#------------------------------------------------------------------------------
#$Date: 2019-11-25 10:43:09 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/01/4130135.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_4130135
loop_
_publ_author_name
'Hang, Xinxin'
'Liu, Bing'
'Zhu, Xiaofei'
'Wang, Shentang'
'Han, Haitao'
'Liao, Wuping'
'Liu, Yunling'
'Hu, Chunhua'
_publ_section_title
;
 Discrete {Ni40} Coordination Cage: A Calixarene-Based Johnson-Type (J17)
 Hexadecahedron.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2969
_journal_page_last               2972
_journal_paper_doi               10.1021/jacs.6b00695
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C626.14 H574.08 Cl6 N18.73 Ni40 O115.47 S40'
_chemical_formula_weight         14052.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.414(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   36.664(7)
_cell_length_b                   34.101(6)
_cell_length_c                   46.617(8)
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.60
_cell_measurement_theta_min      2.19
_cell_volume                     58233(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            355895
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        22.142
_diffrn_reflns_theta_max         22.142
_diffrn_reflns_theta_min         1.262
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_description       block
_exptl_crystal_F_000             14496
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3447
_refine_ls_number_reflns         71649
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0667
_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)+(0.0950P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38231
_reflns_number_total             71649
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b00695_si_001.cif
_cod_data_source_block           hxx07_sq
_cod_original_cell_volume        58231(18)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4130135
_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   0.762
_shelx_estimated_absorpt_t_max   0.840
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55686(2) 0.65018(2) 0.11273(2) 0.05593(17) Uani 1 1 d . . . . .
Ni2 Ni 0.51097(2) 0.68655(2) 0.06027(2) 0.05407(16) Uani 1 1 d . . . . .
Ni3 Ni 0.53070(2) 0.77001(2) 0.08408(2) 0.05525(17) Uani 1 1 d . . . . .
Ni4 Ni 0.57392(2) 0.73375(2) 0.13757(2) 0.05578(17) Uani 1 1 d . . . . .
Ni5 Ni 0.40400(2) 0.46773(2) 0.20216(2) 0.06879(19) Uani 1 1 d . . . . .
Ni6 Ni 0.48648(2) 0.49034(2) 0.20580(2) 0.05902(17) Uani 1 1 d . . . . .
Ni7 Ni 0.50399(2) 0.49553(2) 0.27848(2) 0.0745(2) Uani 1 1 d . . . . .
Ni8 Ni 0.40280(2) 0.46863(2) 0.27853(2) 0.06422(18) Uani 1 1 d . . . . .
Ni9 Ni 0.23175(2) 0.57038(2) 0.04493(2) 0.05915(17) Uani 1 1 d . . . . .
Ni10 Ni 0.14356(2) 0.56277(2) 0.04935(2) 0.06196(18) Uani 1 1 d . . . . .
Ni11 Ni 0.12659(2) 0.63643(2) 0.00874(2) 0.06053(17) Uani 1 1 d . . . . .
Ni12 Ni 0.21514(2) 0.65180(2) 0.00343(2) 0.05953(17) Uani 1 1 d . . . . .
Ni13 Ni 0.39393(2) 0.92907(2) 0.09612(2) 0.05709(17) Uani 1 1 d . . . . .
Ni14 Ni 0.31518(2) 0.92506(2) 0.06361(2) 0.06179(18) Uani 1 1 d . . . . .
Ni15 Ni 0.27586(2) 0.96408(2) 0.12879(2) 0.05964(17) Uani 1 1 d . . . . .
Ni16 Ni 0.36945(2) 0.96151(2) 0.15798(2) 0.06247(18) Uani 1 1 d . . . . .
Ni17 Ni 0.48732(2) 0.86041(2) 0.34013(2) 0.06078(18) Uani 1 1 d . . . . .
Ni18 Ni 0.45352(2) 0.87334(2) 0.40202(2) 0.05967(17) Uani 1 1 d . . . . .
Ni19 Ni 0.49557(2) 0.79528(2) 0.42554(2) 0.05459(16) Uani 1 1 d . . . . .
Ni20 Ni 0.53272(2) 0.77783(2) 0.36447(2) 0.05543(17) Uani 1 1 d . . . . .
Cl1 Cl 0.51592(3) 0.70888(4) 0.11176(3) 0.0906(5) Uani 1 1 d . . . . .
Cl2 Cl 0.18578(3) 0.62801(4) 0.04996(2) 0.0859(4) Uani 1 1 d . . . . .
Cl3 Cl 0.46615(3) 0.80362(4) 0.37131(2) 0.0855(4) Uani 1 1 d . . . . .
S1 S 0.61151(3) 0.60665(3) 0.10119(2) 0.0628(4) Uani 1 1 d . . . . .
S2 S 0.53290(3) 0.67052(3) 0.00999(2) 0.0614(4) Uani 1 1 d . . . . .
S3 S 0.56586(3) 0.81634(3) 0.05240(2) 0.0618(4) Uani 1 1 d . . . . .
S4 S 0.64050(3) 0.75267(3) 0.14514(2) 0.0616(4) Uani 1 1 d . . . . .
S5 S 0.38723(3) 0.40439(4) 0.18046(3) 0.0944(5) Uani 1 1 d . . . . .
S6 S 0.52996(3) 0.44634(4) 0.18245(2) 0.0760(4) Uani 1 1 d . . . . .
S7 S 0.53869(3) 0.44412(4) 0.29978(2) 0.0701(4) Uani 1 1 d . . . . .
S8 S 0.39252(3) 0.40620(4) 0.29864(3) 0.0799(4) Uani 1 1 d . . . . .
S9 S 0.26052(3) 0.51523(4) 0.01992(3) 0.0722(4) Uani 1 1 d . . . . .
S10 S 0.11435(3) 0.50013(4) 0.03488(3) 0.0966(5) Uani 1 1 d . . . . .
S11 S 0.08980(3) 0.62554(5) -0.03568(2) 0.0940(5) Uani 1 1 d . . . . .
S12 S 0.23626(3) 0.64707(4) -0.04596(2) 0.0722(4) Uani 1 1 d . . . . .
S13 S 0.44202(3) 0.96539(4) 0.07247(2) 0.0678(4) Uani 1 1 d . . . . .
S14 S 0.30546(3) 0.96665(4) 0.02190(2) 0.0669(4) Uani 1 1 d . . . . .
S15 S 0.25373(3) 1.02832(3) 0.12228(2) 0.0682(4) Uani 1 1 d . . . . .
S16 S 0.39294(3) 1.02585(4) 0.17176(2) 0.0769(4) Uani 1 1 d . . . . .
S17 S 0.52737(3) 0.91344(4) 0.32369(2) 0.0742(4) Uani 1 1 d . . . . .
S18 S 0.46889(3) 0.93530(3) 0.42782(2) 0.0700(4) Uani 1 1 d . . . . .
S19 S 0.53708(3) 0.80302(3) 0.46801(2) 0.0622(4) Uani 1 1 d . . . . .
S20 S 0.59968(3) 0.78226(3) 0.36501(2) 0.0600(4) Uani 1 1 d . . . . .
O1 O 0.55795(6) 0.66043(8) 0.07063(5) 0.0582(8) Uani 1 1 d . . . . .
O2 O 0.53696(6) 0.73490(7) 0.05207(5) 0.0555(8) Uani 1 1 d . . . . .
O3 O 0.58118(6) 0.76136(7) 0.10036(5) 0.0535(8) Uani 1 1 d . . . . .
O4 O 0.59613(6) 0.68693(8) 0.12152(5) 0.0609(9) Uani 1 1 d . . . . .
O5 O 0.45416(6) 0.44393(8) 0.20127(5) 0.0629(9) Uani 1 1 d . . . . .
O6 O 0.50986(7) 0.46737(7) 0.24212(5) 0.0606(9) Uani 1 1 d . . . . .
O7 O 0.45782(6) 0.45753(7) 0.28733(5) 0.0593(9) Uani 1 1 d . . . . .
O8 O 0.39659(7) 0.43982(8) 0.24010(5) 0.0649(9) Uani 1 1 d . . . . .
O9 O 0.18668(6) 0.54143(7) 0.03044(5) 0.0614(9) Uani 1 1 d . . . . .
O10 O 0.12446(7) 0.57994(8) 0.01114(5) 0.0709(9) Uani 1 1 d . . . . .
O11 O 0.16905(6) 0.63117(8) -0.01633(5) 0.0620(9) Uani 1 1 d . . . . .
O12 O 0.23923(6) 0.59888(7) 0.00761(5) 0.0552(8) Uani 1 1 d . . . . .
O13 O 0.36093(6) 0.95615(8) 0.06757(5) 0.0595(9) Uani 1 1 d . . . . .
O14 O 0.28803(6) 0.96767(7) 0.08585(5) 0.0561(8) Uani 1 1 d . . . . .
O15 O 0.32195(6) 0.99064(7) 0.14671(5) 0.0534(8) Uani 1 1 d . . . . .
O16 O 0.39088(7) 0.97759(7) 0.12056(5) 0.0579(8) Uani 1 1 d . . . . .
O17 O 0.49207(7) 0.89106(7) 0.37643(5) 0.0576(8) Uani 1 1 d . . . . .
O18 O 0.49221(7) 0.85260(7) 0.42827(5) 0.0572(8) Uani 1 1 d . . . . .
O19 O 0.54135(6) 0.80125(7) 0.40401(5) 0.0508(8) Uani 1 1 d . . . . .
O20 O 0.53536(6) 0.83160(7) 0.34629(5) 0.0559(8) Uani 1 1 d . . . . .
O21 O 0.51696(6) 0.61211(8) 0.10628(5) 0.0627(9) Uani 1 1 d . . . . .
O22 O 0.48165(6) 0.63917(7) 0.07030(5) 0.0592(9) Uani 1 1 d . . . . .
O23 O 0.41101(7) 0.49371(8) 0.16333(6) 0.0718(10) Uani 1 1 d . . . . .
O24 O 0.47048(7) 0.51276(8) 0.16727(5) 0.0677(9) Uani 1 1 d . . . . .
O25 O 0.46298(7) 0.71460(7) 0.05306(5) 0.0609(9) Uani 1 1 d . . . . .
O26 O 0.47811(7) 0.77443(8) 0.07009(6) 0.0689(9) Uani 1 1 d . . . . .
O27 O 0.39778(15) 0.88123(17) 0.07197(13) 0.0801(8) Uani 0.4934(16) 1 d . . P A
1
O28 O 0.34529(14) 0.88111(17) 0.04271(13) 0.0801(8) Uani 0.4934(16) 1 d . . P A
1
C221 C 0.3744(2) 0.86426(15) 0.0568(2) 0.0801(8) Uani 0.4934(16) 1 d D . P A 1
O27' O 0.39552(11) 0.88087(15) 0.07179(7) 0.0801(8) Uani 0.5066(16) 1 d D . P A
2
O28' O 0.33838(11) 0.87646(15) 0.05328(7) 0.0801(8) Uani 0.5066(16) 1 d D . P A
2
C22A C 0.36939(8) 0.86311(10) 0.05975(3) 0.0801(8) Uani 0.5066(16) 1 d D . P A
2
O29 O 0.51964(7) 0.80650(8) 0.11562(5) 0.0592(9) Uani 1 1 d . . . . .
O30 O 0.54807(7) 0.77952(8) 0.15472(5) 0.0630(9) Uani 1 1 d . . . . .
O31 O 0.42903(8) 0.90391(8) 0.12469(5) 0.0773(10) Uani 1 1 d . . . . .
O32 O 0.41674(8) 0.92970(9) 0.16709(5) 0.0851(11) Uani 1 1 d . . . . .
O33 O 0.55136(7) 0.64404(7) 0.15539(5) 0.0656(9) Uani 1 1 d . . . . .
O34 O 0.56314(7) 0.70422(8) 0.17334(5) 0.0665(9) Uani 1 1 d . . . . .
O35 O 0.51304(7) 0.54023(8) 0.21324(5) 0.0657(9) Uani 1 1 d . . . . .
O36 O 0.49777(10) 0.54765(9) 0.25958(6) 0.1087(13) Uani 1 1 d . . . . .
O37 O 0.22285(7) 0.54858(9) 0.08423(5) 0.0746(10) Uani 1 1 d . . . . .
O38 O 0.16220(7) 0.54648(8) 0.08871(5) 0.0675(9) Uani 1 1 d . . . . .
O39 O 0.11273(7) 0.49513(9) 0.18087(6) 0.0740(10) Uani 1 1 d . . . . .
O40 O 0.15225(7) 0.48336(9) 0.21693(6) 0.0777(10) Uani 1 1 d . . . . .
O41 O 0.13003(7) 0.69354(8) 0.00912(6) 0.0687(9) Uani 1 1 d . . . . .
O42 O 0.19026(7) 0.70488(8) 0.00537(6) 0.0692(9) Uani 1 1 d . . . . .
O43 O 0.05413(7) 0.79059(8) 0.05815(5) 0.0668(9) Uani 1 1 d . . . . .
O44 O 0.08231(7) 0.84505(8) 0.07532(5) 0.0700(9) Uani 1 1 d . . . . .
O45 O 0.52481(7) 0.72433(7) 0.38262(5) 0.0667(9) Uani 1 1 d . . . . .
O46 O 0.49643(7) 0.73764(8) 0.42351(5) 0.0655(9) Uani 1 1 d . . . . .
O47 O 0.41188(7) 0.64085(8) 0.46236(5) 0.0675(9) Uani 1 1 d . . . . .
O48 O 0.39837(7) 0.59035(8) 0.43325(6) 0.0759(10) Uani 1 1 d . . . . .
O49 O 0.43743(7) 0.88539(9) 0.33332(5) 0.0796(10) Uani 1 1 d . . . . .
O50 O 0.41263(7) 0.89325(9) 0.37604(5) 0.0738(10) Uani 1 1 d . . . . .
O51 O 0.28011(7) 0.94193(8) 0.37549(5) 0.0702(9) Uani 1 1 d . . . . .
O52 O 0.25315(7) 0.95625(8) 0.33375(5) 0.0673(9) Uani 1 1 d . . . . .
N1 N 0.28254(8) 0.58813(10) 0.06196(7) 0.0669(12) Uani 1 1 d . . . . .
N2 N 0.26217(9) 0.68048(10) 0.01985(7) 0.0703(12) Uani 1 1 d . . . . .
N3 N 0.48153(8) 0.83683(10) 0.29861(6) 0.0660(12) Uani 1 1 d . . . . .
N4 N 0.52741(9) 0.74729(10) 0.32539(6) 0.0640(11) Uani 1 1 d . . . . .
N5 N 0.35124(9) 0.49117(13) 0.20032(8) 0.1016(8) Uani 1 1 d . U . . .
N6 N 0.27001(9) 0.89273(11) 0.05535(7) 0.0821(13) Uani 1 1 d . . . . .
N7 N 0.49813(9) 0.52730(9) 0.31467(7) 0.0679(12) Uani 1 1 d . . . . .
C1 C 0.57546(10) 0.63747(11) 0.05346(8) 0.0536(13) Uani 1 1 d . . . . .
C2 C 0.60266(10) 0.61117(12) 0.06341(8) 0.0625(14) Uani 1 1 d . . . . .
C3 C 0.62069(12) 0.58763(13) 0.04449(9) 0.0791(16) Uani 1 1 d . . . . .
H3 H 0.6386 0.5705 0.0516 0.095 Uiso 1 1 calc R U . . .
C4 C 0.61286(11) 0.58885(13) 0.01558(9) 0.0879(17) Uani 1 1 d D . . . .
C5 C 0.58652(11) 0.61411(13) 0.00547(9) 0.0770(16) Uani 1 1 d . . . . .
H5 H 0.5811 0.6153 -0.0142 0.092 Uiso 1 1 calc R U . . .
C6 C 0.56727(10) 0.63840(12) 0.02385(8) 0.0587(13) Uani 1 1 d . . . . .
C7 C 0.63317(11) 0.56349(12) -0.00517(8) 0.130(2) Uani 1 1 d D U . . .
C8 C 0.63440(19) 0.52104(14) 0.00429(14) 0.2048(19) Uani 1 1 d D U . . .
H8A H 0.6101 0.5106 0.0040 0.307 Uiso 1 1 calc R U . . .
H8B H 0.6489 0.5062 -0.0085 0.307 Uiso 1 1 calc R U . . .
H8C H 0.6451 0.5194 0.0234 0.307 Uiso 1 1 calc R U . . .
C9 C 0.67270(13) 0.5742(2) -0.00331(14) 0.2048(19) Uani 1 1 d D . . . .
H9A H 0.6816 0.5728 0.0163 0.307 Uiso 1 1 calc R U . . .
H9B H 0.6862 0.5562 -0.0147 0.307 Uiso 1 1 calc R U . . .
H9C H 0.6757 0.6004 -0.0104 0.307 Uiso 1 1 calc R U . . .
C10 C 0.61916(18) 0.5656(2) -0.03584(10) 0.2048(19) Uani 1 1 d D . . . .
H10A H 0.5937 0.5587 -0.0370 0.307 Uiso 1 1 calc R U . . .
H10B H 0.6221 0.5917 -0.0430 0.307 Uiso 1 1 calc R U . . .
H10C H 0.6326 0.5476 -0.0472 0.307 Uiso 1 1 calc R U . . .
C11 C 0.55513(10) 0.74273(12) 0.02885(8) 0.0533(13) Uani 1 1 d . . . . .
C12 C 0.55745(10) 0.71519(12) 0.00696(7) 0.0565(13) Uani 1 1 d . . . . .
C13 C 0.57681(12) 0.72367(13) -0.01686(8) 0.0766(16) Uani 1 1 d . . . . .
H13 H 0.5782 0.7049 -0.0313 0.092 Uiso 1 1 calc R U . . .
C14 C 0.59450(12) 0.75954(13) -0.02009(8) 0.0835(16) Uani 1 1 d D . . . .
C15 C 0.59149(11) 0.78652(13) 0.00166(8) 0.0745(16) Uani 1 1 d . . . . .
H15 H 0.6027 0.8108 0.0000 0.089 Uiso 1 1 calc R U . . .
C16 C 0.57252(11) 0.77874(12) 0.02566(7) 0.0613(14) Uani 1 1 d . . . . .
C17 C 0.61705(11) 0.76821(12) -0.04611(8) 0.114(2) Uani 1 1 d D U . . .
C18 C 0.59014(14) 0.78508(18) -0.06768(11) 0.1698(15) Uani 1 1 d D U . . .
H18A H 0.5701 0.7672 -0.0707 0.255 Uiso 1 1 calc R U . . .
H18B H 0.5812 0.8096 -0.0607 0.255 Uiso 1 1 calc R U . . .
H18C H 0.6018 0.7892 -0.0855 0.255 Uiso 1 1 calc R U . . .
C19 C 0.63179(16) 0.73127(14) -0.05970(12) 0.1698(15) Uani 1 1 d D U . . .
H19A H 0.6493 0.7192 -0.0466 0.255 Uiso 1 1 calc R U . . .
H19B H 0.6121 0.7134 -0.0639 0.255 Uiso 1 1 calc R U . . .
H19C H 0.6433 0.7380 -0.0772 0.255 Uiso 1 1 calc R U . . .
C20 C 0.64970(13) 0.79463(16) -0.04010(13) 0.1698(15) Uani 1 1 d D U . . .
H20A H 0.6660 0.7824 -0.0262 0.255 Uiso 1 1 calc R U . . .
H20B H 0.6621 0.7989 -0.0575 0.255 Uiso 1 1 calc R U . . .
H20C H 0.6416 0.8193 -0.0328 0.255 Uiso 1 1 calc R U . . .
C21 C 0.60753(10) 0.78677(11) 0.09760(8) 0.0564(13) Uani 1 1 d . . . . .
C22 C 0.60566(10) 0.81455(11) 0.07486(8) 0.0535(13) Uani 1 1 d . . . . .
C23 C 0.63368(11) 0.84164(13) 0.07290(8) 0.0736(15) Uani 1 1 d . . . . .
H23 H 0.6322 0.8602 0.0583 0.088 Uiso 1 1 calc R U . . .
C24 C 0.66434(10) 0.84220(12) 0.09220(10) 0.0810(16) Uani 1 1 d D . . . .
C25 C 0.66608(11) 0.81388(12) 0.11382(9) 0.0705(15) Uani 1 1 d . . . . .
H25 H 0.6860 0.8138 0.1268 0.085 Uiso 1 1 calc R U . . .
C26 C 0.63939(10) 0.78629(11) 0.11652(8) 0.0554(13) Uani 1 1 d . . . . .
C27 C 0.69373(9) 0.87424(10) 0.09074(7) 0.105(2) Uani 1 1 d D . . . .
C28 C 0.68477(19) 0.90506(16) 0.06787(13) 0.133(2) Uani 0.725(4) 1 d D . P B 1
H28A H 0.6622 0.9178 0.0720 0.200 Uiso 0.725(4) 1 calc R U P B 1
H28B H 0.7040 0.9241 0.0678 0.200 Uiso 0.725(4) 1 calc R U P B 1
H28C H 0.6824 0.8927 0.0494 0.200 Uiso 0.725(4) 1 calc R U P B 1
C29 C 0.72957(13) 0.85410(19) 0.08409(17) 0.133(2) Uani 0.725(4) 1 d D . P B 1
H29A H 0.7353 0.8347 0.0985 0.200 Uiso 0.725(4) 1 calc R U P B 1
H29B H 0.7272 0.8417 0.0656 0.200 Uiso 0.725(4) 1 calc R U P B 1
H29C H 0.7488 0.8732 0.0840 0.200 Uiso 0.725(4) 1 calc R U P B 1
C30 C 0.69907(19) 0.89610(19) 0.11960(11) 0.133(2) Uani 0.725(4) 1 d D . P B 1
H30A H 0.7048 0.8775 0.1346 0.200 Uiso 0.725(4) 1 calc R U P B 1
H30B H 0.7187 0.9146 0.1184 0.200 Uiso 0.725(4) 1 calc R U P B 1
H30C H 0.6770 0.9098 0.1237 0.200 Uiso 0.725(4) 1 calc R U P B 1
C28' C 0.7022(3) 0.8729(4) 0.05889(11) 0.133(2) Uani 0.275(4) 1 d D . P B 2
H28D H 0.7129 0.8480 0.0545 0.200 Uiso 0.275(4) 1 calc R U P B 2
H28E H 0.6800 0.8762 0.0475 0.200 Uiso 0.275(4) 1 calc R U P B 2
H28F H 0.7189 0.8936 0.0547 0.200 Uiso 0.275(4) 1 calc R U P B 2
C29' C 0.6764(3) 0.91327(18) 0.0991(2) 0.133(2) Uani 0.275(4) 1 d D . P B 2
H29D H 0.6716 0.9130 0.1191 0.200 Uiso 0.275(4) 1 calc R U P B 2
H29E H 0.6929 0.9343 0.0952 0.200 Uiso 0.275(4) 1 calc R U P B 2
H29F H 0.6540 0.9170 0.0880 0.200 Uiso 0.275(4) 1 calc R U P B 2
C30' C 0.72850(18) 0.8671(4) 0.10967(17) 0.133(2) Uani 0.275(4) 1 d D . P B 2
H30D H 0.7226 0.8681 0.1295 0.200 Uiso 0.275(4) 1 calc R U P B 2
H30E H 0.7384 0.8418 0.1054 0.200 Uiso 0.275(4) 1 calc R U P B 2
H30F H 0.7462 0.8870 0.1059 0.200 Uiso 0.275(4) 1 calc R U P B 2
C31 C 0.63156(10) 0.68006(12) 0.12039(8) 0.0583(13) Uani 1 1 d . . . . .
C32 C 0.65701(10) 0.70866(12) 0.12991(8) 0.0585(13) Uani 1 1 d . . . . .
C33 C 0.69399(10) 0.70034(14) 0.12889(9) 0.0758(16) Uani 1 1 d . . . . .
H33 H 0.7108 0.7192 0.1351 0.091 Uiso 1 1 calc R U . . .
C34 C 0.70694(9) 0.66353(14) 0.11863(9) 0.0772(16) Uani 1 1 d D . . . .
C35 C 0.68072(10) 0.63730(12) 0.11002(8) 0.0643(14) Uani 1 1 d . . . . .
H35 H 0.6885 0.6130 0.1035 0.077 Uiso 1 1 calc R U . . .
C36 C 0.64446(10) 0.64367(12) 0.11019(8) 0.0575(13) Uani 1 1 d . . . . .
C37 C 0.74806(10) 0.65521(9) 0.11806(7) 0.1102(19) Uani 1 1 d D U . . .
C38 C 0.77104(18) 0.68969(18) 0.12847(19) 0.138(2) Uani 0.615(4) 1 d D U P C 1
H38A H 0.7639 0.7127 0.1178 0.206 Uiso 0.615(4) 1 calc R U P C 1
H38B H 0.7675 0.6940 0.1485 0.206 Uiso 0.615(4) 1 calc R U P C 1
H38C H 0.7963 0.6842 0.1257 0.206 Uiso 0.615(4) 1 calc R U P C 1
C39 C 0.7570(2) 0.6484(3) 0.08658(11) 0.138(2) Uani 0.615(4) 1 d D . P C 1
H39A H 0.7530 0.6721 0.0759 0.206 Uiso 0.615(4) 1 calc R U P C 1
H39B H 0.7821 0.6406 0.0856 0.206 Uiso 0.615(4) 1 calc R U P C 1
H39C H 0.7416 0.6280 0.0786 0.206 Uiso 0.615(4) 1 calc R U P C 1
C40 C 0.7554(2) 0.61614(16) 0.13239(17) 0.138(2) Uani 0.615(4) 1 d D . P C 1
H40A H 0.7393 0.5967 0.1240 0.206 Uiso 0.615(4) 1 calc R U P C 1
H40B H 0.7803 0.6085 0.1297 0.206 Uiso 0.615(4) 1 calc R U P C 1
H40C H 0.7514 0.6183 0.1525 0.206 Uiso 0.615(4) 1 calc R U P C 1
C38' C 0.7674(3) 0.68830(18) 0.10297(17) 0.138(2) Uani 0.385(4) 1 d D . P C 2
H38D H 0.7930 0.6827 0.1028 0.206 Uiso 0.385(4) 1 calc R U P C 2
H38E H 0.7576 0.6906 0.0836 0.206 Uiso 0.385(4) 1 calc R U P C 2
H38F H 0.7636 0.7125 0.1130 0.206 Uiso 0.385(4) 1 calc R U P C 2
C39' C 0.7565(3) 0.61476(16) 0.10524(19) 0.138(2) Uani 0.385(4) 1 d D . P C 2
H39D H 0.7438 0.5948 0.1154 0.206 Uiso 0.385(4) 1 calc R U P C 2
H39E H 0.7487 0.6143 0.0853 0.206 Uiso 0.385(4) 1 calc R U P C 2
H39F H 0.7823 0.6099 0.1070 0.206 Uiso 0.385(4) 1 calc R U P C 2
C40' C 0.7615(3) 0.6547(3) 0.14983(11) 0.138(2) Uani 0.385(4) 1 d D . P C 2
H40D H 0.7495 0.6340 0.1597 0.206 Uiso 0.385(4) 1 calc R U P C 2
H40E H 0.7874 0.6506 0.1510 0.206 Uiso 0.385(4) 1 calc R U P C 2
H40F H 0.7559 0.6794 0.1586 0.206 Uiso 0.385(4) 1 calc R U P C 2
C41 C 0.46081(12) 0.41879(13) 0.18132(9) 0.0738(16) Uani 1 1 d . . . . .
C42 C 0.43202(13) 0.39520(15) 0.16925(10) 0.1003(19) Uani 1 1 d . . . . .
C43 C 0.43909(17) 0.36993(17) 0.14740(12) 0.148(2) Uani 1 1 d . U . . .
H43 H 0.4194 0.3567 0.1387 0.178 Uiso 1 1 calc R U . . .
C44 C 0.47368(17) 0.36245(14) 0.13720(10) 0.165(3) Uani 1 1 d D U . . .
C45 C 0.50111(15) 0.38791(16) 0.14861(11) 0.127(2) Uani 1 1 d . U . . .
H45 H 0.5241 0.3871 0.1409 0.152 Uiso 1 1 calc R U . . .
C46 C 0.49547(12) 0.41335(14) 0.17030(9) 0.0860(17) Uani 1 1 d . . . . .
C47 C 0.47831(14) 0.33354(15) 0.11170(11) 0.250(3) Uani 0.679(5) 1 d D U P D 1
C48 C 0.4561(2) 0.3504(2) 0.08575(13) 0.250(3) Uani 0.679(5) 1 d D . P D 1
H48A H 0.4666 0.3748 0.0801 0.374 Uiso 0.679(5) 1 calc R U P D 1
H48B H 0.4566 0.3322 0.0700 0.374 Uiso 0.679(5) 1 calc R U P D 1
H48C H 0.4313 0.3545 0.0909 0.374 Uiso 0.679(5) 1 calc R U P D 1
C49 C 0.51891(13) 0.3281(3) 0.1048(2) 0.250(3) Uani 0.679(5) 1 d D . P D 1
H49A H 0.5283 0.3523 0.0975 0.374 Uiso 0.679(5) 1 calc R U P D 1
H49B H 0.5326 0.3208 0.1219 0.374 Uiso 0.679(5) 1 calc R U P D 1
H49C H 0.5210 0.3079 0.0906 0.374 Uiso 0.679(5) 1 calc R U P D 1
C50 C 0.4648(2) 0.29423(17) 0.12317(18) 0.250(3) Uani 0.679(5) 1 d D . P D 1
H50A H 0.4802 0.2862 0.1392 0.374 Uiso 0.679(5) 1 calc R U P D 1
H50B H 0.4402 0.2971 0.1292 0.374 Uiso 0.679(5) 1 calc R U P D 1
H50C H 0.4654 0.2748 0.1083 0.374 Uiso 0.679(5) 1 calc R U P D 1
C47' C 0.48624(15) 0.33206(15) 0.11510(12) 0.250(3) Uani 0.321(5) 1 d D . P D 2
C48' C 0.45598(19) 0.3059(3) 0.1018(3) 0.250(3) Uani 0.321(5) 1 d D . P D 2
H48D H 0.4373 0.3221 0.0929 0.374 Uiso 0.321(5) 1 calc R U P D 2
H48E H 0.4660 0.2891 0.0877 0.374 Uiso 0.321(5) 1 calc R U P D 2
H48F H 0.4457 0.2903 0.1166 0.374 Uiso 0.321(5) 1 calc R U P D 2
C49' C 0.5017(3) 0.3592(2) 0.09209(16) 0.250(3) Uani 0.321(5) 1 d D . P D 2
H49D H 0.5206 0.3754 0.1007 0.374 Uiso 0.321(5) 1 calc R U P D 2
H49E H 0.5116 0.3436 0.0772 0.374 Uiso 0.321(5) 1 calc R U P D 2
H49F H 0.4826 0.3756 0.0841 0.374 Uiso 0.321(5) 1 calc R U P D 2
C50' C 0.5159(2) 0.3056(3) 0.1292(2) 0.250(3) Uani 0.321(5) 1 d D . P D 2
H50D H 0.5350 0.3215 0.1376 0.374 Uiso 0.321(5) 1 calc R U P D 2
H50E H 0.5054 0.2899 0.1438 0.374 Uiso 0.321(5) 1 calc R U P D 2
H50F H 0.5257 0.2887 0.1149 0.374 Uiso 0.321(5) 1 calc R U P D 2
C51 C 0.53430(13) 0.44001(14) 0.24133(10) 0.0917(8) Uani 1 1 d . . . . .
