#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303576.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_4303576
loop_
_publ_author_name
'Kuppuswamy Arumugam'
'Mohamed C. Shaw'
'P. Chandrasekaran'
'Dino Villagrán'
'Thomas G. Gray'
'Joel T. Mague'
'James P. Donahue'
_publ_contact_author             'James P. Donahue'
_publ_contact_author_address
;
   James P. Donahue
   Department of Chemistry
   Tulane University
   Percival Stern Hall, Room 2015
   6400 Freret Street
   New Orleans, Louisiana 70118-5698
;
_publ_contact_author_email       donahue@tulane.edu
_publ_section_title
;
Synthesis, Structures, and Properties of 1,2,4,5-Benzenetetrathiolate
Linked Group 10 Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10591
_journal_page_last               10607
_journal_paper_doi               10.1021/ic901257s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C58 H98 Ni2 P4 S4'
_chemical_formula_weight         1164.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.111(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.115(2)
_cell_length_b                   35.667(6)
_cell_length_c                   17.500(3)
_cell_measurement_reflns_used    5880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.1285
_cell_measurement_theta_min      2.3335
_cell_volume                     6850(2)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.1477
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61369
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' '
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         30589
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0810
_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)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                16141
_reflns_number_total             30589
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic901257s_si_001_11.cif
_cod_data_source_block           jpd105
_cod_original_cell_volume        6851(2)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4303576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -1.72134(8) 0.18789(2) 0.21088(6) 0.0321(2) Uani 1 1 d . . .
Ni2 Ni -1.50243(9) 0.01411(3) -0.06877(8) 0.0562(3) Uani 1 1 d . . .
Ni3 Ni 0.53949(10) 0.41468(3) 0.28414(7) 0.0468(3) Uani 1 1 d . . .
Ni4 Ni 0.37017(9) 0.28990(3) 0.66310(6) 0.0419(2) Uani 1 1 d . O .
S1 S -1.55658(15) 0.15410(5) 0.21869(11) 0.0366(4) Uani 1 1 d . . .
S2 S -1.82090(16) 0.14955(6) 0.12675(13) 0.0520(6) Uani 1 1 d . . .
S3 S -1.41775(18) 0.04032(6) 0.03763(16) 0.0678(7) Uani 1 1 d . . .
S4 S -1.67688(17) 0.03894(6) -0.05787(14) 0.0560(6) Uani 1 1 d . . .
S5 S 0.37433(17) 0.38629(5) 0.30374(12) 0.0434(5) Uani 1 1 d . . .
S6 S 0.64780(18) 0.38502(6) 0.37849(13) 0.0575(6) Uani 1 1 d . . .
S7 S 0.26411(17) 0.30585(6) 0.55254(12) 0.0464(5) Uani 1 1 d . . .
S8 S 0.54014(17) 0.30119(6) 0.62142(12) 0.0521(6) Uani 1 1 d . . .
P1 P -1.61874(16) 0.23293(5) 0.27519(11) 0.0341(4) Uani 1 1 d . . .
P2 P -1.88652(16) 0.22124(5) 0.20811(11) 0.0333(4) Uani 1 1 d . . .
P3 P -1.32902(19) -0.01189(6) -0.08131(17) 0.0631(7) Uani 1 1 d . C .
P4 P -1.5796(2) -0.01112(6) -0.17863(16) 0.0620(7) Uani 1 1 d . . .
P5 P 0.4340(2) 0.44524(6) 0.18755(15) 0.0585(7) Uani 1 1 d . E .
P6 P 0.7006(2) 0.44669(6) 0.26736(15) 0.0592(7) Uani 1 1 d . E .
P7 P 0.2053(2) 0.27747(7) 0.71019(14) 0.0590(6) Uani 1 1 d . . .
P8 P 0.47334(19) 0.27967(7) 0.77752(13) 0.0558(6) Uani 1 1 d . . .
C1 C -1.5919(6) 0.11989(16) 0.1461(4) 0.0382(18) Uani 1 1 d . . .
C2 C -1.7097(6) 0.11728(17) 0.1031(4) 0.0337(16) Uani 1 1 d . . .
C3 C -1.5318(6) 0.07060(19) 0.0661(5) 0.046(2) Uani 1 1 d . . .
C4 C -1.6480(6) 0.06913(18) 0.0266(5) 0.0435(19) Uani 1 1 d . . .
C5 C -1.5028(5) 0.09588(17) 0.1250(4) 0.0363(17) Uani 1 1 d . . .
H5 H -1.4216 0.0972 0.1518 0.044 Uiso 1 1 calc R . .
C6 C -1.7369(6) 0.09172(18) 0.0449(5) 0.0435(19) Uani 1 1 d . . .
H6 H -1.8175 0.0898 0.0175 0.052 Uiso 1 1 calc R . .
C7 C 0.4203(6) 0.36075(18) 0.3894(4) 0.0331(16) Uani 1 1 d . . .
C8 C 0.5428(6) 0.35891(19) 0.4221(5) 0.0419(18) Uani 1 1 d . . .
C9 C 0.3698(6) 0.32463(18) 0.4989(4) 0.0332(16) Uani 1 1 d . . .
C10 C 0.4958(6) 0.32281(19) 0.5307(4) 0.0412(18) Uani 1 1 d . . .
C11 C 0.3355(6) 0.34283(18) 0.4278(4) 0.0384(17) Uani 1 1 d . . .
H11 H 0.2520 0.3430 0.4051 0.046 Uiso 1 1 calc R . .
C12 C 0.5790(7) 0.3397(2) 0.4917(4) 0.050(2) Uani 1 1 d . . .
H12 H 0.6632 0.3384 0.5124 0.060 Uiso 1 1 calc R . .
C13 C -1.5552(6) 0.2277(2) 0.3768(5) 0.056(2) Uani 1 1 d . . .
H13 H -1.5362 0.2534 0.3987 0.068 Uiso 1 1 calc R . .
C14 C -1.6509(7) 0.2095(3) 0.4215(5) 0.064(2) Uani 1 1 d . . .
H14A H -1.6804 0.1858 0.3958 0.076 Uiso 1 1 calc R . .
H14B H -1.7216 0.2266 0.4198 0.076 Uiso 1 1 calc R . .
C15 C -1.5957(8) 0.2014(3) 0.5077(5) 0.070(3) Uani 1 1 d . . .
H15A H -1.5776 0.2255 0.5352 0.084 Uiso 1 1 calc R . .
H15B H -1.6569 0.1880 0.5328 0.084 Uiso 1 1 calc R . .
C16 C -1.4860(7) 0.1793(3) 0.5154(5) 0.069(3) Uani 1 1 d . . .
H16A H -1.5045 0.1543 0.4917 0.083 Uiso 1 1 calc R . .
H16B H -1.4536 0.1756 0.5710 0.083 Uiso 1 1 calc R . .
C17 C -1.3893(7) 0.1991(3) 0.4755(5) 0.066(2) Uani 1 1 d . . .
H17A H -1.3693 0.2238 0.5000 0.079 Uiso 1 1 calc R . .
H17B H -1.3139 0.1839 0.4818 0.079 Uiso 1 1 calc R . .
