#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:40:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179256 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317615.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_4317615
loop_
_publ_author_name
'William Clegg'
_publ_section_title
;
 Kinetic Evidence for Intramolecular Proton Transfer Between Nickel and
 Coordinated Thiolate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1128
_journal_page_last               1135
_journal_paper_doi               10.1021/ic0104306
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C64 H58 B Ni P3 S'
_chemical_formula_weight         1021.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.050(2)
_cell_angle_beta                 101.407(2)
_cell_angle_gamma                96.042(2)
_cell_formula_units_Z            4
_cell_length_a                   14.6807(11)
_cell_length_b                   18.6897(14)
_cell_length_c                   20.9971(16)
_cell_measurement_reflns_used    6339
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.20
_cell_volume                     5171.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44882
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            burgundy
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         23463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+0.4294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                16747
_reflns_number_total             23463
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0104306.cif
_cod_data_source_block           rah2
_cod_database_code               4317615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.485454(19) 0.490668(16) 0.289502(15) 0.01897(7) Uani 1 1 d . . .
P1 P 0.63445(4) 0.47632(3) 0.31184(3) 0.02105(13) Uani 1 1 d . . .
P2 P 0.54051(4) 0.61432(3) 0.33361(3) 0.01913(12) Uani 1 1 d . . .
P3 P 0.35402(4) 0.51947(3) 0.24421(3) 0.02078(13) Uani 1 1 d . . .
S1 S 0.41387(4) 0.36469(3) 0.24700(4) 0.02997(14) Uani 1 1 d . . .
C1 C 0.67185(16) 0.40950(14) 0.35271(12) 0.0234(5) Uani 1 1 d . . .
C2 C 0.73886(17) 0.43485(15) 0.41722(13) 0.0289(5) Uani 1 1 d . . .
H2 H 0.7654 0.4889 0.4421 0.035 Uiso 1 1 calc R . .
C3 C 0.76705(18) 0.38138(17) 0.44527(14) 0.0353(6) Uani 1 1 d . . .
H3 H 0.8133 0.3990 0.4890 0.042 Uiso 1 1 calc R . .
C4 C 0.72837(19) 0.30287(16) 0.41010(14) 0.0349(6) Uani 1 1 d . . .
H4 H 0.7485 0.2665 0.4293 0.042 Uiso 1 1 calc R . .
C5 C 0.66047(18) 0.27735(16) 0.34708(14) 0.0333(6) Uani 1 1 d . . .
H5 H 0.6331 0.2234 0.3232 0.040 Uiso 1 1 calc R . .
C6 C 0.63178(18) 0.32982(14) 0.31828(13) 0.0288(5) Uani 1 1 d . . .
H6 H 0.5846 0.3117 0.2749 0.035 Uiso 1 1 calc R . .
C7 C 0.67028(16) 0.44721(13) 0.22908(12) 0.0221(5) Uani 1 1 d . . .
C8 C 0.75209(16) 0.48658(14) 0.22278(13) 0.0258(5) Uani 1 1 d . . .
H8 H 0.7914 0.5292 0.2627 0.031 Uiso 1 1 calc R . .
C9 C 0.77651(18) 0.46411(15) 0.15893(14) 0.0318(6) Uani 1 1 d . . .
H9 H 0.8322 0.4915 0.1553 0.038 Uiso 1 1 calc R . .
C10 C 0.72014(19) 0.40189(16) 0.10051(14) 0.0350(6) Uani 1 1 d . . .
H10 H 0.7370 0.3867 0.0568 0.042 Uiso 1 1 calc R . .
C11 C 0.63918(19) 0.36185(15) 0.10593(13) 0.0345(6) Uani 1 1 d . . .
H11 H 0.6008 0.3188 0.0659 0.041 Uiso 1 1 calc R . .
C12 C 0.61372(17) 0.38419(14) 0.16963(13) 0.0289(5) Uani 1 1 d . . .
H12 H 0.5578 0.3566 0.1729 0.035 Uiso 1 1 calc R . .
C13 C 0.70773(16) 0.57349(13) 0.36606(12) 0.0246(5) Uani 1 1 d . . .
H13A H 0.7059 0.5884 0.4160 0.029 Uiso 1 1 calc R . .
H13B H 0.7743 0.5736 0.3633 0.029 Uiso 1 1 calc R . .
C14 C 0.66663(15) 0.63106(13) 0.33682(12) 0.0238(5) Uani 1 1 d . . .
H14A H 0.6759 0.6207 0.2891 0.029 Uiso 1 1 calc R . .
H14B H 0.6974 0.6856 0.3682 0.029 Uiso 1 1 calc R . .
C15 C 0.53544(16) 0.66650(14) 0.42410(12) 0.0232(5) Uani 1 1 d . . .
C16 C 0.48165(16) 0.63219(15) 0.45669(13) 0.0275(5) Uani 1 1 d . . .
H16 H 0.4487 0.5796 0.4323 0.033 Uiso 1 1 calc R . .
C17 C 0.47576(18) 0.67450(17) 0.52492(14) 0.0369(6) Uani 1 1 d . . .
H17 H 0.4393 0.6507 0.5472 0.044 Uiso 1 1 calc R . .
C18 C 0.52282(19) 0.75092(19) 0.56017(14) 0.0424(7) Uani 1 1 d . . .
H18 H 0.5185 0.7798 0.6067 0.051 Uiso 1 1 calc R . .
C19 C 0.57591(19) 0.78555(17) 0.52843(14) 0.0424(7) Uani 1 1 d . . .
H19 H 0.6082 0.8383 0.5530 0.051 Uiso 1 1 calc R . .
C20 C 0.58259(18) 0.74394(15) 0.46060(13) 0.0333(6) Uani 1 1 d . . .
H20 H 0.6194 0.7683 0.4389 0.040 Uiso 1 1 calc R . .