C52 C 0.54699(13) 0.42456(14) 0.21532(10) 0.0917(8) Uani 1 1 d . . . . .
C53 C 0.57365(12) 0.39664(13) 0.21437(10) 0.0917(8) Uani 1 1 d . . . . .
H53 H 0.5812 0.3881 0.1966 0.110 Uiso 1 1 calc R U . . .
C54 C 0.58978(10) 0.38072(11) 0.23917(10) 0.0917(8) Uani 1 1 d D . . . .
C55 C 0.57722(12) 0.39423(14) 0.26478(10) 0.0917(8) Uani 1 1 d . . . . .
H55 H 0.5865 0.3832 0.2818 0.110 Uiso 1 1 calc R U . . .
C56 C 0.55112(13) 0.42375(14) 0.26623(10) 0.0917(8) Uani 1 1 d . . . . .
C57 C 0.61960(14) 0.34864(14) 0.23849(11) 0.1672(17) Uani 0.537(4) 1 d D U P E
1
C58 C 0.6061(2) 0.31487(18) 0.25673(15) 0.1672(17) Uani 0.537(4) 1 d D . P E 1
H58A H 0.5851 0.3031 0.2473 0.251 Uiso 0.537(4) 1 calc R U P E 1
H58B H 0.6251 0.2956 0.2592 0.251 Uiso 0.537(4) 1 calc R U P E 1
H58C H 0.5997 0.3246 0.2752 0.251 Uiso 0.537(4) 1 calc R U P E 1
C59 C 0.65303(17) 0.3704(2) 0.25071(18) 0.1672(17) Uani 0.537(4) 1 d D . P E 1
H59A H 0.6594 0.3909 0.2378 0.251 Uiso 0.537(4) 1 calc R U P E 1
H59B H 0.6477 0.3814 0.2690 0.251 Uiso 0.537(4) 1 calc R U P E 1
H59C H 0.6731 0.3524 0.2530 0.251 Uiso 0.537(4) 1 calc R U P E 1
C60 C 0.6299(3) 0.3345(3) 0.20836(11) 0.1672(17) Uani 0.537(4) 1 d D . P E 1
H60A H 0.6097 0.3205 0.1995 0.251 Uiso 0.537(4) 1 calc R U P E 1
H60B H 0.6356 0.3568 0.1968 0.251 Uiso 0.537(4) 1 calc R U P E 1
H60C H 0.6507 0.3176 0.2101 0.251 Uiso 0.537(4) 1 calc R U P E 1
C57' C 0.62038(14) 0.35068(15) 0.23384(11) 0.1672(17) Uani 0.463(4) 1 d D . P E
2
C58' C 0.6362(3) 0.3362(3) 0.26258(12) 0.1672(17) Uani 0.463(4) 1 d D . P E 2
H58D H 0.6176 0.3230 0.2727 0.251 Uiso 0.463(4) 1 calc R U P E 2
H58E H 0.6560 0.3184 0.2594 0.251 Uiso 0.463(4) 1 calc R U P E 2
H58F H 0.6452 0.3581 0.2737 0.251 Uiso 0.463(4) 1 calc R U P E 2
C59' C 0.65004(19) 0.3720(2) 0.21744(17) 0.1672(17) Uani 0.463(4) 1 d D . P E 2
H59D H 0.6399 0.3810 0.1993 0.251 Uiso 0.463(4) 1 calc R U P E 2
H59E H 0.6590 0.3939 0.2285 0.251 Uiso 0.463(4) 1 calc R U P E 2
H59F H 0.6698 0.3542 0.2142 0.251 Uiso 0.463(4) 1 calc R U P E 2
C60' C 0.6055(3) 0.31499(19) 0.21642(17) 0.1672(17) Uani 0.463(4) 1 d D . P E 2
H60D H 0.5954 0.3237 0.1982 0.251 Uiso 0.463(4) 1 calc R U P E 2
H60E H 0.6251 0.2969 0.2134 0.251 Uiso 0.463(4) 1 calc R U P E 2
H60F H 0.5869 0.3022 0.2268 0.251 Uiso 0.463(4) 1 calc R U P E 2
C61 C 0.46540(13) 0.42458(14) 0.30090(11) 0.0990(8) Uani 1 1 d . . . . .
C62 C 0.50239(13) 0.41372(15) 0.30912(11) 0.0990(8) Uani 1 1 d . . . . .
C63 C 0.50915(13) 0.38082(14) 0.32502(10) 0.0990(8) Uani 1 1 d . . . . .
H63 H 0.5333 0.3761 0.3309 0.119 Uiso 1 1 calc R U . . .
C64 C 0.48277(13) 0.35286(11) 0.33360(9) 0.0990(8) Uani 1 1 d D . . . .
C65 C 0.44776(13) 0.36385(14) 0.32415(10) 0.0990(8) Uani 1 1 d . . . . .
H65 H 0.4286 0.3474 0.3286 0.119 Uiso 1 1 calc R U . . .
C66 C 0.43903(13) 0.39802(14) 0.30830(11) 0.0990(8) Uani 1 1 d . . . . .
C67 C 0.49463(14) 0.31980(15) 0.35480(11) 0.206(2) Uani 0.578(5) 1 d D U P F 1
C68 C 0.52098(18) 0.2954(2) 0.33762(15) 0.206(2) Uani 0.578(5) 1 d D . P F 1
H68A H 0.5426 0.3104 0.3346 0.310 Uiso 0.578(5) 1 calc R U P F 1
H68B H 0.5274 0.2720 0.3481 0.310 Uiso 0.578(5) 1 calc R U P F 1
H68C H 0.5095 0.2885 0.3194 0.310 Uiso 0.578(5) 1 calc R U P F 1
C69 C 0.46051(15) 0.2956(2) 0.3594(2) 0.206(2) Uani 0.578(5) 1 d D . P F 1
H69A H 0.4437 0.3106 0.3702 0.310 Uiso 0.578(5) 1 calc R U P F 1
H69B H 0.4492 0.2887 0.3412 0.310 Uiso 0.578(5) 1 calc R U P F 1
H69C H 0.4671 0.2721 0.3698 0.310 Uiso 0.578(5) 1 calc R U P F 1
C70 C 0.5117(2) 0.3377(2) 0.38238(13) 0.206(2) Uani 0.578(5) 1 d D . P F 1
H70A H 0.5330 0.3525 0.3779 0.310 Uiso 0.578(5) 1 calc R U P F 1
H70B H 0.4943 0.3546 0.3909 0.310 Uiso 0.578(5) 1 calc R U P F 1
H70C H 0.5185 0.3171 0.3956 0.310 Uiso 0.578(5) 1 calc R U P F 1
C67' C 0.49088(14) 0.31353(15) 0.34905(11) 0.206(2) Uani 0.422(5) 1 d D . P F 2
C68' C 0.53056(14) 0.3046(4) 0.3582(2) 0.206(2) Uani 0.422(5) 1 d D . P F 2
H68D H 0.5394 0.3242 0.3715 0.310 Uiso 0.422(5) 1 calc R U P F 2
H68E H 0.5320 0.2793 0.3672 0.310 Uiso 0.422(5) 1 calc R U P F 2
H68F H 0.5452 0.3047 0.3416 0.310 Uiso 0.422(5) 1 calc R U P F 2
C69' C 0.4756(3) 0.2831(2) 0.32781(15) 0.206(2) Uani 0.422(5) 1 d D . P F 2
H69D H 0.4508 0.2894 0.3225 0.310 Uiso 0.422(5) 1 calc R U P F 2
H69E H 0.4899 0.2830 0.3110 0.310 Uiso 0.422(5) 1 calc R U P F 2
H69F H 0.4766 0.2576 0.3366 0.310 Uiso 0.422(5) 1 calc R U P F 2
C70' C 0.4685(2) 0.3165(4) 0.37602(13) 0.206(2) Uani 0.422(5) 1 d D . P F 2
H70D H 0.4791 0.3360 0.3887 0.310 Uiso 0.422(5) 1 calc R U P F 2
H70E H 0.4439 0.3238 0.3706 0.310 Uiso 0.422(5) 1 calc R U P F 2
H70F H 0.4685 0.2916 0.3856 0.310 Uiso 0.422(5) 1 calc R U P F 2
C71 C 0.39025(14) 0.40251(14) 0.24003(11) 0.1001(8) Uani 1 1 d . . . . .
C72 C 0.38780(14) 0.38138(14) 0.26527(11) 0.1001(8) Uani 1 1 d . . . . .
C73 C 0.37978(13) 0.34190(14) 0.26587(11) 0.1001(8) Uani 1 1 d . . . . .
H73 H 0.3770 0.3301 0.2836 0.120 Uiso 1 1 calc R U . . .
C74 C 0.37558(14) 0.31861(10) 0.24115(11) 0.1001(8) Uani 1 1 d D . . . .
C75 C 0.37887(13) 0.34221(14) 0.21463(11) 0.1001(8) Uani 1 1 d . . . . .
H75 H 0.3766 0.3294 0.1970 0.120 Uiso 1 1 calc R U . . .
C76 C 0.38506(14) 0.38182(14) 0.21469(11) 0.1001(8) Uani 1 1 d . . . . .
C77 C 0.36706(14) 0.27356(14) 0.24014(11) 0.217(3) Uani 0.553(5) 1 d D U P G 1
C78 C 0.3697(3) 0.2527(3) 0.26956(11) 0.217(3) Uani 0.553(5) 1 d D . P G 1
H78A H 0.3942 0.2550 0.2776 0.326 Uiso 0.553(5) 1 calc R U P G 1
H78B H 0.3531 0.2647 0.2823 0.326 Uiso 0.553(5) 1 calc R U P G 1
H78C H 0.3636 0.2255 0.2671 0.326 Uiso 0.553(5) 1 calc R U P G 1
C79 C 0.39354(18) 0.2538(3) 0.21963(15) 0.217(3) Uani 0.553(5) 1 d D . P G 1
H79A H 0.4181 0.2559 0.2275 0.326 Uiso 0.553(5) 1 calc R U P G 1
H79B H 0.3872 0.2267 0.2173 0.326 Uiso 0.553(5) 1 calc R U P G 1
H79C H 0.3918 0.2667 0.2013 0.326 Uiso 0.553(5) 1 calc R U P G 1
C80 C 0.32805(15) 0.2700(3) 0.2272(2) 0.217(3) Uani 0.553(5) 1 d D . P G 1
H80A H 0.3264 0.2830 0.2090 0.326 Uiso 0.553(5) 1 calc R U P G 1
H80B H 0.3219 0.2428 0.2248 0.326 Uiso 0.553(5) 1 calc R U P G 1
H80C H 0.3114 0.2820 0.2399 0.326 Uiso 0.553(5) 1 calc R U P G 1
C77' C 0.36590(14) 0.27421(15) 0.24391(11) 0.217(3) Uani 0.447(5) 1 d D . P G 2
C78' C 0.39461(19) 0.2531(3) 0.26362(17) 0.217(3) Uani 0.447(5) 1 d D . P G 2
H78D H 0.4180 0.2545 0.2552 0.326 Uiso 0.447(5) 1 calc R U P G 2
H78E H 0.3959 0.2656 0.2821 0.326 Uiso 0.447(5) 1 calc R U P G 2
H78F H 0.3877 0.2261 0.2658 0.326 Uiso 0.447(5) 1 calc R U P G 2
C79' C 0.3629(3) 0.2548(3) 0.21416(12) 0.217(3) Uani 0.447(5) 1 d D . P G 2
H79D H 0.3862 0.2560 0.2054 0.326 Uiso 0.447(5) 1 calc R U P G 2
H79E H 0.3558 0.2278 0.2162 0.326 Uiso 0.447(5) 1 calc R U P G 2
H79F H 0.3450 0.2683 0.2023 0.326 Uiso 0.447(5) 1 calc R U P G 2
C80' C 0.32858(15) 0.2719(4) 0.25743(19) 0.217(3) Uani 0.447(5) 1 d D . P G 2
H80D H 0.3300 0.2839 0.2761 0.326 Uiso 0.447(5) 1 calc R U P G 2
H80E H 0.3107 0.2853 0.2454 0.326 Uiso 0.447(5) 1 calc R U P G 2
H80F H 0.3216 0.2449 0.2593 0.326 Uiso 0.447(5) 1 calc R U P G 2
C81 C 0.18741(12) 0.50446(14) 0.02421(12) 0.1027(8) Uani 1 1 d . . . . .
C82 C 0.22067(13) 0.48583(14) 0.01818(12) 0.1027(8) Uani 1 1 d . . . . .
C83 C 0.22179(13) 0.44523(13) 0.01215(11) 0.1027(8) Uani 1 1 d . . . . .
H83 H 0.2442 0.4339 0.0085 0.123 Uiso 1 1 calc R U . . .
C84 C 0.19148(13) 0.42190(10) 0.01146(11) 0.1027(8) Uani 1 1 d D . . . .
C85 C 0.15812(12) 0.44117(13) 0.01782(11) 0.1027(8) Uani 1 1 d . . . . .
H85A H 0.1415 0.4370 0.0014 0.123 Uiso 1 1 calc R U . . .
H85B H 0.1481 0.4270 0.0337 0.123 Uiso 1 1 calc R U . . .
C86 C 0.15609(13) 0.48027(14) 0.02452(12) 0.1027(8) Uani 1 1 d . . . . .
C87 C 0.19134(14) 0.37932(14) 0.00163(10) 0.171(2) Uani 0.592(4) 1 d D U P H 1
C88 C 0.23027(13) 0.3665(3) -0.00445(19) 0.171(2) Uani 0.592(4) 1 d D . P H 1
H88A H 0.2387 0.3807 -0.0206 0.257 Uiso 0.592(4) 1 calc R U P H 1
H88B H 0.2460 0.3717 0.0121 0.257 Uiso 0.592(4) 1 calc R U P H 1
H88C H 0.2305 0.3389 -0.0086 0.257 Uiso 0.592(4) 1 calc R U P H 1
C89 C 0.16843(19) 0.3742(3) -0.02660(12) 0.171(2) Uani 0.592(4) 1 d D . P H 1
H89A H 0.1794 0.3888 -0.0416 0.257 Uiso 0.592(4) 1 calc R U P H 1
H89B H 0.1675 0.3469 -0.0317 0.257 Uiso 0.592(4) 1 calc R U P H 1
H89C H 0.1441 0.3837 -0.0241 0.257 Uiso 0.592(4) 1 calc R U P H 1
C90 C 0.1768(2) 0.3575(2) 0.02716(12) 0.171(2) Uani 0.592(4) 1 d D . P H 1
H90A H 0.1757 0.3299 0.0230 0.257 Uiso 0.592(4) 1 calc R U P H 1
H90B H 0.1927 0.3618 0.0437 0.257 Uiso 0.592(4) 1 calc R U P H 1
H90C H 0.1528 0.3669 0.0309 0.257 Uiso 0.592(4) 1 calc R U P H 1
C87' C 0.19449(14) 0.37820(15) 0.00487(11) 0.171(2) Uani 0.408(4) 1 d D . P H 2
C88' C 0.2108(2) 0.3755(4) -0.02504(12) 0.171(2) Uani 0.408(4) 1 d D . P H 2
H88D H 0.1931 0.3844 -0.0394 0.257 Uiso 0.408(4) 1 calc R U P H 2
H88E H 0.2322 0.3917 -0.0255 0.257 Uiso 0.408(4) 1 calc R U P H 2
H88F H 0.2173 0.3488 -0.0289 0.257 Uiso 0.408(4) 1 calc R U P H 2
C89' C 0.2220(2) 0.3644(3) 0.02812(14) 0.171(2) Uani 0.408(4) 1 d D . P H 2
H89D H 0.2260 0.3367 0.0260 0.257 Uiso 0.408(4) 1 calc R U P H 2
H89E H 0.2446 0.3781 0.0263 0.257 Uiso 0.408(4) 1 calc R U P H 2
H89F H 0.2126 0.3695 0.0467 0.257 Uiso 0.408(4) 1 calc R U P H 2
C90' C 0.15836(15) 0.3558(3) 0.0055(3) 0.171(2) Uani 0.408(4) 1 d D . P H 2
H90D H 0.1419 0.3655 -0.0095 0.257 Uiso 0.408(4) 1 calc R U P H 2
H90E H 0.1627 0.3284 0.0025 0.257 Uiso 0.408(4) 1 calc R U P H 2
H90F H 0.1477 0.3596 0.0238 0.257 Uiso 0.408(4) 1 calc R U P H 2
C91 C 0.10119(13) 0.55840(15) -0.00471(11) 0.1042(8) Uani 1 1 d . U . . .
C92 C 0.09473(13) 0.51920(15) 0.00255(11) 0.1042(8) Uani 1 1 d . . . . .
C93 C 0.07126(12) 0.49634(16) -0.01510(10) 0.1042(8) Uani 1 1 d . . . . .
H93 H 0.0670 0.4703 -0.0102 0.125 Uiso 1 1 calc R U . . .
C94 C 0.05401(11) 0.51207(13) -0.04007(9) 0.1042(8) Uani 1 1 d D . . . .
C95 C 0.05989(13) 0.55009(15) -0.04606(11) 0.1042(8) Uani 1 1 d . . . . .
H95 H 0.0479 0.5611 -0.0621 0.125 Uiso 1 1 calc R U . . .
C96 C 0.08399(13) 0.57417(15) -0.02861(11) 0.1042(8) Uani 1 1 d . . . . .
C97 C 0.02800(13) 0.48858(15) -0.06092(11) 0.194(2) Uani 0.621(5) 1 d D U P I 1
C98 C 0.0200(3) 0.5105(2) -0.08909(12) 0.194(2) Uani 0.621(5) 1 d D . P I 1
H98A H 0.0084 0.5350 -0.0852 0.291 Uiso 0.621(5) 1 calc R U P I 1
H98B H 0.0424 0.5152 -0.0984 0.291 Uiso 0.621(5) 1 calc R U P I 1
H98C H 0.0040 0.4949 -0.1014 0.291 Uiso 0.621(5) 1 calc R U P I 1
C99 C -0.00764(15) 0.4803(3) -0.04585(15) 0.194(2) Uani 0.621(5) 1 d D . P I 1
H99A H -0.0197 0.5047 -0.0421 0.291 Uiso 0.621(5) 1 calc R U P I 1
H99B H -0.0233 0.4643 -0.0580 0.291 Uiso 0.621(5) 1 calc R U P I 1
H99C H -0.0022 0.4669 -0.0281 0.291 Uiso 0.621(5) 1 calc R U P I 1
C100 C 0.0464(2) 0.44944(16) -0.0666(2) 0.194(2) Uani 0.621(5) 1 d D . P I 1
H10D H 0.0513 0.4361 -0.0487 0.291 Uiso 0.621(5) 1 calc R U P I 1
H10E H 0.0306 0.4336 -0.0788 0.291 Uiso 0.621(5) 1 calc R U P I 1
H10F H 0.0689 0.4539 -0.0758 0.291 Uiso 0.621(5) 1 calc R U P I 1
C97' C 0.02163(14) 0.48904(15) -0.05397(12) 0.194(2) Uani 0.379(5) 1 d D . P I
2
C98' C -0.01231(18) 0.5155(2) -0.0578(3) 0.194(2) Uani 0.379(5) 1 d D . P I 2
H98D H -0.0215 0.5215 -0.0393 0.291 Uiso 0.379(5) 1 calc R U P I 2
H98E H -0.0058 0.5394 -0.0672 0.291 Uiso 0.379(5) 1 calc R U P I 2
H98F H -0.0308 0.5021 -0.0692 0.291 Uiso 0.379(5) 1 calc R U P I 2
C99' C 0.0113(3) 0.45121(18) -0.03835(18) 0.194(2) Uani 0.379(5) 1 d D . P I 2
H99D H 0.0028 0.4576 -0.0197 0.291 Uiso 0.379(5) 1 calc R U P I 2
H99E H -0.0077 0.4379 -0.0493 0.291 Uiso 0.379(5) 1 calc R U P I 2
H99F H 0.0323 0.4345 -0.0363 0.291 Uiso 0.379(5) 1 calc R U P I 2
C10A C 0.0353(3) 0.4802(4) -0.08365(12) 0.194(2) Uani 0.379(5) 1 d D . P I 2
H10G H 0.0415 0.5043 -0.0929 0.291 Uiso 0.379(5) 1 calc R U P I 2
H10H H 0.0564 0.4637 -0.0819 0.291 Uiso 0.379(5) 1 calc R U P I 2
H10I H 0.0165 0.4671 -0.0949 0.291 Uiso 0.379(5) 1 calc R U P I 2
C101 C 0.16328(12) 0.63293(17) -0.04411(9) 0.1009(8) Uani 1 1 d . U . . .
C102 C 0.12897(12) 0.62968(17) -0.05722(9) 0.1009(8) Uani 1 1 d . . . . .
C103 C 0.12421(12) 0.63080(16) -0.08691(9) 0.1009(8) Uani 1 1 d . . . . .
H103 H 0.1007 0.6286 -0.0951 0.121 Uiso 1 1 calc R U . . .
C104 C 0.15339(12) 0.63510(17) -0.10504(6) 0.1009(8) Uani 1 1 d D . . . .
C105 C 0.18797(12) 0.64154(16) -0.09181(9) 0.1009(8) Uani 1 1 d . . . . .
H105 H 0.2079 0.6465 -0.1030 0.121 Uiso 1 1 calc R U . . .
C106 C 0.19264(12) 0.64055(17) -0.06225(9) 0.1009(8) Uani 1 1 d . . . . .
C107 C 0.14980(14) 0.63517(15) -0.13840(10) 0.174(2) Uani 0.549(4) 1 d D U P J
1
C108 C 0.11116(14) 0.6258(3) -0.1498(2) 0.174(2) Uani 0.549(4) 1 d D . P J 1
H10J H 0.1048 0.5996 -0.1443 0.261 Uiso 0.549(4) 1 calc R U P J 1
H10K H 0.0943 0.6440 -0.1419 0.261 Uiso 0.549(4) 1 calc R U P J 1
H10L H 0.1100 0.6279 -0.1704 0.261 Uiso 0.549(4) 1 calc R U P J 1
C109 C 0.17676(17) 0.60491(19) -0.14967(19) 0.174(2) Uani 0.549(4) 1 d D . P J
1
H10M H 0.2010 0.6110 -0.1424 0.261 Uiso 0.549(4) 1 calc R U P J 1
H10N H 0.1701 0.5792 -0.1434 0.261 Uiso 0.549(4) 1 calc R U P J 1
H10O H 0.1760 0.6056 -0.1703 0.261 Uiso 0.549(4) 1 calc R U P J 1
C110 C 0.1585(2) 0.67711(15) -0.1477(2) 0.174(2) Uani 0.549(4) 1 d D . P J 1
H11A H 0.1827 0.6839 -0.1408 0.261 Uiso 0.549(4) 1 calc R U P J 1
H11B H 0.1570 0.6788 -0.1683 0.261 Uiso 0.549(4) 1 calc R U P J 1
H11C H 0.1413 0.6949 -0.1398 0.261 Uiso 0.549(4) 1 calc R U P J 1
C10B C 0.14619(14) 0.63929(15) -0.13795(11) 0.174(2) Uani 0.451(4) 1 d D . P J
2
C10C C 0.18161(15) 0.6416(3) -0.15426(18) 0.174(2) Uani 0.451(4) 1 d D . P J 2
H10P H 0.1960 0.6185 -0.1504 0.261 Uiso 0.451(4) 1 calc R U P J 2
H10Q H 0.1758 0.6433 -0.1745 0.261 Uiso 0.451(4) 1 calc R U P J 2
H10R H 0.1952 0.6644 -0.1481 0.261 Uiso 0.451(4) 1 calc R U P J 2
C10D C 0.1229(2) 0.67581(17) -0.1439(2) 0.174(2) Uani 0.451(4) 1 d D . P J 2
H10S H 0.1367 0.6988 -0.1383 0.261 Uiso 0.451(4) 1 calc R U P J 2
H10T H 0.1162 0.6772 -0.1640 0.261 Uiso 0.451(4) 1 calc R U P J 2
H10U H 0.1013 0.6745 -0.1330 0.261 Uiso 0.451(4) 1 calc R U P J 2
C10E C 0.1259(2) 0.60142(17) -0.1463(2) 0.174(2) Uani 0.451(4) 1 d D . P J 2
H10V H 0.1414 0.5793 -0.1423 0.261 Uiso 0.451(4) 1 calc R U P J 2
H10W H 0.1042 0.5993 -0.1355 0.261 Uiso 0.451(4) 1 calc R U P J 2
H10X H 0.1192 0.6020 -0.1665 0.261 Uiso 0.451(4) 1 calc R U P J 2
C111 C 0.24958(10) 0.57990(12) -0.01567(8) 0.0569(13) Uani 1 1 d . . . . .
C112 C 0.25066(10) 0.59786(12) -0.04215(8) 0.0644(14) Uani 1 1 d . . . . .
C113 C 0.26220(11) 0.57700(14) -0.06626(9) 0.0808(16) Uani 1 1 d . . . . .
H113 H 0.2626 0.5898 -0.0839 0.097 Uiso 1 1 calc R U . . .
C114 C 0.27286(13) 0.53870(13) -0.06463(8) 0.0916(17) Uani 1 1 d D . . . .
C115 C 0.27128(11) 0.52099(14) -0.03871(9) 0.0832(16) Uani 1 1 d . . . . .
H115 H 0.2781 0.4948 -0.0372 0.100 Uiso 1 1 calc R U . . .
C116 C 0.25980(10) 0.54051(13) -0.01391(8) 0.0660(14) Uani 1 1 d . . . . .
C117 C 0.28613(9) 0.51732(10) -0.09080(7) 0.134(3) Uani 1 1 d D . . . .
C118 C 0.32742(15) 0.5248(3) -0.0893(2) 0.160(2) Uani 0.516(4) 1 d D U P K 1
H11D H 0.3379 0.5141 -0.0718 0.241 Uiso 0.516(4) 1 calc R U P K 1
H11E H 0.3383 0.5124 -0.1053 0.241 Uiso 0.516(4) 1 calc R U P K 1
H11F H 0.3319 0.5525 -0.0899 0.241 Uiso 0.516(4) 1 calc R U P K 1
C119 C 0.2805(3) 0.47319(16) -0.0889(2) 0.160(2) Uani 0.516(4) 1 d D . P K 1
H11G H 0.2880 0.4643 -0.0700 0.241 Uiso 0.516(4) 1 calc R U P K 1
H11H H 0.2551 0.4672 -0.0925 0.241 Uiso 0.516(4) 1 calc R U P K 1
H11I H 0.2948 0.4603 -0.1028 0.241 Uiso 0.516(4) 1 calc R U P K 1
C120 C 0.2756(3) 0.5360(3) -0.11933(13) 0.160(2) Uani 0.516(4) 1 d D . P K 1
H12A H 0.2850 0.5206 -0.1346 0.241 Uiso 0.516(4) 1 calc R U P K 1
H12B H 0.2494 0.5372 -0.1216 0.241 Uiso 0.516(4) 1 calc R U P K 1
H12C H 0.2855 0.5620 -0.1200 0.241 Uiso 0.516(4) 1 calc R U P K 1
C11A C 0.3079(2) 0.48026(19) -0.0850(2) 0.160(2) Uani 0.484(4) 1 d D . P K 2
H11J H 0.3149 0.4691 -0.1028 0.241 Uiso 0.484(4) 1 calc R U P K 2
H11K H 0.3294 0.4864 -0.0733 0.241 Uiso 0.484(4) 1 calc R U P K 2
H11L H 0.2933 0.4618 -0.0750 0.241 Uiso 0.484(4) 1 calc R U P K 2
C11B C 0.25152(18) 0.5089(4) -0.10895(18) 0.160(2) Uani 0.484(4) 1 d D . P K 2
H11M H 0.2383 0.5329 -0.1123 0.241 Uiso 0.484(4) 1 calc R U P K 2
H11N H 0.2579 0.4978 -0.1270 0.241 Uiso 0.484(4) 1 calc R U P K 2
H11O H 0.2365 0.4907 -0.0990 0.241 Uiso 0.484(4) 1 calc R U P K 2
C11C C 0.3091(2) 0.5443(2) -0.10902(17) 0.160(2) Uani 0.484(4) 1 d D . P K 2
H11P H 0.2959 0.5682 -0.1131 0.241 Uiso 0.484(4) 1 calc R U P K 2
H11Q H 0.3317 0.5504 -0.0987 0.241 Uiso 0.484(4) 1 calc R U P K 2
H11S H 0.3142 0.5315 -0.1267 0.241 Uiso 0.484(4) 1 calc R U P K 2
C121 C 0.37426(10) 0.97309(11) 0.04484(8) 0.0567(13) Uani 1 1 d . . . . .
C122 C 0.41167(11) 0.98091(12) 0.04351(8) 0.0665(14) Uani 1 1 d . . . . .
C123 C 0.42518(12) 0.99642(14) 0.01848(9) 0.0923(17) Uani 1 1 d . . . . .
H123 H 0.4500 1.0016 0.0179 0.111 Uiso 1 1 calc R U . . .
C124 C 0.40310(12) 1.00450(14) -0.00560(8) 0.0965(17) Uani 1 1 d D . . . .
C125 C 0.36581(12) 0.99657(14) -0.00376(9) 0.0897(17) Uani 1 1 d . . . . .
H125 H 0.3501 1.0016 -0.0195 0.108 Uiso 1 1 calc R U . . .