C18 C -1.4363(7) 0.2043(2) 0.3912(5) 0.058(2) Uani 1 1 d . . .
H18A H -1.4517 0.1795 0.3666 0.070 Uiso 1 1 calc R . .
H18B H -1.3732 0.2171 0.3665 0.070 Uiso 1 1 calc R . .
C19 C -1.4905(5) 0.25103(17) 0.2314(4) 0.0309(15) Uani 1 1 d . . .
H19 H -1.4248 0.2317 0.2413 0.037 Uiso 1 1 calc R . .
C20 C -1.4352(7) 0.2874(2) 0.2679(5) 0.058(2) Uani 1 1 d . . .
H20A H -1.4120 0.2840 0.3245 0.069 Uiso 1 1 calc R . .
H20B H -1.4961 0.3078 0.2589 0.069 Uiso 1 1 calc R . .
C21 C -1.3216(6) 0.2979(2) 0.2318(5) 0.050(2) Uani 1 1 d . . .
H21A H -1.2868 0.3216 0.2548 0.060 Uiso 1 1 calc R . .
H21B H -1.2591 0.2780 0.2437 0.060 Uiso 1 1 calc R . .
C22 C -1.3534(6) 0.30232(18) 0.1455(5) 0.050(2) Uani 1 1 d . . .
H22A H -1.2791 0.3086 0.1236 0.060 Uiso 1 1 calc R . .
H22B H -1.4120 0.3232 0.1335 0.060 Uiso 1 1 calc R . .
C23 C -1.4090(6) 0.2665(2) 0.1087(4) 0.0439(19) Uani 1 1 d . . .
H23A H -1.3473 0.2462 0.1164 0.053 Uiso 1 1 calc R . .
H23B H -1.4327 0.2704 0.0523 0.053 Uiso 1 1 calc R . .
C24 C -1.5234(6) 0.2542(2) 0.1441(5) 0.048(2) Uani 1 1 d . . .
H24A H -1.5895 0.2728 0.1308 0.058 Uiso 1 1 calc R . .
H24B H -1.5531 0.2296 0.1222 0.058 Uiso 1 1 calc R . .
C25 C -1.9523(5) 0.23700(18) 0.1099(4) 0.0323(15) Uani 1 1 d . . .
H25 H -1.9703 0.2140 0.0774 0.039 Uiso 1 1 calc R . .
C26 C -2.0691(7) 0.2601(2) 0.1008(5) 0.053(2) Uani 1 1 d . . .
H26A H -2.1319 0.2458 0.1229 0.063 Uiso 1 1 calc R . .
H26B H -2.0531 0.2836 0.1309 0.063 Uiso 1 1 calc R . .
C27 C -2.1173(7) 0.2697(3) 0.0190(5) 0.064(2) Uani 1 1 d . . .
H27A H -2.1933 0.2844 0.0170 0.077 Uiso 1 1 calc R . .
H27B H -2.1375 0.2463 -0.0108 0.077 Uiso 1 1 calc R . .
C28 C -2.0267(7) 0.2919(2) -0.0178(5) 0.056(2) Uani 1 1 d . . .
H28A H -2.0119 0.3163 0.0089 0.067 Uiso 1 1 calc R . .
H28B H -2.0601 0.2968 -0.0727 0.067 Uiso 1 1 calc R . .
C29 C -1.9066(8) 0.2703(3) -0.0127(5) 0.064(2) Uani 1 1 d . . .
H29A H -1.8460 0.2858 -0.0343 0.077 Uiso 1 1 calc R . .
H29B H -1.9198 0.2470 -0.0434 0.077 Uiso 1 1 calc R . .
C30 C -1.8579(7) 0.2607(2) 0.0728(4) 0.053(2) Uani 1 1 d . . .
H30A H -1.8399 0.2842 0.1025 0.063 Uiso 1 1 calc R . .
H30B H -1.7810 0.2464 0.0756 0.063 Uiso 1 1 calc R . .
C31 C -2.0196(6) 0.20182(19) 0.2450(4) 0.0403(18) Uani 1 1 d . . .
H31 H -2.0769 0.2232 0.2477 0.048 Uiso 1 1 calc R . .
C32 C -1.9911(6) 0.1861(2) 0.3250(5) 0.051(2) Uani 1 1 d . . .
H32A H -1.9468 0.2052 0.3596 0.062 Uiso 1 1 calc R . .
H32B H -1.9366 0.1642 0.3243 0.062 Uiso 1 1 calc R . .
C33 C -2.1051(7) 0.1739(2) 0.3579(5) 0.057(2) Uani 1 1 d . . .
H33A H -2.0803 0.1625 0.4095 0.068 Uiso 1 1 calc R . .
H33B H -2.1555 0.1962 0.3643 0.068 Uiso 1 1 calc R . .
C34 C -2.1809(7) 0.1456(2) 0.3043(6) 0.064(3) Uani 1 1 d . . .
H34A H -2.1353 0.1218 0.3044 0.076 Uiso 1 1 calc R . .
H34B H -2.2580 0.1404 0.3239 0.076 Uiso 1 1 calc R . .
C35 C -2.2091(7) 0.1608(2) 0.2220(5) 0.059(2) Uani 1 1 d . . .
H35A H -2.2630 0.1829 0.2209 0.071 Uiso 1 1 calc R . .
H35B H -2.2528 0.1414 0.1877 0.071 Uiso 1 1 calc R . .
C36 C -2.0914(6) 0.1718(2) 0.1919(5) 0.055(2) Uani 1 1 d . . .
H36A H -2.1119 0.1818 0.1387 0.066 Uiso 1 1 calc R . .
H36B H -2.0398 0.1493 0.1900 0.066 Uiso 1 1 calc R . .
C37 C -1.7212(6) 0.2746(2) 0.2723(5) 0.049(2) Uani 1 1 d . . .
H37A H -1.6982 0.2894 0.3202 0.058 Uiso 1 1 calc R . .
H37B H -1.7099 0.2906 0.2279 0.058 Uiso 1 1 calc R . .
C38 C -1.8518(7) 0.26369(19) 0.2652(5) 0.050(2) Uani 1 1 d . . .
H38A H -1.9031 0.2845 0.2407 0.060 Uiso 1 1 calc R . .
H38B H -1.8726 0.2597 0.3175 0.060 Uiso 1 1 calc R . .
C39 C -1.2630(6) -0.0394(2) 0.0009(5) 0.062(3) Uani 1 1 d . . .
H39 H -1.2417 -0.0204 0.0429 0.074 Uiso 1 1 calc R . .
C40 C -1.3497(8) -0.0652(3) 0.0323(7) 0.075(3) Uani 1 1 d . . .
H40A H -1.4220 -0.0504 0.0404 0.090 Uiso 1 1 calc R . .
H40B H -1.3777 -0.0842 -0.0078 0.090 Uiso 1 1 calc R . .
C41 C -1.3053(9) -0.0845(3) 0.1031(7) 0.082(3) Uani 1 1 d . . .
H41A H -1.3662 -0.1034 0.1133 0.099 Uiso 1 1 calc R . .
H41B H -1.2945 -0.0664 0.1464 0.099 Uiso 1 1 calc R . .