C21 C 0.46967(16) 0.66095(13) 0.28449(12) 0.0240(5) Uani 1 1 d . . .
H21A H 0.4832 0.7183 0.3106 0.029 Uiso 1 1 calc R . .
H21B H 0.4828 0.6491 0.2377 0.029 Uiso 1 1 calc R . .
C22 C 0.36644(16) 0.62619(13) 0.27668(13) 0.0249(5) Uani 1 1 d . . .
H22A H 0.3230 0.6408 0.2430 0.030 Uiso 1 1 calc R . .
H22B H 0.3506 0.6465 0.3228 0.030 Uiso 1 1 calc R . .
C23 C 0.24613(16) 0.48318(13) 0.26034(13) 0.0237(5) Uani 1 1 d . . .
C24 C 0.17869(17) 0.42271(14) 0.20638(14) 0.0312(6) Uani 1 1 d . . .
H24 H 0.1875 0.4031 0.1600 0.037 Uiso 1 1 calc R . .
C25 C 0.09898(19) 0.39122(16) 0.22019(16) 0.0402(7) Uani 1 1 d . . .
H25 H 0.0524 0.3506 0.1833 0.048 Uiso 1 1 calc R . .
C26 C 0.08745(19) 0.41920(17) 0.28793(16) 0.0399(7) Uani 1 1 d . . .
H26 H 0.0332 0.3970 0.2976 0.048 Uiso 1 1 calc R . .
C27 C 0.15387(18) 0.47908(17) 0.34194(15) 0.0365(6) Uani 1 1 d . . .
H27 H 0.1452 0.4977 0.3884 0.044 Uiso 1 1 calc R . .
C28 C 0.23309(16) 0.51197(15) 0.32826(13) 0.0274(5) Uani 1 1 d . . .
H28 H 0.2782 0.5539 0.3650 0.033 Uiso 1 1 calc R . .
C29 C 0.33088(16) 0.48648(14) 0.14867(12) 0.0255(5) Uani 1 1 d . . .
C30 C 0.37123(18) 0.42766(15) 0.10950(14) 0.0346(6) Uani 1 1 d . . .
H30 H 0.4139 0.4045 0.1326 0.042 Uiso 1 1 calc R . .
C31 C 0.3494(2) 0.40230(18) 0.03639(15) 0.0440(7) Uani 1 1 d . . .
H31 H 0.3766 0.3615 0.0096 0.053 Uiso 1 1 calc R . .
C32 C 0.2885(2) 0.4363(2) 0.00293(15) 0.0484(8) Uani 1 1 d . . .
H32 H 0.2741 0.4192 -0.0470 0.058 Uiso 1 1 calc R . .
C33 C 0.24827(19) 0.49488(19) 0.04128(14) 0.0436(7) Uani 1 1 d . . .
H33 H 0.2060 0.5180 0.0179 0.052 Uiso 1 1 calc R . .
C34 C 0.26922(17) 0.52021(16) 0.11408(13) 0.0313(6) Uani 1 1 d . . .
H34 H 0.2414 0.5608 0.1405 0.038 Uiso 1 1 calc R . .
C35 C 0.36134(17) 0.36703(14) 0.31620(13) 0.0277(5) Uani 1 1 d . . .
C36 C 0.27578(18) 0.31576(15) 0.30133(14) 0.0324(6) Uani 1 1 d . . .
H36 H 0.2468 0.2800 0.2543 0.039 Uiso 1 1 calc R . .
C37 C 0.23357(19) 0.31722(16) 0.35509(15) 0.0381(6) Uani 1 1 d . . .
H37 H 0.1769 0.2810 0.3448 0.046 Uiso 1 1 calc R . .
C38 C 0.2725(2) 0.37043(17) 0.42328(15) 0.0408(7) Uani 1 1 d . . .
H38 H 0.2415 0.3722 0.4593 0.049 Uiso 1 1 calc R . .
C39 C 0.3568(2) 0.42122(16) 0.43889(15) 0.0389(7) Uani 1 1 d . . .
H39 H 0.3842 0.4580 0.4858 0.047 Uiso 1 1 calc R . .
C40 C 0.40128(18) 0.41822(15) 0.38555(14) 0.0334(6) Uani 1 1 d . . .
H40 H 0.4604 0.4520 0.3969 0.040 Uiso 1 1 calc R . .
Ni2 Ni -0.012011(19) 0.023409(16) 0.205926(14) 0.01738(7) Uani 1 1 d . . .
P4 P 0.13366(4) 0.00541(3) 0.23440(3) 0.01993(12) Uani 1 1 d . . .
P5 P -0.05254(4) -0.10090(3) 0.16779(3) 0.01953(12) Uani 1 1 d . . .
P6 P -0.16273(4) 0.02395(3) 0.20515(3) 0.01959(12) Uani 1 1 d . . .
S2 S 0.04342(4) 0.14046(3) 0.21711(3) 0.02410(13) Uani 1 1 d . . .
C41 C 0.22765(16) 0.05302(13) 0.20976(12) 0.0232(5) Uani 1 1 d . . .
C42 C 0.2295(3) 0.0285(2) 0.14062(17) 0.0795(14) Uani 1 1 d . . .
H42 H 0.1840 -0.0151 0.1063 0.095 Uiso 1 1 calc R . .
C43 C 0.2968(3) 0.0664(2) 0.11982(19) 0.0994(18) Uani 1 1 d . . .
H43 H 0.2959 0.0495 0.0712 0.119 Uiso 1 1 calc R . .
C44 C 0.3643(2) 0.12755(18) 0.16830(16) 0.0500(8) Uani 1 1 d . . .
H44 H 0.4120 0.1520 0.1540 0.060 Uiso 1 1 calc R . .
C45 C 0.36292(19) 0.15315(17) 0.23675(15) 0.0401(7) Uani 1 1 d . . .
H45 H 0.4089 0.1966 0.2707 0.048 Uiso 1 1 calc R . .