C126 C 0.35190(11) 0.98170(12) 0.02067(8) 0.0664(14) Uani 1 1 d . . . . .
C127 C 0.41876(9) 1.02131(10) -0.03343(7) 0.128(2) Uani 1 1 d D . . . .
C128 C 0.45988(14) 1.0155(3) -0.03480(18) 0.153(2) Uani 0.669(4) 1 d D U P L 1
H12D H 0.4657 0.9884 -0.0316 0.229 Uiso 0.669(4) 1 calc R U P L 1
H12E H 0.4676 1.0233 -0.0534 0.229 Uiso 0.669(4) 1 calc R U P L 1
H12F H 0.4722 1.0312 -0.0203 0.229 Uiso 0.669(4) 1 calc R U P L 1
C129 C 0.4052(2) 1.06328(15) -0.03816(18) 0.153(2) Uani 0.669(4) 1 d D . P L 1
H12G H 0.3791 1.0640 -0.0369 0.229 Uiso 0.669(4) 1 calc R U P L 1
H12H H 0.4162 1.0801 -0.0237 0.229 Uiso 0.669(4) 1 calc R U P L 1
H12I H 0.4117 1.0721 -0.0568 0.229 Uiso 0.669(4) 1 calc R U P L 1
C130 C 0.4040(2) 0.9958(2) -0.05845(12) 0.153(2) Uani 0.669(4) 1 d D . P L 1
H13A H 0.3778 0.9973 -0.0596 0.229 Uiso 0.669(4) 1 calc R U P L 1
H13B H 0.4135 1.0051 -0.0761 0.229 Uiso 0.669(4) 1 calc R U P L 1
H13C H 0.4113 0.9691 -0.0553 0.229 Uiso 0.669(4) 1 calc R U P L 1
C12A C 0.39105(19) 1.0265(4) -0.05879(15) 0.153(2) Uani 0.331(4) 1 d D . P L 2
H12J H 0.3720 1.0440 -0.0534 0.229 Uiso 0.331(4) 1 calc R U P L 2
H12K H 0.4031 1.0373 -0.0749 0.229 Uiso 0.331(4) 1 calc R U P L 2
H12L H 0.3807 1.0015 -0.0640 0.229 Uiso 0.331(4) 1 calc R U P L 2
C12B C 0.4352(3) 1.06268(16) -0.0273(3) 0.153(2) Uani 0.331(4) 1 d D . P L 2
H12M H 0.4528 1.0611 -0.0115 0.229 Uiso 0.331(4) 1 calc R U P L 2
H12N H 0.4469 1.0720 -0.0440 0.229 Uiso 0.331(4) 1 calc R U P L 2
H12O H 0.4161 1.0805 -0.0225 0.229 Uiso 0.331(4) 1 calc R U P L 2
C12C C 0.44965(18) 0.9934(2) -0.0415(3) 0.153(2) Uani 0.331(4) 1 d D . P L 2
H12P H 0.4667 0.9905 -0.0254 0.229 Uiso 0.331(4) 1 calc R U P L 2
H12Q H 0.4396 0.9682 -0.0466 0.229 Uiso 0.331(4) 1 calc R U P L 2
H12R H 0.4620 1.0040 -0.0575 0.229 Uiso 0.331(4) 1 calc R U P L 2
C131 C 0.27764(10) 0.99916(11) 0.07131(8) 0.0565(13) Uani 1 1 d . . . . .
C132 C 0.28341(11) 1.00513(13) 0.04168(8) 0.0667(14) Uani 1 1 d . . . . .
C133 C 0.27150(11) 1.03819(12) 0.02711(9) 0.0785(15) Uani 1 1 d . . . . .
H133 H 0.2761 1.0405 0.0077 0.094 Uiso 1 1 calc R U . . .
C134 C 0.25363(12) 1.06701(12) 0.03968(9) 0.0836(16) Uani 1 1 d D . . . .
C135 C 0.24879(12) 1.06281(12) 0.06938(9) 0.0788(16) Uani 1 1 d . . . . .
H135 H 0.2372 1.0829 0.0790 0.095 Uiso 1 1 calc R U . . .
C136 C 0.26029(10) 1.03087(12) 0.08464(8) 0.0617(14) Uani 1 1 d . . . . .
C137 C 0.23715(9) 1.10323(10) 0.02474(7) 0.114(2) Uani 1 1 d D . . . .
C138 C 0.2527(2) 1.14093(16) 0.03801(16) 0.147(2) Uani 0.658(4) 1 d D U P M 1
H13D H 0.2484 1.1413 0.0582 0.221 Uiso 0.658(4) 1 calc R U P M 1
H13E H 0.2785 1.1421 0.0353 0.221 Uiso 0.658(4) 1 calc R U P M 1
H13F H 0.2410 1.1631 0.0289 0.221 Uiso 0.658(4) 1 calc R U P M 1
C139 C 0.19579(14) 1.1057(2) 0.02625(19) 0.147(2) Uani 0.658(4) 1 d D . P M 1
H13G H 0.1893 1.1068 0.0460 0.221 Uiso 0.658(4) 1 calc R U P M 1
H13H H 0.1871 1.1288 0.0164 0.221 Uiso 0.658(4) 1 calc R U P M 1
H13I H 0.1849 1.0829 0.0173 0.221 Uiso 0.658(4) 1 calc R U P M 1
C140 C 0.2434(2) 1.1015(2) -0.00721(11) 0.147(2) Uani 0.658(4) 1 d D . P M 1
H14A H 0.2691 1.0999 -0.0102 0.221 Uiso 0.658(4) 1 calc R U P M 1
H14B H 0.2315 1.0788 -0.0154 0.221 Uiso 0.658(4) 1 calc R U P M 1
H14C H 0.2337 1.1247 -0.0163 0.221 Uiso 0.658(4) 1 calc R U P M 1
C13A C 0.2123(2) 1.1289(2) 0.04301(16) 0.147(2) Uani 0.342(4) 1 d D . P M 2
H13J H 0.1925 1.1133 0.0496 0.221 Uiso 0.342(4) 1 calc R U P M 2
H13K H 0.2263 1.1390 0.0593 0.221 Uiso 0.342(4) 1 calc R U P M 2
H13L H 0.2028 1.1503 0.0316 0.221 Uiso 0.342(4) 1 calc R U P M 2
C13B C 0.26881(17) 1.1274(3) 0.0141(2) 0.147(2) Uani 0.342(4) 1 d D . P M 2
H13M H 0.2595 1.1505 0.0046 0.221 Uiso 0.342(4) 1 calc R U P M 2
H13N H 0.2846 1.1349 0.0302 0.221 Uiso 0.342(4) 1 calc R U P M 2
H13O H 0.2823 1.1121 0.0009 0.221 Uiso 0.342(4) 1 calc R U P M 2
C13C C 0.2139(2) 1.0874(3) -0.00085(14) 0.147(2) Uani 0.342(4) 1 d D . P M 2
H13P H 0.1941 1.0722 0.0061 0.221 Uiso 0.342(4) 1 calc R U P M 2
H13Q H 0.2044 1.1089 -0.0121 0.221 Uiso 0.342(4) 1 calc R U P M 2
H13R H 0.2288 1.0711 -0.0125 0.221 Uiso 0.342(4) 1 calc R U P M 2
C141 C 0.32307(11) 1.02837(12) 0.14734(8) 0.0608(14) Uani 1 1 d . . . . .
C142 C 0.29327(11) 1.05215(12) 0.13730(8) 0.0642(14) Uani 1 1 d . . . . .
C143 C 0.29403(13) 1.09262(13) 0.13827(9) 0.0816(16) Uani 1 1 d . . . . .
H143 H 0.2736 1.1066 0.1317 0.098 Uiso 1 1 calc R U . . .
C144 C 0.32520(14) 1.11334(10) 0.14907(10) 0.0907(18) Uani 1 1 d D . . . .
C145 C 0.35447(12) 1.09140(13) 0.15894(9) 0.0836(17) Uani 1 1 d . . . . .
H145 H 0.3754 1.1042 0.1660 0.100 Uiso 1 1 calc R U . . .
C146 C 0.35391(11) 1.05027(12) 0.15869(8) 0.0663(14) Uani 1 1 d . . . . .
C147 C 0.32640(9) 1.15827(11) 0.14953(7) 0.136(3) Uani 1 1 d D . . . .
C148 C 0.3268(5) 1.1653(4) 0.18208(13) 0.180(3) Uani 0.344(5) 1 d D . P N 1
H14D H 0.3469 1.1512 0.1911 0.271 Uiso 0.344(5) 1 calc R U P N 1
H14E H 0.3296 1.1928 0.1859 0.271 Uiso 0.344(5) 1 calc R U P N 1
H14F H 0.3043 1.1562 0.1895 0.271 Uiso 0.344(5) 1 calc R U P N 1
C149 C 0.36357(18) 1.1706(4) 0.1387(3) 0.180(3) Uani 0.344(5) 1 d D . P N 1
H14G H 0.3827 1.1585 0.1503 0.271 Uiso 0.344(5) 1 calc R U P N 1
H14H H 0.3654 1.1625 0.1191 0.271 Uiso 0.344(5) 1 calc R U P N 1
H14I H 0.3659 1.1986 0.1399 0.271 Uiso 0.344(5) 1 calc R U P N 1
C150 C 0.2967(2) 1.1779(3) 0.1306(2) 0.180(3) Uani 0.344(5) 1 d D . P N 1
H15A H 0.2731 1.1705 0.1371 0.271 Uiso 0.344(5) 1 calc R U P N 1
H15B H 0.2993 1.2059 0.1319 0.271 Uiso 0.344(5) 1 calc R U P N 1
H15C H 0.2988 1.1697 0.1111 0.271 Uiso 0.344(5) 1 calc R U P N 1
C14A C 0.36308(16) 1.1770(2) 0.1587(2) 0.180(3) Uani 0.656(5) 1 d D . P N 2
H14J H 0.3698 1.1691 0.1780 0.271 Uiso 0.656(5) 1 calc R U P N 2
H14K H 0.3815 1.1685 0.1460 0.271 Uiso 0.656(5) 1 calc R U P N 2
H14L H 0.3609 1.2050 0.1579 0.271 Uiso 0.656(5) 1 calc R U P N 2
C14B C 0.29823(18) 1.1734(2) 0.17045(15) 0.180(3) Uani 0.656(5) 1 d D . P N 2
H14M H 0.3041 1.1634 0.1893 0.271 Uiso 0.656(5) 1 calc R U P N 2
H14N H 0.2988 1.2015 0.1709 0.271 Uiso 0.656(5) 1 calc R U P N 2
H14O H 0.2743 1.1646 0.1642 0.271 Uiso 0.656(5) 1 calc R U P N 2
C14C C 0.3190(3) 1.1729(2) 0.11897(12) 0.180(3) Uani 0.656(5) 1 d D . P N 2
H14P H 0.3196 1.2010 0.1188 0.271 Uiso 0.656(5) 1 calc R U P N 2
H14Q H 0.3374 1.1628 0.1068 0.271 Uiso 0.656(5) 1 calc R U P N 2
H14R H 0.2954 1.1640 0.1121 0.271 Uiso 0.656(5) 1 calc R U P N 2
C151 C 0.41739(12) 1.00300(14) 0.12073(10) 0.0893(7) Uani 1 1 d . . . . .
C152 C 0.42241(12) 1.03084(14) 0.14263(10) 0.0893(7) Uani 1 1 d . . . . .
C153 C 0.45088(11) 1.05708(14) 0.14313(10) 0.0893(7) Uani 1 1 d . . . . .
H153 H 0.4536 1.0743 0.1585 0.107 Uiso 1 1 calc R U . . .
C154 C 0.47568(10) 1.05888(11) 0.12161(10) 0.0893(7) Uani 1 1 d D . . . .
C155 C 0.47087(12) 1.03124(13) 0.09971(10) 0.0893(7) Uani 1 1 d . . . . .
H155 H 0.4870 1.0312 0.0849 0.107 Uiso 1 1 calc R U . . .
C156 C 0.44294(12) 1.00375(14) 0.09924(10) 0.0893(7) Uani 1 1 d . . . . .
C157 C 0.50561(13) 1.08981(14) 0.12204(11) 0.167(2) Uani 0.621(4) 1 d D U P O 1
C158 C 0.53173(19) 1.0862(3) 0.09801(14) 0.167(2) Uani 0.621(4) 1 d D U P O 1
H15D H 0.5188 1.0906 0.0800 0.250 Uiso 0.621(4) 1 calc R U P O 1
H15E H 0.5508 1.1054 0.1006 0.250 Uiso 0.621(4) 1 calc R U P O 1
H15F H 0.5422 1.0604 0.0982 0.250 Uiso 0.621(4) 1 calc R U P O 1
C159 C 0.4893(2) 1.13064(16) 0.1231(2) 0.167(2) Uani 0.621(4) 1 d D . P O 1
H15G H 0.4747 1.1353 0.1058 0.250 Uiso 0.621(4) 1 calc R U P O 1
H15H H 0.4742 1.1327 0.1393 0.250 Uiso 0.621(4) 1 calc R U P O 1
H15I H 0.5085 1.1497 0.1247 0.250 Uiso 0.621(4) 1 calc R U P O 1
C160 C 0.5284(2) 1.0826(3) 0.14919(13) 0.167(2) Uani 0.621(4) 1 d D . P O 1
H16A H 0.5133 1.0844 0.1654 0.250 Uiso 0.621(4) 1 calc R U P O 1
H16B H 0.5390 1.0568 0.1485 0.250 Uiso 0.621(4) 1 calc R U P O 1
H16C H 0.5475 1.1018 0.1509 0.250 Uiso 0.621(4) 1 calc R U P O 1
C15A C 0.50753(14) 1.08824(15) 0.12427(11) 0.167(2) Uani 0.379(4) 1 d D . P O 2
C15B C 0.5023(4) 1.1139(2) 0.09740(13) 0.167(2) Uani 0.379(4) 1 d D . P O 2
H15J H 0.4805 1.1293 0.0988 0.250 Uiso 0.379(4) 1 calc R U P O 2
H15K H 0.5229 1.1311 0.0959 0.250 Uiso 0.379(4) 1 calc R U P O 2
H15L H 0.5002 1.0975 0.0807 0.250 Uiso 0.379(4) 1 calc R U P O 2
C15C C 0.54203(17) 1.0635(2) 0.1227(3) 0.167(2) Uani 0.379(4) 1 d D . P O 2
H15M H 0.5449 1.0476 0.1396 0.250 Uiso 0.379(4) 1 calc R U P O 2
H15N H 0.5401 1.0469 0.1061 0.250 Uiso 0.379(4) 1 calc R U P O 2
H15O H 0.5628 1.0804 0.1213 0.250 Uiso 0.379(4) 1 calc R U P O 2
C15D C 0.5104(4) 1.1140(2) 0.15124(13) 0.167(2) Uani 0.379(4) 1 d D . P O 2
H15P H 0.4888 1.1297 0.1523 0.250 Uiso 0.379(4) 1 calc R U P O 2
H15Q H 0.5130 1.0977 0.1680 0.250 Uiso 0.379(4) 1 calc R U P O 2
H15R H 0.5313 1.1309 0.1503 0.250 Uiso 0.379(4) 1 calc R U P O 2
C161 C 0.50183(11) 0.92786(12) 0.37633(8) 0.0638(14) Uani 1 1 d . . . . .
C162 C 0.52046(12) 0.94478(13) 0.35431(9) 0.0727(15) Uani 1 1 d . . . . .
C163 C 0.53208(13) 0.98210(13) 0.35349(10) 0.0976(19) Uani 1 1 d . . . . .
H163 H 0.5446 0.9908 0.3377 0.117 Uiso 1 1 calc R U . . .
C164 C 0.52569(15) 1.00809(10) 0.37599(12) 0.124(2) Uani 1 1 d D . . . .
C165 C 0.50592(14) 0.99164(15) 0.39874(10) 0.109(2) Uani 1 1 d . . . . .
H165 H 0.5002 1.0077 0.4141 0.131 Uiso 1 1 calc R U . . .
C166 C 0.49501(12) 0.95323(12) 0.39903(9) 0.0727(15) Uani 1 1 d . . . . .
C167 C 0.53990(14) 1.05100(14) 0.37667(12) 0.184(2) Uani 0.548(4) 1 d D . P P 1
C168 C 0.5275(3) 1.0761(2) 0.40153(15) 0.184(2) Uani 0.548(4) 1 d D U P P 1
H16D H 0.5375 1.0656 0.4193 0.275 Uiso 0.548(4) 1 calc R U P P 1
H16E H 0.5358 1.1025 0.3992 0.275 Uiso 0.548(4) 1 calc R U P P 1
H16F H 0.5013 1.0758 0.4017 0.275 Uiso 0.548(4) 1 calc R U P P 1
C169 C 0.5220(3) 1.0711(3) 0.35051(15) 0.184(2) Uani 0.548(4) 1 d D . P P 1
H16G H 0.5283 1.0573 0.3334 0.275 Uiso 0.548(4) 1 calc R U P P 1
H16H H 0.4960 1.0710 0.3521 0.275 Uiso 0.548(4) 1 calc R U P P 1
H16I H 0.5305 1.0977 0.3495 0.275 Uiso 0.548(4) 1 calc R U P P 1
C170 C 0.58158(15) 1.0518(3) 0.3751(3) 0.184(2) Uani 0.548(4) 1 d D . P P 1
H17A H 0.5925 1.0391 0.3917 0.275 Uiso 0.548(4) 1 calc R U P P 1
H17B H 0.5886 1.0384 0.3581 0.275 Uiso 0.548(4) 1 calc R U P P 1
H17C H 0.5898 1.0785 0.3745 0.275 Uiso 0.548(4) 1 calc R U P P 1
C16A C 0.54007(14) 1.05066(15) 0.37820(11) 0.184(2) Uani 0.452(4) 1 d D . P P 2
C16B C 0.50723(19) 1.0776(2) 0.3800(3) 0.184(2) Uani 0.452(4) 1 d D . P P 2
H16J H 0.4936 1.0706 0.3963 0.275 Uiso 0.452(4) 1 calc R U P P 2
H16K H 0.5154 1.1043 0.3819 0.275 Uiso 0.452(4) 1 calc R U P P 2
H16L H 0.4920 1.0750 0.3628 0.275 Uiso 0.452(4) 1 calc R U P P 2
C16C C 0.5649(3) 1.0560(4) 0.40508(15) 0.184(2) Uani 0.452(4) 1 d D . P P 2
H16M H 0.5857 1.0390 0.4040 0.275 Uiso 0.452(4) 1 calc R U P P 2
H16N H 0.5730 1.0828 0.4063 0.275 Uiso 0.452(4) 1 calc R U P P 2
H16O H 0.5516 1.0496 0.4218 0.275 Uiso 0.452(4) 1 calc R U P P 2
C16D C 0.5610(3) 1.0628(3) 0.35204(15) 0.184(2) Uani 0.452(4) 1 d D . P P 2
H16P H 0.5819 1.0462 0.3504 0.275 Uiso 0.452(4) 1 calc R U P P 2
H16Q H 0.5454 1.0603 0.3351 0.275 Uiso 0.452(4) 1 calc R U P P 2
H16R H 0.5688 1.0896 0.3542 0.275 Uiso 0.452(4) 1 calc R U P P 2
C171 C 0.50869(10) 0.87333(12) 0.44883(7) 0.0543(13) Uani 1 1 d . . . . .
C172 C 0.50267(10) 0.91272(12) 0.45141(8) 0.0581(13) Uani 1 1 d . . . . .
C173 C 0.52124(12) 0.93440(14) 0.47266(9) 0.0859(17) Uani 1 1 d . . . . .
H173 H 0.5165 0.9611 0.4740 0.103 Uiso 1 1 calc R U . . .
C174 C 0.54633(12) 0.91784(13) 0.49170(8) 0.0858(17) Uani 1 1 d D . . . .
C175 C 0.55121(12) 0.87783(13) 0.48951(9) 0.0791(16) Uani 1 1 d . . . . .
H175 H 0.5674 0.8655 0.5025 0.095 Uiso 1 1 calc R U . . .
C176 C 0.53289(10) 0.85506(12) 0.46873(8) 0.0617(14) Uani 1 1 d . . . . .
C177 C 0.56641(9) 0.94329(10) 0.51405(7) 0.126(2) Uani 1 1 d D . . . .
C178 C 0.54481(17) 0.9404(3) 0.54097(11) 0.156(2) Uani 0.619(4) 1 d D U P Q 1
H17D H 0.5206 0.9502 0.5371 0.235 Uiso 0.619(4) 1 calc R U P Q 1
H17E H 0.5436 0.9135 0.5469 0.235 Uiso 0.619(4) 1 calc R U P Q 1
H17F H 0.5566 0.9557 0.5560 0.235 Uiso 0.619(4) 1 calc R U P Q 1
C179 C 0.60508(13) 0.9280(2) 0.51921(18) 0.156(2) Uani 0.619(4) 1 d D . P Q 1
H17G H 0.6181 0.9302 0.5018 0.235 Uiso 0.619(4) 1 calc R U P Q 1
H17H H 0.6173 0.9432 0.5341 0.235 Uiso 0.619(4) 1 calc R U P Q 1
H17I H 0.6043 0.9010 0.5250 0.235 Uiso 0.619(4) 1 calc R U P Q 1
C180 C 0.5668(2) 0.98752(14) 0.50568(17) 0.156(2) Uani 0.619(4) 1 d D . P Q 1
H18D H 0.5802 0.9909 0.4886 0.235 Uiso 0.619(4) 1 calc R U P Q 1
H18E H 0.5421 0.9965 0.5022 0.235 Uiso 0.619(4) 1 calc R U P Q 1
H18F H 0.5781 1.0024 0.5211 0.235 Uiso 0.619(4) 1 calc R U P Q 1
C17A C 0.5448(3) 0.9744(2) 0.5288(2) 0.156(2) Uani 0.381(4) 1 d D . P Q 2
H17J H 0.5324 0.9907 0.5147 0.235 Uiso 0.381(4) 1 calc R U P Q 2
H17K H 0.5272 0.9622 0.5406 0.235 Uiso 0.381(4) 1 calc R U P Q 2
H17L H 0.5610 0.9903 0.5407 0.235 Uiso 0.381(4) 1 calc R U P Q 2
C17B C 0.5860(3) 0.9176(3) 0.53617(17) 0.156(2) Uani 0.381(4) 1 d D . P Q 2
H17M H 0.5997 0.8978 0.5266 0.235 Uiso 0.381(4) 1 calc R U P Q 2
H17N H 0.6023 0.9333 0.5480 0.235 Uiso 0.381(4) 1 calc R U P Q 2
H17O H 0.5684 0.9052 0.5479 0.235 Uiso 0.381(4) 1 calc R U P Q 2
C17C C 0.60059(18) 0.9576(4) 0.5001(2) 0.156(2) Uani 0.381(4) 1 d D . P Q 2
H17P H 0.6125 0.9358 0.4913 0.235 Uiso 0.381(4) 1 calc R U P Q 2
H17Q H 0.5941 0.9768 0.4858 0.235 Uiso 0.381(4) 1 calc R U P Q 2
H17R H 0.6169 0.9691 0.5144 0.235 Uiso 0.381(4) 1 calc R U P Q 2
C181 C 0.57328(10) 0.79488(11) 0.41838(8) 0.0530(13) Uani 1 1 d . . . . .
C182 C 0.57675(10) 0.79611(11) 0.44796(8) 0.0503(12) Uani 1 1 d . . . . .
C183 C 0.61036(10) 0.78923(11) 0.46185(8) 0.0595(13) Uani 1 1 d . . . . .
H183 H 0.6121 0.7896 0.4818 0.071 Uiso 1 1 calc R U . . .
C184 C 0.64122(9) 0.78190(12) 0.44692(8) 0.0626(14) Uani 1 1 d D . . . .
C185 C 0.63772(10) 0.78033(11) 0.41738(8) 0.0577(13) Uani 1 1 d . . . . .
H185 H 0.6581 0.7750 0.4069 0.069 Uiso 1 1 calc R U . . .
C186 C 0.60422(10) 0.78659(11) 0.40304(8) 0.0529(12) Uani 1 1 d . . . . .
C187 C 0.67780(9) 0.77371(11) 0.46164(7) 0.0861(17) Uani 1 1 d D . . . .
C188 C 0.67683(17) 0.7743(2) 0.49386(9) 0.1851(18) Uani 1 1 d D U . . .
H18G H 0.6597 0.7551 0.5000 0.278 Uiso 1 1 calc R U . . .
H18H H 0.7007 0.7684 0.5020 0.278 Uiso 1 1 calc R U . . .
H18I H 0.6695 0.7999 0.5001 0.278 Uiso 1 1 calc R U . . .
C189 C 0.70517(14) 0.80452(16) 0.45482(14) 0.1851(18) Uani 1 1 d D . . . .
H18J H 0.6965 0.8297 0.4608 0.278 Uiso 1 1 calc R U . . .
H18K H 0.7280 0.7988 0.4648 0.278 Uiso 1 1 calc R U . . .
H18L H 0.7085 0.8049 0.4345 0.278 Uiso 1 1 calc R U . . .
C190 C 0.69355(15) 0.73573(15) 0.45158(13) 0.1851(18) Uani 1 1 d D . . . .
H19D H 0.6771 0.7147 0.4554 0.278 Uiso 1 1 calc R U . . .
H19E H 0.6971 0.7372 0.4313 0.278 Uiso 1 1 calc R U . . .
H19F H 0.7166 0.7311 0.4616 0.278 Uiso 1 1 calc R U . . .
C191 C 0.56755(10) 0.85014(12) 0.34468(7) 0.0555(13) Uani 1 1 d . . . . .
C192 C 0.60038(10) 0.83203(12) 0.35271(8) 0.0574(13) Uani 1 1 d . . . . .
C193 C 0.63324(11) 0.85113(12) 0.35001(9) 0.0745(15) Uani 1 1 d . . . . .
H193 H 0.6549 0.8382 0.3551 0.089 Uiso 1 1 calc R U . . .
C194 C 0.63438(10) 0.88928(12) 0.33988(10) 0.0822(17) Uani 1 1 d D . . . .
C195 C 0.60217(11) 0.90637(14) 0.33180(9) 0.0836(17) Uani 1 1 d . . . . .
H195 H 0.6025 0.9315 0.3241 0.100 Uiso 1 1 calc R U . . .
C196 C 0.56908(11) 0.88827(12) 0.33453(8) 0.0630(14) Uani 1 1 d . . . . .
C197 C 0.67062(10) 0.91074(10) 0.33606(7) 0.133(2) Uani 1 1 d D . . . .
C198 C 0.70356(17) 0.8895(2) 0.34966(17) 0.166(2) Uani 0.543(4) 1 d D U P R 1
H19G H 0.7253 0.9044 0.3465 0.249 Uiso 0.543(4) 1 calc R U P R 1
H19H H 0.7005 0.8867 0.3699 0.249 Uiso 0.543(4) 1 calc R U P R 1
H19I H 0.7057 0.8640 0.3411 0.249 Uiso 0.543(4) 1 calc R U P R 1
C199 C 0.6670(3) 0.95297(15) 0.34775(18) 0.166(2) Uani 0.543(4) 1 d D . P R 1
H19J H 0.6460 0.9653 0.3387 0.249 Uiso 0.543(4) 1 calc R U P R 1
H19K H 0.6643 0.9521 0.3681 0.249 Uiso 0.543(4) 1 calc R U P R 1
H19L H 0.6885 0.9677 0.3437 0.249 Uiso 0.543(4) 1 calc R U P R 1
C200 C 0.6749(3) 0.9135(3) 0.30342(10) 0.166(2) Uani 0.543(4) 1 d D . P R 1
H20D H 0.6542 0.9268 0.2948 0.249 Uiso 0.543(4) 1 calc R U P R 1
H20E H 0.6967 0.9277 0.2996 0.249 Uiso 0.543(4) 1 calc R U P R 1
H20F H 0.6764 0.8876 0.2955 0.249 Uiso 0.543(4) 1 calc R U P R 1
C19A C 0.6955(2) 0.8838(2) 0.3199(2) 0.166(2) Uani 0.457(4) 1 d D . P R 2
H19M H 0.6976 0.8590 0.3296 0.249 Uiso 0.457(4) 1 calc R U P R 2
H19N H 0.6855 0.8798 0.3007 0.249 Uiso 0.457(4) 1 calc R U P R 2
H19O H 0.7192 0.8955 0.3190 0.249 Uiso 0.457(4) 1 calc R U P R 2
C19B C 0.6671(4) 0.94993(18) 0.3209(2) 0.166(2) Uani 0.457(4) 1 d D . P R 2
H19P H 0.6513 0.9667 0.3313 0.249 Uiso 0.457(4) 1 calc R U P R 2
H19Q H 0.6907 0.9618 0.3201 0.249 Uiso 0.457(4) 1 calc R U P R 2
H19R H 0.6570 0.9461 0.3018 0.249 Uiso 0.457(4) 1 calc R U P R 2
C19C C 0.6874(3) 0.9141(4) 0.36673(13) 0.166(2) Uani 0.457(4) 1 d D . P R 2
H19S H 0.6890 0.8885 0.3753 0.249 Uiso 0.457(4) 1 calc R U P R 2
H19T H 0.7113 0.9253 0.3661 0.249 Uiso 0.457(4) 1 calc R U P R 2
H19U H 0.6722 0.9306 0.3780 0.249 Uiso 0.457(4) 1 calc R U P R 2
C201 C 0.43240(11) 0.54151(13) 0.13072(8) 0.0662(14) Uani 1 1 d . . . . .
C202 C 0.39804(10) 0.54668(13) 0.11841(8) 0.0723(15) Uani 1 1 d . . . . .
H202 H 0.3786 0.5317 0.1245 0.087 Uiso 1 1 calc R U . . .
C203 C 0.39244(10) 0.57435(13) 0.09684(8) 0.0677(15) Uani 1 1 d . . . . .
C204 C 0.42204(11) 0.59509(13) 0.08666(8) 0.0689(15) Uani 1 1 d . . . . .
H204 H 0.4187 0.6126 0.0715 0.083 Uiso 1 1 calc R U . . .
C205 C 0.45638(10) 0.58946(12) 0.09927(8) 0.0596(13) Uani 1 1 d . . . . .
C206 C 0.46124(11) 0.56340(12) 0.12142(8) 0.0637(14) Uani 1 1 d . . . . .
H206 H 0.4843 0.5604 0.1303 0.076 Uiso 1 1 calc R U . . .