C42 C -1.1871(9) -0.1036(2) 0.0996(7) 0.094(4) Uani 1 1 d . . .
H42A H -1.2012 -0.1246 0.0622 0.113 Uiso 1 1 calc R . .
H42B H -1.1560 -0.1144 0.1511 0.113 Uiso 1 1 calc R . .
C43 C -1.0901(8) -0.0777(2) 0.0759(7) 0.077(3) Uani 1 1 d . . .
H43A H -1.0161 -0.0921 0.0699 0.093 Uiso 1 1 calc R . .
H43B H -1.0674 -0.0581 0.1158 0.093 Uiso 1 1 calc R . .
C44 C -1.1449(8) -0.0596(3) -0.0014(7) 0.085(3) Uani 1 1 d . . .
H44A H -1.0853 -0.0416 -0.0167 0.102 Uiso 1 1 calc R . .
H44B H -1.1587 -0.0793 -0.0415 0.102 Uiso 1 1 calc R . .
C45 C -1.2113(8) 0.0235(3) -0.1000(7) 0.096(4) Uani 1 1 d D . .
H45 H -1.1743 0.0333 -0.0480 0.116 Uiso 1 1 calc R A 1
C48 C -1.0735(12) 0.0770(4) -0.1786(11) 0.169(7) Uani 1 1 d D . .
H48A H -1.1024 0.0699 -0.2332 0.203 Uiso 1 1 calc R B 1
H48B H -1.0127 0.0973 -0.1778 0.203 Uiso 1 1 calc R B 1
C46A C -1.1041(12) 0.0090(4) -0.1379(10) 0.119(5) Uiso 0.738(8) 1 d PD C 1
H46A H -1.1320 0.0017 -0.1924 0.143 Uiso 0.738(8) 1 calc PR C 1
H46B H -1.0645 -0.0128 -0.1093 0.143 Uiso 0.738(8) 1 calc PR C 1
C47A C -1.0158(14) 0.0429(4) -0.1330(11) 0.121(6) Uiso 0.738(8) 1 d PD C 1
H47A H -0.9914 0.0500 -0.0781 0.146 Uiso 0.738(8) 1 calc PR C 1
H47B H -0.9414 0.0354 -0.1536 0.146 Uiso 0.738(8) 1 calc PR C 1
C49A C -1.1817(14) 0.0903(5) -0.1398(11) 0.137(6) Uiso 0.738(8) 1 d PD C 1
H49A H -1.1531 0.0969 -0.0850 0.164 Uiso 0.738(8) 1 calc PR C 1
H49B H -1.2204 0.1126 -0.1668 0.164 Uiso 0.738(8) 1 calc PR C 1
C50A C -1.2741(14) 0.0575(4) -0.1449(11) 0.138(7) Uiso 0.738(8) 1 d PD C 1
H50A H -1.3013 0.0507 -0.1997 0.166 Uiso 0.738(8) 1 calc PR C 1
H50B H -1.3464 0.0652 -0.1222 0.166 Uiso 0.738(8) 1 calc PR C 1
C46B C -1.119(3) 0.0413(11) -0.0349(13) 0.119(5) Uiso 0.262(8) 1 d PD C 2
H46C H -1.0623 0.0227 -0.0063 0.143 Uiso 0.262(8) 1 calc PR C 2
H46D H -1.1577 0.0566 0.0015 0.143 Uiso 0.262(8) 1 calc PR C 2
C47B C -1.058(4) 0.0653(15) -0.0923(13) 0.121(6) Uiso 0.262(8) 1 d PD C 2
H47C H -1.0519 0.0900 -0.0662 0.146 Uiso 0.262(8) 1 calc PR C 2
H47D H -0.9740 0.0553 -0.0837 0.146 Uiso 0.262(8) 1 calc PR C 2
C49B C -1.109(4) 0.0410(10) -0.227(3) 0.137(6) Uiso 0.262(8) 1 d PD C 2
H49C H -1.0432 0.0219 -0.2189 0.164 Uiso 0.262(8) 1 calc PR C 2
H49D H -1.1318 0.0465 -0.2825 0.164 Uiso 0.262(8) 1 calc PR C 2
C50B C -1.220(4) 0.0296(17) -0.1884(9) 0.138(7) Uiso 0.262(8) 1 d PD C 2
H50C H -1.2518 0.0060 -0.2137 0.166 Uiso 0.262(8) 1 calc PR C 2
H50D H -1.2831 0.0489 -0.2031 0.166 Uiso 0.262(8) 1 calc PR C 2
C51 C -1.6904(7) -0.0495(3) -0.1738(6) 0.069(3) Uani 1 1 d . . .
H51 H -1.6918 -0.0651 -0.2214 0.082 Uiso 1 1 calc R . .
C52 C -1.8191(7) -0.0353(2) -0.1737(6) 0.064(2) Uani 1 1 d . . .
H52A H -1.8464 -0.0209 -0.2217 0.077 Uiso 1 1 calc R . .
H52B H -1.8200 -0.0182 -0.1291 0.077 Uiso 1 1 calc R . .
C53 C -1.9083(7) -0.0686(2) -0.1682(6) 0.073(3) Uani 1 1 d . . .
H53A H -1.9911 -0.0588 -0.1661 0.087 Uiso 1 1 calc R . .
H53B H -1.9123 -0.0847 -0.2145 0.087 Uiso 1 1 calc R . .
C54 C -1.8643(8) -0.0909(3) -0.0969(7) 0.083(3) Uani 1 1 d . . .
H54A H -1.8625 -0.0749 -0.0505 0.100 Uiso 1 1 calc R . .
H54B H -1.9206 -0.1121 -0.0929 0.100 Uiso 1 1 calc R . .
C55 C -1.7405(8) -0.1055(2) -0.1002(6) 0.071(3) Uani 1 1 d . . .
H55A H -1.7438 -0.1222 -0.1457 0.086 Uiso 1 1 calc R . .
H55B H -1.7128 -0.1206 -0.0533 0.086 Uiso 1 1 calc R . .
C56 C -1.6475(8) -0.0740(2) -0.1058(7) 0.082(3) Uani 1 1 d . . .
H56A H -1.6369 -0.0589 -0.0579 0.098 Uiso 1 1 calc R . .
H56B H -1.5677 -0.0851 -0.1113 0.098 Uiso 1 1 calc R . .
C57 C -1.6514(8) 0.0201(3) -0.2493(6) 0.081(3) Uani 1 1 d . . .
H57 H -1.7288 0.0278 -0.2314 0.097 Uiso 1 1 calc R . .
C58 C -1.5798(9) 0.0581(3) -0.2600(6) 0.095(4) Uani 1 1 d . . .
H58A H -1.5539 0.0698 -0.2088 0.113 Uiso 1 1 calc R . .
H58B H -1.5057 0.0523 -0.2827 0.113 Uiso 1 1 calc R . .
C59 C -1.6568(9) 0.0844(3) -0.3107(8) 0.095(4) Uani 1 1 d . . .
H59A H -1.6112 0.1080 -0.3151 0.114 Uiso 1 1 calc R . .
H59B H -1.7301 0.0905 -0.2875 0.114 Uiso 1 1 calc R . .