C46 C 0.29454(19) 0.11626(16) 0.25791(14) 0.0365(6) Uani 1 1 d . . .
H46 H 0.2940 0.1350 0.3063 0.044 Uiso 1 1 calc R . .
C47 C 0.16906(15) 0.03641(14) 0.33001(12) 0.0238(5) Uani 1 1 d . . .
C48 C 0.15426(17) 0.10835(16) 0.37326(13) 0.0324(6) Uani 1 1 d . . .
H48 H 0.1279 0.1419 0.3530 0.039 Uiso 1 1 calc R . .
C49 C 0.17808(19) 0.13092(18) 0.44602(14) 0.0436(7) Uani 1 1 d . . .
H49 H 0.1674 0.1798 0.4754 0.052 Uiso 1 1 calc R . .
C50 C 0.2172(2) 0.0826(2) 0.47594(15) 0.0486(8) Uani 1 1 d . . .
H50 H 0.2325 0.0979 0.5257 0.058 Uiso 1 1 calc R . .
C51 C 0.2338(2) 0.01254(19) 0.43346(15) 0.0474(8) Uani 1 1 d . . .
H51 H 0.2625 -0.0198 0.4542 0.057 Uiso 1 1 calc R . .
C52 C 0.20925(18) -0.01138(16) 0.36102(14) 0.0353(6) Uani 1 1 d . . .
H52 H 0.2197 -0.0606 0.3322 0.042 Uiso 1 1 calc R . .
C53 C 0.13458(16) -0.09981(13) 0.19686(13) 0.0256(5) Uani 1 1 d . . .
H53A H 0.1389 -0.1160 0.1474 0.031 Uiso 1 1 calc R . .
H53B H 0.1900 -0.1114 0.2242 0.031 Uiso 1 1 calc R . .
C54 C 0.04279(16) -0.14446(13) 0.19990(13) 0.0251(5) Uani 1 1 d . . .
H54A H 0.0451 -0.1391 0.2489 0.030 Uiso 1 1 calc R . .
H54B H 0.0331 -0.2007 0.1697 0.030 Uiso 1 1 calc R . .
C55 C -0.07717(17) -0.13994(13) 0.07200(12) 0.0259(5) Uani 1 1 d . . .
C56 C -0.1361(2) -0.21127(16) 0.03080(15) 0.0508(8) Uani 1 1 d . . .
H56 H -0.1620 -0.2423 0.0526 0.061 Uiso 1 1 calc R . .
C57 C -0.1579(3) -0.2380(2) -0.04233(17) 0.0688(11) Uani 1 1 d . . .
H57 H -0.2001 -0.2863 -0.0703 0.083 Uiso 1 1 calc R . .
C58 C -0.1188(3) -0.1949(2) -0.07415(16) 0.0596(9) Uani 1 1 d . . .
H58 H -0.1317 -0.2143 -0.1241 0.072 Uiso 1 1 calc R . .
C59 C -0.0615(3) -0.12431(19) -0.03439(15) 0.0575(9) Uani 1 1 d . . .
H59 H -0.0354 -0.0941 -0.0567 0.069 Uiso 1 1 calc R . .
C60 C -0.0410(2) -0.09607(16) 0.03851(14) 0.0416(7) Uani 1 1 d . . .
H60 H -0.0018 -0.0462 0.0658 0.050 Uiso 1 1 calc R . .
C61 C -0.16469(16) -0.12940(13) 0.18538(12) 0.0236(5) Uani 1 1 d . . .
H61A H -0.1915 -0.1855 0.1571 0.028 Uiso 1 1 calc R . .
H61B H -0.1563 -0.1194 0.2360 0.028 Uiso 1 1 calc R . .
C62 C -0.22887(15) -0.07800(13) 0.16371(12) 0.0234(5) Uani 1 1 d . . .
H62A H -0.2875 -0.0820 0.1797 0.028 Uiso 1 1 calc R . .
H62B H -0.2465 -0.0953 0.1117 0.028 Uiso 1 1 calc R . .
C63 C -0.22944(15) 0.07517(13) 0.15909(12) 0.0218(5) Uani 1 1 d . . .
C64 C -0.22785(17) 0.05843(14) 0.08925(13) 0.0277(5) Uani 1 1 d . . .
H64 H -0.1920 0.0217 0.0675 0.033 Uiso 1 1 calc R . .
C65 C -0.27842(18) 0.09517(15) 0.05121(14) 0.0334(6) Uani 1 1 d . . .
H65 H -0.2768 0.0839 0.0036 0.040 Uiso 1 1 calc R . .
C66 C -0.33099(17) 0.14803(15) 0.08248(14) 0.0337(6) Uani 1 1 d . . .
H66 H -0.3668 0.1722 0.0561 0.040 Uiso 1 1 calc R . .
C67 C -0.33162(17) 0.16594(15) 0.15211(14) 0.0324(6) Uani 1 1 d . . .
H67 H -0.3673 0.2029 0.1736 0.039 Uiso 1 1 calc R . .
C68 C -0.28047(16) 0.13030(14) 0.19101(13) 0.0266(5) Uani 1 1 d . . .
H68 H -0.2803 0.1435 0.2391 0.032 Uiso 1 1 calc R . .
C69 C -0.17930(16) 0.05552(13) 0.29375(12) 0.0224(5) Uani 1 1 d . . .
C70 C -0.10064(18) 0.08452(13) 0.35147(13) 0.0289(5) Uani 1 1 d . . .
H70 H -0.0389 0.0897 0.3441 0.035 Uiso 1 1 calc R . .
C71 C -0.1114(2) 0.10588(15) 0.41964(14) 0.0405(7) Uani 1 1 d . . .
H71 H -0.0572 0.1244 0.4586 0.049 Uiso 1 1 calc R . .