C207 C 0.43874(12) 0.51305(13) 0.15595(8) 0.0700(15) Uani 1 1 d . . . . .
C208 C 0.48752(10) 0.61583(11) 0.09047(8) 0.0573(13) Uani 1 1 d . . . . .
C209 C 0.31135(11) 0.58632(13) 0.04518(9) 0.0737(15) Uani 1 1 d . . . . .
H209 H 0.3068 0.5870 0.0254 0.088 Uiso 1 1 calc R U . . .
C210 C 0.34738(11) 0.58348(14) 0.05512(9) 0.0806(17) Uani 1 1 d . . . . .
H210 H 0.3662 0.5827 0.0423 0.097 Uiso 1 1 calc R U . . .
C211 C 0.35499(11) 0.58180(14) 0.08468(8) 0.0755(16) Uani 1 1 d . . . . .
C212 C 0.32565(11) 0.58746(14) 0.10220(9) 0.0813(17) Uani 1 1 d . . . . .
H212 H 0.3297 0.5891 0.1220 0.098 Uiso 1 1 calc R U . . .
C213 C 0.28980(11) 0.59075(13) 0.09029(8) 0.0739(16) Uani 1 1 d . . . . .
H213 H 0.2707 0.5948 0.1024 0.089 Uiso 1 1 calc R U . . .
C214 C 0.41818(11) 0.76477(12) 0.05337(8) 0.0644(14) Uani 1 1 d . . . . .
C215 C 0.38909(11) 0.74028(12) 0.04529(9) 0.0703(15) Uani 1 1 d . . . . .
H215 H 0.3934 0.7137 0.0425 0.084 Uiso 1 1 calc R U . . .
C216 C 0.35320(11) 0.75484(12) 0.04120(9) 0.0712(15) Uani 1 1 d . . . . .
C217 C 0.34876(12) 0.79471(13) 0.04404(10) 0.0856(17) Uani 1 1 d . . . . .
H217 H 0.3256 0.8050 0.0402 0.103 Uiso 1 1 calc R U . . .
C218 C 0.37648(10) 0.82071(9) 0.05231(8) 0.0765(16) Uani 1 1 d D . . . .
C219 C 0.41135(11) 0.80453(12) 0.05705(9) 0.0757(16) Uani 1 1 d . . . . .
H219 H 0.4306 0.8209 0.0629 0.091 Uiso 1 1 calc R U . . .
C220 C 0.45708(10) 0.74897(12) 0.05904(8) 0.0600(14) Uani 1 1 d . . . . .
C222 C 0.26058(12) 0.70923(15) 0.03915(10) 0.0964(19) Uani 1 1 d . . . . .
H222 H 0.2386 0.7130 0.0480 0.116 Uiso 1 1 calc R U . . .
C223 C 0.28876(13) 0.73336(15) 0.04673(11) 0.109(2) Uani 1 1 d . . . . .
H223 H 0.2853 0.7530 0.0602 0.131 Uiso 1 1 calc R U . . .
C224 C 0.32296(10) 0.72941(13) 0.03470(9) 0.0755(15) Uani 1 1 d . . . . .
C225 C 0.32509(12) 0.69727(14) 0.01751(12) 0.110(2) Uani 1 1 d . . . . .
H225 H 0.3475 0.6905 0.0104 0.132 Uiso 1 1 calc R U . . .
C226 C 0.29434(12) 0.67390(14) 0.01018(11) 0.0975(19) Uani 1 1 d . . . . .
H226 H 0.2972 0.6528 -0.0021 0.117 Uiso 1 1 calc R U . . .
C227 C 0.50309(10) 0.82780(12) 0.16075(8) 0.0619(14) Uani 1 1 d . . . . .
C228 C 0.47981(11) 0.85496(12) 0.14861(8) 0.0672(14) Uani 1 1 d . . . . .
H228 H 0.4789 0.8584 0.1288 0.081 Uiso 1 1 calc R U . . .
C229 C 0.45738(11) 0.87756(12) 0.16538(8) 0.0699(15) Uani 1 1 d . . . . .
C230 C 0.45742(11) 0.87084(13) 0.19448(8) 0.0774(15) Uani 1 1 d . . . . .
H230 H 0.4423 0.8857 0.2057 0.093 Uiso 1 1 calc R U . . .
C231 C 0.47924(12) 0.84284(13) 0.20711(8) 0.0765(16) Uani 1 1 d . . . . .
C232 C 0.50364(11) 0.82185(13) 0.19044(8) 0.0699(15) Uani 1 1 d . . . . .
H232 H 0.5200 0.8042 0.1991 0.084 Uiso 1 1 calc R U . . .
C233 C 0.52548(10) 0.80266(11) 0.14189(8) 0.0558(13) Uani 1 1 d . . . . .
C234 C 0.43234(11) 0.90592(12) 0.15103(8) 0.0694(14) Uani 1 1 d . . . . .
C235 C 0.51154(12) 0.83332(13) 0.28417(8) 0.0784(16) Uani 1 1 d . . . . .
H235 H 0.5337 0.8310 0.2945 0.094 Uiso 1 1 calc R U . . .
C236 C 0.51194(12) 0.83297(13) 0.25444(8) 0.0821(17) Uani 1 1 d . . . . .
H236 H 0.5337 0.8296 0.2452 0.099 Uiso 1 1 calc R U . . .
C237 C 0.48005(12) 0.83761(13) 0.23896(8) 0.0719(15) Uani 1 1 d . . . . .
C238 C 0.44829(11) 0.83867(14) 0.25329(8) 0.0815(17) Uani 1 1 d . . . . .
H238 H 0.4257 0.8394 0.2435 0.098 Uiso 1 1 calc R U . . .
C239 C 0.45105(12) 0.83857(14) 0.28326(8) 0.0809(17) Uani 1 1 d . . . . .
H239 H 0.4295 0.8398 0.2930 0.097 Uiso 1 1 calc R U . . .
C240 C 0.54269(11) 0.65510(12) 0.20432(8) 0.0624(14) Uani 1 1 d . . . . .
C241 C 0.53310(11) 0.61669(12) 0.20796(8) 0.0690(15) Uani 1 1 d . . . . .
H241 H 0.5340 0.5994 0.1926 0.083 Uiso 1 1 calc R U . . .
C242 C 0.52210(13) 0.60327(12) 0.23400(8) 0.0734(15) Uani 1 1 d . . . . .
C243 C 0.52034(13) 0.62818(12) 0.25683(8) 0.0794(17) Uani 1 1 d . . . . .
H243 H 0.5118 0.6191 0.2741 0.095 Uiso 1 1 calc R U . . .
C244 C 0.53116(13) 0.66677(12) 0.25442(8) 0.0725(15) Uani 1 1 d . . . . .
C245 C 0.54209(11) 0.67994(12) 0.22784(8) 0.0677(14) Uani 1 1 d . . . . .
H245 H 0.5491 0.7060 0.2258 0.081 Uiso 1 1 calc R U . . .
C246 C 0.55377(10) 0.66881(12) 0.17492(8) 0.0587(13) Uani 1 1 d . . . . .
C247 C 0.51139(14) 0.56026(14) 0.23519(9) 0.0881(18) Uani 1 1 d . . . . .
C248 C 0.50262(12) 0.71811(14) 0.32166(9) 0.0876(17) Uani 1 1 d . . . . .
H248 H 0.4848 0.7153 0.3351 0.105 Uiso 1 1 calc R U . . .
C249 C 0.50252(12) 0.69261(13) 0.29901(8) 0.0850(16) Uani 1 1 d . . . . .
H249 H 0.4843 0.6737 0.2973 0.102 Uiso 1 1 calc R U . . .
C250 C 0.52885(12) 0.69431(13) 0.27869(8) 0.0720(15) Uani 1 1 d . . . . .
C251 C 0.55402(12) 0.72443(13) 0.28247(9) 0.0814(16) Uani 1 1 d . . . . .
H251 H 0.5720 0.7278 0.2692 0.098 Uiso 1 1 calc R U . . .
C252 C 0.55264(12) 0.74997(13) 0.30610(8) 0.0740(15) Uani 1 1 d . . . . .
H252 H 0.5702 0.7695 0.3082 0.089 Uiso 1 1 calc R U . . .
C253 C 0.19999(10) 0.52860(13) 0.12840(9) 0.0703(15) Uani 1 1 d . . . . .
C254 C 0.17140(11) 0.51982(13) 0.14536(8) 0.0723(15) Uani 1 1 d . . . . .
H254 H 0.1478 0.5233 0.1377 0.087 Uiso 1 1 calc R U . . .
C255 C 0.17575(10) 0.50628(13) 0.17284(9) 0.0669(15) Uani 1 1 d . . . . .
C256 C 0.21089(11) 0.50113(14) 0.18442(9) 0.0831(17) Uani 1 1 d . . . . .
H256 H 0.2142 0.4904 0.2027 0.100 Uiso 1 1 calc R U . . .
C257 C 0.24182(11) 0.51181(15) 0.16906(9) 0.0845(17) Uani 1 1 d . . . . .
C258 C 0.23438(11) 0.52470(13) 0.14079(9) 0.0828(17) Uani 1 1 d . . . . .
H258 H 0.2541 0.5310 0.1298 0.099 Uiso 1 1 calc R U . . .
C259 C 0.19467(11) 0.54228(13) 0.09819(9) 0.0693(15) Uani 1 1 d . . . . .
C260 C 0.14520(11) 0.49443(13) 0.19129(9) 0.0715(15) Uani 1 1 d . . . . .
C261 C 0.32380(11) 0.47129(16) 0.20978(10) 0.1016(8) Uani 1 1 d . . . . .
H261 H 0.3286 0.4517 0.2233 0.122 Uiso 1 1 calc R U . . .
C262 C 0.28799(12) 0.47800(15) 0.20061(10) 0.1016(8) Uani 1 1 d . . . . .
H262 H 0.2695 0.4631 0.2082 0.122 Uiso 1 1 calc R U . . .
C263 C 0.27948(12) 0.50544(16) 0.18103(11) 0.1016(8) Uani 1 1 d . . . . .
C264 C 0.30753(11) 0.53166(16) 0.17482(10) 0.1016(8) Uani 1 1 d . . . . .
H264 H 0.3025 0.5540 0.1639 0.122 Uiso 1 1 calc R U . . .
C265 C 0.34337(12) 0.52396(15) 0.18524(10) 0.1016(8) Uani 1 1 d . . . . .
H265 H 0.3619 0.5417 0.1817 0.122 Uiso 1 1 calc R U . . .
C266 C 0.15322(11) 0.75565(12) 0.02318(8) 0.0645(14) Uani 1 1 d . . . . .
C267 C 0.11915(10) 0.76627(12) 0.03413(8) 0.0649(14) Uani 1 1 d . . . . .
H267 H 0.0994 0.7491 0.0325 0.078 Uiso 1 1 calc R U . . .
C268 C 0.11540(11) 0.80194(12) 0.04715(9) 0.0662(14) Uani 1 1 d . . . . .
C269 C 0.14483(10) 0.82639(13) 0.05023(8) 0.0708(15) Uani 1 1 d . . . . .
H269 H 0.1424 0.8502 0.0597 0.085 Uiso 1 1 calc R U . . .
C270 C 0.17830(10) 0.81632(12) 0.03952(9) 0.0676(14) Uani 1 1 d . . . . .
C271 C 0.18279(11) 0.78164(12) 0.02635(9) 0.0717(15) Uani 1 1 d . . . . .
H271 H 0.2054 0.7749 0.0194 0.086 Uiso 1 1 calc R U . . .
C272 C 0.15842(11) 0.71442(12) 0.01123(8) 0.0638(14) Uani 1 1 d . . . . .
C273 C 0.08055(10) 0.81299(13) 0.06117(8) 0.0655(14) Uani 1 1 d . . . . .
C274 C 0.26635(12) 0.87224(15) 0.03152(10) 0.101(2) Uani 1 1 d . . . . .
H274 H 0.2844 0.8746 0.0182 0.121 Uiso 1 1 calc R U . . .
C275 C 0.23678(13) 0.84692(15) 0.02491(10) 0.1015(19) Uani 1 1 d . . . . .
H275 H 0.2356 0.8333 0.0076 0.122 Uiso 1 1 calc R U . . .
C276 C 0.20962(11) 0.84242(13) 0.04424(9) 0.0785(16) Uani 1 1 d . . . . .
C277 C 0.21293(13) 0.86554(16) 0.06718(11) 0.116(2) Uani 1 1 d . . . . .
H277 H 0.1944 0.8654 0.0802 0.139 Uiso 1 1 calc R U . . .
C278 C 0.24366(14) 0.89047(16) 0.07257(11) 0.115(2) Uani 1 1 d . U . . .
H278 H 0.2447 0.9056 0.0892 0.137 Uiso 1 1 calc R U . . .
C279 C 0.48938(10) 0.67496(11) 0.40340(8) 0.0520(12) Uani 1 1 d . . . . .
C280 C 0.46383(10) 0.66577(11) 0.42281(8) 0.0550(13) Uani 1 1 d . . . . .
H280 H 0.4584 0.6839 0.4369 0.066 Uiso 1 1 calc R U . . .
C281 C 0.44593(10) 0.63042(11) 0.42208(8) 0.0561(13) Uani 1 1 d . . . . .
C282 C 0.45414(10) 0.60461(12) 0.40079(8) 0.0655(14) Uani 1 1 d . . . . .
H282 H 0.4418 0.5808 0.3997 0.079 Uiso 1 1 calc R U . . .
C283 C 0.48059(11) 0.61279(11) 0.38037(8) 0.0569(13) Uani 1 1 d . . . . .
C284 C 0.49839(10) 0.64841(11) 0.38265(8) 0.0591(13) Uani 1 1 d . . . . .
H284 H 0.5166 0.6545 0.3701 0.071 Uiso 1 1 calc R U . . .
C285 C 0.50500(10) 0.71504(12) 0.40340(8) 0.0609(14) Uani 1 1 d . . . . .
C286 C 0.41663(10) 0.62004(11) 0.44154(8) 0.0580(13) Uani 1 1 d . . . . .
C287 C 0.52466(13) 0.54944(14) 0.32615(9) 0.0964(19) Uani 1 1 d . . . . .
H287 H 0.5479 0.5461 0.3192 0.116 Uiso 1 1 calc R U . . .
C288 C 0.52099(11) 0.57635(13) 0.34701(9) 0.0794(16) Uani 1 1 d . . . . .
H288 H 0.5412 0.5903 0.3542 0.095 Uiso 1 1 calc R U . . .
C289 C 0.48757(11) 0.58300(12) 0.35748(8) 0.0611(13) Uani 1 1 d . . . . .
C290 C 0.45976(11) 0.55913(13) 0.34590(10) 0.0895(18) Uani 1 1 d . . . . .
H290 H 0.4363 0.5614 0.3525 0.107 Uiso 1 1 calc R U . . .
C291 C 0.46665(12) 0.53223(13) 0.32483(10) 0.0957(18) Uani 1 1 d . . . . .
H291 H 0.4474 0.5169 0.3176 0.115 Uiso 1 1 calc R U . . .
C292 C 0.37704(11) 0.91036(12) 0.33389(8) 0.0627(14) Uani 1 1 d . . . . .
C293 C 0.34663(10) 0.91944(12) 0.34837(8) 0.0623(14) Uani 1 1 d . . . . .
H293 H 0.3466 0.9160 0.3682 0.075 Uiso 1 1 calc R U . . .
C294 C 0.31596(10) 0.93369(12) 0.33385(8) 0.0607(14) Uani 1 1 d . . . . .
C295 C 0.31569(11) 0.93901(13) 0.30440(8) 0.0739(15) Uani 1 1 d . . . . .
H295 H 0.2950 0.9487 0.2946 0.089 Uiso 1 1 calc R U . . .
C296 C 0.34709(11) 0.92969(13) 0.28938(6) 0.0776(15) Uani 1 1 d D U . . .
C297 C 0.37727(11) 0.91498(13) 0.30475(8) 0.0770(16) Uani 1 1 d . . . . .
H297 H 0.3980 0.9081 0.2951 0.092 Uiso 1 1 calc R U . . .
C298 C 0.41161(11) 0.89529(13) 0.34922(8) 0.0669(15) Uani 1 1 d . . . . .
C299 C 0.28106(11) 0.94492(12) 0.34850(8) 0.0662(14) Uani 1 1 d . . . . .
N8 N 0.35829(19) 0.95649(19) 0.20056(14) 0.0773(8) Uani 0.4934(16) 1 d . . P A
1
C300 C 0.3258(2) 0.94750(17) 0.21180(17) 0.0773(8) Uani 0.4934(16) 1 d . . P A
1
H300 H 0.3052 0.9463 0.1995 0.093 Uiso 0.4934(16) 1 calc R U P A 1
C301 C 0.3220(2) 0.94021(19) 0.24007(16) 0.0773(8) Uani 0.4934(16) 1 d . . P A
1
H301 H 0.2990 0.9347 0.2466 0.093 Uiso 0.4934(16) 1 calc R U P A 1
C302 C 0.3503(2) 0.9407(3) 0.25854(11) 0.0773(8) Uani 0.4934(16) 1 d D . P A 1
C303 C 0.3840(2) 0.9517(3) 0.24899(17) 0.0773(8) Uani 0.4934(16) 1 d . . P A 1
H303 H 0.4040 0.9544 0.2618 0.093 Uiso 0.4934(16) 1 calc R U P A 1
C304 C 0.3873(2) 0.9584(3) 0.22035(16) 0.0773(8) Uani 0.4934(16) 1 d . U P A 1
H304 H 0.4103 0.9646 0.2138 0.093 Uiso 0.4934(16) 1 calc R U P A 1
N8' N 0.35009(16) 0.9413(2) 0.19803(13) 0.0773(8) Uani 0.5066(16) 1 d . . P A 2
C30A C 0.33319(16) 0.9682(2) 0.21276(16) 0.0773(8) Uani 0.5066(16) 1 d . . P A
2
H30G H 0.3230 0.9898 0.2033 0.093 Uiso 0.5066(16) 1 calc R U P A 2
C30B C 0.33019(18) 0.9648(2) 0.24267(16) 0.0773(8) Uani 0.5066(16) 1 d . . P A
2
H30H H 0.3179 0.9837 0.2529 0.093 Uiso 0.5066(16) 1 calc R U P A 2
C30C C 0.3466(2) 0.9313(3) 0.25728(10) 0.0773(8) Uani 0.5066(16) 1 d D . P A 2
C30D C 0.3621(2) 0.9039(3) 0.23932(16) 0.0773(8) Uani 0.5066(16) 1 d . . P A 2
H30I H 0.3721 0.8812 0.2475 0.093 Uiso 0.5066(16) 1 calc R U P A 2
C30E C 0.3634(2) 0.9087(3) 0.21039(16) 0.0773(8) Uani 0.5066(16) 1 d . . P A 2
H30J H 0.3736 0.8892 0.1992 0.093 Uiso 0.5066(16) 1 calc R U P A 2
O53' O 0.43374(15) 0.51424(14) 0.22100(10) 0.1022(7) Uani 0.6125(16) 1 d D . P
S 2
O54' O 0.41243(14) 0.52219(15) 0.26408(10) 0.1022(7) Uani 0.6125(16) 1 d D . P
S 2
C31A C 0.42546(19) 0.53513(18) 0.24159(10) 0.1022(7) Uani 0.6125(16) 1 d D . P
S 2
H31A H 0.4292 0.5620 0.2402 0.123 Uiso 0.6125(16) 1 calc R U P S 2
O53 O 0.4339(2) 0.51388(19) 0.22075(13) 0.1022(7) Uani 0.3875(16) 1 d D . P S 1
O54 O 0.4127(2) 0.5225(2) 0.26338(12) 0.1022(7) Uani 0.3875(16) 1 d D . P S 1
O55 O 0.4279(2) 0.6480(2) 0.16071(11) 0.1022(7) Uani 0.3875(16) 1 d D . P S 1
H55O H 0.4325 0.6658 0.1489 0.153 Uiso 0.3875(16) 1 calc R U P S 1
O56 O 0.45254(18) 0.69147(15) 0.19008(17) 0.1022(7) Uani 0.3875(16) 1 d D . P S
1
N9 N 0.39901(12) 0.71817(15) 0.33906(12) 0.1022(7) Uani 0.3875(16) 1 d D . P S
1
C305 C 0.42223(8) 0.57935(14) 0.23706(10) 0.1022(7) Uani 0.3875(16) 1 d D . P S
1
C306 C 0.42645(17) 0.59695(13) 0.21030(12) 0.1022(7) Uani 0.3875(16) 1 d D . P
S 1
H306 H 0.4290 0.5832 0.1933 0.123 Uiso 0.3875(16) 1 calc R U P S 1
C307 C 0.42637(11) 0.63754(13) 0.21231(10) 0.1022(7) Uani 0.3875(16) 1 d D . P
S 1
C308 C 0.42041(16) 0.6586(2) 0.23711(9) 0.1022(7) Uani 0.3875(16) 1 d D . P S 1
H308 H 0.4196 0.6858 0.2359 0.123 Uiso 0.3875(16) 1 calc R U P S 1
C309 C 0.41558(5) 0.64113(14) 0.26371(9) 0.1022(7) Uani 0.3875(16) 1 d D . P S
1
C310 C 0.4161(2) 0.60079(14) 0.26146(14) 0.1022(7) Uani 0.3875(16) 1 d D . P S
1
H310 H 0.4119 0.5867 0.2781 0.123 Uiso 0.3875(16) 1 calc R U P S 1
C311 C 0.42344(19) 0.53553(13) 0.24008(10) 0.1022(7) Uani 0.3875(16) 1 d D . P
S 1
C312 C 0.43375(19) 0.66031(15) 0.18558(9) 0.1022(7) Uani 0.3875(16) 1 d D . P S
1
C313 C 0.4028(2) 0.7314(2) 0.31185(10) 0.1022(7) Uani 0.3875(16) 1 d D . P S 1
H313 H 0.4028 0.7584 0.3090 0.123 Uiso 0.3875(16) 1 calc R U P S 1
C314 C 0.4067(3) 0.70702(14) 0.28740(14) 0.1022(7) Uani 0.3875(16) 1 d D . P S
1
H314 H 0.4080 0.7188 0.2695 0.123 Uiso 0.3875(16) 1 calc R U P S 1
C315 C 0.4085(2) 0.66623(14) 0.28908(10) 0.1022(7) Uani 0.3875(16) 1 d D . P S
1
C316 C 0.4068(3) 0.65104(18) 0.31631(10) 0.1022(7) Uani 0.3875(16) 1 d D . P S
1
H316 H 0.4076 0.6242 0.3197 0.123 Uiso 0.3875(16) 1 calc R U P S 1
C317 C 0.4039(2) 0.67853(13) 0.33909(14) 0.1022(7) Uani 0.3875(16) 1 d D . P S
1
H317 H 0.4057 0.6674 0.3573 0.123 Uiso 0.3875(16) 1 calc R U P S 1
O57 O 0.29271(14) 0.90912(15) 0.13161(11) 0.0599(9) Uani 0.4934(16) 1 d . . P A
1
O58 O 0.33856(13) 0.90513(14) 0.10231(11) 0.0599(9) Uani 0.4934(16) 1 d . . P A
1
O59 O 0.34883(13) 0.90932(14) 0.14929(11) 0.0599(9) Uani 0.4934(16) 1 d . . P A
1
C318 C 0.3260(2) 0.9042(2) 0.12694(17) 0.0599(9) Uani 0.4934(16) 1 d . . P A 1
O57' O 0.2999(2) 0.9111(2) 0.13301(16) 0.1477(18) Uani 0.5066(16) 1 d . . P A 2
O58' O 0.3532(2) 0.9139(2) 0.12775(16) 0.1477(18) Uani 0.5066(16) 1 d . . P A 2
C31B C 0.3276(3) 0.88531(16) 0.12888(18) 0.1477(18) Uani 0.5066(16) 1 d D . P A
2
N10 N 0.33061(14) 0.84534(13) 0.13202(14) 0.1477(18) Uani 0.5066(16) 1 d D . P
A 2
C31C C 0.36204(18) 0.8179(2) 0.1382(2) 0.1477(18) Uani 0.5066(16) 1 d D . P A 2
H31B H 0.3532 0.7914 0.1388 0.221 Uiso 0.5066(16) 1 calc R U P A 2
H31C H 0.3793 0.8203 0.1234 0.221 Uiso 0.5066(16) 1 calc R U P A 2
H31D H 0.3737 0.8245 0.1564 0.221 Uiso 0.5066(16) 1 calc R U P A 2
C31D C 0.29925(18) 0.8173(2) 0.1269(2) 0.1477(18) Uani 0.5066(16) 1 d D . P A 2
H31E H 0.3076 0.7910 0.1304 0.221 Uiso 0.5066(16) 1 calc R U P A 2
H31F H 0.2802 0.8234 0.1398 0.221 Uiso 0.5066(16) 1 calc R U P A 2
H31G H 0.2900 0.8197 0.1075 0.221 Uiso 0.5066(16) 1 calc R U P A 2
O60 O 0.56376(15) 0.5167(3) 0.27647(13) 0.137(2) Uani 0.470(3) 1 d D . P . .
C319 C 0.58597(12) 0.5119(3) 0.25970(14) 0.137(2) Uani 0.470(3) 1 d D . P . .
H319 H 0.5778 0.5170 0.2409 0.165 Uiso 0.470(3) 1 calc R U P . .
N11 N 0.62075(12) 0.5007(2) 0.26203(10) 0.137(2) Uani 0.470(3) 1 d D . P . .
C320 C 0.6380(2) 0.4949(4) 0.29070(12) 0.137(2) Uani 0.470(3) 1 d D . P . .
H32A H 0.6629 0.4868 0.2889 0.206 Uiso 0.470(3) 1 calc R U P . .
H32B H 0.6373 0.5190 0.3013 0.206 Uiso 0.470(3) 1 calc R U P . .
H32C H 0.6250 0.4750 0.3007 0.206 Uiso 0.470(3) 1 calc R U P . .
C321 C 0.64396(18) 0.5193(3) 0.24073(15) 0.137(2) Uani 0.470(3) 1 d D . P . .
H32D H 0.6686 0.5101 0.2435 0.206 Uiso 0.470(3) 1 calc R U P . .
H32E H 0.6349 0.5127 0.2217 0.206 Uiso 0.470(3) 1 calc R U P . .
H32F H 0.6434 0.5473 0.2432 0.206 Uiso 0.470(3) 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Ni1 O21 176.56(11) . .
O4 Ni1 O1 92.82(10) . .
O21 Ni1 O1 90.62(10) . .
O4 Ni1 O33 87.87(11) . .
O21 Ni1 O33 88.73(10) . .
O1 Ni1 O33 173.85(11) . .
O4 Ni1 Cl1 85.77(8) . .
O21 Ni1 Cl1 94.78(8) . .
O1 Ni1 Cl1 83.04(8) . .
O33 Ni1 Cl1 90.92(8) . .
O4 Ni1 S1 80.73(8) . .
O21 Ni1 S1 99.69(8) . .
O1 Ni1 S1 81.21(8) . .
O33 Ni1 S1 104.93(8) . .
Cl1 Ni1 S1 158.66(5) . .
O2 Ni2 O1 90.06(10) . .
O2 Ni2 O22 175.80(10) . .
O1 Ni2 O22 92.87(10) . .
O2 Ni2 O25 89.80(10) . .
O1 Ni2 O25 175.34(10) . .
O22 Ni2 O25 87.04(10) . .
O2 Ni2 Cl1 85.13(8) . .
O1 Ni2 Cl1 82.91(7) . .
O22 Ni2 Cl1 92.25(8) . .
O25 Ni2 Cl1 92.44(8) . .
O2 Ni2 S2 80.02(7) . .
O1 Ni2 S2 79.89(7) . .
O22 Ni2 S2 103.45(8) . .
O25 Ni2 S2 104.67(8) . .
Cl1 Ni2 S2 157.18(4) . .
O2 Ni3 O29 174.84(10) . .
O2 Ni3 O3 93.65(10) . .
O29 Ni3 O3 91.49(10) . .
O2 Ni3 O26 86.55(10) . .
O29 Ni3 O26 88.30(10) . .
O3 Ni3 O26 174.40(11) . .
O2 Ni3 Cl1 85.31(8) . .
O29 Ni3 Cl1 94.84(8) . .
O3 Ni3 Cl1 84.20(8) . .
O26 Ni3 Cl1 90.23(8) . .
O2 Ni3 S3 81.79(8) . .
O29 Ni3 S3 99.49(8) . .
O3 Ni3 S3 80.10(7) . .
O26 Ni3 S3 105.46(8) . .
Cl1 Ni3 S3 158.94(4) . .
O4 Ni4 O3 88.84(10) . .
O4 Ni4 O34 90.46(11) . .
O3 Ni4 O34 175.50(10) . .
O4 Ni4 O30 175.98(11) . .
O3 Ni4 O30 93.53(10) . .
O34 Ni4 O30 86.93(10) . .
O4 Ni4 S4 81.19(8) . .
O3 Ni4 S4 80.70(7) . .
O34 Ni4 S4 103.59(8) . .
O30 Ni4 S4 102.38(8) . .
O4 Ni4 Cl1 84.28(8) . .
O3 Ni4 Cl1 83.45(7) . .
O34 Ni4 Cl1 92.06(8) . .
O30 Ni4 Cl1 92.76(8) . .
S4 Ni4 Cl1 158.64(4) . .
O5 Ni5 O8 89.14(10) . .
O5 Ni5 O23 90.41(10) . .
O8 Ni5 O23 177.79(11) . .
O5 Ni5 O53 81.2(2) . .
O8 Ni5 O53 94.53(19) . .
O23 Ni5 O53 87.5(2) . .
O5 Ni5 N5 176.23(13) . .
O8 Ni5 N5 93.29(13) . .
O23 Ni5 N5 87.05(13) . .
O53 Ni5 N5 101.4(2) . .
O5 Ni5 O53' 81.60(16) . .
O8 Ni5 O53' 94.35(15) . .
O23 Ni5 O53' 87.73(15) . .
N5 Ni5 O53' 101.06(18) . .
O5 Ni5 S5 81.36(8) . .
O8 Ni5 S5 84.63(8) . .
O23 Ni5 S5 93.17(9) . .
O53 Ni5 S5 162.6(2) . .
N5 Ni5 S5 95.99(12) . .
O53' Ni5 S5 162.95(15) . .
O5 Ni6 O35 171.84(11) . .