C60 C -1.6959(11) 0.0674(4) -0.3921(8) 0.117(4) Uani 1 1 d . . .
H60A H -1.7470 0.0857 -0.4251 0.140 Uiso 1 1 calc R . .
H60B H -1.6226 0.0623 -0.4160 0.140 Uiso 1 1 calc R . .
C61 C -1.7647(10) 0.0323(3) -0.3889(7) 0.092(3) Uani 1 1 d . . .
H61A H -1.7831 0.0213 -0.4414 0.110 Uiso 1 1 calc R . .
H61B H -1.8429 0.0377 -0.3708 0.110 Uiso 1 1 calc R . .
C62 C -1.6900(9) 0.0042(3) -0.3334(6) 0.086(3) Uani 1 1 d . . .
H62A H -1.6158 -0.0029 -0.3547 0.103 Uiso 1 1 calc R . .
H62B H -1.7390 -0.0188 -0.3306 0.103 Uiso 1 1 calc R . .
C63 C -1.3536(7) -0.0444(3) -0.1658(7) 0.087(3) Uani 1 1 d . . .
H63A H -1.2783 -0.0459 -0.1892 0.104 Uiso 1 1 calc R C .
H63B H -1.3723 -0.0698 -0.1483 0.104 Uiso 1 1 calc R . .
C64 C -1.4532(8) -0.0313(3) -0.2233(6) 0.077(3) Uani 1 1 d . C .
H64A H -1.4848 -0.0526 -0.2571 0.092 Uiso 1 1 calc R . .
H64B H -1.4225 -0.0121 -0.2561 0.092 Uiso 1 1 calc R . .
C65 C 0.3296(7) 0.4821(2) 0.2096(7) 0.073(3) Uani 1 1 d D . .
H65 H 0.3199 0.4997 0.1645 0.088 Uiso 1 1 calc R D 1
C66A C 0.2079(11) 0.4693(5) 0.2164(9) 0.088(4) Uiso 0.809(12) 1 d P E 1
H66A H 0.2110 0.4545 0.2646 0.106 Uiso 0.809(12) 1 calc PR E 1
H66B H 0.1775 0.4527 0.1722 0.106 Uiso 0.809(12) 1 calc PR E 1
C67A C 0.1139(12) 0.5044(4) 0.2179(8) 0.079(4) Uiso 0.809(12) 1 d P E 1
H67A H 0.1114 0.5207 0.1718 0.095 Uiso 0.809(12) 1 calc PR E 1
H67B H 0.0304 0.4959 0.2220 0.095 Uiso 0.809(12) 1 calc PR E 1
C68A C 0.1786(10) 0.5253(3) 0.2967(7) 0.071(3) Uiso 0.809(12) 1 d P E 1
H68A H 0.1266 0.5465 0.3076 0.086 Uiso 0.809(12) 1 calc PR E 1
H68B H 0.1829 0.5074 0.3403 0.086 Uiso 0.809(12) 1 calc PR E 1
C69A C 0.3002(11) 0.5393(4) 0.2936(9) 0.088(4) Uiso 0.809(12) 1 d P E 1
H69A H 0.3330 0.5520 0.3427 0.106 Uiso 0.809(12) 1 calc PR E 1
H69B H 0.2979 0.5576 0.2508 0.106 Uiso 0.809(12) 1 calc PR E 1
C66B C 0.1921(17) 0.4742(17) 0.208(2) 0.088(4) Uiso 0.191(12) 1 d PD E 2
H66C H 0.1809 0.4500 0.2338 0.106 Uiso 0.191(12) 1 calc PR E 2
H66D H 0.1492 0.4730 0.1542 0.106 Uiso 0.191(12) 1 calc PR E 2
C67B C 0.141(5) 0.5068(14) 0.2522(19) 0.079(4) Uiso 0.191(12) 1 d PD E 2
H67C H 0.1654 0.5311 0.2322 0.095 Uiso 0.191(12) 1 calc PR E 2
H67D H 0.0505 0.5056 0.2435 0.095 Uiso 0.191(12) 1 calc PR E 2
C68B C 0.1893(19) 0.5039(13) 0.3400(16) 0.071(3) Uiso 0.191(12) 1 d PD E 2
H68C H 0.1971 0.4775 0.3575 0.086 Uiso 0.191(12) 1 calc PR E 2
H68D H 0.1372 0.5177 0.3712 0.086 Uiso 0.191(12) 1 calc PR E 2
C69B C 0.315(3) 0.5228(14) 0.342(3) 0.088(4) Uiso 0.191(12) 1 d PD E 2
H69C H 0.3644 0.5194 0.3942 0.106 Uiso 0.191(12) 1 calc PR E 2
H69D H 0.3043 0.5500 0.3328 0.106 Uiso 0.191(12) 1 calc PR E 2
C70 C 0.3827(8) 0.5052(3) 0.2800(7) 0.095(4) Uani 1 1 d D E .
H70A H 0.4642 0.5146 0.2730 0.114 Uiso 1 1 calc R F 1
H70B H 0.3934 0.4890 0.3264 0.114 Uiso 1 1 calc R F 1
C71 C 0.3412(8) 0.4168(2) 0.1164(5) 0.057(2) Uani 1 1 d . . .
H71 H 0.2729 0.4078 0.1425 0.069 Uiso 1 1 calc R E .
C72 C 0.2772(10) 0.4357(3) 0.0384(6) 0.089(3) Uani 1 1 d . E .
H72A H 0.2297 0.4578 0.0507 0.107 Uiso 1 1 calc R . .
H72B H 0.3401 0.4445 0.0083 0.107 Uiso 1 1 calc R . .
C73 C 0.1938(9) 0.4083(3) -0.0094(7) 0.079(3) Uani 1 1 d . . .
H73A H 0.1255 0.4025 0.0187 0.095 Uiso 1 1 calc R E .
H73B H 0.1588 0.4208 -0.0584 0.095 Uiso 1 1 calc R . .
C74 C 0.2486(9) 0.3729(3) -0.0283(5) 0.085(3) Uani 1 1 d . E .
H74A H 0.3063 0.3777 -0.0649 0.101 Uiso 1 1 calc R . .
H74B H 0.1841 0.3559 -0.0539 0.101 Uiso 1 1 calc R . .
C75 C 0.3135(9) 0.3549(3) 0.0420(6) 0.076(3) Uani 1 1 d . . .
H75A H 0.3583 0.3329 0.0264 0.092 Uiso 1 1 calc R E .
H75B H 0.2525 0.3455 0.0729 0.092 Uiso 1 1 calc R . .
C76 C 0.4063(9) 0.3809(2) 0.0952(5) 0.072(3) Uani 1 1 d . E .
H76A H 0.4403 0.3672 0.1430 0.086 Uiso 1 1 calc R . .
H76B H 0.4744 0.3877 0.0677 0.086 Uiso 1 1 calc R . .
C77 C 0.7760(9) 0.4705(3) 0.3547(6) 0.094(4) Uani 1 1 d . . .
H77 H 0.7950 0.4489 0.3912 0.113 Uiso 1 1 calc R G 1
C78 C 0.6847(8) 0.4941(3) 0.3962(6) 0.081(3) Uani 1 1 d . I .