C72 C -0.2007(3) 0.10021(16) 0.43073(16) 0.0481(8) Uani 1 1 d . . .
H72 H -0.2081 0.1164 0.4775 0.058 Uiso 1 1 calc R . .
C73 C -0.2796(2) 0.07112(17) 0.37423(17) 0.0456(8) Uani 1 1 d . . .
H73 H -0.3410 0.0671 0.3823 0.055 Uiso 1 1 calc R . .
C74 C -0.26958(18) 0.04776(15) 0.30583(15) 0.0339(6) Uani 1 1 d . . .
H74 H -0.3240 0.0265 0.2671 0.041 Uiso 1 1 calc R . .
C75 C -0.03602(15) 0.20659(13) 0.23147(12) 0.0226(5) Uani 1 1 d . . .
C76 C -0.07682(16) 0.22924(14) 0.17794(14) 0.0285(5) Uani 1 1 d . . .
H76 H -0.0669 0.2057 0.1322 0.034 Uiso 1 1 calc R . .
C77 C -0.13210(18) 0.28623(16) 0.19103(17) 0.0423(7) Uani 1 1 d . . .
H77 H -0.1598 0.3015 0.1542 0.051 Uiso 1 1 calc R . .
C78 C -0.14705(19) 0.32082(16) 0.25734(19) 0.0475(8) Uani 1 1 d . . .
H78 H -0.1849 0.3598 0.2662 0.057 Uiso 1 1 calc R . .
C79 C -0.10678(19) 0.29858(15) 0.31067(17) 0.0407(7) Uani 1 1 d . . .
H79 H -0.1172 0.3222 0.3562 0.049 Uiso 1 1 calc R . .
C80 C -0.05102(17) 0.24177(13) 0.29821(13) 0.0279(5) Uani 1 1 d . . .
H80 H -0.0232 0.2270 0.3353 0.033 Uiso 1 1 calc R . .
B1 B 0.02587(19) -0.29768(15) 0.33270(14) 0.0226(5) Uani 1 1 d . . .
C81 C -0.00750(16) -0.34615(13) 0.37894(12) 0.0231(5) Uani 1 1 d . . .
C82 C -0.02654(15) -0.42707(13) 0.35753(13) 0.0247(5) Uani 1 1 d . . .
H82 H -0.0262 -0.4588 0.3107 0.030 Uiso 1 1 calc R . .
C83 C -0.04616(17) -0.46331(15) 0.40245(14) 0.0306(6) Uani 1 1 d . . .
H83 H -0.0577 -0.5187 0.3859 0.037 Uiso 1 1 calc R . .
C84 C -0.04896(17) -0.41964(15) 0.47029(14) 0.0317(6) Uani 1 1 d . . .
H84 H -0.0612 -0.4442 0.5011 0.038 Uiso 1 1 calc R . .
C85 C -0.0337(2) -0.33972(16) 0.49246(14) 0.0399(7) Uani 1 1 d . . .
H85 H -0.0364 -0.3084 0.5388 0.048 Uiso 1 1 calc R . .
C86 C -0.0144(2) -0.30462(15) 0.44750(13) 0.0385(7) Uani 1 1 d . . .
H86 H -0.0053 -0.2493 0.4641 0.046 Uiso 1 1 calc R . .
C87 C 0.00222(15) -0.35002(13) 0.24751(12) 0.0228(5) Uani 1 1 d . . .
C88 C -0.05490(16) -0.33167(14) 0.19582(12) 0.0261(5) Uani 1 1 d . . .
H88 H -0.0865 -0.2890 0.2105 0.031 Uiso 1 1 calc R . .
C89 C -0.06730(18) -0.37316(16) 0.12404(13) 0.0333(6) Uani 1 1 d . . .
H89 H -0.1056 -0.3578 0.0910 0.040 Uiso 1 1 calc R . .
C90 C -0.02458(18) -0.43630(16) 0.10043(13) 0.0357(6) Uani 1 1 d . . .
H90 H -0.0336 -0.4651 0.0513 0.043 Uiso 1 1 calc R . .
C91 C 0.03173(17) -0.45719(16) 0.14945(13) 0.0333(6) Uani 1 1 d . . .
H91 H 0.0611 -0.5011 0.1339 0.040 Uiso 1 1 calc R . .
C92 C 0.04556(16) -0.41460(14) 0.22097(13) 0.0280(5) Uani 1 1 d . . .
H92 H 0.0858 -0.4294 0.2535 0.034 Uiso 1 1 calc R . .
C93 C 0.14229(16) -0.26627(13) 0.35978(12) 0.0227(5) Uani 1 1 d . . .
C94 C 0.18888(17) -0.22852(14) 0.32492(13) 0.0286(5) Uani 1 1 d . . .
H94 H 0.1531 -0.2252 0.2835 0.034 Uiso 1 1 calc R . .
C95 C 0.28474(17) -0.19581(14) 0.34806(14) 0.0323(6) Uani 1 1 d . . .
H95 H 0.3128 -0.1701 0.3231 0.039 Uiso 1 1 calc R . .
C96 C 0.33935(17) -0.20073(15) 0.40757(14) 0.0318(6) Uani 1 1 d . . .
H96 H 0.4048 -0.1777 0.4244 0.038 Uiso 1 1 calc R . .
C97 C 0.29646(18) -0.24004(16) 0.44206(13) 0.0340(6) Uani 1 1 d . . .
H97 H 0.3332 -0.2451 0.4823 0.041 Uiso 1 1 calc R . .
C98 C 0.20059(17) -0.27202(14) 0.41837(12) 0.0280(5) Uani 1 1 d . . .
H98 H 0.1734 -0.2989 0.4429 0.034 Uiso 1 1 calc R . .
C99 C -0.02822(16) -0.22322(13) 0.34817(12) 0.0219(5) Uani 1 1 d . . .
C100 C -0.12785(17) -0.23649(15) 0.33204(13) 0.0287(5) Uani 1 1 d . . .