O5 Ni6 O24 93.30(11) . .
O35 Ni6 O24 87.29(11) . .
O5 Ni6 O6 90.61(10) . .
O35 Ni6 O6 89.88(10) . .
O24 Ni6 O6 171.65(10) . .
O5 Ni6 O53 78.47(19) . .
O35 Ni6 O53 93.5(2) . .
O24 Ni6 O53 85.35(18) . .
O6 Ni6 O53 102.67(18) . .
O5 Ni6 O53' 78.71(15) . .
O35 Ni6 O53' 93.24(15) . .
O24 Ni6 O53' 85.48(14) . .
O6 Ni6 O53' 102.53(14) . .
O5 Ni6 S6 82.09(8) . .
O35 Ni6 S6 106.05(8) . .
O24 Ni6 S6 90.38(8) . .
O6 Ni6 S6 82.85(8) . .
O53 Ni6 S6 159.80(18) . .
O53' Ni6 S6 160.07(13) . .
O6 Ni7 O36 93.95(12) . .
O6 Ni7 N7 176.85(12) . .
O36 Ni7 N7 82.94(13) . .
O6 Ni7 O7 89.25(10) . .
O36 Ni7 O7 122.51(13) . .
N7 Ni7 O7 92.86(12) . .
O6 Ni7 O60 88.79(18) . .
O36 Ni7 O60 78.2(2) . .
N7 Ni7 O60 90.1(2) . .
O7 Ni7 O60 159.3(2) . .
O6 Ni7 S7 85.60(8) . .
O36 Ni7 S7 153.91(12) . .
N7 Ni7 S7 96.96(10) . .
O7 Ni7 S7 83.58(7) . .
O60 Ni7 S7 75.8(2) . .
O54' Ni8 O8 99.19(15) . .
O54 Ni8 O8 98.41(19) . .
O54' Ni8 O7 92.85(17) . .
O54 Ni8 O7 92.7(2) . .
O8 Ni8 O7 99.01(10) . .
O54' Ni8 O40 89.98(17) . 2
O54 Ni8 O40 90.3(2) . 2
O8 Ni8 O40 97.52(10) . 2
O7 Ni8 O40 162.55(10) . 2
O54' Ni8 O39 88.29(16) . 2
O54 Ni8 O39 89.1(2) . 2
O8 Ni8 O39 158.29(10) . 2
O7 Ni8 O39 100.95(10) . 2
O40 Ni8 O39 61.91(10) 2 2
O54' Ni8 S8 176.41(14) . .
O54 Ni8 S8 177.09(19) . .
O8 Ni8 S8 84.32(8) . .
O7 Ni8 S8 85.82(8) . .
O40 Ni8 S8 90.31(9) 2 .
O39 Ni8 S8 88.69(8) 2 .
O54' Ni8 C260 90.40(18) . 2
O54 Ni8 C260 91.1(2) . 2
O8 Ni8 C260 128.01(12) . 2
O7 Ni8 C260 131.63(12) . 2
O40 Ni8 C260 31.06(11) 2 2
O39 Ni8 C260 30.91(11) 2 2
S8 Ni8 C260 88.01(11) . 2
O37 Ni9 O9 87.83(10) . .
O37 Ni9 O12 172.83(11) . .
O9 Ni9 O12 94.93(10) . .
O37 Ni9 N1 86.39(11) . .
O9 Ni9 N1 167.55(12) . .
O12 Ni9 N1 92.12(11) . .
O37 Ni9 S9 103.68(9) . .
O9 Ni9 S9 80.18(8) . .
O12 Ni9 S9 83.33(8) . .
N1 Ni9 S9 90.48(10) . .
O37 Ni9 Cl2 93.80(9) . .
O9 Ni9 Cl2 82.85(8) . .
O12 Ni9 Cl2 80.01(8) . .
N1 Ni9 Cl2 108.53(10) . .
S9 Ni9 Cl2 155.03(4) . .
O10 Ni10 O9 88.11(11) . .
O10 Ni10 O48 88.69(11) . 2
O9 Ni10 O48 173.46(11) . 2
O10 Ni10 O38 178.43(12) . .
O9 Ni10 O38 93.30(10) . .
O48 Ni10 O38 89.83(11) 2 .
O10 Ni10 S10 82.94(9) . .
O9 Ni10 S10 84.59(8) . .
O48 Ni10 S10 100.67(9) 2 .
O38 Ni10 S10 97.87(9) . .
O10 Ni10 Cl2 86.95(8) . .
O9 Ni10 Cl2 80.80(8) . .
O48 Ni10 Cl2 93.34(9) 2 .
O38 Ni10 Cl2 92.59(8) . .
S10 Ni10 Cl2 162.48(5) . .
O10 Ni11 O41 175.97(11) . .
O10 Ni11 O11 88.79(11) . .
O41 Ni11 O11 92.47(11) . .
O10 Ni11 O47 90.28(11) . 2
O41 Ni11 O47 88.04(11) . 2
O11 Ni11 O47 173.45(10) . 2
O10 Ni11 S11 82.87(8) . .
O41 Ni11 S11 101.06(9) . .
O11 Ni11 S11 84.65(7) . .
O47 Ni11 S11 101.67(8) 2 .
O10 Ni11 Cl2 83.80(8) . .
O41 Ni11 Cl2 92.71(8) . .
O11 Ni11 Cl2 78.17(7) . .
O47 Ni11 Cl2 95.28(8) 2 .
S11 Ni11 Cl2 158.42(5) . .
O12 Ni12 O11 95.01(10) . .
O12 Ni12 O42 171.87(10) . .
O11 Ni12 O42 87.81(10) . .
O12 Ni12 N2 91.85(11) . .
O11 Ni12 N2 171.41(12) . .
O42 Ni12 N2 86.11(12) . .
O12 Ni12 S12 82.99(7) . .
O11 Ni12 S12 80.83(7) . .
O42 Ni12 S12 105.01(8) . .
N2 Ni12 S12 94.90(10) . .
O12 Ni12 Cl2 80.49(7) . .
O11 Ni12 Cl2 84.47(8) . .
O42 Ni12 Cl2 92.21(8) . .
N2 Ni12 Cl2 101.80(10) . .
S12 Ni12 Cl2 156.79(5) . .
O13 Ni13 O27 93.32(18) . .
O13 Ni13 O27' 91.93(14) . .
O13 Ni13 O31 177.16(12) . .
O27 Ni13 O31 88.06(18) . .
O27' Ni13 O31 89.53(14) . .
O13 Ni13 O16 87.16(10) . .
O27 Ni13 O16 179.11(17) . .
O27' Ni13 O16 178.49(14) . .
O31 Ni13 O16 91.43(10) . .
O13 Ni13 O58' 98.4(2) . .
O27' Ni13 O58' 102.9(2) . .
O31 Ni13 O58' 83.6(2) . .
O16 Ni13 O58' 76.1(2) . .
O13 Ni13 O58 73.95(14) . .
O27 Ni13 O58 81.9(2) . .
O31 Ni13 O58 108.73(15) . .
O16 Ni13 O58 98.95(15) . .
O13 Ni13 S13 83.89(8) . .
O27 Ni13 S13 95.18(17) . .
O27' Ni13 S13 96.98(12) . .
O31 Ni13 S13 93.51(9) . .
O16 Ni13 S13 84.12(8) . .
O58' Ni13 S13 159.9(2) . .
O58 Ni13 S13 157.39(13) . .
O28' Ni14 O13 95.86(15) . .
O28' Ni14 N6 81.37(16) . .
O13 Ni14 N6 174.12(12) . .
O28' Ni14 O14 162.72(13) . .
O13 Ni14 O14 90.04(10) . .
N6 Ni14 O14 94.09(12) . .
O13 Ni14 O58 77.18(15) . .
N6 Ni14 O58 107.03(17) . .
O14 Ni14 O58 89.09(15) . .
O13 Ni14 O28 88.05(17) . .
N6 Ni14 O28 88.01(18) . .
O14 Ni14 O28 176.77(17) . .
O58 Ni14 O28 87.9(2) . .
O28' Ni14 S14 110.71(11) . .
O13 Ni14 S14 81.79(8) . .
N6 Ni14 S14 94.30(11) . .
O14 Ni14 S14 86.18(7) . .
O58 Ni14 S14 158.43(14) . .
O28 Ni14 S14 96.13(17) . .
O57 Ni15 O15 98.11(16) . .
O57' Ni15 O15 90.4(2) . .
O57 Ni15 O14 92.34(17) . .
O57' Ni15 O14 92.1(2) . .
O15 Ni15 O14 99.16(9) . .
O57 Ni15 O52 89.54(17) . 2
O57' Ni15 O52 92.3(2) . 2
O15 Ni15 O52 98.86(10) . 2
O14 Ni15 O52 161.43(10) . 2
O57 Ni15 O51 88.17(16) . 2
O57' Ni15 O51 96.0(2) . 2
O15 Ni15 O51 159.67(9) . 2
O14 Ni15 O51 99.88(9) . 2
O52 Ni15 O51 61.70(9) 2 2
O57 Ni15 S15 175.92(15) . .
O57' Ni15 S15 174.0(2) . .
O15 Ni15 S15 85.15(7) . .
O14 Ni15 S15 84.69(7) . .
O52 Ni15 S15 92.39(8) 2 .
O51 Ni15 S15 89.57(8) 2 .
O57 Ni15 C299 89.32(18) . 2
O57' Ni15 C299 95.5(2) . 2
O15 Ni15 C299 129.48(11) . 2
O14 Ni15 C299 130.56(11) . 2
O52 Ni15 C299 30.95(11) 2 2
O51 Ni15 C299 30.76(11) 2 2
S15 Ni15 C299 90.49(10) . 2
O59 Ni16 O16 103.16(16) . .
O59 Ni16 N8 91.9(2) . .
O16 Ni16 N8 163.7(2) . .
O59 Ni16 O15 94.03(16) . .
O16 Ni16 O15 90.25(10) . .
N8 Ni16 O15 95.0(2) . .
O59 Ni16 O32 83.09(16) . .
O16 Ni16 O32 88.08(10) . .
N8 Ni16 O32 87.6(2) . .
O15 Ni16 O32 176.25(11) . .
O16 Ni16 N8' 175.62(19) . .
O15 Ni16 N8' 94.01(18) . .
O32 Ni16 N8' 87.61(19) . .
O16 Ni16 O58' 75.7(2) . .
O15 Ni16 O58' 89.4(2) . .
O32 Ni16 O58' 86.9(2) . .
N8' Ni16 O58' 103.2(3) . .
O59 Ni16 S16 176.18(15) . .
O16 Ni16 S16 80.62(8) . .
N8 Ni16 S16 84.41(19) . .
O15 Ni16 S16 85.31(8) . .
O32 Ni16 S16 97.71(9) . .
N8' Ni16 S16 100.75(18) . .
O58' Ni16 S16 155.73(19) . .
O17 Ni17 O20 95.16(10) . .
O17 Ni17 O49 87.62(10) . .
O20 Ni17 O49 175.78(12) . .
O17 Ni17 N3 170.83(12) . .
O20 Ni17 N3 89.91(11) . .
O49 Ni17 N3 87.76(11) . .
O17 Ni17 S17 81.23(8) . .
O20 Ni17 S17 82.78(8) . .
O49 Ni17 S17 100.81(9) . .
N3 Ni17 S17 91.87(10) . .
O17 Ni17 Cl3 86.13(8) . .
O20 Ni17 Cl3 80.54(8) . .
O49 Ni17 Cl3 96.51(9) . .
N3 Ni17 Cl3 102.26(10) . .
S17 Ni17 Cl3 158.03(4) . .
O18 Ni18 O44 88.28(10) . 2
O18 Ni18 O17 88.29(10) . .
O44 Ni18 O17 168.40(11) 2 .
O18 Ni18 O50 177.78(11) . .
O44 Ni18 O50 89.51(11) 2 .
O17 Ni18 O50 93.85(10) . .
O18 Ni18 S18 82.04(8) . .
O44 Ni18 S18 107.43(9) 2 .
O17 Ni18 S18 83.06(8) . .
O50 Ni18 S18 98.81(9) . .
O18 Ni18 Cl3 83.29(8) . .
O44 Ni18 Cl3 89.23(9) 2 .
O17 Ni18 Cl3 79.36(8) . .
O50 Ni18 Cl3 96.51(9) . .
S18 Ni18 Cl3 157.36(4) . .
O18 Ni19 O46 177.11(11) . .
O18 Ni19 O19 89.28(10) . .
O46 Ni19 O19 93.55(10) . .
O18 Ni19 O43 89.66(11) . 2
O46 Ni19 O43 87.45(11) . 2
O19 Ni19 O43 171.98(10) . 2
O18 Ni19 S19 83.07(7) . .
O46 Ni19 S19 97.77(8) . .
O19 Ni19 S19 83.65(7) . .
O43 Ni19 S19 104.11(8) 2 .
O18 Ni19 Cl3 86.14(7) . .
O46 Ni19 Cl3 93.80(8) . .
O19 Ni19 Cl3 80.30(7) . .
O43 Ni19 Cl3 91.70(8) 2 .
S19 Ni19 Cl3 160.74(4) . .
O19 Ni20 O20 90.89(10) . .
O19 Ni20 O45 89.69(10) . .
O20 Ni20 O45 174.55(10) . .
O19 Ni20 N4 172.75(12) . .
O20 Ni20 N4 95.18(11) . .
O45 Ni20 N4 84.63(11) . .
O19 Ni20 S20 81.29(7) . .
O20 Ni20 S20 83.30(7) . .
O45 Ni20 S20 102.14(8) . .
N4 Ni20 S20 95.47(9) . .
O19 Ni20 Cl3 82.40(7) . .
O20 Ni20 Cl3 78.97(7) . .
O45 Ni20 Cl3 95.74(8) . .
N4 Ni20 Cl3 102.63(9) . .
S20 Ni20 Cl3 155.63(5) . .
Ni1 Cl1 Ni2 78.12(4) . .
Ni1 Cl1 Ni3 121.93(5) . .
Ni2 Cl1 Ni3 76.74(4) . .
Ni1 Cl1 Ni4 76.65(4) . .
Ni2 Cl1 Ni4 125.24(5) . .
Ni3 Cl1 Ni4 76.89(4) . .
Ni12 Cl2 Ni9 82.40(4) . .
Ni12 Cl2 Ni10 120.35(5) . .
Ni9 Cl2 Ni10 75.59(4) . .
Ni12 Cl2 Ni11 74.68(4) . .
Ni9 Cl2 Ni11 119.47(5) . .
Ni10 Cl2 Ni11 69.96(3) . .
Ni17 Cl3 Ni20 83.04(4) . .
Ni17 Cl3 Ni19 119.23(5) . .
Ni20 Cl3 Ni19 75.15(3) . .
Ni17 Cl3 Ni18 73.20(4) . .
Ni20 Cl3 Ni18 121.10(5) . .
Ni19 Cl3 Ni18 71.59(3) . .
C2 S1 C36 105.31(18) . .
C2 S1 Ni1 92.62(13) . .
C36 S1 Ni1 93.92(13) . .
C6 S2 C12 101.77(18) . .
C6 S2 Ni2 92.52(13) . .
C12 S2 Ni2 93.96(12) . .
C22 S3 C16 104.61(18) . .
C22 S3 Ni3 93.48(13) . .
C16 S3 Ni3 92.63(13) . .
C26 S4 C32 104.17(18) . .
C26 S4 Ni4 93.96(13) . .
C32 S4 Ni4 94.11(13) . .
C42 S5 C76 105.4(2) . .
C42 S5 Ni5 93.33(17) . .
C76 S5 Ni5 91.77(17) . .
C46 S6 C52 103.3(2) . .
C46 S6 Ni6 93.52(16) . .
C52 S6 Ni6 94.75(16) . .
C62 S7 C56 102.2(2) . .
C62 S7 Ni7 98.15(16) . .
C56 S7 Ni7 94.20(16) . .
C66 S8 C72 101.9(2) . .
C66 S8 Ni8 94.29(17) . .
C72 S8 Ni8 95.35(17) . .
C82 S9 C116 104.5(2) . .
C82 S9 Ni9 94.86(16) . .
C116 S9 Ni9 93.33(14) . .
C86 S10 C92 103.6(3) . .
C86 S10 Ni10 92.05(16) . .
C92 S10 Ni10 94.06(18) . .
C102 S11 C96 106.5(3) . .
C102 S11 Ni11 92.05(14) . .
C96 S11 Ni11 93.32(16) . .
C106 S12 C112 100.7(2) . .
C106 S12 Ni12 95.51(15) . .
C112 S12 Ni12 94.14(13) . .
C122 S13 C156 107.4(2) . .
C122 S13 Ni13 93.00(14) . .
C156 S13 Ni13 92.75(15) . .
C126 S14 C132 104.77(19) . .
C126 S14 Ni14 94.92(13) . .
C132 S14 Ni14 93.96(13) . .
C142 S15 C136 102.92(18) . .
C142 S15 Ni15 95.96(14) . .
C136 S15 Ni15 96.46(14) . .
C146 S16 C152 101.8(2) . .
C146 S16 Ni16 93.57(15) . .
C152 S16 Ni16 95.98(16) . .
C196 S17 C162 101.83(19) . .
C196 S17 Ni17 94.16(14) . .
C162 S17 Ni17 94.74(14) . .
C166 S18 C172 103.24(19) . .
C166 S18 Ni18 92.58(14) . .
C172 S18 Ni18 93.93(13) . .
C182 S19 C176 102.42(18) . .
C182 S19 Ni19 93.13(12) . .
C176 S19 Ni19 94.07(12) . .
C186 S20 C192 103.78(18) . .
C186 S20 Ni20 93.82(13) . .
C192 S20 Ni20 94.74(12) . .
C1 O1 Ni2 124.4(2) . .
C1 O1 Ni1 121.9(2) . .
Ni2 O1 Ni1 105.39(11) . .
C11 O2 Ni3 126.0(2) . .
C11 O2 Ni2 126.8(2) . .
Ni3 O2 Ni2 107.28(11) . .
C21 O3 Ni3 122.9(2) . .
C21 O3 Ni4 121.5(2) . .
Ni3 O3 Ni4 104.15(11) . .
C31 O4 Ni1 126.8(2) . .
C31 O4 Ni4 125.8(2) . .
Ni1 O4 Ni4 106.92(11) . .
C41 O5 Ni6 118.4(3) . .
C41 O5 Ni5 118.8(2) . .
Ni6 O5 Ni5 102.63(12) . .
C51 O6 Ni7 118.5(3) . .
C51 O6 Ni6 121.6(3) . .
Ni7 O6 Ni6 118.31(13) . .
C61 O7 Ni8 115.8(3) . .
C61 O7 Ni7 116.6(3) . .
Ni8 O7 Ni7 127.48(12) . .
C71 O8 Ni5 119.2(3) . .
C71 O8 Ni8 119.2(3) . .
Ni5 O8 Ni8 121.44(13) . .
C81 O9 Ni10 118.8(3) . .
C81 O9 Ni9 121.8(3) . .
Ni10 O9 Ni9 109.21(12) . .
C91 O10 Ni11 123.1(3) . .
C91 O10 Ni10 122.2(3) . .
Ni11 O10 Ni10 109.53(12) . .
C101 O11 Ni11 118.7(3) . .
C101 O11 Ni12 122.3(3) . .
Ni11 O11 Ni12 111.15(11) . .
C111 O12 Ni12 119.7(2) . .
C111 O12 Ni9 121.4(2) . .
Ni12 O12 Ni9 116.02(11) . .
C121 O13 Ni14 120.0(2) . .
C121 O13 Ni13 120.4(2) . .
Ni14 O13 Ni13 107.59(12) . .
C131 O14 Ni14 116.8(2) . .
C131 O14 Ni15 118.4(2) . .
Ni14 O14 Ni15 124.84(12) . .
C141 O15 Ni16 116.8(2) . .
C141 O15 Ni15 118.2(2) . .
Ni16 O15 Ni15 124.24(12) . .
C151 O16 Ni13 119.4(3) . .
C151 O16 Ni16 119.6(3) . .
Ni13 O16 Ni16 107.37(12) . .
C161 O17 Ni18 119.9(2) . .
C161 O17 Ni17 121.1(2) . .
Ni18 O17 Ni17 108.21(12) . .
C171 O18 Ni19 123.6(2) . .
C171 O18 Ni18 123.8(2) . .
Ni19 O18 Ni18 111.32(12) . .
C181 O19 Ni19 117.7(2) . .
C181 O19 Ni20 119.4(2) . .
Ni19 O19 Ni20 108.34(11) . .
C191 O20 Ni20 120.5(2) . .
C191 O20 Ni17 121.6(2) . .
Ni20 O20 Ni17 116.22(12) . .
C208 O21 Ni1 128.5(2) . .
C208 O22 Ni2 127.9(2) . .
C207 O23 Ni5 126.7(2) . .
C207 O24 Ni6 127.3(3) . .
C220 O25 Ni2 125.2(2) . .
C220 O26 Ni3 130.0(3) . .
C221 O27 Ni13 130.2(5) . .
C221 O28 Ni14 119.3(5) . .
O27 C221 O28 126.4(6) . .
O27 C221 C218 120.5(6) . .
O28 C221 C218 113.2(6) . .
C22A O27' Ni13 127.9(3) . .
C22A O28' Ni14 131.1(3) . .
O27' C22A O28' 127.3(4) . .
O27' C22A C218 115.6(4) . .
O28' C22A C218 117.1(3) . .
C233 O29 Ni3 129.3(2) . .
C233 O30 Ni4 127.0(2) . .
C234 O31 Ni13 132.3(3) . .
C234 O32 Ni16 127.8(3) . .
C246 O33 Ni1 130.1(3) . .
C246 O34 Ni4 126.5(2) . .
C247 O35 Ni6 125.4(3) . .
C247 O36 Ni7 128.7(3) . .
C259 O37 Ni9 134.3(3) . .
C259 O38 Ni10 129.2(3) . .
C260 O39 Ni8 86.3(2) . 2
C260 O40 Ni8 90.4(2) . 2
C272 O41 Ni11 128.1(3) . .
C272 O42 Ni12 131.7(3) . .
C273 O43 Ni19 128.8(3) . 2
C273 O44 Ni18 132.5(2) . 2
C285 O45 Ni20 129.3(3) . .
C285 O46 Ni19 130.5(3) . .
C286 O47 Ni11 128.4(3) . 2
C286 O48 Ni10 131.1(3) . 2
C298 O49 Ni17 135.0(2) . .
C298 O50 Ni18 127.8(3) . .
C299 O51 Ni15 86.9(2) . 2
C299 O52 Ni15 90.8(2) . 2
C213 N1 C209 116.7(3) . .
C213 N1 Ni9 122.2(3) . .
C209 N1 Ni9 118.5(3) . .
C226 N2 C222 115.3(4) . .
C226 N2 Ni12 122.5(3) . .
C222 N2 Ni12 122.0(3) . .
C239 N3 C235 116.0(3) . .
C239 N3 Ni17 122.7(3) . .
C235 N3 Ni17 116.8(3) . .
C252 N4 C248 116.7(3) . .
C252 N4 Ni20 121.0(3) . .
C248 N4 Ni20 120.9(3) . .
C261 N5 C265 117.2(4) . .
C261 N5 Ni5 120.8(3) . .
C265 N5 Ni5 121.1(3) . .
C278 N6 C274 116.3(4) . .
C278 N6 Ni14 123.2(3) . .
C274 N6 Ni14 120.4(3) . .
C291 N7 C287 115.8(4) . .
C291 N7 Ni7 120.6(3) . .
C287 N7 Ni7 122.6(3) . .
O1 C1 C6 120.0(3) . .
O1 C1 C2 122.7(3) . .
C6 C1 C2 117.4(3) . .
C3 C2 C1 120.8(4) . .
C3 C2 S1 120.5(3) . .
C1 C2 S1 118.6(3) . .
C4 C3 C2 121.7(4) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C5 C4 C3 118.5(4) . .
C5 C4 C7 120.0(4) . .
C3 C4 C7 121.5(4) . .
C4 C5 C6 121.9(4) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C1 C6 C5 119.7(4) . .
C1 C6 S2 119.6(3) . .
C5 C6 S2 120.7(3) . .
C9 C7 C10 109.7(4) . .
C9 C7 C8 101.5(4) . .
C10 C7 C8 109.1(4) . .
C9 C7 C4 109.0(4) . .
C10 C7 C4 115.0(4) . .
C8 C7 C4 111.7(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 C12 120.8(3) . .
O2 C11 C16 120.9(3) . .
C12 C11 C16 118.3(3) . .
C13 C12 C11 120.0(4) . .
C13 C12 S2 121.7(3) . .
C11 C12 S2 118.2(3) . .
C12 C13 C14 122.0(4) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C15 C14 C13 117.0(4) . .
C15 C14 C17 121.3(4) . .
C13 C14 C17 121.7(4) . .
C16 C15 C14 122.1(4) . .
C16 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C15 C16 C11 120.6(4) . .
C15 C16 S3 120.9(3) . .
C11 C16 S3 118.3(3) . .
C18 C17 C20 112.9(4) . .
C18 C17 C19 106.0(4) . .
C20 C17 C19 106.1(4) . .
C18 C17 C14 104.2(4) . .
C20 C17 C14 114.7(4) . .
C19 C17 C14 112.7(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 C22 120.2(3) . .
O3 C21 C26 121.2(3) . .
C22 C21 C26 118.6(3) . .
C23 C22 C21 118.7(3) . .
C23 C22 S3 122.3(3) . .
C21 C22 S3 118.6(3) . .
C22 C23 C24 122.7(4) . .
C22 C23 H23 118.7 . .
C24 C23 H23 118.7 . .
C25 C24 C23 117.6(4) . .
C25 C24 C27 120.9(3) . .
C23 C24 C27 121.5(4) . .
C26 C25 C24 122.1(4) . .
C26 C25 H25 118.9 . .
C24 C25 H25 118.9 . .
C25 C26 C21 120.2(4) . .
C25 C26 S4 121.7(3) . .
C21 C26 S4 117.8(3) . .
C28 C27 C29 109.3(4) . .
C28' C27 C29' 112.0(7) . .
C28 C27 C24 113.0(4) . .
C29 C27 C24 107.5(3) . .
C28' C27 C24 101.1(6) . .
C29' C27 C24 107.9(4) . .
C28' C27 C30' 110.8(6) . .
C29' C27 C30' 109.5(6) . .
C24 C27 C30' 115.3(5) . .
C28 C27 C30 107.0(4) . .
C29 C27 C30 108.4(4) . .
C24 C27 C30 111.6(4) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C28' H28D 109.5 . .
C27 C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C27 C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C27 C29' H29D 109.5 . .
C27 C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
C27 C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
C27 C30' H30D 109.5 . .
C27 C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
C27 C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
O4 C31 C32 120.2(4) . .
O4 C31 C36 120.7(3) . .
C32 C31 C36 119.1(3) . .
C33 C32 C31 118.9(4) . .
C33 C32 S4 122.4(3) . .
C31 C32 S4 118.6(3) . .
C32 C33 C34 121.9(4) . .
C32 C33 H33 119.0 . .
C34 C33 H33 119.0 . .
C35 C34 C33 115.8(3) . .
C35 C34 C37 123.7(4) . .
C33 C34 C37 120.5(3) . .
C36 C35 C34 125.3(4) . .
C36 C35 H35 117.4 . .
C34 C35 H35 117.4 . .
C35 C36 C31 119.1(4) . .
C35 C36 S1 122.9(3) . .
C31 C36 S1 117.8(3) . .
C40 C37 C38 117.2(5) . .
C40 C37 C39 104.3(5) . .
C38 C37 C39 106.6(5) . .
C40 C37 C34 108.2(4) . .
C38 C37 C34 112.6(4) . .
C38' C37 C34 110.3(4) . .
C39 C37 C34 107.1(4) . .
C38' C37 C39' 112.4(5) . .
C34 C37 C39' 112.7(5) . .
C38' C37 C40' 108.5(5) . .
C34 C37 C40' 105.0(5) . .
C39' C37 C40' 107.6(6) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C38' H38D 109.5 . .
C37 C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
C37 C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C37 C39' H39D 109.5 . .
C37 C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
C37 C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
C37 C40' H40D 109.5 . .
C37 C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C37 C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
O5 C41 C46 123.4(4) . .
O5 C41 C42 119.9(4) . .
C46 C41 C42 116.6(4) . .
C43 C42 C41 119.3(5) . .
C43 C42 S5 122.6(4) . .
C41 C42 S5 117.7(4) . .
C42 C43 C44 124.9(5) . .
C42 C43 H43 117.6 . .
C44 C43 H43 117.6 . .
C43 C44 C45 113.7(4) . .
C43 C44 C47' 130.5(5) . .
C45 C44 C47' 115.8(5) . .
C43 C44 C47 120.3(5) . .
C45 C44 C47 125.2(5) . .
C46 C45 C44 123.0(5) . .
C46 C45 H45 118.5 . .
C44 C45 H45 118.5 . .
C45 C46 C41 121.8(4) . .
C45 C46 S6 121.1(4) . .
C41 C46 S6 116.4(3) . .
C50 C47 C48 115.5(5) . .
C50 C47 C49 107.3(6) . .
C48 C47 C49 111.2(5) . .
C50 C47 C44 103.9(5) . .
C48 C47 C44 107.0(5) . .
C49 C47 C44 111.8(5) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C48' C47' C50' 108.5(6) . .
C48' C47' C49' 110.4(6) . .
C50' C47' C49' 112.0(6) . .
C48' C47' C44 115.3(6) . .
C50' C47' C44 109.5(6) . .
C49' C47' C44 100.9(5) . .
C47' C48' H48D 109.5 . .
C47' C48' H48E 109.5 . .
H48D C48' H48E 109.5 . .
C47' C48' H48F 109.5 . .
H48D C48' H48F 109.5 . .
H48E C48' H48F 109.5 . .
C47' C49' H49D 109.5 . .
C47' C49' H49E 109.5 . .
H49D C49' H49E 109.5 . .
C47' C49' H49F 109.5 . .
H49D C49' H49F 109.5 . .
H49E C49' H49F 109.5 . .
C47' C50' H50D 109.5 . .
C47' C50' H50E 109.5 . .
H50D C50' H50E 109.5 . .
C47' C50' H50F 109.5 . .
H50D C50' H50F 109.5 . .
H50E C50' H50F 109.5 . .
O6 C51 C56 122.7(4) . .
O6 C51 C52 123.0(4) . .