H78A H 0.6099 0.4793 0.3985 0.098 Uiso 1 1 calc R H 1
H78B H 0.6612 0.5173 0.3665 0.098 Uiso 1 1 calc R H 1
C79A C 0.7518(15) 0.5053(5) 0.4866(10) 0.074(4) Uiso 0.620(10) 1 d P I 1
H79A H 0.6963 0.5208 0.5123 0.089 Uiso 0.620(10) 1 calc PR I 1
H79B H 0.7712 0.4822 0.5175 0.089 Uiso 0.620(10) 1 calc PR I 1
C80A C 0.8673(16) 0.5267(5) 0.4810(12) 0.092(5) Uiso 0.620(10) 1 d P I 1
H80A H 0.9031 0.5358 0.5332 0.111 Uiso 0.620(10) 1 calc PR I 1
H80B H 0.8471 0.5489 0.4474 0.111 Uiso 0.620(10) 1 calc PR I 1
C81A C 0.9646(16) 0.5021(5) 0.4473(11) 0.090(5) Uiso 0.620(10) 1 d P I 1
H81A H 0.9862 0.4797 0.4799 0.108 Uiso 0.620(10) 1 calc PR I 1
H81B H 1.0395 0.5168 0.4449 0.108 Uiso 0.620(10) 1 calc PR I 1
C82A C 0.9004(12) 0.4903(4) 0.3623(9) 0.058(3) Uiso 0.620(10) 1 d P I 1
H82A H 0.8900 0.5133 0.3301 0.070 Uiso 0.620(10) 1 calc PR I 1
H82B H 0.9570 0.4737 0.3400 0.070 Uiso 0.620(10) 1 calc PR I 1
C79B C 0.731(3) 0.5164(8) 0.4531(18) 0.074(4) Uiso 0.380(10) 1 d P I 2
H79C H 0.7608 0.5008 0.4990 0.089 Uiso 0.380(10) 1 calc PR I 2
H79D H 0.6644 0.5325 0.4666 0.089 Uiso 0.380(10) 1 calc PR I 2
C80B C 0.839(3) 0.5428(9) 0.4356(19) 0.092(5) Uiso 0.380(10) 1 d P I 2
H80C H 0.8066 0.5637 0.4011 0.111 Uiso 0.380(10) 1 calc PR I 2
H80D H 0.8831 0.5535 0.4843 0.111 Uiso 0.380(10) 1 calc PR I 2
C81B C 0.925(3) 0.5186(9) 0.3965(18) 0.090(5) Uiso 0.380(10) 1 d P I 2
H81C H 0.9539 0.4973 0.4307 0.108 Uiso 0.380(10) 1 calc PR I 2
H81D H 0.9962 0.5336 0.3880 0.108 Uiso 0.380(10) 1 calc PR I 2
C82B C 0.859(2) 0.5035(6) 0.3183(14) 0.058(3) Uiso 0.380(10) 1 d P I 2
H82C H 0.9167 0.4927 0.2864 0.070 Uiso 0.380(10) 1 calc PR I 2
H82D H 0.8078 0.5228 0.2882 0.070 Uiso 0.380(10) 1 calc PR I 2
C83 C 0.8313(7) 0.4237(2) 0.2327(5) 0.058(2) Uani 1 1 d . . .
H83 H 0.8878 0.4442 0.2221 0.069 Uiso 1 1 calc R I .
C84 C 0.7943(7) 0.4038(2) 0.1583(4) 0.048(2) Uani 1 1 d . I .
H84A H 0.7505 0.4213 0.1198 0.058 Uiso 1 1 calc R . .
H84B H 0.7379 0.3831 0.1659 0.058 Uiso 1 1 calc R . .
C85 C 0.9070(7) 0.3875(2) 0.1269(5) 0.054(2) Uani 1 1 d . . .
H85A H 0.9610 0.4083 0.1164 0.065 Uiso 1 1 calc R I .
H85B H 0.8797 0.3742 0.0776 0.065 Uiso 1 1 calc R . .
C86 C 0.9790(7) 0.3600(2) 0.1864(5) 0.066(3) Uani 1 1 d . I .
H86A H 0.9277 0.3381 0.1942 0.079 Uiso 1 1 calc R . .
H86B H 1.0528 0.3509 0.1670 0.079 Uiso 1 1 calc R . .
C87 C 1.0151(7) 0.3809(3) 0.2627(5) 0.066(2) Uani 1 1 d . . .
H87A H 1.0576 0.3634 0.3019 0.080 Uiso 1 1 calc R I .
H87B H 1.0724 0.4013 0.2553 0.080 Uiso 1 1 calc R . .
C88 C 0.9062(7) 0.3973(2) 0.2922(5) 0.060(2) Uani 1 1 d . I .
H88A H 0.9343 0.4115 0.3404 0.071 Uiso 1 1 calc R . .
H88B H 0.8532 0.3767 0.3050 0.071 Uiso 1 1 calc R . .
C89 C 0.5421(9) 0.4691(2) 0.1366(6) 0.082(4) Uani 1 1 d . . .
H89A H 0.5695 0.4518 0.0985 0.099 Uiso 1 1 calc R E .
H89B H 0.5019 0.4909 0.1080 0.099 Uiso 1 1 calc R . .
C90 C 0.6568(8) 0.4831(2) 0.1959(6) 0.076(3) Uani 1 1 d . E .
H90A H 0.6359 0.5064 0.2218 0.092 Uiso 1 1 calc R . .
H90B H 0.7254 0.4887 0.1679 0.092 Uiso 1 1 calc R . .
C91 C 0.0932(8) 0.3158(2) 0.7058(6) 0.080(3) Uani 1 1 d D K .