H100 H -0.1615 -0.2890 0.3119 0.034 Uiso 1 1 calc R . .
C101 C -0.17936(18) -0.17732(15) 0.34384(13) 0.0318(6) Uani 1 1 d . . .
H101 H -0.2466 -0.1896 0.3319 0.038 Uiso 1 1 calc R . .
C102 C -0.13276(19) -0.10007(15) 0.37314(13) 0.0322(6) Uani 1 1 d . . .
H102 H -0.1675 -0.0590 0.3807 0.039 Uiso 1 1 calc R . .
C103 C -0.03486(19) -0.08371(15) 0.39121(13) 0.0320(6) Uani 1 1 d . . .
H103 H -0.0020 -0.0310 0.4126 0.038 Uiso 1 1 calc R . .
C104 C 0.01580(17) -0.14426(14) 0.37823(12) 0.0267(5) Uani 1 1 d . . .
H104 H 0.0830 -0.1314 0.3903 0.032 Uiso 1 1 calc R . .
B2 B 0.45976(18) 0.81028(16) 0.15874(15) 0.0241(6) Uani 1 1 d . . .
C105 C 0.47480(16) 0.87139(14) 0.24120(13) 0.0268(5) Uani 1 1 d . . .
C106 C 0.53208(17) 0.86629(15) 0.30090(13) 0.0307(6) Uani 1 1 d . . .
H106 H 0.5682 0.8261 0.2940 0.037 Uiso 1 1 calc R . .
C107 C 0.5385(2) 0.91712(17) 0.36947(15) 0.0404(7) Uani 1 1 d . . .
H107 H 0.5773 0.9103 0.4080 0.048 Uiso 1 1 calc R . .
C108 C 0.4890(2) 0.97742(17) 0.38216(16) 0.0443(7) Uani 1 1 d . . .
H108 H 0.4938 1.0127 0.4289 0.053 Uiso 1 1 calc R . .
C109 C 0.4323(2) 0.98514(17) 0.32491(16) 0.0419(7) Uani 1 1 d . . .
H109 H 0.3981 1.0266 0.3324 0.050 Uiso 1 1 calc R . .
C110 C 0.42475(18) 0.93330(15) 0.25693(15) 0.0347(6) Uani 1 1 d . . .
H110 H 0.3839 0.9397 0.2190 0.042 Uiso 1 1 calc R . .
C111 C 0.34422(16) 0.78086(13) 0.12481(13) 0.0241(5) Uani 1 1 d . . .
C112 C 0.28915(17) 0.74404(14) 0.15594(14) 0.0312(6) Uani 1 1 d . . .
H112 H 0.3192 0.7393 0.1983 0.037 Uiso 1 1 calc R . .
C113 C 0.19274(18) 0.71423(15) 0.12765(15) 0.0351(6) Uani 1 1 d . . .
H113 H 0.1586 0.6889 0.1502 0.042 Uiso 1 1 calc R . .
C114 C 0.14649(18) 0.72132(15) 0.06689(15) 0.0382(7) Uani 1 1 d . . .
H114 H 0.0807 0.7005 0.0469 0.046 Uiso 1 1 calc R . .
C115 C 0.19727(18) 0.75910(17) 0.03569(14) 0.0381(7) Uani 1 1 d . . .
H115 H 0.1661 0.7656 -0.0055 0.046 Uiso 1 1 calc R . .
C116 C 0.29404(17) 0.78771(15) 0.06429(13) 0.0322(6) Uani 1 1 d . . .
H116 H 0.3274 0.8131 0.0415 0.039 Uiso 1 1 calc R . .
C117 C 0.50463(15) 0.85092(14) 0.11074(12) 0.0243(5) Uani 1 1 d . . .
C118 C 0.50844(17) 0.92934(15) 0.12005(14) 0.0325(6) Uani 1 1 d . . .
H118 H 0.4889 0.9631 0.1587 0.039 Uiso 1 1 calc R . .
C119 C 0.53982(18) 0.95979(16) 0.07472(15) 0.0375(7) Uani 1 1 d . . .
H119 H 0.5412 1.0133 0.0829 0.045 Uiso 1 1 calc R . .
C120 C 0.56875(18) 0.91230(17) 0.01809(14) 0.0393(7) Uani 1 1 d . . .
H120 H 0.5894 0.9328 -0.0132 0.047 Uiso 1 1 calc R . .
C121 C 0.56750(18) 0.83515(17) 0.00727(14) 0.0372(6) Uani 1 1 d . . .
H121 H 0.5883 0.8021 -0.0311 0.045 Uiso 1 1 calc R . .
C122 C 0.53569(17) 0.80565(15) 0.05282(13) 0.0300(6) Uani 1 1 d . . .
H122 H 0.5350 0.7521 0.0442 0.036 Uiso 1 1 calc R . .
C123 C 0.51016(16) 0.73422(14) 0.15232(12) 0.0242(5) Uani 1 1 d . . .
C124 C 0.46337(17) 0.65701(14) 0.11170(13) 0.0274(5) Uani 1 1 d . . .
H124 H 0.3979 0.6475 0.0893 0.033 Uiso 1 1 calc R . .
C125 C 0.50842(19) 0.59343(15) 0.10263(14) 0.0330(6) Uani 1 1 d . . .
H125 H 0.4740 0.5421 0.0737 0.040 Uiso 1 1 calc R . .
C126 C 0.60337(19) 0.60482(16) 0.13573(14) 0.0358(6) Uani 1 1 d . . .
H126 H 0.6338 0.5615 0.1318 0.043 Uiso 1 1 calc R . .
C127 C 0.65308(18) 0.68043(16) 0.17457(14) 0.0345(6) Uani 1 1 d . . .
H127 H 0.7187 0.6894 0.1963 0.041 Uiso 1 1 calc R . .