C56 C51 C52 114.3(4) . .
C53 C52 C51 123.2(4) . .
C53 C52 S6 119.0(4) . .
C51 C52 S6 117.5(3) . .
C52 C53 C54 121.7(4) . .
C52 C53 H53 119.1 . .
C54 C53 H53 119.1 . .
C55 C54 C53 116.4(4) . .
C55 C54 C57' 129.2(4) . .
C53 C54 C57' 114.3(4) . .
C55 C54 C57 121.1(4) . .
C53 C54 C57 122.4(4) . .
C54 C55 C56 122.7(4) . .
C54 C55 H55 118.7 . .
C56 C55 H55 118.7 . .
C55 C56 C51 121.5(4) . .
C55 C56 S7 121.6(3) . .
C51 C56 S7 116.8(4) . .
C59 C57 C58 115.6(5) . .
C59 C57 C60 105.5(5) . .
C58 C57 C60 111.6(5) . .
C59 C57 C54 102.0(4) . .
C58 C57 C54 106.1(5) . .
C60 C57 C54 116.0(5) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C58' C57' C59' 109.8(6) . .
C58' C57' C54 109.0(5) . .
C59' C57' C54 107.5(5) . .
C58' C57' C60' 108.7(5) . .
C59' C57' C60' 110.5(5) . .
C54 C57' C60' 111.3(5) . .
C57' C58' H58D 109.5 . .
C57' C58' H58E 109.5 . .
H58D C58' H58E 109.5 . .
C57' C58' H58F 109.5 . .
H58D C58' H58F 109.5 . .
H58E C58' H58F 109.5 . .
C57' C59' H59D 109.5 . .
C57' C59' H59E 109.5 . .
H59D C59' H59E 109.5 . .
C57' C59' H59F 109.5 . .
H59D C59' H59F 109.5 . .
H59E C59' H59F 109.5 . .
C57' C60' H60D 109.5 . .
C57' C60' H60E 109.5 . .
H60D C60' H60E 109.5 . .
C57' C60' H60F 109.5 . .
H60D C60' H60F 109.5 . .
H60E C60' H60F 109.5 . .
O7 C61 C66 123.1(4) . .
O7 C61 C62 121.7(4) . .
C66 C61 C62 115.2(4) . .
C63 C62 C61 120.2(4) . .
C63 C62 S7 119.9(4) . .
C61 C62 S7 119.8(4) . .
C62 C63 C64 126.4(4) . .
C62 C63 H63 116.8 . .
C64 C63 H63 116.8 . .
C65 C64 C63 111.0(4) . .
C65 C64 C67' 122.6(4) . .
C63 C64 C67' 126.2(4) . .
C65 C64 C67 128.9(4) . .
C63 C64 C67 119.3(4) . .
C64 C65 C66 125.1(4) . .
C64 C65 H65 117.5 . .
C66 C65 H65 117.5 . .
C61 C66 C65 121.9(4) . .
C61 C66 S8 120.8(4) . .
C65 C66 S8 117.3(4) . .
C69 C67 C68 108.7(5) . .
C69 C67 C70 113.9(6) . .
C68 C67 C70 114.3(5) . .
C69 C67 C64 106.0(5) . .
C68 C67 C64 103.2(5) . .
C70 C67 C64 109.9(5) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C69' C67' C68' 111.3(7) . .
C69' C67' C70' 112.6(6) . .
C68' C67' C70' 108.7(6) . .
C69' C67' C64 103.3(5) . .
C68' C67' C64 117.7(6) . .
C70' C67' C64 103.0(6) . .
C67' C68' H68D 109.5 . .
C67' C68' H68E 109.5 . .
H68D C68' H68E 109.5 . .
C67' C68' H68F 109.5 . .
H68D C68' H68F 109.5 . .
H68E C68' H68F 109.5 . .
C67' C69' H69D 109.5 . .
C67' C69' H69E 109.5 . .
H69D C69' H69E 109.5 . .
C67' C69' H69F 109.5 . .
H69D C69' H69F 109.5 . .
H69E C69' H69F 109.5 . .
C67' C70' H70D 109.5 . .
C67' C70' H70E 109.5 . .
H70D C70' H70E 109.5 . .
C67' C70' H70F 109.5 . .
H70D C70' H70F 109.5 . .
H70E C70' H70F 109.5 . .
O8 C71 C76 121.5(5) . .
O8 C71 C72 121.8(4) . .
C76 C71 C72 116.7(5) . .
C73 C72 C71 123.1(5) . .
C73 C72 S8 117.5(4) . .
C71 C72 S8 119.3(4) . .
C72 C73 C74 123.5(5) . .
C72 C73 H73 118.2 . .
C74 C73 H73 118.2 . .
C73 C74 C75 111.5(4) . .
C73 C74 C77' 119.9(4) . .
C75 C74 C77' 128.4(4) . .
C73 C74 C77 126.5(4) . .
C75 C74 C77 122.0(4) . .
C76 C75 C74 123.5(4) . .
C76 C75 H75 118.2 . .
C74 C75 H75 118.2 . .
C75 C76 C71 121.5(5) . .
C75 C76 S5 116.1(4) . .
C71 C76 S5 122.5(4) . .
C80 C77 C78 109.6(6) . .
C80 C77 C79 108.9(5) . .
C78 C77 C79 109.4(6) . .
C80 C77 C74 105.7(6) . .
C78 C77 C74 114.8(5) . .
C79 C77 C74 108.4(5) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C80' C77' C79' 108.6(6) . .
C80' C77' C78' 109.2(6) . .
C79' C77' C78' 110.8(6) . .
C80' C77' C74 107.1(6) . .
C79' C77' C74 110.6(6) . .
C78' C77' C74 110.4(5) . .
C77' C78' H78D 109.5 . .
C77' C78' H78E 109.5 . .
H78D C78' H78E 109.5 . .
C77' C78' H78F 109.5 . .
H78D C78' H78F 109.5 . .
H78E C78' H78F 109.5 . .
C77' C79' H79D 109.5 . .
C77' C79' H79E 109.5 . .
H79D C79' H79E 109.5 . .
C77' C79' H79F 109.5 . .
H79D C79' H79F 109.5 . .
H79E C79' H79F 109.5 . .
C77' C80' H80D 109.5 . .
C77' C80' H80E 109.5 . .
H80D C80' H80E 109.5 . .
C77' C80' H80F 109.5 . .
H80D C80' H80F 109.5 . .
H80E C80' H80F 109.5 . .
O9 C81 C82 120.6(4) . .
O9 C81 C86 122.8(4) . .
C82 C81 C86 116.6(4) . .
C83 C82 C81 120.8(4) . .
C83 C82 S9 122.2(4) . .
C81 C82 S9 117.0(4) . .
C84 C83 C82 123.0(4) . .
C84 C83 H83 118.5 . .
C82 C83 H83 118.5 . .
C83 C84 C85 115.4(4) . .
C83 C84 C87 123.7(4) . .
C85 C84 C87 120.6(4) . .
C83 C84 C87' 120.5(4) . .
C85 C84 C87' 124.0(4) . .
C86 C85 C84 123.3(4) . .
C86 C85 H85A 106.5 . .
C84 C85 H85A 106.5 . .
C86 C85 H85B 106.5 . .
C84 C85 H85B 106.5 . .
H85A C85 H85B 106.5 . .
C85 C86 C81 120.8(4) . .
C85 C86 S10 119.5(4) . .
C81 C86 S10 119.6(4) . .
C90 C87 C84 103.2(5) . .
C90 C87 C88 111.5(5) . .
C84 C87 C88 109.7(5) . .
C90 C87 C89 114.6(5) . .
C84 C87 C89 111.1(5) . .
C88 C87 C89 106.8(5) . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C87 C90 H90A 109.5 . .
C87 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C87 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C89' C87' C84 102.2(6) . .
C89' C87' C90' 112.3(6) . .
C84 C87' C90' 114.4(5) . .
C89' C87' C88' 110.8(5) . .
C84 C87' C88' 105.9(6) . .
C90' C87' C88' 110.8(6) . .
C87' C88' H88D 109.5 . .
C87' C88' H88E 109.5 . .
H88D C88' H88E 109.5 . .
C87' C88' H88F 109.5 . .
H88D C88' H88F 109.5 . .
H88E C88' H88F 109.5 . .
C87' C89' H89D 109.5 . .
C87' C89' H89E 109.5 . .
H89D C89' H89E 109.5 . .
C87' C89' H89F 109.5 . .
H89D C89' H89F 109.5 . .
H89E C89' H89F 109.5 . .
C87' C90' H90D 109.5 . .
C87' C90' H90E 109.5 . .
H90D C90' H90E 109.5 . .
C87' C90' H90F 109.5 . .
H90D C90' H90F 109.5 . .
H90E C90' H90F 109.5 . .
O10 C91 C96 120.0(5) . .
O10 C91 C92 120.3(4) . .
C96 C91 C92 119.7(5) . .
C91 C92 C93 119.6(5) . .
C91 C92 S10 119.4(4) . .
C93 C92 S10 120.9(4) . .
C92 C93 C94 121.1(5) . .
C92 C93 H93 119.4 . .
C94 C93 H93 119.4 . .
C95 C94 C93 117.9(4) . .
C95 C94 C97' 122.0(4) . .
C93 C94 C97' 117.7(4) . .
C95 C94 C97 117.8(4) . .
C93 C94 C97 124.3(4) . .
C94 C95 C96 122.3(5) . .
C94 C95 H95 118.8 . .
C96 C95 H95 118.8 . .
C91 C96 C95 119.3(5) . .
C91 C96 S11 118.6(4) . .
C95 C96 S11 122.0(4) . .
C100 C97 C98 110.5(5) . .
C100 C97 C99 108.1(5) . .
C98 C97 C99 110.2(5) . .
C100 C97 C94 107.2(5) . .
C98 C97 C94 112.1(5) . .
C99 C97 C94 108.6(4) . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C97 C99 H99A 109.5 . .
C97 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C97 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C97 C100 H10D 109.5 . .
C97 C100 H10E 109.5 . .
H10D C100 H10E 109.5 . .
C97 C100 H10F 109.5 . .
H10D C100 H10F 109.5 . .
H10E C100 H10F 109.5 . .
C10A C97' C99' 111.2(6) . .
C10A C97' C98' 107.8(7) . .
C99' C97' C98' 109.4(6) . .
C10A C97' C94 101.9(5) . .
C99' C97' C94 115.4(6) . .
C98' C97' C94 110.7(5) . .
C97' C98' H98D 109.5 . .
C97' C98' H98E 109.5 . .
H98D C98' H98E 109.5 . .
C97' C98' H98F 109.5 . .
H98D C98' H98F 109.5 . .
H98E C98' H98F 109.5 . .
C97' C99' H99D 109.5 . .
C97' C99' H99E 109.5 . .
H99D C99' H99E 109.5 . .
C97' C99' H99F 109.5 . .
H99D C99' H99F 109.5 . .
H99E C99' H99F 109.5 . .
C97' C10A H10G 109.5 . .
C97' C10A H10H 109.5 . .
H10G C10A H10H 109.5 . .
C97' C10A H10I 109.5 . .
H10G C10A H10I 109.5 . .
H10H C10A H10I 109.5 . .
O11 C101 C102 122.8(4) . .
O11 C101 C106 120.3(4) . .
C102 C101 C106 116.8(4) . .
C101 C102 C103 120.9(4) . .
C101 C102 S11 119.7(3) . .
C103 C102 S11 119.4(3) . .
C102 C103 C104 122.5(4) . .
C102 C103 H103 118.7 . .
C104 C103 H103 118.7 . .
C103 C104 C105 116.8(3) . .
C103 C104 C10B 120.3(4) . .
C105 C104 C10B 122.2(4) . .
C103 C104 C107 124.7(4) . .
C105 C104 C107 118.4(4) . .
C106 C105 C104 120.4(4) . .
C106 C105 H105 119.8 . .
C104 C105 H105 119.8 . .
C105 C106 C101 122.2(4) . .
C105 C106 S12 120.0(4) . .
C101 C106 S12 117.7(3) . .
C108 C107 C110 107.4(6) . .
C108 C107 C109 109.9(5) . .
C110 C107 C109 112.7(5) . .
C108 C107 C104 112.7(5) . .
C110 C107 C104 105.9(5) . .
C109 C107 C104 108.2(5) . .
C107 C108 H10J 109.5 . .
C107 C108 H10K 109.5 . .
H10J C108 H10K 109.5 . .
C107 C108 H10L 109.5 . .
H10J C108 H10L 109.5 . .
H10K C108 H10L 109.5 . .
C107 C109 H10M 109.5 . .
C107 C109 H10N 109.5 . .
H10M C109 H10N 109.5 . .
C107 C109 H10O 109.5 . .
H10M C109 H10O 109.5 . .
H10N C109 H10O 109.5 . .
C107 C110 H11A 109.5 . .
C107 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C107 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C10D C10B C10E 112.3(5) . .
C10D C10B C10C 110.3(6) . .
C10E C10B C10C 109.2(6) . .
C10D C10B C104 108.9(6) . .
C10E C10B C104 103.6(6) . .
C10C C10B C104 112.5(5) . .
C10B C10C H10P 109.5 . .
C10B C10C H10Q 109.5 . .
H10P C10C H10Q 109.5 . .
C10B C10C H10R 109.5 . .
H10P C10C H10R 109.5 . .
H10Q C10C H10R 109.5 . .
C10B C10D H10S 109.5 . .
C10B C10D H10T 109.5 . .
H10S C10D H10T 109.5 . .
C10B C10D H10U 109.5 . .
H10S C10D H10U 109.5 . .
H10T C10D H10U 109.5 . .
C10B C10E H10V 109.5 . .
C10B C10E H10W 109.5 . .
H10V C10E H10W 109.5 . .
C10B C10E H10X 109.5 . .
H10V C10E H10X 109.5 . .
H10W C10E H10X 109.5 . .
O12 C111 C112 122.2(4) . .
O12 C111 C116 120.3(3) . .
C112 C111 C116 117.5(4) . .
C111 C112 C113 120.7(4) . .
C111 C112 S12 119.5(3) . .
C113 C112 S12 119.8(3) . .
C114 C113 C112 122.2(4) . .
C114 C113 H113 118.9 . .
C112 C113 H113 118.9 . .
C115 C114 C113 117.0(4) . .
C115 C114 C117 122.0(4) . .
C113 C114 C117 121.0(4) . .
C114 C115 C116 123.1(4) . .
C114 C115 H115 118.5 . .
C116 C115 H115 118.5 . .
C111 C116 C115 119.6(4) . .
C111 C116 S9 120.5(3) . .
C115 C116 S9 119.9(3) . .
C120 C117 C114 115.2(4) . .
C11A C117 C114 116.1(5) . .
C120 C117 C119 116.0(6) . .
C114 C117 C119 112.2(5) . .
C11A C117 C11B 111.3(6) . .
C114 C117 C11B 104.4(4) . .
C11A C117 C11C 107.7(5) . .
C114 C117 C11C 111.1(4) . .
C11B C117 C11C 105.7(5) . .
C120 C117 C118 100.8(6) . .
C114 C117 C118 103.5(5) . .
C119 C117 C118 107.3(7) . .
C117 C118 H11D 109.5 . .
C117 C118 H11E 109.5 . .
H11D C118 H11E 109.5 . .
C117 C118 H11F 109.5 . .
H11D C118 H11F 109.5 . .
H11E C118 H11F 109.5 . .
C117 C119 H11G 109.5 . .
C117 C119 H11H 109.5 . .
H11G C119 H11H 109.5 . .
C117 C119 H11I 109.5 . .
H11G C119 H11I 109.5 . .
H11H C119 H11I 109.5 . .
C117 C120 H12A 109.5 . .
C117 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C117 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C117 C11A H11J 109.5 . .
C117 C11A H11K 109.5 . .
H11J C11A H11K 109.5 . .
C117 C11A H11L 109.5 . .
H11J C11A H11L 109.5 . .
H11K C11A H11L 109.5 . .
C117 C11B H11M 109.5 . .
C117 C11B H11N 109.5 . .
H11M C11B H11N 109.5 . .
C117 C11B H11O 109.5 . .
H11M C11B H11O 109.5 . .
H11N C11B H11O 109.5 . .
C117 C11C H11P 109.5 . .
C117 C11C H11Q 109.5 . .
H11P C11C H11Q 109.5 . .
C117 C11C H11S 109.5 . .
H11P C11C H11S 109.5 . .
H11Q C11C H11S 109.5 . .
O13 C121 C126 121.0(3) . .
O13 C121 C122 121.1(3) . .
C126 C121 C122 117.8(3) . .
C123 C122 C121 119.6(4) . .
C123 C122 S13 120.8(3) . .
C121 C122 S13 119.2(3) . .
C124 C123 C122 122.6(4) . .
C124 C123 H123 118.7 . .
C122 C123 H123 118.7 . .
C123 C124 C125 116.8(4) . .
C123 C124 C127 121.9(4) . .
C125 C124 C127 121.3(3) . .
C126 C125 C124 121.5(4) . .
C126 C125 H125 119.2 . .
C124 C125 H125 119.2 . .
C125 C126 C121 121.6(4) . .
C125 C126 S14 121.6(3) . .
C121 C126 S14 116.3(3) . .
C128 C127 C129 115.6(5) . .
C128 C127 C130 102.3(5) . .
C129 C127 C130 108.6(5) . .
C12A C127 C12C 110.7(6) . .
C128 C127 C124 112.9(4) . .
C129 C127 C124 109.7(4) . .
C130 C127 C124 107.1(4) . .
C12A C127 C124 115.5(4) . .
C12C C127 C124 106.1(5) . .
C12A C127 C12B 106.0(6) . .
C12C C127 C12B 108.8(5) . .
C124 C127 C12B 109.6(5) . .
C127 C128 H12D 109.5 . .
C127 C128 H12E 109.5 . .
H12D C128 H12E 109.5 . .
C127 C128 H12F 109.5 . .
H12D C128 H12F 109.5 . .
H12E C128 H12F 109.5 . .
C127 C129 H12G 109.5 . .
C127 C129 H12H 109.5 . .
H12G C129 H12H 109.5 . .
C127 C129 H12I 109.5 . .
H12G C129 H12I 109.5 . .
H12H C129 H12I 109.5 . .
C127 C130 H13A 109.5 . .
C127 C130 H13B 109.5 . .
H13A C130 H13B 109.5 . .
C127 C130 H13C 109.5 . .
H13A C130 H13C 109.5 . .
H13B C130 H13C 109.5 . .
C127 C12A H12J 109.5 . .
C127 C12A H12K 109.5 . .
H12J C12A H12K 109.5 . .
C127 C12A H12L 109.5 . .
H12J C12A H12L 109.5 . .
H12K C12A H12L 109.5 . .
C127 C12B H12M 109.5 . .
C127 C12B H12N 109.5 . .
H12M C12B H12N 109.5 . .
C127 C12B H12O 109.5 . .
H12M C12B H12O 109.5 . .
H12N C12B H12O 109.5 . .
C127 C12C H12P 109.5 . .
C127 C12C H12Q 109.5 . .
H12P C12C H12Q 109.5 . .
C127 C12C H12R 109.5 . .
H12P C12C H12R 109.5 . .
H12Q C12C H12R 109.5 . .
O14 C131 C136 121.6(3) . .
O14 C131 C132 124.4(4) . .
C136 C131 C132 114.0(3) . .
C133 C132 C131 122.7(4) . .
C133 C132 S14 118.7(3) . .
C131 C132 S14 118.6(3) . .
C134 C133 C132 122.6(4) . .
C134 C133 H133 118.7 . .
C132 C133 H133 118.7 . .
C133 C134 C135 116.2(4) . .
C133 C134 C137 126.0(4) . .
C135 C134 C137 117.7(3) . .
C136 C135 C134 123.1(4) . .
C136 C135 H135 118.4 . .
C134 C135 H135 118.4 . .
C135 C136 C131 121.3(4) . .
C135 C136 S15 120.2(3) . .
C131 C136 S15 118.5(3) . .
C140 C137 C139 103.9(5) . .
C140 C137 C138 111.1(5) . .
C139 C137 C138 106.9(5) . .
C140 C137 C134 110.0(4) . .
C139 C137 C134 113.4(4) . .
C13B C137 C134 107.1(4) . .
C138 C137 C134 111.2(4) . .
C13B C137 C13C 110.1(5) . .
C134 C137 C13C 105.3(4) . .
C13B C137 C13A 110.3(5) . .
C134 C137 C13A 115.9(4) . .
C13C C137 C13A 107.9(5) . .
C137 C138 H13D 109.5 . .
C137 C138 H13E 109.5 . .
H13D C138 H13E 109.5 . .
C137 C138 H13F 109.5 . .
H13D C138 H13F 109.5 . .
H13E C138 H13F 109.5 . .
C137 C139 H13G 109.5 . .
C137 C139 H13H 109.5 . .
H13G C139 H13H 109.5 . .
C137 C139 H13I 109.5 . .
H13G C139 H13I 109.5 . .
H13H C139 H13I 109.5 . .
C137 C140 H14A 109.5 . .
C137 C140 H14B 109.5 . .
H14A C140 H14B 109.5 . .
C137 C140 H14C 109.5 . .
H14A C140 H14C 109.5 . .
H14B C140 H14C 109.5 . .
C137 C13A H13J 109.5 . .
C137 C13A H13K 109.5 . .
H13J C13A H13K 109.5 . .
C137 C13A H13L 109.5 . .
H13J C13A H13L 109.5 . .
H13K C13A H13L 109.5 . .
C137 C13B H13M 109.5 . .
C137 C13B H13N 109.5 . .
H13M C13B H13N 109.5 . .
C137 C13B H13O 109.5 . .
H13M C13B H13O 109.5 . .
H13N C13B H13O 109.5 . .
C137 C13C H13P 109.5 . .
C137 C13C H13Q 109.5 . .
H13P C13C H13Q 109.5 . .
C137 C13C H13R 109.5 . .
H13P C13C H13R 109.5 . .
H13Q C13C H13R 109.5 . .
O15 C141 C142 122.6(4) . .
O15 C141 C146 123.5(4) . .
C142 C141 C146 113.9(4) . .
C143 C142 C141 123.0(4) . .
C143 C142 S15 119.0(3) . .
C141 C142 S15 118.1(3) . .
C142 C143 C144 121.6(4) . .
C142 C143 H143 119.2 . .
C144 C143 H143 119.2 . .
C145 C144 C143 117.1(4) . .
C145 C144 C147 121.3(4) . .
C143 C144 C147 121.7(4) . .
C144 C145 C146 122.1(4) . .
C144 C145 H145 118.9 . .
C146 C145 H145 118.9 . .
C145 C146 C141 122.3(4) . .
C145 C146 S16 117.6(3) . .
C141 C146 S16 120.1(3) . .
C150 C147 C149 108.2(6) . .
C14C C147 C144 108.1(4) . .
C150 C147 C144 114.3(5) . .
C149 C147 C144 107.2(6) . .
C14C C147 C14A 104.1(6) . .
C144 C147 C14A 116.4(4) . .
C150 C147 C148 118.6(8) . .
C149 C147 C148 108.1(9) . .
C144 C147 C148 99.7(6) . .
C14C C147 C14B 112.7(5) . .
C144 C147 C14B 108.9(4) . .
C14A C147 C14B 106.7(5) . .
C147 C148 H14D 109.5 . .
C147 C148 H14E 109.5 . .
H14D C148 H14E 109.5 . .
C147 C148 H14F 109.5 . .
H14D C148 H14F 109.5 . .
H14E C148 H14F 109.5 . .
C147 C149 H14G 109.5 . .
C147 C149 H14H 109.5 . .
H14G C149 H14H 109.5 . .
C147 C149 H14I 109.5 . .
H14G C149 H14I 109.5 . .
H14H C149 H14I 109.5 . .
C147 C150 H15A 109.5 . .
C147 C150 H15B 109.5 . .
H15A C150 H15B 109.5 . .
C147 C150 H15C 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
C147 C14A H14J 109.5 . .
C147 C14A H14K 109.5 . .
H14J C14A H14K 109.5 . .
C147 C14A H14L 109.5 . .
H14J C14A H14L 109.5 . .
H14K C14A H14L 109.5 . .
C147 C14B H14M 109.5 . .
C147 C14B H14N 109.5 . .
H14M C14B H14N 109.5 . .
C147 C14B H14O 109.5 . .
H14M C14B H14O 109.5 . .
H14N C14B H14O 109.5 . .
C147 C14C H14P 109.5 . .
C147 C14C H14Q 109.5 . .
H14P C14C H14Q 109.5 . .
C147 C14C H14R 109.5 . .
H14P C14C H14R 109.5 . .
H14Q C14C H14R 109.5 . .
O16 C151 C156 122.0(4) . .
O16 C151 C152 122.0(4) . .
C156 C151 C152 116.0(4) . .
C153 C152 C151 122.0(4) . .
C153 C152 S16 122.3(4) . .
C151 C152 S16 115.2(3) . .
C152 C153 C154 122.6(4) . .
C152 C153 H153 118.7 . .
C154 C153 H153 118.7 . .
C153 C154 C155 115.7(4) . .
C153 C154 C157 121.1(4) . .
C155 C154 C157 123.2(4) . .
C153 C154 C15A 119.3(4) . .
C155 C154 C15A 124.8(4) . .
C156 C155 C154 122.6(4) . .
C156 C155 H155 118.7 . .
C154 C155 H155 118.7 . .
C155 C156 C151 121.1(4) . .
C155 C156 S13 119.5(3) . .
C151 C156 S13 119.2(4) . .
C160 C157 C158 105.3(5) . .
C160 C157 C159 109.3(6) . .
C158 C157 C159 111.2(6) . .
C160 C157 C154 105.8(5) . .
C158 C157 C154 114.5(5) . .
C159 C157 C154 110.5(5) . .
C157 C158 H15D 109.5 . .
C157 C158 H15E 109.5 . .
H15D C158 H15E 109.5 . .
C157 C158 H15F 109.5 . .
H15D C158 H15F 109.5 . .
H15E C158 H15F 109.5 . .
C157 C159 H15G 109.5 . .
C157 C159 H15H 109.5 . .
H15G C159 H15H 109.5 . .
C157 C159 H15I 109.5 . .
H15G C159 H15I 109.5 . .
H15H C159 H15I 109.5 . .
C157 C160 H16A 109.5 . .
C157 C160 H16B 109.5 . .
H16A C160 H16B 109.5 . .
C157 C160 H16C 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
C15C C15A C15B 110.6(7) . .
C15C C15A C15D 109.2(7) . .
C15B C15A C15D 110.1(5) . .
C15C C15A C154 105.3(4) . .
C15B C15A C154 103.7(6) . .
C15D C15A C154 117.7(6) . .
C15A C15B H15J 109.5 . .
C15A C15B H15K 109.5 . .
H15J C15B H15K 109.5 . .
C15A C15B H15L 109.5 . .
H15J C15B H15L 109.5 . .
H15K C15B H15L 109.5 . .
C15A C15C H15M 109.5 . .
C15A C15C H15N 109.5 . .
H15M C15C H15N 109.5 . .
C15A C15C H15O 109.5 . .
H15M C15C H15O 109.5 . .
H15N C15C H15O 109.5 . .
C15A C15D H15P 109.5 . .
C15A C15D H15Q 109.5 . .
H15P C15D H15Q 109.5 . .
C15A C15D H15R 109.5 . .
H15P C15D H15R 109.5 . .
H15Q C15D H15R 109.5 . .
O17 C161 C162 123.2(4) . .
O17 C161 C166 122.3(4) . .
C162 C161 C166 114.4(4) . .
C163 C162 C161 125.7(4) . .
C163 C162 S17 118.8(3) . .
C161 C162 S17 115.4(3) . .
C162 C163 C164 121.0(4) . .
C162 C163 H163 119.5 . .
C164 C163 H163 119.5 . .
C163 C164 C165 114.5(4) . .
C163 C164 C16A 125.2(5) . .
C165 C164 C16A 120.2(5) . .
C163 C164 C167 123.0(5) . .
C165 C164 C167 122.4(5) . .
C166 C165 C164 122.8(4) . .
C166 C165 H165 118.6 . .
C164 C165 H165 118.6 . .
C165 C166 C161 121.5(4) . .
C165 C166 S18 120.0(4) . .
C161 C166 S18 118.3(3) . .
C169 C167 C168 103.0(5) . .
C169 C167 C170 110.4(7) . .
C168 C167 C170 110.9(7) . .
C169 C167 C164 105.9(5) . .
C168 C167 C164 115.6(5) . .
C170 C167 C164 110.5(6) . .
C167 C168 H16D 109.5 . .
C167 C168 H16E 109.5 . .
H16D C168 H16E 109.5 . .
C167 C168 H16F 109.5 . .
H16D C168 H16F 109.5 . .
H16E C168 H16F 109.5 . .
C167 C169 H16G 109.5 . .
C167 C169 H16H 109.5 . .
H16G C169 H16H 109.5 . .
C167 C169 H16I 109.5 . .
H16G C169 H16I 109.5 . .
H16H C169 H16I 109.5 . .
C167 C170 H17A 109.5 . .
C167 C170 H17B 109.5 . .
H17A C170 H17B 109.5 . .
C167 C170 H17C 109.5 . .
H17A C170 H17C 109.5 . .
H17B C170 H17C 109.5 . .
C16B C16A C16D 107.8(7) . .
C16B C16A C16C 109.2(8) . .
C16D C16A C16C 108.7(6) . .
C16B C16A C164 107.6(5) . .
C16D C16A C164 112.5(6) . .
C16C C16A C164 110.9(6) . .
C16A C16B H16J 109.5 . .
C16A C16B H16K 109.5 . .
H16J C16B H16K 109.5 . .
C16A C16B H16L 109.5 . .
H16J C16B H16L 109.5 . .
H16K C16B H16L 109.5 . .
C16A C16C H16M 109.5 . .
C16A C16C H16N 109.5 . .
H16M C16C H16N 109.5 . .
C16A C16C H16O 109.5 . .
H16M C16C H16O 109.5 . .
H16N C16C H16O 109.5 . .
C16A C16D H16P 109.5 . .
C16A C16D H16Q 109.5 . .
H16P C16D H16Q 109.5 . .
C16A C16D H16R 109.5 . .
H16P C16D H16R 109.5 . .
H16Q C16D H16R 109.5 . .
O18 C171 C172 121.4(3) . .
O18 C171 C176 120.1(4) . .
C172 C171 C176 118.6(3) . .
C171 C172 C173 120.6(4) . .
