.395(13) .
C9 H9A 0.9300 .
C10 C11 1.384(14) .
C10 C50 1.581(15) .
C11 C12 1.381(12) .
C11 H11A 0.9300 .
C13 C18 1.385(11) .
C13 C14 1.431(11) .
C14 C15 1.354(11) .
C15 C16 1.373(14) .
C15 H15A 0.9300 .
C16 C17 1.379(13) .
C16 C51 1.597(15) .
C17 C18 1.347(11) .
C17 H17A 0.9300 .
C19 C24 1.395(11) .
C19 C20 1.413(11) .
C20 C21 1.402(13) .
C21 C22 1.328(13) .
C21 H21A 0.9300 .
C22 C23 1.402(14) .
C22 C52 1.674(18) .
C23 C24 1.401(12) .
C23 H23A 0.9300 .
C25 C30 1.430(11) .
C25 C26 1.439(11) .
C26 C27 1.397(11) .
C27 C28 1.370(12) .
C27 H27A 0.9300 .
C28 C29 1.351(11) .
C28 C53 1.554(15) .
C29 C30 1.383(10) .
C29 H29A 0.9300 .
C31 C36 1.379(10) .
C31 C32 1.402(10) .
C32 C33 1.377(11) .
C33 C34 1.331(12) .
C33 H33A 0.9300 .
C34 C35 1.387(12) .
C34 C54 1.589(15) .
C35 C36 1.387(11) .
C35 H35A 0.9300 .
C37 C42 1.369(11) .
C37 C38 1.434(11) .
C38 C39 1.390(12) .
C39 C40 1.354(14) .
C39 H39A 0.9300 .
C40 C41 1.334(13) .
C40 C55 1.70(2) .
C41 C42 1.363(12) .
C41 H41A 0.9300 .
C43 C48 1.390(11) .
C43 C44 1.413(11) .
C44 C45 1.366(11) .
C45 C46 1.351(13) .
C45 H45A 0.9300 .
C46 C47 1.438(14) .
C46 C56 1.648(16) .
C47 C48 1.375(11) .
C47 H47A 0.9300 .
C81 C86 1.374(10) .
C81 C82 1.398(10) .
C81 C87 1.508(11) .
C82 C83 1.370(10) .
C82 H82A 0.9300 .
C83 C84 1.391(10) .
C83 C88 1.533(11) .
C84 C85 1.355(10) .
C84 H84A 0.9300 .
C85 C86 1.358(10) .
C86 H86A 0.9300 .
C89 H89A 0.9300 .
C90 C91 1.414(10) .
C90 C95 1.436(11) .
C90 C96 1.540(12) .
C91 C92 1.374(10) .
C91 H91A 0.9300 .
C92 C93 1.377(10) .
C92 C97 1.468(11) .
C93 C94 1.315(11) .
C93 H93A 0.9300 .
C94 C95 1.349(12) .
C95 H95A 0.9300 .
C98 H98A 0.9300 .
C99 C100 1.363(10) .
C99 C104 1.366(10) .
C100 C101 1.376(10) .
C100 H10A 0.9300 .
C101 C102 1.411(10) .
C101 C105 1.504(11) .
C102 C103 1.388(10) .
C102 H10B 0.9300 .
C103 C104 1.359(10) .
C103 C106 1.494(11) .
C104 H10D 0.9300 .
C107 H10E 0.9300 .
C49 C59 1.46(2) .
C49 C59' 1.53(3) .
C49 C57 1.56(2) .
C49 C57' 1.58(3) .
C49 C58' 1.60(4) .
C49 C58 1.63(2) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C57' H57D 0.9600 .
C57' H57E 0.9600 .
C57' H57F 0.9600 .
C58' H58D 0.9600 .
C58' H58E 0.9600 .
C58' H58F 0.9600 .
C59' H59D 0.9600 .
C59' H59E 0.9600 .
C59' H59F 0.9600 .
C50 C60' 1.50(3) .
C50 C60 1.506(19) .
C50 C61' 1.52(3) .
C50 C62 1.524(19) .
C50 C62' 1.53(2) .
C50 C61 1.56(2) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C60' H60D 0.9600 .
C60' H60E 0.9600 .
C60' H60F 0.9600 .
C61' H61D 0.9600 .
C61' H61E 0.9600 .
C61' H61F 0.9600 .
C62' H62D 0.9600 .
C62' H62E 0.9600 .
C62' H62F 0.9600 .
C51 C64' 1.41(2) .
C51 C63 1.48(2) .
C51 C63' 1.49(2) .
C51 C65' 1.53(2) .
C51 C64 1.59(2) .
C51 C65 1.66(2) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C63' H63D 0.9600 .
C63' H63E 0.9600 .
C63' H63F 0.9600 .
C64' H64D 0.9600 .
C64' H64E 0.9600 .
C64' H64F 0.9600 .
C65' H65D 0.9600 .
C65' H65E 0.9600 .
C65' H65F 0.9600 .
C52 C67' 1.41(2) .
C52 C67 1.48(2) .
C52 C66 1.51(2) .
C52 C68' 1.51(3) .
C52 C66' 1.52(3) .
C52 C68 1.63(2) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C66' H66D 0.9600 .
C66' H66E 0.9600 .
C66' H66F 0.9600 .
C67' H67D 0.9600 .
C67' H67E 0.9600 .
C67' H67F 0.9600 .
C68' H68D 0.9600 .
C68' H68E 0.9600 .
C68' H68F 0.9600 .
C53 C69' 1.43(2) .
C53 C70 1.50(2) .
C53 C71' 1.52(2) .
C53 C69 1.63(2) .
C53 C71 1.64(2) .
C53 C70' 1.69(2) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C69' H69D 0.9600 .
C69' H69E 0.9600 .
C69' H69F 0.9600 .
C70' H70D 0.9600 .
C70' H70E 0.9600 .
C70' H70F 0.9600 .
C71' H71D 0.9600 .
C71' H71E 0.9600 .
C71' H71F 0.9600 .
C54 C74' 1.40(2) .
C54 C72' 1.50(2) .
C54 C72 1.50(2) .
C54 C74 1.57(2) .
C54 C73' 1.62(2) .
C54 C73 1.63(2) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C72' H72D 0.9600 .
C72' H72E 0.9600 .
C72' H72F 0.9600 .
C73' H73D 0.9600 .
C73' H73E 0.9600 .
C73' H73F 0.9600 .
C74' H74D 0.9600 .
C74' H74E 0.9600 .
C74' H74F 0.9600 .
C55 C76' 1.42(3) .
C55 C76 1.50(3) .
C55 C77' 1.54(3) .
C55 C77 1.54(3) .
C55 C75' 1.58(3) .
C55 C75 1.59(3) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C75' H75D 0.9600 .
C75' H75E 0.9600 .
C75' H75F 0.9600 .
C76' H76D 0.9600 .
C76' H76E 0.9600 .
C76' H76F 0.9600 .
C77' H77D 0.9600 .
C77' H77E 0.9600 .
C77' H77F 0.9600 .
C56 C80 1.45(2) .
C56 C79 1.49(2) .
C56 C80' 1.51(2) .
C56 C79' 1.54(2) .
C56 C78' 1.57(2) .
C56 C78 1.60(2) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C78' H78D 0.9600 .
C78' H78E 0.9600 .
C78' H78F 0.9600 .
C79' H79D 0.9600 .
C79' H79E 0.9600 .
C79' H79F 0.9600 .
C80' H80D 0.9600 .
C80' H80E 0.9600 .
C80' H80F 0.9600 .