C128 C 0.60745(17) 0.74345(15) 0.18191(13) 0.0290(5) Uani 1 1 d . . .
H128 H 0.6435 0.7948 0.2080 0.035 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
P2 Ni1 P3 85.82(2) . . ?
P2 Ni1 P1 86.41(2) . . ?
P3 Ni1 P1 161.50(3) . . ?
P2 Ni1 S1 173.89(3) . . ?
P3 Ni1 S1 89.76(3) . . ?
P1 Ni1 S1 99.03(3) . . ?
C1 P1 C7 106.31(10) . . ?
C1 P1 C13 107.72(11) . . ?
C7 P1 C13 104.37(11) . . ?
C1 P1 Ni1 121.60(8) . . ?
C7 P1 Ni1 108.02(7) . . ?
C13 P1 Ni1 107.55(8) . . ?
C15 P2 C21 103.56(11) . . ?
C15 P2 C14 104.35(11) . . ?
C21 P2 C14 114.32(11) . . ?
C15 P2 Ni1 115.71(8) . . ?
C21 P2 Ni1 109.67(8) . . ?
C14 P2 Ni1 109.23(8) . . ?
C23 P3 C29 105.39(11) . . ?
C23 P3 C22 106.54(11) . . ?
C29 P3 C22 105.07(11) . . ?
C23 P3 Ni1 118.16(8) . . ?
C29 P3 Ni1 111.71(8) . . ?
C22 P3 Ni1 109.08(8) . . ?
C35 S1 Ni1 99.20(8) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 P1 122.37(19) . . ?
C6 C1 P1 119.00(18) . . ?
C3 C2 C1 120.2(2) . . ?
C4 C3 C2 120.5(2) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 C6 120.5(3) . . ?
C5 C6 C1 120.4(2) . . ?
C8 C7 C12 118.6(2) . . ?
C8 C7 P1 121.97(18) . . ?
C12 C7 P1 119.41(18) . . ?
C9 C8 C7 120.7(2) . . ?
C10 C9 C8 120.3(2) . . ?
C9 C10 C11 119.8(2) . . ?
C10 C11 C12 120.4(2) . . ?
C11 C12 C7 120.2(2) . . ?
C14 C13 P1 107.03(15) . . ?
C13 C14 P2 105.17(15) . . ?
C16 C15 C20 118.9(2) . . ?
C16 C15 P2 121.39(18) . . ?
C20 C15 P2 119.58(18) . . ?
C15 C16 C17 120.3(2) . . ?
C18 C17 C16 120.0(3) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 120.3(3) . . ?
C19 C20 C15 120.3(2) . . ?
C22 C21 P2 104.79(15) . . ?
C21 C22 P3 107.87(15) . . ?
C28 C23 C24 119.9(2) . . ?
C28 C23 P3 119.65(18) . . ?
C24 C23 P3 120.31(18) . . ?
C25 C24 C23 120.1(2) . . ?
C26 C25 C24 119.6(3) . . ?
C25 C26 C27 120.9(2) . . ?
C26 C27 C28 119.9(3) . . ?
C27 C28 C23 119.6(2) . . ?
C30 C29 C34 119.2(2) . . ?
C30 C29 P3 121.9(2) . . ?
C34 C29 P3 118.93(18) . . ?
C29 C30 C31 120.2(3) . . ?
C32 C31 C30 120.0(3) . . ?
C33 C32 C31 120.3(3) . . ?
C32 C33 C34 120.1(3) . . ?
C33 C34 C29 120.2(3) . . ?
C40 C35 C36 118.1(2) . . ?
C40 C35 S1 122.4(2) . . ?
C36 C35 S1 119.5(2) . . ?
C37 C36 C35 120.1(2) . . ?
C38 C37 C36 121.0(3) . . ?
C37 C38 C39 119.6(3) . . ?
C38 C39 C40 119.6(3) . . ?
C35 C40 C39 121.5(2) . . ?
P5 Ni2 S2 163.40(3) . . ?
P5 Ni2 P4 85.81(2) . . ?
S2 Ni2 P4 89.47(2) . . ?
P5 Ni2 P6 85.12(2) . . ?
S2 Ni2 P6 103.99(2) . . ?
P4 Ni2 P6 159.79(3) . . ?
C41 P4 C47 106.93(10) . . ?
C41 P4 C53 106.21(10) . . ?
C47 P4 C53 106.46(11) . . ?
C41 P4 Ni2 119.84(8) . . ?
C47 P4 Ni2 107.60(8) . . ?
C53 P4 Ni2 109.07(8) . . ?
C55 P5 C61 104.34(11) . . ?
C55 P5 C54 107.47(11) . . ?
C61 P5 C54 113.52(11) . . ?
C55 P5 Ni2 108.03(8) . . ?
C61 P5 Ni2 111.38(8) . . ?
C54 P5 Ni2 111.62(8) . . ?
C69 P6 C63 108.26(11) . . ?
C69 P6 C62 102.44(10) . . ?
C63 P6 C62 104.62(10) . . ?
C69 P6 Ni2 111.38(8) . . ?
C63 P6 Ni2 119.86(8) . . ?
C62 P6 Ni2 108.68(8) . . ?
C75 S2 Ni2 115.47(8) . . ?
C42 C41 C46 118.0(2) . . ?
C42 C41 P4 119.5(2) . . ?
C46 C41 P4 122.40(18) . . ?
C41 C42 C43 120.8(3) . . ?
C44 C43 C42 120.6(3) . . ?
C45 C44 C43 119.4(3) . . ?
C44 C45 C46 120.3(3) . . ?
C41 C46 C45 120.9(2) . . ?
C48 C47 C52 119.0(2) . . ?
C48 C47 P4 119.82(19) . . ?
C52 C47 P4 121.16(19) . . ?
C49 C48 C47 119.9(3) . . ?
C50 C49 C48 120.4(3) . . ?