C171 C172 S18 118.5(3) . .
C173 C172 S18 120.8(3) . .
C174 C173 C172 122.4(4) . .
C174 C173 H173 118.8 . .
C172 C173 H173 118.8 . .
C173 C174 C175 116.4(4) . .
C173 C174 C177 120.0(4) . .
C175 C174 C177 123.6(4) . .
C174 C175 C176 122.9(4) . .
C174 C175 H175 118.6 . .
C176 C175 H175 118.6 . .
C175 C176 C171 119.1(4) . .
C175 C176 S19 121.9(3) . .
C171 C176 S19 118.9(3) . .
C17A C177 C17B 109.9(6) . .
C17A C177 C17C 115.4(6) . .
C17B C177 C17C 95.8(6) . .
C178 C177 C179 111.3(5) . .
C17A C177 C174 117.8(5) . .
C17B C177 C174 109.8(5) . .
C178 C177 C174 106.0(4) . .
C17C C177 C174 105.9(5) . .
C179 C177 C174 109.5(4) . .
C178 C177 C180 106.3(5) . .
C179 C177 C180 110.7(5) . .
C174 C177 C180 112.9(4) . .
C177 C178 H17D 109.5 . .
C177 C178 H17E 109.5 . .
H17D C178 H17E 109.5 . .
C177 C178 H17F 109.5 . .
H17D C178 H17F 109.5 . .
H17E C178 H17F 109.5 . .
C177 C179 H17G 109.5 . .
C177 C179 H17H 109.5 . .
H17G C179 H17H 109.5 . .
C177 C179 H17I 109.5 . .
H17G C179 H17I 109.5 . .
H17H C179 H17I 109.5 . .
C177 C180 H18D 109.5 . .
C177 C180 H18E 109.5 . .
H18D C180 H18E 109.5 . .
C177 C180 H18F 109.5 . .
H18D C180 H18F 109.5 . .
H18E C180 H18F 109.5 . .
C177 C17A H17J 109.5 . .
C177 C17A H17K 109.5 . .
H17J C17A H17K 109.5 . .
C177 C17A H17L 109.5 . .
H17J C17A H17L 109.5 . .
H17K C17A H17L 109.5 . .
C177 C17B H17M 109.5 . .
C177 C17B H17N 109.5 . .
H17M C17B H17N 109.5 . .
C177 C17B H17O 109.5 . .
H17M C17B H17O 109.5 . .
H17N C17B H17O 109.5 . .
C177 C17C H17P 109.5 . .
C177 C17C H17Q 109.5 . .
H17P C17C H17Q 109.5 . .
C177 C17C H17R 109.5 . .
H17P C17C H17R 109.5 . .
H17Q C17C H17R 109.5 . .
O19 C181 C182 122.4(3) . .
O19 C181 C186 119.2(3) . .
C182 C181 C186 118.4(3) . .
C181 C182 C183 120.3(3) . .
C181 C182 S19 119.1(3) . .
C183 C182 S19 120.5(3) . .
C184 C183 C182 121.9(4) . .
C184 C183 H183 119.1 . .
C182 C183 H183 119.1 . .
C183 C184 C185 117.9(3) . .
C183 C184 C187 122.6(3) . .
C185 C184 C187 119.4(3) . .
C184 C185 C186 121.2(4) . .
C184 C185 H185 119.4 . .
C186 C185 H185 119.4 . .
C185 C186 C181 120.4(3) . .
C185 C186 S20 120.6(3) . .
C181 C186 S20 118.9(3) . .
C189 C187 C190 105.6(4) . .
C189 C187 C188 104.3(4) . .
C190 C187 C188 110.5(4) . .
C189 C187 C184 111.4(3) . .
C190 C187 C184 111.4(3) . .
C188 C187 C184 113.2(4) . .
C187 C188 H18G 109.5 . .
C187 C188 H18H 109.5 . .
H18G C188 H18H 109.5 . .
C187 C188 H18I 109.5 . .
H18G C188 H18I 109.5 . .
H18H C188 H18I 109.5 . .
C187 C189 H18J 109.5 . .
C187 C189 H18K 109.5 . .
H18J C189 H18K 109.5 . .
C187 C189 H18L 109.5 . .
H18J C189 H18L 109.5 . .
H18K C189 H18L 109.5 . .
C187 C190 H19D 109.5 . .
C187 C190 H19E 109.5 . .
H19D C190 H19E 109.5 . .
C187 C190 H19F 109.5 . .
H19D C190 H19F 109.5 . .
H19E C190 H19F 109.5 . .
O20 C191 C196 120.6(3) . .
O20 C191 C192 121.9(4) . .
C196 C191 C192 117.5(3) . .
C193 C192 C191 121.0(4) . .
C193 C192 S20 120.0(3) . .
C191 C192 S20 118.9(3) . .
C192 C193 C194 120.9(4) . .
C192 C193 H193 119.6 . .
C194 C193 H193 119.6 . .
C195 C194 C193 117.4(4) . .
C195 C194 C197 120.8(4) . .
C193 C194 C197 121.8(3) . .
C194 C195 C196 123.0(4) . .
C194 C195 H195 118.5 . .
C196 C195 H195 118.5 . .
C195 C196 C191 120.2(4) . .
C195 C196 S17 120.1(3) . .
C191 C196 S17 119.7(3) . .
C19B C197 C19A 110.1(6) . .
C19B C197 C194 114.7(6) . .
C19A C197 C194 108.1(4) . .
C198 C197 C194 113.6(4) . .
C19B C197 C19C 113.0(7) . .
C19A C197 C19C 106.4(6) . .
C194 C197 C19C 104.0(5) . .
C198 C197 C200 109.2(5) . .
C194 C197 C200 105.6(5) . .
C198 C197 C199 112.0(5) . .
C194 C197 C199 108.4(4) . .
C200 C197 C199 107.8(5) . .
C197 C198 H19G 109.5 . .
C197 C198 H19H 109.5 . .
H19G C198 H19H 109.5 . .
C197 C198 H19I 109.5 . .
H19G C198 H19I 109.5 . .
H19H C198 H19I 109.5 . .
C197 C199 H19J 109.5 . .
C197 C199 H19K 109.5 . .
H19J C199 H19K 109.5 . .
C197 C199 H19L 109.5 . .
H19J C199 H19L 109.5 . .
H19K C199 H19L 109.5 . .
C197 C200 H20D 109.5 . .
C197 C200 H20E 109.5 . .
H20D C200 H20E 109.5 . .
C197 C200 H20F 109.5 . .
H20D C200 H20F 109.5 . .
H20E C200 H20F 109.5 . .
C197 C19A H19M 109.5 . .
C197 C19A H19N 109.5 . .
H19M C19A H19N 109.5 . .
C197 C19A H19O 109.5 . .
H19M C19A H19O 109.5 . .
H19N C19A H19O 109.5 . .
C197 C19B H19P 109.5 . .
C197 C19B H19Q 109.5 . .
H19P C19B H19Q 109.5 . .
C197 C19B H19R 109.5 . .
H19P C19B H19R 109.5 . .
H19Q C19B H19R 109.5 . .
C197 C19C H19S 109.5 . .
C197 C19C H19T 109.5 . .
H19S C19C H19T 109.5 . .
C197 C19C H19U 109.5 . .
H19S C19C H19U 109.5 . .
H19T C19C H19U 109.5 . .
C202 C201 C206 120.1(4) . .
C202 C201 C207 120.5(4) . .
C206 C201 C207 119.3(4) . .
C201 C202 C203 119.7(4) . .
C201 C202 H202 120.2 . .
C203 C202 H202 120.2 . .
C202 C203 C204 119.9(4) . .
C202 C203 C211 119.9(4) . .
C204 C203 C211 120.2(4) . .
C205 C204 C203 119.5(4) . .
C205 C204 H204 120.2 . .
C203 C204 H204 120.2 . .
C206 C205 C204 120.0(4) . .
C206 C205 C208 120.8(3) . .
C204 C205 C208 118.9(4) . .
C205 C206 C201 120.8(4) . .
C205 C206 H206 119.6 . .
C201 C206 H206 119.6 . .
O24 C207 O23 128.2(4) . .
O24 C207 C201 115.7(4) . .
O23 C207 C201 116.0(3) . .
O22 C208 O21 127.6(4) . .
O22 C208 C205 118.3(3) . .
O21 C208 C205 114.1(3) . .
N1 C209 C210 124.8(4) . .
N1 C209 H209 117.6 . .
C210 C209 H209 117.6 . .
C209 C210 C211 118.8(4) . .
C209 C210 H210 120.6 . .
C211 C210 H210 120.6 . .
C212 C211 C210 116.5(4) . .
C212 C211 C203 121.7(4) . .
C210 C211 C203 121.8(4) . .
C211 C212 C213 120.7(4) . .
C211 C212 H212 119.6 . .
C213 C212 H212 119.6 . .
N1 C213 C212 121.7(4) . .
N1 C213 H213 119.1 . .
C212 C213 H213 119.1 . .
C219 C214 C215 118.5(4) . .
C219 C214 C220 119.4(4) . .
C215 C214 C220 122.0(4) . .
C214 C215 C216 121.6(4) . .
C214 C215 H215 119.2 . .
C216 C215 H215 119.2 . .
C217 C216 C215 116.6(4) . .
C217 C216 C224 121.7(4) . .
C215 C216 C224 121.7(4) . .
C216 C217 C218 124.6(4) . .
C216 C217 H217 117.7 . .
C218 C217 H217 117.7 . .
C217 C218 C219 116.3(3) . .
C217 C218 C221 128.9(5) . .
C219 C218 C221 114.7(4) . .
C217 C218 C22A 122.9(3) . .
C219 C218 C22A 120.3(3) . .
C214 C219 C218 122.1(4) . .
C214 C219 H219 118.9 . .
C218 C219 H219 118.9 . .
O25 C220 O26 130.0(4) . .
O25 C220 C214 117.9(3) . .
O26 C220 C214 112.2(3) . .
N2 C222 C223 124.6(4) . .
N2 C222 H222 117.7 . .
C223 C222 H222 117.7 . .
C222 C223 C224 121.5(5) . .
C222 C223 H223 119.3 . .
C224 C223 H223 119.3 . .
C225 C224 C223 112.8(4) . .
C225 C224 C216 123.3(4) . .
C223 C224 C216 123.8(4) . .
C224 C225 C226 122.1(4) . .
C224 C225 H225 118.9 . .
C226 C225 H225 118.9 . .
N2 C226 C225 123.1(4) . .
N2 C226 H226 118.4 . .
C225 C226 H226 118.4 . .
C228 C227 C232 119.4(4) . .
C228 C227 C233 119.6(3) . .
C232 C227 C233 120.8(4) . .
C227 C228 C229 121.1(4) . .
C227 C228 H228 119.5 . .
C229 C228 H228 119.5 . .
C230 C229 C228 119.1(4) . .
C230 C229 C234 122.1(4) . .
C228 C229 C234 118.7(3) . .
C231 C230 C229 121.2(4) . .
C231 C230 H230 119.4 . .
C229 C230 H230 119.4 . .
C230 C231 C232 119.6(4) . .
C230 C231 C237 120.0(4) . .
C232 C231 C237 120.1(4) . .
C227 C232 C231 119.4(4) . .
C227 C232 H232 120.3 . .
C231 C232 H232 120.3 . .
O29 C233 O30 127.6(4) . .
O29 C233 C227 116.3(3) . .
O30 C233 C227 116.1(3) . .
O31 C234 O32 127.0(4) . .
O31 C234 C229 116.7(4) . .
O32 C234 C229 116.3(3) . .
N3 C235 C236 123.7(4) . .
N3 C235 H235 118.2 . .
C236 C235 H235 118.2 . .
C237 C236 C235 119.0(4) . .
C237 C236 H236 120.5 . .
C235 C236 H236 120.5 . .
C236 C237 C238 118.4(4) . .
C236 C237 C231 121.5(4) . .
C238 C237 C231 120.0(4) . .
C237 C238 C239 117.5(4) . .
C237 C238 H238 121.3 . .
C239 C238 H238 121.3 . .
N3 C239 C238 125.0(4) . .
N3 C239 H239 117.5 . .
C238 C239 H239 117.5 . .
C241 C240 C245 118.3(4) . .
C241 C240 C246 119.1(3) . .
C245 C240 C246 122.6(4) . .
C240 C241 C242 121.0(4) . .
C240 C241 H241 119.5 . .
C242 C241 H241 119.5 . .
C243 C242 C241 120.4(4) . .
C243 C242 C247 123.5(4) . .
C241 C242 C247 116.1(4) . .
C242 C243 C244 120.5(4) . .
C242 C243 H243 119.8 . .
C244 C243 H243 119.8 . .
C243 C244 C245 118.3(4) . .
C243 C244 C250 121.2(4) . .
C245 C244 C250 120.3(4) . .
C240 C245 C244 121.4(4) . .
C240 C245 H245 119.3 . .
C244 C245 H245 119.3 . .
O33 C246 O34 128.4(4) . .
O33 C246 C240 116.0(3) . .
O34 C246 C240 115.6(3) . .
O35 C247 O36 124.2(4) . .
O35 C247 C242 118.8(4) . .
O36 C247 C242 116.7(4) . .
N4 C248 C249 123.1(4) . .
N4 C248 H248 118.4 . .
C249 C248 H248 118.4 . .
C248 C249 C250 121.6(4) . .
C248 C249 H249 119.2 . .
C250 C249 H249 119.2 . .
C249 C250 C251 115.1(4) . .
C249 C250 C244 124.3(4) . .
C251 C250 C244 120.6(4) . .
C250 C251 C252 120.8(4) . .
C250 C251 H251 119.6 . .
C252 C251 H251 119.6 . .
N4 C252 C251 122.7(4) . .
N4 C252 H252 118.7 . .
C251 C252 H252 118.7 . .
C258 C253 C254 116.6(4) . .
C258 C253 C259 120.7(4) . .
C254 C253 C259 122.7(3) . .
C255 C254 C253 123.6(4) . .
C255 C254 H254 118.2 . .
C253 C254 H254 118.2 . .
C254 C255 C256 118.6(4) . .
C254 C255 C260 124.8(4) . .
C256 C255 C260 116.6(4) . .
C255 C256 C257 121.4(4) . .
C255 C256 H256 119.3 . .
C257 C256 H256 119.3 . .
C258 C257 C256 115.3(4) . .
C258 C257 C263 122.6(4) . .
C256 C257 C263 121.7(4) . .
C253 C258 C257 124.3(4) . .
C253 C258 H258 117.8 . .
C257 C258 H258 117.8 . .
O38 C259 O37 125.5(4) . .
O38 C259 C253 116.9(4) . .
O37 C259 C253 117.6(3) . .
O39 C260 O40 121.1(4) . .
O39 C260 C255 119.3(4) . .
O40 C260 C255 119.6(4) . .
O39 C260 Ni8 62.8(2) . 2
O40 C260 Ni8 58.5(2) . 2
C255 C260 Ni8 174.6(3) . 2
N5 C261 C262 123.0(5) . .
N5 C261 H261 118.5 . .
C262 C261 H261 118.5 . .
C263 C262 C261 121.3(5) . .
C263 C262 H262 119.4 . .
C261 C262 H262 119.4 . .
C262 C263 C264 115.8(4) . .
C262 C263 C257 123.1(4) . .
C264 C263 C257 120.5(4) . .
C263 C264 C265 119.5(5) . .
C263 C264 H264 120.3 . .
C265 C264 H264 120.3 . .
N5 C265 C264 120.8(4) . .
N5 C265 H265 119.6 . .
C264 C265 H265 119.6 . .
C271 C266 C267 119.3(4) . .
C271 C266 C272 120.8(4) . .
C267 C266 C272 119.5(4) . .
C268 C267 C266 119.6(4) . .
C268 C267 H267 120.2 . .
C266 C267 H267 120.2 . .
C269 C268 C267 119.7(4) . .
C269 C268 C273 118.8(4) . .
C267 C268 C273 121.1(4) . .
C268 C269 C270 121.2(4) . .
C268 C269 H269 119.4 . .
C270 C269 H269 119.4 . .
C271 C270 C269 120.6(4) . .
C271 C270 C276 119.5(4) . .
C269 C270 C276 119.8(4) . .
C270 C271 C266 119.6(4) . .
C270 C271 H271 120.2 . .
C266 C271 H271 120.2 . .
O42 C272 O41 127.6(4) . .
O42 C272 C266 116.8(4) . .
O41 C272 C266 115.6(3) . .
O43 C273 O44 127.6(4) . .
O43 C273 C268 118.1(4) . .
O44 C273 C268 114.4(3) . .
N6 C274 C275 124.1(4) . .
N6 C274 H274 118.0 . .
C275 C274 H274 118.0 . .
C276 C275 C274 119.7(4) . .
C276 C275 H275 120.2 . .
C274 C275 H275 120.2 . .
C277 C276 C275 114.5(4) . .
C277 C276 C270 121.7(4) . .
C275 C276 C270 123.6(4) . .
C276 C277 C278 122.7(5) . .
C276 C277 H277 118.7 . .
C278 C277 H277 118.7 . .
N6 C278 C277 122.4(5) . .
N6 C278 H278 118.8 . .
C277 C278 H278 118.8 . .
C280 C279 C284 120.4(4) . .
C280 C279 C285 119.2(3) . .
C284 C279 C285 120.2(3) . .
C279 C280 C281 121.7(4) . .
C279 C280 H280 119.1 . .
C281 C280 H280 119.1 . .
C282 C281 C280 117.6(4) . .
C282 C281 C286 118.6(4) . .
C280 C281 C286 123.6(3) . .
C281 C282 C283 122.6(4) . .
C281 C282 H282 118.7 . .
C283 C282 H282 118.7 . .
C284 C283 C282 117.2(4) . .
C284 C283 C289 123.7(3) . .
C282 C283 C289 119.1(3) . .
C279 C284 C283 120.4(4) . .
C279 C284 H284 119.8 . .
C283 C284 H284 119.8 . .
O46 C285 O45 125.4(4) . .
O46 C285 C279 117.0(3) . .
O45 C285 C279 117.5(3) . .
O47 C286 O48 128.1(4) . .
O47 C286 C281 118.7(3) . .
O48 C286 C281 113.1(3) . .
N7 C287 C288 125.8(4) . .
N7 C287 H287 117.1 . .
C288 C287 H287 117.1 . .
C287 C288 C289 119.5(4) . .
C287 C288 H288 120.2 . .
C289 C288 H288 120.2 . .
C288 C289 C290 114.8(4) . .
C288 C289 C283 123.5(4) . .
C290 C289 C283 121.7(4) . .
C291 C290 C289 120.8(4) . .
C291 C290 H290 119.6 . .
C289 C290 H290 119.6 . .
N7 C291 C290 123.3(4) . .
N7 C291 H291 118.4 . .
C290 C291 H291 118.4 . .
C293 C292 C297 120.3(4) . .
C293 C292 C298 121.9(3) . .
C297 C292 C298 117.8(3) . .
C292 C293 C294 120.3(4) . .
C292 C293 H293 119.8 . .
C294 C293 H293 119.8 . .
C293 C294 C295 120.4(4) . .
C293 C294 C299 123.5(3) . .
C295 C294 C299 116.1(3) . .
C294 C295 C296 119.4(4) . .
C294 C295 H295 120.3 . .
C296 C295 H295 120.3 . .
C297 C296 C295 118.4(3) . .
C297 C296 C302 119.6(5) . .
C295 C296 C302 121.4(5) . .
C297 C296 C30C 120.4(5) . .
C295 C296 C30C 120.8(5) . .
C292 C297 C296 121.1(4) . .
C292 C297 H297 119.4 . .
C296 C297 H297 119.4 . .
O50 C298 O49 125.1(4) . .
O50 C298 C292 118.6(3) . .
O49 C298 C292 116.3(3) . .
O51 C299 O52 120.6(4) . .
O51 C299 C294 119.0(3) . .
O52 C299 C294 120.4(3) . .
O51 C299 Ni15 62.3(2) . 2
O52 C299 Ni15 58.30(19) . 2
C294 C299 Ni15 178.6(3) . 2
C300 N8 C304 114.7(7) . .
C300 N8 Ni16 127.4(5) . .
C304 N8 Ni16 117.6(5) . .
C301 C300 N8 123.0(8) . .
C301 C300 H300 118.5 . .
N8 C300 H300 118.5 . .
C302 C301 C300 121.6(8) . .
C302 C301 H301 119.2 . .
C300 C301 H301 119.2 . .
C301 C302 C303 118.8(6) . .
C301 C302 C296 122.2(7) . .
C303 C302 C296 119.0(6) . .
C304 C303 C302 118.5(7) . .
C304 C303 H303 120.7 . .
C302 C303 H303 120.7 . .
C303 C304 N8 123.2(8) . .
C303 C304 H304 118.4 . .
N8 C304 H304 118.4 . .
C30A N8' C30E 121.8(7) . .
C30A N8' Ni16 114.4(5) . .
C30E N8' Ni16 121.0(5) . .
N8' C30A C30B 121.1(7) . .
N8' C30A H30G 119.4 . .
C30B C30A H30G 119.4 . .
C30A C30B C30C 119.0(7) . .
C30A C30B H30H 120.5 . .
C30C C30B H30H 120.5 . .
C30D C30C C30B 114.7(6) . .
C30D C30C C296 126.0(7) . .
C30B C30C C296 119.2(7) . .
C30E C30D C30C 123.2(8) . .
C30E C30D H30I 118.4 . .
C30C C30D H30I 118.4 . .
N8' C30E C30D 119.9(8) . .
N8' C30E H30J 120.0 . .
C30D C30E H30J 120.0 . .
C31A O53' Ni5 128.1(5) . .
C31A O53' Ni6 134.0(5) . .
Ni5 O53' Ni6 91.88(18) . .
C31A O54' Ni8 133.6(4) . .
O53' C31A O54' 124.0(6) . .
O53' C31A H31A 118.0 . .
O54' C31A H31A 118.0 . .
C311 O53 Ni5 125.3(6) . .
C311 O53 Ni6 137.9(6) . .
Ni5 O53 Ni6 92.6(2) . .
C311 O54 Ni8 134.3(5) . .
C312 O55 H55O 109.5 . .
C313 N9 C317 108.2(5) . .
C310 C305 C306 122.4(5) . .
C310 C305 C311 117.1(4) . .
C306 C305 C311 120.5(4) . .
C307 C306 C305 111.6(5) . .
C307 C306 H306 124.2 . .
C305 C306 H306 124.2 . .
C308 C307 C306 125.1(5) . .
C308 C307 C312 117.6(4) . .
C306 C307 C312 117.3(4) . .
C307 C308 C309 123.3(6) . .
C307 C308 H308 118.3 . .
C309 C308 H308 118.3 . .
C310 C309 C308 110.9(5) . .
C310 C309 C315 129.5(5) . .
C308 C309 C315 119.5(5) . .
C305 C310 C309 126.5(5) . .
C305 C310 H310 116.8 . .
C309 C310 H310 116.8 . .
O53 C311 O54 122.5(6) . .
O53 C311 C305 122.2(5) . .
O54 C311 C305 115.2(5) . .
O55 C312 O56 120.3(6) . .
O55 C312 C307 124.7(5) . .
O56 C312 C307 114.1(5) . .
N9 C313 C314 124.8(6) . .
N9 C313 H313 117.6 . .
C314 C313 H313 117.6 . .
C315 C314 C313 123.0(6) . .
C315 C314 H314 118.5 . .
C313 C314 H314 118.5 . .
C316 C315 C314 115.1(5) . .
C316 C315 C309 122.1(5) . .
C314 C315 C309 122.5(5) . .
C315 C316 C317 116.6(5) . .
C315 C316 H316 121.7 . .
C317 C316 H316 121.7 . .
N9 C317 C316 131.7(6) . .
N9 C317 H317 114.1 . .
C316 C317 H317 114.1 . .
C318 O57 Ni15 114.6(4) . .
C318 O58 Ni14 130.4(5) . .
C318 O58 Ni13 120.1(5) . .
Ni14 O58 Ni13 96.48(19) . .
C318 O59 Ni16 120.4(4) . .
O58 C318 O57 123.4(7) . .
O58 C318 O59 118.3(7) . .
O57 C318 O59 115.6(7) . .
C31B O57' Ni15 152.9(7) . .
C31B O58' Ni13 133.2(6) . .
C31B O58' Ni16 132.1(6) . .
Ni13 O58' Ni16 94.7(3) . .
O58' C31B O57' 93.6(6) . .
O58' C31B N10 131.6(10) . .
O57' C31B N10 133.1(9) . .
C31B N10 C31C 134.1(7) . .
C31B N10 C31D 123.7(7) . .
C31C N10 C31D 102.1(5) . .
N10 C31C H31B 109.5 . .
N10 C31C H31C 109.5 . .
H31B C31C H31C 109.5 . .
N10 C31C H31D 109.5 . .
H31B C31C H31D 109.5 . .
H31C C31C H31D 109.5 . .
N10 C31D H31E 109.5 . .
N10 C31D H31F 109.5 . .
H31E C31D H31F 109.5 . .
N10 C31D H31G 109.5 . .
H31E C31D H31G 109.5 . .
H31F C31D H31G 109.5 . .
C319 O60 Ni7 132.4(6) . .
O60 C319 N11 132.9(7) . .
O60 C319 H319 113.6 . .
N11 C319 H319 113.6 . .
C319 N11 C320 119.1(6) . .
C319 N11 C321 113.4(6) . .
C320 N11 C321 115.6(6) . .
N11 C320 H32A 109.5 . .
N11 C320 H32B 109.5 . .
H32A C320 H32B 109.5 . .
N11 C320 H32C 109.5 . .
H32A C320 H32C 109.5 . .
H32B C320 H32C 109.5 . .
N11 C321 H32D 109.5 . .
N11 C321 H32E 109.5 . .
H32D C321 H32E 109.5 . .
N11 C321 H32F 109.5 . .
H32D C321 H32F 109.5 . .
H32E C321 H32F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O4 1.940(2) .
Ni1 O21 1.969(3) .
Ni1 O1 1.995(2) .
Ni1 O33 2.018(2) .
Ni1 Cl1 2.5016(14) .
Ni1 S1 2.5685(12) .
Ni2 O2 1.950(2) .
Ni2 O1 1.981(2) .
Ni2 O22 2.007(3) .
Ni2 O25 2.019(2) .
Ni2 Cl1 2.5173(14) .
Ni2 S2 2.5686(12) .
Ni3 O2 1.934(2) .
Ni3 O29 1.981(2) .
Ni3 O3 1.993(2) .
Ni3 O26 2.015(2) .
Ni3 Cl1 2.5223(14) .
Ni3 S3 2.5497(12) .
Ni4 O4 1.955(3) .
Ni4 O3 2.001(2) .
Ni4 O34 2.002(3) .
Ni4 O30 2.009(3) .
Ni4 S4 2.5353(13) .
Ni4 Cl1 2.5444(14) .
Ni5 O5 2.012(3) .
Ni5 O8 2.037(3) .
Ni5 O23 2.042(3) .
Ni5 O53 2.086(7) .
Ni5 N5 2.091(4) .
Ni5 O53' 2.097(5) .
Ni5 S5 2.4523(16) .
Ni6 O5 1.983(3) .
Ni6 O35 1.984(3) .
Ni6 O24 2.017(3) .
Ni6 O6 2.023(2) .
Ni6 O53 2.226(7) .
Ni6 O53' 2.241(5) .
Ni6 S6 2.4745(13) .
Ni7 O6 1.968(3) .
Ni7 O36 1.993(3) .
Ni7 N7 2.024(3) .
Ni7 O7 2.185(3) .
Ni7 O60 2.313(6) .
Ni7 S7 2.3607(13) .
Ni8 O54' 1.984(5) .
Ni8 O54 2.006(7) .
Ni8 O8 2.047(3) .
Ni8 O7 2.076(2) .
Ni8 O40 2.099(3) 2
Ni8 O39 2.194(3) 2
Ni8 S8 2.3631(14) .
Ni8 C260 2.462(4) 2
Ni9 O37 2.016(3) .
Ni9 O9 2.017(2) .
Ni9 O12 2.022(2) .
Ni9 N1 2.083(3) .
Ni9 S9 2.4725(13) .
Ni9 Cl2 2.6059(14) .
Ni10 O10 1.975(3) .
Ni10 O9 1.981(2) .
Ni10 O48 2.003(3) 2
Ni10 O38 2.009(3) .
Ni10 S10 2.4706(14) .
Ni10 Cl2 2.7098(14) .
Ni11 O10 1.931(3) .
Ni11 O41 1.952(3) .
Ni11 O11 1.994(2) .
Ni11 O47 1.997(3) 2
Ni11 S11 2.4516(13) .
Ni11 Cl2 2.8519(13) .
Ni12 O12 2.015(3) .
Ni12 O11 2.017(2) .
Ni12 O42 2.031(3) .
Ni12 N2 2.099(3) .
Ni12 S12 2.4655(12) .
Ni12 Cl2 2.5916(13) .
Ni13 O13 1.988(2) .
Ni13 O27 1.990(6) .
Ni13 O27' 1.999(5) .
Ni13 O31 2.006(3) .
Ni13 O16 2.015(3) .
Ni13 O58' 2.204(7) .
Ni13 O58 2.218(5) .
Ni13 S13 2.4539(13) .
Ni14 O28' 1.933(5) .
Ni14 O13 1.986(3) .
Ni14 N6 2.013(3) .
Ni14 O14 2.065(2) .
Ni14 O58 2.079(5) .
Ni14 O28 2.122(6) .
Ni14 S14 2.4210(12) .
Ni15 O57 1.976(5) .
Ni15 O57' 2.016(9) .
Ni15 O15 2.063(2) .
Ni15 O14 2.073(2) .
Ni15 O52 2.100(2) 2
Ni15 O51 2.188(3) 2
Ni15 S15 2.3512(13) .
Ni15 C299 2.468(4) 2
Ni16 O59 1.969(5) .
Ni16 O16 2.019(2) .
Ni16 N8 2.050(6) .
Ni16 O15 2.054(2) .
Ni16 O32 2.074(3) .
Ni16 N8' 2.139(6) .
Ni16 O58' 2.215(8) .
Ni16 S16 2.4334(14) .
Ni17 O17 1.990(2) .
Ni17 O20 2.027(2) .
Ni17 O49 2.031(3) .
Ni17 N3 2.099(3) .
Ni17 S17 2.4716(14) .
Ni17 Cl3 2.5614(14) .