H91 H 0.0508 0.3146 0.6510 0.096 Uiso 1 1 calc R J 1
C92A C -0.0133(11) 0.3135(5) 0.7528(9) 0.088(4) Uiso 0.636(9) 1 d PD K 1
H92A H 0.0164 0.3191 0.8079 0.105 Uiso 0.636(9) 1 calc PR K 1
H92B H -0.0482 0.2879 0.7493 0.105 Uiso 0.636(9) 1 calc PR K 1
C93A C -0.1127(13) 0.3425(3) 0.7191(10) 0.081(4) Uiso 0.636(9) 1 d PD K 1
H93A H -0.1353 0.3389 0.6625 0.097 Uiso 0.636(9) 1 calc PR K 1
H93B H -0.1867 0.3391 0.7433 0.097 Uiso 0.636(9) 1 calc PR K 1
C94A C -0.0591(12) 0.3821(3) 0.7366(9) 0.068(4) Uiso 0.636(9) 1 d PD K 1
H94A H -0.0322 0.3849 0.7929 0.082 Uiso 0.636(9) 1 calc PR K 1
H94B H -0.1224 0.4012 0.7199 0.082 Uiso 0.636(9) 1 calc PR K 1
C95A C 0.0504(12) 0.3882(4) 0.6932(10) 0.098(5) Uiso 0.636(9) 1 d PD K 1
H95A H 0.0894 0.4125 0.7086 0.118 Uiso 0.636(9) 1 calc PR K 1
H95B H 0.0213 0.3888 0.6368 0.118 Uiso 0.636(9) 1 calc PR K 1
C96A C 0.1452(10) 0.3562(2) 0.7122(9) 0.061(3) Uiso 0.636(9) 1 d PD K 1
H96A H 0.2061 0.3584 0.6769 0.073 Uiso 0.636(9) 1 calc PR K 1
H96B H 0.1885 0.3599 0.7656 0.073 Uiso 0.636(9) 1 calc PR K 1
C92B C -0.0204(16) 0.3014(6) 0.7379(15) 0.088(4) Uiso 0.364(9) 1 d PD K 2
H92C H 0.0054 0.2861 0.7849 0.105 Uiso 0.364(9) 1 calc PR K 2
H92D H -0.0699 0.2853 0.6988 0.105 Uiso 0.364(9) 1 calc PR K 2
C93B C -0.098(2) 0.3351(6) 0.7580(18) 0.081(4) Uiso 0.364(9) 1 d PD K 2
H93C H -0.1532 0.3427 0.7104 0.097 Uiso 0.364(9) 1 calc PR K 2
H93D H -0.1493 0.3266 0.7959 0.097 Uiso 0.364(9) 1 calc PR K 2
C94B C -0.026(2) 0.3700(6) 0.7913(15) 0.068(4) Uiso 0.364(9) 1 d PD K 2
H94C H 0.0119 0.3654 0.8457 0.082 Uiso 0.364(9) 1 calc PR K 2
H94D H -0.0807 0.3919 0.7901 0.082 Uiso 0.364(9) 1 calc PR K 2
C95B C 0.075(2) 0.3779(7) 0.7412(17) 0.098(5) Uiso 0.364(9) 1 d PD K 2
H95C H 0.1153 0.4022 0.7548 0.118 Uiso 0.364(9) 1 calc PR K 2
H95D H 0.0408 0.3777 0.6854 0.118 Uiso 0.364(9) 1 calc PR K 2
C96B C 0.1629(15) 0.3445(5) 0.7630(12) 0.061(3) Uiso 0.364(9) 1 d PD K 2
H96C H 0.1670 0.3368 0.8177 0.073 Uiso 0.364(9) 1 calc PR K 2
H96D H 0.2459 0.3497 0.7518 0.073 Uiso 0.364(9) 1 calc PR K 2
C97 C 0.1170(9) 0.2355(3) 0.6718(7) 0.090(3) Uani 1 1 d . O .
H97 H 0.0637 0.2288 0.7107 0.108 Uiso 1 1 calc R . .
C98 C 0.0357(9) 0.2427(3) 0.5991(7) 0.095(4) Uani 1 1 d . . .
H98A H 0.0842 0.2507 0.5591 0.114 Uiso 1 1 calc R O .
H98B H -0.0212 0.2633 0.6066 0.114 Uiso 1 1 calc R . .
C99 C -0.0406(9) 0.2055(3) 0.5706(7) 0.102(4) Uani 1 1 d . O .
H99A H -0.0958 0.1988 0.6076 0.122 Uiso 1 1 calc R . .
H99B H -0.0902 0.2097 0.5191 0.122 Uiso 1 1 calc R . .
C100 C 0.0538(11) 0.1735(3) 0.5661(7) 0.100(4) Uani 1 1 d . . .
H10A H 0.0104 0.1500 0.5486 0.120 Uiso 1 1 calc R O .
H10B H 0.1071 0.1802 0.5279 0.120 Uiso 1 1 calc R . .
C101 C 0.1232(14) 0.1680(3) 0.6370(9) 0.126(5) Uani 1 1 d . O .
H10C H 0.1780 0.1463 0.6336 0.152 Uiso 1 1 calc R . .
H10D H 0.0688 0.1615 0.6747 0.152 Uiso 1 1 calc R . .
C102 C 0.2014(10) 0.2025(3) 0.6677(9) 0.113(4) Uani 1 1 d . . .
H10E H 0.2475 0.1971 0.7197 0.136 Uiso 1 1 calc R O .
H10F H 0.2604 0.2083 0.6325 0.136 Uiso 1 1 calc R . .
C103 C 0.5534(7) 0.3222(2) 0.8211(5) 0.057(2) Uani 1 1 d . O .
H103 H 0.6306 0.3234 0.7987 0.069 Uiso 1 1 calc R . .
C104 C 0.5938(9) 0.3206(3) 0.9082(5) 0.081(3) Uani 1 1 d . . .
H10G H 0.5207 0.3188 0.9338 0.097 Uiso 1 1 calc R O .
H10H H 0.6424 0.2975 0.9209 0.097 Uiso 1 1 calc R . .
C105 C 0.6676(9) 0.3535(3) 0.9401(6) 0.085(3) Uani 1 1 d . O .
H10I H 0.7475 0.3529 0.9219 0.102 Uiso 1 1 calc R . .
H10J H 0.6827 0.3520 0.9973 0.102 Uiso 1 1 calc R . .
C106 C 0.6040(11) 0.3905(3) 0.9155(7) 0.098(3) Uani 1 1 d . . .
H10K H 0.6582 0.4116 0.9345 0.117 Uiso 1 1 calc R O .
H10L H 0.5289 0.3926 0.9390 0.117 Uiso 1 1 calc R . .
C107 C 0.5705(9) 0.3927(3) 0.8251(6) 0.080(3) Uani 1 1 d . O .
H10M H 0.5264 0.4163 0.8097 0.096 Uiso 1 1 calc R . .
H10N H 0.6453 0.3920 0.8010 0.096 Uiso 1 1 calc R . .
C108 C 0.4897(8) 0.3589(2) 0.7991(6) 0.072(3) Uani 1 1 d . . .
H10O H 0.4148 0.3604 0.8229 0.086 Uiso 1 1 calc R O .
H10P H 0.4652 0.3599 0.7422 0.086 Uiso 1 1 calc R . .
C109 C 0.5803(7) 0.2402(3) 0.7914(6) 0.073(3) Uani 1 1 d D N .
H109 H 0.5892 0.2326 0.8469 0.088 Uiso 1 1 calc R L 1
C110 C 0.5373(9) 0.2067(3) 0.7436(6) 0.075(3) Uani 1 1 d . . .
H11A H 0.4551 0.1998 0.7538 0.090 Uiso 1 1 calc R O .
H11B H 0.5300 0.2135 0.6882 0.090 Uiso 1 1 calc R . .
C111 C 0.6181(8) 0.1738(3) 0.7586(7) 0.113(4) Uani 1 1 d D N .