C51 C50 C49 119.7(3) . . ?
C50 C51 C52 120.7(3) . . ?
C51 C52 C47 120.2(3) . . ?
C54 C53 P4 108.45(15) . . ?
C53 C54 P5 106.02(15) . . ?
C56 C55 C60 118.3(2) . . ?
C56 C55 P5 121.50(19) . . ?
C60 C55 P5 120.12(19) . . ?
C55 C56 C57 120.4(3) . . ?
C58 C57 C56 120.2(3) . . ?
C59 C58 C57 120.0(3) . . ?
C58 C59 C60 120.4(3) . . ?
C59 C60 C55 120.6(3) . . ?
C62 C61 P5 104.30(15) . . ?
C61 C62 P6 107.90(15) . . ?
C64 C63 C68 119.5(2) . . ?
C64 C63 P6 117.78(18) . . ?
C68 C63 P6 122.76(18) . . ?
C65 C64 C63 120.3(2) . . ?
C66 C65 C64 120.0(2) . . ?
C65 C66 C67 120.1(2) . . ?
C66 C67 C68 120.5(2) . . ?
C67 C68 C63 119.7(2) . . ?
C70 C69 C74 118.7(2) . . ?
C70 C69 P6 119.67(17) . . ?
C74 C69 P6 121.59(19) . . ?
C71 C70 C69 120.7(2) . . ?
C72 C71 C70 119.9(3) . . ?
C71 C72 C73 120.3(3) . . ?
C72 C73 C74 120.3(3) . . ?
C73 C74 C69 120.1(3) . . ?
C76 C75 C80 119.2(2) . . ?
C76 C75 S2 120.24(19) . . ?
C80 C75 S2 120.24(18) . . ?
C77 C76 C75 120.2(3) . . ?
C78 C77 C76 120.3(3) . . ?
C79 C78 C77 119.7(3) . . ?
C78 C79 C80 120.4(3) . . ?
C79 C80 C75 120.0(2) . . ?
C99 B1 C87 110.60(19) . . ?
C99 B1 C81 106.22(19) . . ?
C87 B1 C81 114.15(19) . . ?
C99 B1 C93 110.01(18) . . ?
C87 B1 C93 106.32(19) . . ?
C81 B1 C93 109.54(18) . . ?
C82 C81 C86 114.5(2) . . ?
C82 C81 B1 126.1(2) . . ?
C86 C81 B1 119.3(2) . . ?
C81 C82 C83 122.4(2) . . ?
C84 C83 C82 120.7(2) . . ?
C85 C84 C83 118.4(2) . . ?
C84 C85 C86 120.2(2) . . ?
C85 C86 C81 123.6(2) . . ?
C88 C87 C92 114.8(2) . . ?
C88 C87 B1 124.1(2) . . ?
C92 C87 B1 121.0(2) . . ?
C89 C88 C87 122.8(2) . . ?
C90 C89 C88 120.5(2) . . ?
C89 C90 C91 118.8(2) . . ?
C90 C91 C92 120.5(2) . . ?
C91 C92 C87 122.6(2) . . ?
C98 C93 C94 115.0(2) . . ?
C98 C93 B1 124.6(2) . . ?
C94 C93 B1 120.4(2) . . ?
C95 C94 C93 123.2(2) . . ?
C96 C95 C94 119.9(2) . . ?
C95 C96 C97 118.6(2) . . ?
C98 C97 C96 120.7(2) . . ?
C97 C98 C93 122.6(2) . . ?
C104 C99 C100 114.5(2) . . ?
C104 C99 B1 125.9(2) . . ?
C100 C99 B1 119.6(2) . . ?
C101 C100 C99 123.6(2) . . ?
C100 C101 C102 119.8(2) . . ?
C103 C102 C101 119.0(2) . . ?
C102 C103 C104 120.3(2) . . ?
C103 C104 C99 122.8(2) . . ?
C123 B2 C105 112.90(19) . . ?
C123 B2 C111 109.76(19) . . ?
C105 B2 C111 106.46(19) . . ?
C123 B2 C117 105.56(19) . . ?
C105 B2 C117 113.06(19) . . ?
C111 B2 C117 109.08(19) . . ?
C106 C105 C110 114.0(2) . . ?
C106 C105 B2 125.6(2) . . ?
C110 C105 B2 120.3(2) . . ?
C107 C106 C105 123.2(3) . . ?
C108 C107 C106 120.6(3) . . ?
C107 C108 C109 118.2(3) . . ?
C110 C109 C108 120.8(3) . . ?
C109 C110 C105 123.1(3) . . ?
C116 C111 C112 114.7(2) . . ?
C116 C111 B2 124.9(2) . . ?
C112 C111 B2 120.4(2) . . ?
C113 C112 C111 123.0(2) . . ?
C114 C113 C112 120.1(2) . . ?
C115 C114 C113 118.9(2) . . ?
C114 C115 C116 120.2(3) . . ?
C115 C116 C111 123.1(2) . . ?
C118 C117 C122 114.8(2) . . ?
C118 C117 B2 124.4(2) . . ?
C122 C117 B2 120.6(2) . . ?
C119 C118 C117 122.6(3) . . ?
C120 C119 C118 120.2(3) . . ?
C121 C120 C119 119.4(2) . . ?
C120 C121 C122 119.7(3) . . ?
C121 C122 C117 123.4(3) . . ?
C124 C123 C128 115.0(2) . . ?
C124 C123 B2 123.4(2) . . ?
C128 C123 B2 121.3(2) . . ?
C125 C124 C123 123.0(2) . . ?
C126 C125 C124 120.1(3) . . ?
C127 C126 C125 118.7(2) . . ?
C126 C127 C128 120.4(2) . . ?
C127 C128 C123 122.7(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P2 2.1506(6) . ?
Ni1 P3 2.1858(7) . ?
Ni1 P1 2.2101(7) . ?