Ni18 O18 1.966(2) .
Ni18 O44 1.972(3) 2
Ni18 O17 1.982(2) .
Ni18 O50 2.005(3) .
Ni18 S18 2.4843(13) .
Ni18 Cl3 2.8237(14) .
Ni19 O18 1.963(3) .
Ni19 O46 1.968(3) .
Ni19 O19 2.002(2) .
Ni19 O43 2.010(2) 2
Ni19 S19 2.4603(12) .
Ni19 Cl3 2.7214(13) .
Ni20 O19 2.021(2) .
Ni20 O20 2.024(3) .
Ni20 O45 2.037(3) .
Ni20 N4 2.100(3) .
Ni20 S20 2.4587(12) .
Ni20 Cl3 2.6266(13) .
S1 C2 1.784(4) .
S1 C36 1.785(4) .
S2 C6 1.771(4) .
S2 C12 1.778(4) .
S3 C22 1.761(4) .
S3 C16 1.812(4) .
S4 C26 1.758(4) .
S4 C32 1.777(4) .
S5 C42 1.772(5) .
S5 C76 1.776(5) .
S6 C46 1.768(5) .
S6 C52 1.792(5) .
S7 C62 1.756(5) .
S7 C56 1.788(5) .
S8 C66 1.767(5) .
S8 C72 1.773(5) .
S9 C82 1.771(5) .
S9 C116 1.796(4) .
S10 C86 1.759(5) .
S10 C92 1.767(5) .
S11 C102 1.792(5) .
S11 C96 1.797(5) .
S12 C106 1.755(4) .
S12 C112 1.766(4) .
S13 C122 1.793(4) .
S13 C156 1.807(5) .
S14 C126 1.782(4) .
S14 C132 1.814(4) .
S15 C142 1.779(4) .
S15 C136 1.783(4) .
S16 C146 1.743(4) .
S16 C152 1.779(5) .
S17 C196 1.807(4) .
S17 C162 1.809(4) .
S18 C166 1.789(4) .
S18 C172 1.795(4) .
S19 C182 1.777(4) .
S19 C176 1.782(4) .
S20 C186 1.780(4) .
S20 C192 1.792(4) .
O1 C1 1.308(4) .
O2 C11 1.322(4) .
O3 C21 1.308(4) .
O4 C31 1.323(4) .
O5 C41 1.296(5) .
O6 C51 1.295(5) .
O7 C61 1.313(5) .
O8 C71 1.293(5) .
O9 C81 1.294(5) .
O10 C91 1.327(5) .
O11 C101 1.305(5) .
O12 C111 1.332(4) .
O13 C121 1.319(4) .
O14 C131 1.318(4) .
O15 C141 1.288(4) .
O16 C151 1.302(5) .
O17 C161 1.305(5) .
O18 C171 1.317(4) .
O19 C181 1.342(4) .
O20 C191 1.344(4) .
O21 C208 1.287(4) .
O22 C208 1.244(4) .
O23 C207 1.271(5) .
O24 C207 1.257(5) .
O25 C220 1.226(5) .
O26 C220 1.257(4) .
O27 C221 1.231(9) .
O28 C221 1.358(9) .
C221 C218 1.502(6) .
O27' C22A 1.247(5) .
O28' C22A 1.250(5) .
C22A C218 1.512(4) .
O29 C233 1.241(4) .
O30 C233 1.275(4) .
O31 C234 1.231(4) .
O32 C234 1.257(5) .
O33 C246 1.242(4) .
O34 C246 1.258(5) .
O35 C247 1.234(5) .
O36 C247 1.332(5) .
O37 C259 1.263(5) .
O38 C259 1.260(5) .
O39 C260 1.267(5) .
O39 Ni8 2.194(3) 2
O40 C260 1.270(5) .
O40 Ni8 2.099(3) 2
O41 C272 1.261(5) .
O42 C272 1.253(4) .
O43 C273 1.237(5) .
O43 Ni19 2.010(2) 2
O44 C273 1.277(5) .
O44 Ni18 1.972(3) 2
O45 C285 1.275(4) .
O46 C285 1.263(4) .
O47 C286 1.220(4) .
O47 Ni11 1.997(3) 2
O48 C286 1.265(4) .
O48 Ni10 2.003(3) 2
O49 C298 1.272(5) .
O50 C298 1.251(4) .
O51 C299 1.264(4) .
O51 Ni15 2.188(3) 2
O52 C299 1.269(5) .
O52 Ni15 2.100(2) 2
N1 C213 1.339(5) .
N1 C209 1.342(5) .
N2 C226 1.300(5) .
N2 C222 1.333(6) .
N3 C239 1.303(5) .
N3 C235 1.320(5) .
N4 C252 1.320(5) .
N4 C248 1.354(5) .
N5 C261 1.305(6) .
N5 C265 1.346(6) .
N6 C278 1.284(6) .
N6 C274 1.315(6) .
N7 C291 1.277(5) .
N7 C287 1.326(6) .
C1 C6 1.401(5) .
C1 C2 1.405(5) .
C2 C3 1.382(6) .
C3 C4 1.366(5) .
C3 H3 0.9300 .
C4 C5 1.363(6) .
C4 C7 1.516(5) .
C5 C6 1.403(5) .
C5 H5 0.9300 .
C7 C9 1.493(6) .
C7 C10 1.500(5) .
C7 C8 1.513(6) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.392(5) .
C11 C16 1.394(5) .
C12 C13 1.374(5) .
C13 C14 1.396(6) .
C13 H13 0.9300 .
C14 C15 1.377(6) .
C14 C17 1.525(5) .
C15 C16 1.368(5) .
C15 H15 0.9300 .
C17 C18 1.494(6) .
C17 C20 1.515(5) .
C17 C19 1.519(6) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.421(5) .
C21 C26 1.434(5) .
C22 C23 1.387(5) .
C23 C24 1.410(5) .
C23 H23 0.9300 .
C24 C25 1.395(6) .
C24 C27 1.538(5) .
C25 C26 1.367(5) .
C25 H25 0.9300 .
C27 C28 1.523(6) .
C27 C29 1.526(6) .
C27 C28' 1.530(6) .
C27 C29' 1.531(6) .
C27 C30' 1.539(6) .
C27 C30 1.543(6) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C28' H28D 0.9600 .
C28' H28E 0.9600 .
C28' H28F 0.9600 .
C29' H29D 0.9600 .
C29' H29E 0.9600 .
C29' H29F 0.9600 .
C30' H30D 0.9600 .
C30' H30E 0.9600 .
C30' H30F 0.9600 .
C31 C32 1.409(5) .
C31 C36 1.418(5) .
C32 C33 1.388(5) .
C33 C34 1.432(6) .
C33 H33 0.9300 .
C34 C35 1.361(5) .
C34 C37 1.535(4) .
C35 C36 1.347(5) .
C35 H35 0.9300 .
C37 C40 1.510(6) .
C37 C38 1.514(6) .
C37 C38' 1.520(6) .
C37 C39 1.535(6) .
C37 C39' 1.540(6) .
C37 C40' 1.541(6) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C38' H38D 0.9600 .
C38' H38E 0.9600 .
C38' H38F 0.9600 .
C39' H39D 0.9600 .
C39' H39E 0.9600 .
C39' H39F 0.9600 .
C40' H40D 0.9600 .
C40' H40E 0.9600 .
C40' H40F 0.9600 .
C41 C46 1.403(6) .
C41 C42 1.424(6) .
C42 C43 1.367(7) .
C43 C44 1.396(8) .
C43 H43 0.9300 .
C44 C45 1.415(7) .
C44 C47' 1.545(6) .
C44 C47 1.559(6) .
C45 C46 1.355(6) .
C45 H45 0.9300 .
C47 C50 1.534(7) .
C47 C48 1.541(7) .
C47 C49 1.547(6) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C47' C48' 1.533(7) .
C47' C50' 1.539(7) .
C47' C49' 1.543(7) .
C48' H48D 0.9600 .
C48' H48E 0.9600 .
C48' H48F 0.9600 .
C49' H49D 0.9600 .
C49' H49E 0.9600 .
C49' H49F 0.9600 .
C50' H50D 0.9600 .
C50' H50E 0.9600 .
C50' H50F 0.9600 .
C51 C56 1.405(6) .
C51 C52 1.418(6) .
C52 C53 1.367(6) .
C53 C54 1.387(6) .
C53 H53 0.9300 .
C54 C55 1.377(6) .
C54 C57' 1.547(6) .
C54 C57 1.548(6) .
C55 C56 1.393(6) .
C55 H55 0.9300 .
C57 C59 1.522(7) .
C57 C58 1.526(7) .
C57 C60 1.546(6) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C57' C58' 1.520(7) .
C57' C59' 1.537(7) .
C57' C60' 1.549(7) .
C58' H58D 0.9600 .
C58' H58E 0.9600 .
C58' H58F 0.9600 .
C59' H59D 0.9600 .
C59' H59E 0.9600 .
C59' H59F 0.9600 .
C60' H60D 0.9600 .
C60' H60E 0.9600 .
C60' H60F 0.9600 .
C61 C66 1.379(7) .
C61 C62 1.442(6) .
C62 C63 1.362(6) .
C63 C64 1.427(6) .
C63 H63 0.9300 .
C64 C65 1.391(6) .
C64 C67' 1.545(6) .
C64 C67 1.549(6) .
C65 C66 1.409(6) .
C65 H65 0.9300 .
C67 C69 1.522(7) .
C67 C68 1.527(7) .
C67 C70 1.532(7) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C67' C69' 1.525(7) .
C67' C68' 1.529(7) .
C67' C70' 1.533(7) .
C68' H68D 0.9600 .
C68' H68E 0.9600 .
C68' H68F 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 C76 1.382(7) .
C71 C72 1.386(7) .
C72 C73 1.379(6) .
C73 C74 1.403(6) .
C73 H73 0.9300 .
C74 C75 1.484(6) .
C74 C77' 1.562(6) .
C74 C77 1.568(5) .
C75 C76 1.370(6) .
C75 H75 0.9300 .
C77 C80 1.533(6) .
C77 C78 1.544(7) .
C77 C79 1.545(7) .
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 .
C77' C80' 1.533(7) .
C77' C79' 1.537(7) .
C77' C78' 1.546(7) .
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 .
C81 C82 1.414(6) .
C81 C86 1.415(6) .
C82 C83 1.413(6) .
C83 C84 1.366(6) .
C83 H83 0.9300 .
C84 C85 1.430(6) .
C84 C87 1.523(5) .
C84 C87' 1.526(6) .
C85 C86 1.372(6) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C87 C90 1.520(7) .
C87 C88 1.531(6) .
C87 C89 1.541(6) .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C87' C89' 1.523(7) .
C87' C90' 1.530(7) .
C87' C88' 1.543(7) .
C88' H88D 0.9600 .
C88' H88E 0.9600 .
C88' H88F 0.9600 .
C89' H89D 0.9600 .
C89' H89E 0.9600 .
C89' H89F 0.9600 .
C90' H90D 0.9600 .
C90' H90E 0.9600 .
C90' H90F 0.9600 .
C91 C96 1.367(7) .
C91 C92 1.401(7) .
C92 C93 1.402(6) .
C93 C94 1.407(6) .
C93 H93 0.9300 .
C94 C95 1.345(6) .
C94 C97' 1.543(6) .
C94 C97 1.555(6) .
C95 C96 1.434(6) .
C95 H95 0.9300 .
C97 C100 1.524(6) .
C97 C98 1.529(6) .
C97 C99 1.535(6) .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C100 H10D 0.9600 .
C100 H10E 0.9600 .
C100 H10F 0.9600 .
C97' C10A 1.521(7) .
C97' C99' 1.537(7) .
C97' C98' 1.542(7) .
C98' H98D 0.9600 .
C98' H98E 0.9600 .
C98' H98F 0.9600 .
C99' H99D 0.9600 .
C99' H99E 0.9600 .
C99' H99F 0.9600 .
C10A H10G 0.9600 .
C10A H10H 0.9600 .
C10A H10I 0.9600 .
C101 C102 1.380(6) .
C101 C106 1.420(6) .
C102 C103 1.389(6) .
C103 C104 1.399(6) .
C103 H103 0.9300 .
C104 C105 1.404(6) .
C104 C10B 1.552(5) .
C104 C107 1.555(5) .
C105 C106 1.382(6) .
C105 H105 0.9300 .
C107 C108 1.526(6) .
C107 C110 1.532(6) .
C107 C109 1.537(7) .
C108 H10J 0.9600 .
C108 H10K 0.9600 .
C108 H10L 0.9600 .
C109 H10M 0.9600 .
C109 H10N 0.9600 .
C109 H10O 0.9600 .
C110 H11A 0.9600 .
C110 H11B 0.9600 .
C110 H11C 0.9600 .
C10B C10D 1.528(7) .
C10B C10E 1.533(7) .
C10B C10C 1.534(7) .
C10C H10P 0.9600 .
C10C H10Q 0.9600 .
C10C H10R 0.9600 .
C10D H10S 0.9600 .
C10D H10T 0.9600 .
C10D H10U 0.9600 .
C10E H10V 0.9600 .
C10E H10W 0.9600 .
C10E H10X 0.9600 .
C111 C112 1.380(5) .
C111 C116 1.396(6) .
C112 C113 1.410(6) .
C113 C114 1.364(6) .
C113 H113 0.9300 .
C114 C115 1.355(6) .
C114 C117 1.519(5) .
C115 C116 1.413(6) .
C115 H115 0.9300 .
C117 C120 1.511(6) .
C117 C11A 1.514(7) .
C117 C119 1.522(6) .
C117 C11B 1.523(7) .
C117 C11C 1.530(7) .
C117 C118 1.534(6) .
C118 H11D 0.9600 .
C118 H11E 0.9600 .
C118 H11F 0.9600 .
C119 H11G 0.9600 .
C119 H11H 0.9600 .
C119 H11I 0.9600 .
C120 H12A 0.9600 .
C120 H12B 0.9600 .
C120 H12C 0.9600 .
C11A H11J 0.9600 .
C11A H11K 0.9600 .
C11A H11L 0.9600 .
C11B H11M 0.9600 .
C11B H11N 0.9600 .
C11B H11O 0.9600 .
C11C H11P 0.9600 .
C11C H11Q 0.9600 .
C11C H11S 0.9600 .
C121 C126 1.396(5) .
C121 C122 1.401(5) .
C122 C123 1.391(6) .
C123 C124 1.384(6) .
C123 H123 0.9300 .
C124 C125 1.400(6) .
C124 C127 1.551(5) .
C125 C126 1.365(5) .
C125 H125 0.9300 .
C127 C128 1.525(5) .
C127 C129 1.528(6) .
C127 C130 1.535(6) .
C127 C12A 1.536(6) .
C127 C12C 1.538(7) .
C127 C12B 1.556(6) .
C128 H12D 0.9600 .
C128 H12E 0.9600 .
C128 H12F 0.9600 .
C129 H12G 0.9600 .
C129 H12H 0.9600 .
C129 H12I 0.9600 .
C130 H13A 0.9600 .
C130 H13B 0.9600 .
C130 H13C 0.9600 .
C12A H12J 0.9600 .
C12A H12K 0.9600 .
C12A H12L 0.9600 .
C12B H12M 0.9600 .
C12B H12N 0.9600 .
C12B H12O 0.9600 .
C12C H12P 0.9600 .
C12C H12Q 0.9600 .
C12C H12R 0.9600 .
C131 C136 1.412(5) .
C131 C132 1.421(5) .
C132 C133 1.378(6) .
C133 C134 1.331(6) .
C133 H133 0.9300 .
C134 C135 1.411(6) .
C134 C137 1.530(5) .
C135 C136 1.358(5) .
C135 H135 0.9300 .
C137 C140 1.518(5) .
C137 C139 1.523(5) .
C137 C13B 1.524(7) .
C137 C138 1.527(6) .
C137 C13C 1.535(6) .
C137 C13A 1.544(7) .
C138 H13D 0.9600 .
C138 H13E 0.9600 .
C138 H13F 0.9600 .
C139 H13G 0.9600 .
C139 H13H 0.9600 .
C139 H13I 0.9600 .
C140 H14A 0.9600 .
C140 H14B 0.9600 .
C140 H14C 0.9600 .
C13A H13J 0.9600 .
C13A H13K 0.9600 .
C13A H13L 0.9600 .
C13B H13M 0.9600 .
C13B H13N 0.9600 .
C13B H13O 0.9600 .
C13C H13P 0.9600 .
C13C H13Q 0.9600 .
C13C H13R 0.9600 .
C141 C142 1.424(5) .
C141 C146 1.437(5) .
C142 C143 1.381(6) .
C143 C144 1.418(6) .
C143 H143 0.9300 .
C144 C145 1.372(6) .
C144 C147 1.533(5) .
C145 C146 1.403(6) .
C145 H145 0.9300 .
C147 C14C 1.523(6) .
C147 C150 1.527(7) .
C147 C149 1.532(7) .
C147 C14A 1.533(6) .
C147 C148 1.536(6) .
C147 C14B 1.539(6) .
C148 H14D 0.9600 .
C148 H14E 0.9600 .
C148 H14F 0.9600 .
C149 H14G 0.9600 .
C149 H14H 0.9600 .
C149 H14I 0.9600 .
C150 H15A 0.9600 .
C150 H15B 0.9600 .
C150 H15C 0.9600 .
C14A H14J 0.9600 .
C14A H14K 0.9600 .
C14A H14L 0.9600 .
C14B H14M 0.9600 .
C14B H14N 0.9600 .
C14B H14O 0.9600 .
C14C H14P 0.9600 .
C14C H14Q 0.9600 .
C14C H14R 0.9600 .
C151 C156 1.400(6) .
C151 C152 1.401(6) .
C152 C153 1.374(6) .
C153 C154 1.384(6) .
C153 H153 0.9300 .
C154 C155 1.395(6) .
C154 C157 1.521(5) .
C154 C15A 1.539(6) .
C155 C156 1.388(6) .
C155 H155 0.9300 .
C157 C160 1.507(7) .
C157 C158 1.509(7) .
C157 C159 1.518(6) .
C158 H15D 0.9600 .
C158 H15E 0.9600 .
C158 H15F 0.9600 .
C159 H15G 0.9600 .
C159 H15H 0.9600 .
C159 H15I 0.9600 .
C160 H16A 0.9600 .
C160 H16B 0.9600 .
C160 H16C 0.9600 .
C15A C15C 1.525(7) .
C15A C15B 1.534(7) .
C15A C15D 1.534(7) .
C15B H15J 0.9600 .
C15B H15K 0.9600 .
C15B H15L 0.9600 .
C15C H15M 0.9600 .
C15C H15N 0.9600 .
C15C H15O 0.9600 .
C15D H15P 0.9600 .
C15D H15Q 0.9600 .
C15D H15R 0.9600 .
C161 C162 1.383(6) .
C161 C166 1.398(6) .
C162 C163 1.343(6) .
C163 C164 1.400(7) .
C163 H163 0.9300 .
C164 C165 1.425(7) .
C164 C16A 1.546(6) .
C164 C167 1.553(5) .
C165 C166 1.370(6) .
C165 H165 0.9300 .
C167 C169 1.523(7) .
C167 C168 1.525(7) .
C167 C170 1.533(6) .
C168 H16D 0.9600 .
C168 H16E 0.9600 .
C168 H16F 0.9600 .
C169 H16G 0.9600 .
C169 H16H 0.9600 .
C169 H16I 0.9600 .
C170 H17A 0.9600 .
C170 H17B 0.9600 .
C170 H17C 0.9600 .
C16A C16B 1.520(7) .
C16A C16D 1.525(7) .
C16A C16C 1.528(7) .
C16B H16J 0.9600 .
C16B H16K 0.9600 .
C16B H16L 0.9600 .
C16C H16M 0.9600 .
C16C H16N 0.9600 .
C16C H16O 0.9600 .
C16D H16P 0.9600 .
C16D H16Q 0.9600 .
C16D H16R 0.9600 .
C171 C172 1.367(5) .
C171 C176 1.402(5) .
C172 C173 1.391(5) .
C173 C174 1.373(6) .
C173 H173 0.9300 .
C174 C175 1.381(6) .
C174 C177 1.522(5) .
C175 C176 1.392(5) .
C175 H175 0.9300 .
C177 C17A 1.510(7) .
C177 C17B 1.511(7) .
C177 C178 1.515(6) .
C177 C17C 1.516(7) .
C177 C179 1.520(5) .
C177 C180 1.558(5) .
C178 H17D 0.9600 .
C178 H17E 0.9600 .
C178 H17F 0.9600 .
C179 H17G 0.9600 .
C179 H17H 0.9600 .
C179 H17I 0.9600 .
C180 H18D 0.9600 .
C180 H18E 0.9600 .
C180 H18F 0.9600 .
C17A H17J 0.9600 .
C17A H17K 0.9600 .
C17A H17L 0.9600 .
C17B H17M 0.9600 .
C17B H17N 0.9600 .
C17B H17O 0.9600 .
C17C H17P 0.9600 .
C17C H17Q 0.9600 .
C17C H17R 0.9600 .
C181 C182 1.380(5) .
C181 C186 1.395(5) .
C182 C183 1.387(5) .
C183 C184 1.376(5) .
C183 H183 0.9300 .
C184 C185 1.379(5) .
C184 C187 1.507(4) .
C185 C186 1.390(5) .
C185 H185 0.9300 .
C187 C189 1.496(6) .
C187 C190 1.501(5) .
C187 C188 1.504(5) .
C188 H18G 0.9600 .
C188 H18H 0.9600 .
C188 H18I 0.9600 .
C189 H18J 0.9600 .
C189 H18K 0.9600 .
C189 H18L 0.9600 .
C190 H19D 0.9600 .
C190 H19E 0.9600 .
C190 H19F 0.9600 .
C191 C196 1.386(5) .
C191 C192 1.390(5) .
C192 C193 1.380(5) .
C193 C194 1.385(6) .
C193 H193 0.9300 .
C194 C195 1.356(6) .
C194 C197 1.534(5) .
C195 C196 1.372(6) .
C195 H195 0.9300 .
C197 C19B 1.514(7) .
C197 C19A 1.519(7) .
C197 C198 1.523(6) .
C197 C19C 1.536(6) .
C197 C200 1.539(5) .
C197 C199 1.547(6) .
C198 H19G 0.9600 .
C198 H19H 0.9600 .
C198 H19I 0.9600 .
C199 H19J 0.9600 .
C199 H19K 0.9600 .
C199 H19L 0.9600 .
C200 H20D 0.9600 .
C200 H20E 0.9600 .
C200 H20F 0.9600 .
C19A H19M 0.9600 .
C19A H19N 0.9600 .
C19A H19O 0.9600 .
C19B H19P 0.9600 .
C19B H19Q 0.9600 .
C19B H19R 0.9600 .
C19C H19S 0.9600 .
C19C H19T 0.9600 .
C19C H19U 0.9600 .
C201 C202 1.373(5) .
C201 C206 1.379(5) .
C201 C207 1.535(6) .
C202 C203 1.388(6) .
C202 H202 0.9300 .
C203 C204 1.395(5) .
C203 C211 1.485(5) .
C204 C205 1.381(5) .
C204 H204 0.9300 .
C205 C206 1.368(5) .
C205 C208 1.523(5) .
C206 H206 0.9300 .
C209 C210 1.385(5) .
C209 H209 0.9300 .
C210 C211 1.396(5) .
C210 H210 0.9300 .
C211 C212 1.391(6) .
C212 C213 1.410(5) .
C212 H212 0.9300 .
C213 H213 0.9300 .
C214 C219 1.391(6) .
C214 C215 1.394(5) .
C214 C220 1.537(5) .
C215 C216 1.412(5) .
C215 H215 0.9300 .
C216 C217 1.376(6) .
C216 C224 1.430(6) .
C217 C218 1.391(5) .
C217 H217 0.9300 .
C218 C219 1.402(5) .
C219 H219 0.9300 .
C222 C223 1.356(6) .
C222 H222 0.9300 .
C223 C224 1.401(6) .
C223 H223 0.9300 .
C224 C225 1.362(6) .
C225 C226 1.411(6) .
C225 H225 0.9300 .
C226 H226 0.9300 .
C227 C228 1.366(5) .
C227 C232 1.398(5) .
C227 C233 1.497(5) .
C228 C229 1.391(5) .
C228 H228 0.9300 .
C229 C230 1.376(5) .
C229 C234 1.474(6) .
C230 C231 1.363(6) .
C230 H230 0.9300 .
C231 C232 1.405(6) .
C231 C237 1.495(5) .
C232 H232 0.9300 .
C235 C236 1.387(5) .
C235 H235 0.9300 .
C236 C237 1.357(6) .
C236 H236 0.9300 .
C237 C238 1.367(6) .
C238 C239 1.396(5) .
C238 H238 0.9300 .
C239 H239 0.9300 .
C240 C241 1.368(5) .
C240 C245 1.387(5) .
C240 C246 1.519(5) .
C241 C242 1.374(5) .
C241 H241 0.9300 .
C242 C243 1.365(5) .
C242 C247 1.520(6) .
C243 C244 1.380(6) .
C243 H243 0.9300 .
C244 C245 1.393(5) .
C244 C250 1.475(5) .
C245 H245 0.9300 .
C248 C249 1.367(6) .
C248 H248 0.9300 .
C249 C250 1.382(6) .
C249 H249 0.9300 .
C250 C251 1.387(6) .
C251 C252 1.407(6) .
C251 H251 0.9300 .
C252 H252 0.9300 .
C253 C258 1.371(5) .
C253 C254 1.372(5) .
C253 C259 1.488(6) .
C254 C255 1.365(5) .
C254 H254 0.9300 .
C255 C256 1.387(5) .
C255 C260 1.496(6) .
C256 C257 1.414(6) .
C256 H256 0.9300 .
C257 C258 1.405(6) .
C257 C263 1.483(6) .
C258 H258 0.9300 .
C260 Ni8 2.461(4) 2
C261 C262 1.383(6) .
C261 H261 0.9300 .
C262 C263 1.335(7) .
C262 H262 0.9300 .
C263 C264 1.402(6) .
C264 C265 1.407(6) .
C264 H264 0.9300 .
C265 H265 0.9300 .
C266 C271 1.403(6) .
C266 C267 1.416(5) .
C266 C272 1.527(6) .
C267 C268 1.369(5) .
C267 H267 0.9300 .
C268 C269 1.366(5) .
C268 C273 1.507(5) .
C269 C270 1.387(5) .
C269 H269 0.9300 .
C270 C271 1.346(6) .
C270 C276 1.462(6) .
C271 H271 0.9300 .
C274 C275 1.410(6) .
C274 H274 0.9300 .
C275 C276 1.379(6) .
C275 H275 0.9300 .
C276 C277 1.330(6) .
C277 C278 1.425(7) .
C277 H277 0.9300 .
C278 H278 0.9300 .
C279 C280 1.366(5) .
C279 C284 1.375(5) .
C279 C285 1.482(5) .
C280 C281 1.372(5) .
C280 H280 0.9300 .
C281 C282 1.369(5) .
C281 C286 1.478(5) .
C282 C283 1.415(5) .
C282 H282 0.9300 .
C283 C284 1.381(5) .
C283 C289 1.503(5) .
C284 H284 0.9300 .
C287 C288 1.348(6) .
C287 H287 0.9300 .
C288 C289 1.357(5) .
C288 H288 0.9300 .
C289 C290 1.395(6) .
C290 C291 1.375(6) .
C290 H290 0.9300 .
C291 H291 0.9300 .
C292 C293 1.363(5) .
C292 C297 1.368(5) .
C292 C298 1.518(5) .
C293 C294 1.376(5) .
C293 H293 0.9300 .
C294 C295 1.384(5) .
C294 C299 1.525(5) .
C295 C296 1.409(5) .
C295 H295 0.9300 .
C296 C297 1.387(5) .
C296 C302 1.495(6) .
C296 C30C 1.496(5) .
C297 H297 0.9300 .
C299 Ni15 2.468(4) 2
N8 C300 1.357(10) .
N8 C304 1.381(10) .
C300 C301 1.354(11) .
C300 H300 0.9300 .
C301 C302 1.319(11) .
C301 H301 0.9300 .
C302 C303 1.384(11) .
C303 C304 1.365(11) .
C303 H303 0.9300 .
C304 H304 0.9300 .
N8' C30A 1.316(10) .
N8' C30E 1.337(10) .
C30A C30B 1.408(10) .
C30A H30G 0.9300 .
C30B C30C 1.446(11) .
C30B H30H 0.9300 .
C30C C30D 1.393(11) .
C30D C30E 1.361(10) .
C30D H30I 0.9300 .
C30E H30J 0.9300 .
O53' C31A 1.243(6) .
O54' C31A 1.251(6) .
C31A H31A 0.9300 .
O53 C311 1.239(7) .
O54 C311 1.252(6) .
O55 C312 1.243(6) .
O55 H55O 0.8400 .
O56 C312 1.279(6) .
N9 C313 1.359(6) .
N9 C317 1.364(6) .
C305 C310 1.379(6) .
C305 C306 1.398(6) .
C305 C311 1.501(6) .
C306 C307 1.387(6) .
C306 H306 0.9300 .
C307 C308 1.386(6) .
C307 C312 1.503(6) .
C308 C309 1.394(6) .
C308 H308 0.9300 .
C309 C310 1.380(6) .
C309 C315 1.492(6) .
C310 H310 0.9300 .
C313 C314 1.424(7) .
C313 H313 0.9300 .
C314 C315 1.394(6) .
C314 H314 0.9300 .
C315 C316 1.375(6) .
C316 C317 1.424(7) .
C316 H316 0.9300 .
C317 H317 0.9300 .
O57 C318 1.260(9) .
O58 C318 1.255(9) .
O59 C318 1.320(9) .
O57' C31B 1.362(12) .
O58' C31B 1.356(12) .
C31B N10 1.375(6) .
N10 C31C 1.503(7) .
N10 C31D 1.506(7) .
C31C H31B 0.9600 .
C31C H31C 0.9600 .
C31C H31D 0.9600 .
C31D H31E 0.9600 .
C31D H31F 0.9600 .
C31D H31G 0.9600 .
O60 C319 1.164(7) .
C319 N11 1.332(6) .
C319 H319 0.9300 .
N11 C320 1.467(6) .
N11 C321 1.479(7) .
C320 H32A 0.9600 .
C320 H32B 0.9600 .
C320 H32C 0.9600 .
C321 H32D 0.9600 .
C321 H32E 0.9600 .
C321 H32F 0.9600 .