H11C H 0.5819 0.1521 0.7280 0.136 Uiso 1 1 calc R M 1
H11D H 0.6285 0.1671 0.8141 0.136 Uiso 1 1 calc R M 1
C12A C 0.7426(11) 0.1837(3) 0.7355(11) 0.073(4) Uiso 0.69(2) 1 d PD N 1
H12A H 0.7329 0.1922 0.6809 0.087 Uiso 0.69(2) 1 calc PR N 1
H12B H 0.7981 0.1619 0.7422 0.087 Uiso 0.69(2) 1 calc PR N 1
C13A C 0.7918(12) 0.2159(3) 0.7913(10) 0.060(3) Uiso 0.69(2) 1 d PD N 1
H13A H 0.8759 0.2223 0.7841 0.073 Uiso 0.69(2) 1 calc PR N 1
H13B H 0.7936 0.2077 0.8455 0.073 Uiso 0.69(2) 1 calc PR N 1
C14A C 0.7081(8) 0.2507(3) 0.7744(11) 0.070(4) Uiso 0.69(2) 1 d PD N 1
H14C H 0.7414 0.2719 0.8076 0.084 Uiso 0.69(2) 1 calc PR N 1
H14D H 0.7033 0.2583 0.7196 0.084 Uiso 0.69(2) 1 calc PR N 1
C12B C 0.7553(11) 0.1843(8) 0.779(2) 0.073(4) Uiso 0.31(2) 1 d PD N 2
H12C H 0.7957 0.1623 0.8066 0.087 Uiso 0.31(2) 1 calc PR N 2
H12D H 0.7862 0.1860 0.7293 0.087 Uiso 0.31(2) 1 calc PR N 2
C13B C 0.807(2) 0.2190(6) 0.827(2) 0.060(3) Uiso 0.31(2) 1 d PD N 2
H13C H 0.8195 0.2130 0.8827 0.073 Uiso 0.31(2) 1 calc PR N 2
H13D H 0.8865 0.2262 0.8124 0.073 Uiso 0.31(2) 1 calc PR N 2
C14B C 0.7157(10) 0.2520(7) 0.810(2) 0.070(4) Uiso 0.31(2) 1 d PD N 2
H14E H 0.7262 0.2689 0.8550 0.084 Uiso 0.31(2) 1 calc PR N 2
H14F H 0.7365 0.2664 0.7651 0.084 Uiso 0.31(2) 1 calc PR N 2
C15A C 0.2573(14) 0.2560(7) 0.8109(9) 0.049(3) Uiso 0.52(2) 1 d P O 3
H15C H 0.2093 0.2674 0.8479 0.059 Uiso 0.52(2) 1 calc PR O 3
H15D H 0.2388 0.2288 0.8085 0.059 Uiso 0.52(2) 1 calc PR O 3
C16A C 0.3625(17) 0.2600(7) 0.8351(11) 0.061(4) Uiso 0.52(2) 1 d P O 3
H16C H 0.3940 0.2350 0.8530 0.073 Uiso 0.52(2) 1 calc PR O 3
H16D H 0.3671 0.2759 0.8819 0.073 Uiso 0.52(2) 1 calc PR O 3
C15B C 0.2455(15) 0.2748(7) 0.8179(10) 0.049(3) Uiso 0.48(2) 1 d P O 4
H15E H 0.2047 0.2960 0.8399 0.059 Uiso 0.48(2) 1 calc PR O 4
H15F H 0.2095 0.2514 0.8349 0.059 Uiso 0.48(2) 1 calc PR O 4
C16B C 0.3558(19) 0.2753(7) 0.8480(12) 0.061(4) Uiso 0.48(2) 1 d P O 4
H16E H 0.3737 0.2521 0.8785 0.073 Uiso 0.48(2) 1 calc PR O 4
H16F H 0.3684 0.2966 0.8847 0.073 Uiso 0.48(2) 1 calc PR O 4
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'
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
P1 Ni1 S1 90.54(7) . . ?
P1 Ni1 S2 168.75(9) . . ?
S1 Ni1 S2 91.55(7) . . ?
P1 Ni1 P2 88.82(7) . . ?
S1 Ni1 P2 177.63(9) . . ?
S2 Ni1 P2 89.52(7) . . ?
S3 Ni2 S4 91.21(8) . . ?
S3 Ni2 P4 176.95(10) . . ?
S4 Ni2 P4 90.79(9) . . ?
S3 Ni2 P3 89.96(9) . . ?
S4 Ni2 P3 178.71(9) . . ?
P4 Ni2 P3 88.07(9) . . ?
S6 Ni3 S5 91.93(8) . . ?
S6 Ni3 P6 89.38(9) . . ?
S5 Ni3 P6 176.14(8) . . ?
S6 Ni3 P5 178.53(9) . . ?
S5 Ni3 P5 89.51(9) . . ?
P6 Ni3 P5 89.21(9) . . ?
S8 Ni4 P7 177.09(10) . . ?
S8 Ni4 P8 88.88(8) . . ?
P7 Ni4 P8 88.28(9) . . ?
S8 Ni4 S7 91.75(8) . . ?
P7 Ni4 S7 91.14(9) . . ?
P8 Ni4 S7 174.24(10) . . ?
C1 S1 Ni1 104.4(2) . . ?
C2 S2 Ni1 105.4(2) . . ?
C3 S3 Ni2 105.6(3) . . ?
C4 S4 Ni2 105.6(2) . . ?
C7 S5 Ni3 103.7(2) . . ?
C8 S6 Ni3 105.3(3) . . ?
C9 S7 Ni4 105.2(2) . . ?
C10 S8 Ni4 104.5(2) . . ?
C13 P1 C19 103.7(3) . . ?
C13 P1 C37 104.4(4) . . ?
C19 P1 C37 102.7(3) . . ?
C13 P1 Ni1 121.4(2) . . ?
C19 P1 Ni1 114.9(2) . . ?
C37 P1 Ni1 107.8(2) . . ?
C38 P2 C31 103.5(3) . . ?
C38 P2 C25 106.0(3) . . ?
C31 P2 C25 102.7(3) . . ?
C38 P2 Ni1 109.7(2) . . ?
C31 P2 Ni1 120.5(2) . . ?
C25 P2 Ni1 113.2(2) . . ?
C39 P3 C63 106.6(4) . . ?
C39 P3 C45 107.3(4) . . ?
C63 P3 C45 107.3(5) . . ?
C39 P3 Ni2 114.0(3) . . ?
C63 P3 Ni2 108.8(3) . . ?
C45 P3 Ni2 112.5(3) . . ?
C57 P4 C51 105.6(4) . . ?
C57 P4 C64 103.8(5) . . ?
C51 P4 C64 106.5(4) . . ?
C57 P4 Ni2 115.6(3) . . ?
C51 P4 Ni2 116.0(4) . . ?
C64 P4 Ni2 108.3(3) . . ?
C71 P5 C89 106.0(5) . . ?
C71 P5 C65 103.7(4) . . ?
C89 P5 C65 104.9(4) . . ?
C71 P5 Ni3 115.6(2) . . ?
C89 P5 Ni3 107.3(3) . . ?
C65 P5 Ni3 118.3(4) . . ?
C90 P6 C77 106.3(5) . . ?
C90 P6 C83 103.3(4) . . ?
C77 P6 C83 101.5(4) . . ?
C90 P6 Ni3 109.3(3) . . ?
C77 P6 Ni3 114.0(3) . . ?
C83 P6 Ni3 121.0(2) . . ?
C91 P7 C97 105.5(4) . . ?
C91 P7 C15B 97.6(8) . . ?
C97 P7 C15B 110.6(8) . . ?
C91 P7 C15A 115.9(7) . . ?
C97 P7 C15A 94.3(7) . . ?
C91 P7 Ni4 116.0(2) . . ?
C97 P7 Ni4 117.2(3) . . ?
C15B P7 Ni4 108.2(5) . . ?