Ni1 S1 2.2456(7) . ?
P1 C1 1.824(2) . ?
P1 C7 1.826(2) . ?
P1 C13 1.836(2) . ?
P2 C15 1.818(2) . ?
P2 C21 1.821(2) . ?
P2 C14 1.829(2) . ?
P3 C23 1.798(2) . ?
P3 C29 1.821(2) . ?
P3 C22 1.837(2) . ?
S1 C35 1.764(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.379(4) . ?
C4 C5 1.377(4) . ?
C5 C6 1.385(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.383(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.390(3) . ?
C13 C14 1.537(3) . ?
C15 C16 1.388(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.391(3) . ?
C17 C18 1.377(4) . ?
C18 C19 1.371(4) . ?
C19 C20 1.385(4) . ?
C21 C22 1.537(3) . ?
C23 C28 1.392(3) . ?
C23 C24 1.394(3) . ?
C24 C25 1.383(3) . ?
C25 C26 1.380(4) . ?
C26 C27 1.382(4) . ?
C27 C28 1.386(3) . ?
C29 C30 1.384(3) . ?
C29 C34 1.391(3) . ?
C30 C31 1.391(4) . ?
C31 C32 1.375(4) . ?
C32 C33 1.373(4) . ?
C33 C34 1.385(4) . ?
C35 C40 1.387(3) . ?
C35 C36 1.403(3) . ?
C36 C37 1.385(4) . ?
C37 C38 1.378(4) . ?
C38 C39 1.381(4) . ?
C39 C40 1.392(4) . ?
Ni2 P5 2.1394(6) . ?
Ni2 S2 2.1642(6) . ?
Ni2 P4 2.1987(7) . ?
Ni2 P6 2.2106(6) . ?
P4 C41 1.822(2) . ?
P4 C47 1.823(2) . ?
P4 C53 1.840(2) . ?
P5 C55 1.820(2) . ?
P5 C61 1.824(2) . ?
P5 C54 1.827(2) . ?
P6 C69 1.814(2) . ?
P6 C63 1.816(2) . ?
P6 C62 1.848(2) . ?
S2 C75 1.776(2) . ?
C41 C42 1.363(4) . ?
C41 C46 1.374(3) . ?
C42 C43 1.383(4) . ?
C43 C44 1.361(4) . ?
C44 C45 1.347(4) . ?
C45 C46 1.390(4) . ?
C47 C48 1.394(3) . ?
C47 C52 1.395(3) . ?
C48 C49 1.389(4) . ?
C49 C50 1.383(4) . ?
C50 C51 1.373(4) . ?
C51 C52 1.380(4) . ?
C53 C54 1.534(3) . ?
C55 C56 1.381(3) . ?
C55 C60 1.385(3) . ?
C56 C57 1.390(4) . ?
C57 C58 1.366(5) . ?
C58 C59 1.357(4) . ?
C59 C60 1.384(4) . ?
C61 C62 1.534(3) . ?
C63 C64 1.391(3) . ?
C63 C68 1.392(3) . ?
C64 C65 1.388(3) . ?
C65 C66 1.378(4) . ?
C66 C67 1.380(4) . ?
C67 C68 1.389(3) . ?
C69 C70 1.392(3) . ?
C69 C74 1.400(3) . ?
C70 C71 1.388(3) . ?
C71 C72 1.375(4) . ?
C72 C73 1.380(4) . ?
C73 C74 1.386(4) . ?
C75 C76 1.389(3) . ?
C75 C80 1.391(3) . ?
C76 C77 1.389(4) . ?
C77 C78 1.382(4) . ?
C78 C79 1.378(4) . ?
C79 C80 1.391(4) . ?
B1 C99 1.638(3) . ?
B1 C87 1.644(3) . ?
B1 C81 1.652(3) . ?
B1 C93 1.659(3) . ?
C81 C82 1.393(3) . ?
C81 C86 1.399(3) . ?
C82 C83 1.399(3) . ?
C83 C84 1.376(4) . ?
C84 C85 1.374(4) . ?
C85 C86 1.383(4) . ?
C87 C88 1.402(3) . ?
C87 C92 1.411(3) . ?
C88 C89 1.389(3) . ?
C89 C90 1.375(4) . ?
C90 C91 1.384(4) . ?
C91 C92 1.385(3) . ?
C93 C98 1.398(3) . ?
C93 C94 1.403(3) . ?
C94 C95 1.388(3) . ?
C95 C96 1.384(4) . ?
C96 C97 1.388(4) . ?
C97 C98 1.385(3) . ?
C99 C104 1.401(3) . ?
C99 C100 1.408(3) . ?
C100 C101 1.382(3) . ?
C101 C102 1.385(4) . ?
C102 C103 1.383(4) . ?
C103 C104 1.394(3) . ?
B2 C123 1.646(4) . ?
B2 C105 1.651(4) . ?
B2 C111 1.653(3) . ?
B2 C117 1.653(3) . ?
C105 C106 1.405(3) . ?
C105 C110 1.410(3) . ?
C106 C107 1.389(4) . ?
C107 C108 1.379(4) . ?
C108 C109 1.383(4) . ?
C109 C110 1.382(4) . ?
C111 C116 1.393(3) . ?
C111 C112 1.403(3) . ?
C112 C113 1.389(3) . ?
C113 C114 1.380(4) . ?
C114 C115 1.378(4) . ?
C115 C116 1.392(3) . ?
C117 C118 1.401(3) . ?
C117 C122 1.402(3) . ?
C118 C119 1.396(4) . ?
C119 C120 1.379(4) . ?
C120 C121 1.374(4) . ?
C121 C122 1.392(3) . ?
C123 C124 1.399(3) . ?
C123 C128 1.406(3) . ?
C124 C125 1.392(3) . ?
C125 C126 1.385(4) . ?
C126 C127 1.383(4) . ?
C127 C128 1.391(3) . ?