C15A P7 Ni4 106.2(5) . . ?
C109 P8 C16A 96.4(7) . . ?
C109 P8 C103 108.3(4) . . ?
C16A P8 C103 113.7(8) . . ?
C109 P8 C16B 110.0(8) . . ?
C103 P8 C16B 97.5(8) . . ?
C109 P8 Ni4 119.1(4) . . ?
C16A P8 Ni4 105.4(6) . . ?
C103 P8 Ni4 112.9(3) . . ?
C16B P8 Ni4 106.8(6) . . ?
C5 C1 C2 117.1(6) . . ?
C5 C1 S1 121.8(5) . . ?
C2 C1 S1 121.0(5) . . ?
C6 C2 C1 121.4(6) . . ?
C6 C2 S2 121.7(5) . . ?
C1 C2 S2 116.9(5) . . ?
C4 C3 C5 119.8(7) . . ?
C4 C3 S3 119.3(6) . . ?
C5 C3 S3 120.8(5) . . ?
C6 C4 C3 121.7(7) . . ?
C6 C4 S4 120.3(6) . . ?
C3 C4 S4 117.8(5) . . ?
C3 C5 C1 120.6(6) . . ?
C4 C6 C2 119.4(7) . . ?
C8 C7 C11 118.1(7) . . ?
C8 C7 S5 120.5(5) . . ?
C11 C7 S5 121.3(5) . . ?
C7 C8 C12 120.6(6) . . ?
C7 C8 S6 118.0(6) . . ?
C12 C8 S6 121.2(5) . . ?
C11 C9 C10 118.7(6) . . ?
C11 C9 S7 122.8(5) . . ?
C10 C9 S7 118.4(5) . . ?
C12 C10 C9 119.0(7) . . ?
C12 C10 S8 121.7(6) . . ?
C9 C10 S8 119.2(5) . . ?
C7 C11 C9 122.0(6) . . ?
C10 C12 C8 121.6(7) . . ?
C18 C13 C14 109.1(7) . . ?
C18 C13 P1 113.8(6) . . ?
C14 C13 P1 110.0(5) . . ?
C13 C14 C15 111.5(7) . . ?
C16 C15 C14 112.9(8) . . ?
C15 C16 C17 110.3(7) . . ?
C18 C17 C16 110.2(7) . . ?
C17 C18 C13 112.5(7) . . ?
C24 C19 C20 112.0(6) . . ?
C24 C19 P1 111.5(4) . . ?
C20 C19 P1 114.2(5) . . ?
C19 C20 C21 109.5(6) . . ?
C22 C21 C20 111.0(6) . . ?
C21 C22 C23 110.6(6) . . ?
C22 C23 C24 111.8(6) . . ?
C19 C24 C23 109.8(6) . . ?
C26 C25 C30 106.3(6) . . ?
C26 C25 P2 117.8(5) . . ?
C30 C25 P2 111.0(4) . . ?
C27 C26 C25 113.3(6) . . ?
C26 C27 C28 111.7(7) . . ?
C27 C28 C29 110.3(7) . . ?
C28 C29 C30 109.7(7) . . ?
C29 C30 C25 111.5(6) . . ?
C32 C31 C36 108.3(6) . . ?
C32 C31 P2 114.0(5) . . ?
C36 C31 P2 114.5(5) . . ?
C31 C32 C33 113.1(6) . . ?
C34 C33 C32 111.2(6) . . ?
C35 C34 C33 110.8(6) . . ?
C34 C35 C36 110.8(6) . . ?
C35 C36 C31 110.9(6) . . ?
C38 C37 P1 112.2(5) . . ?
C37 C38 P2 112.5(5) . . ?
C40 C39 C44 109.3(8) . . ?
C40 C39 P3 115.0(6) . . ?
C44 C39 P3 119.2(7) . . ?
C41 C40 C39 117.2(8) . . ?
C40 C41 C42 111.7(9) . . ?
C41 C42 C43 113.5(8) . . ?
C42 C43 C44 107.2(8) . . ?
C39 C44 C43 113.9(8) . . ?
C46A C45 C46B 89.1(18) . . ?
C46A C45 C50B 63(2) . . ?
C46B C45 C50B 127(2) . . ?
C46A C45 C50A 111.1(12) . . ?
C46B C45 C50A 104(2) . . ?
C50B C45 C50A 55(2) . . ?
C46A C45 P3 117.2(9) . . ?
C46B C45 P3 123.2(13) . . ?
C50B C45 P3 109(2) . . ?
C50A C45 P3 110.1(8) . . ?
C47A C48 C49B 71(2) . . ?
C47A C48 C49A 107.6(13) . . ?
C49B C48 C49A 110.2(18) . . ?
C47A C48 C47B 46(2) . . ?
C49B C48 C47B 107(3) . . ?
C49A C48 C47B 68(2) . . ?
C45 C46A C47A 104.0(11) . . ?
C48 C47A C46A 112.3(12) . . ?
C50A C49A C48 107.3(13) . . ?
C49A C50A C45 108.7(13) . . ?
C45 C46B C47B 93(2) . . ?
C48 C47B C46B 142(3) . . ?
C48 C49B C50B 98(3) . . ?
C49B C50B C45 123(3) . . ?
C56 C51 C52 112.1(8) . . ?
C56 C51 P4 109.8(6) . . ?
C52 C51 P4 112.8(6) . . ?
C51 C52 C53 110.8(7) . . ?
C54 C53 C52 109.3(7) . . ?
C55 C54 C53 109.7(9) . . ?
C54 C55 C56 112.6(7) . . ?
C51 C56 C55 110.2(8) . . ?
C62 C57 C58 105.3(9) . . ?
C62 C57 P4 117.1(7) . . ?
C58 C57 P4 116.1(6) . . ?
C59 C58 C57 111.1(8) . . ?
C58 C59 C60 110.9(9) . . ?
C61 C60 C59 111.8(11) . . ?
C60 C61 C62 110.2(9) . . ?
C61 C62 C57 113.2(8) . . ?
C64 C63 P3 110.6(6) . . ?
C63 C64 P4 112.2(7) . . ?
C66A C65 C70 110.6(9) . . ?
C70 C65 C66B 111.4(8) . . ?
C66A C65 P5 114.9(8) . . ?
C70 C65 P5 112.4(6) . . ?
C66B C65 P5 121(2) . . ?
C65 C66A C67A 111.4(11) . . ?
C68A C67A C66A 99.5(9) . . ?
C69A C68A C67A 114.5(10) . . ?
C68A C69A C70 108.1(10) . . ?
C65 C66B C67B 107(3) . . ?
C68B C67B C66B 110.1(5) . . ?
C67B C68B C69B 100(3) . . ?
C68B C69B C70 109.9(5) . . ?
C65 C70 C69B 128.3(10) . . ?
C65 C70 C69A 112.5(9) . . ?
C76 C71 C72 108.0(7) . . ?
C76 C71 P5 113.3(6) . . ?
C72 C71 P5 119.1(6) . . ?
C73 C72 C71 110.8(8) . . ?
C74 C73 C72 116.4(9) . . ?
C73 C74 C75 110.8(9) . . ?
C74 C75 C76 115.1(8) . . ?
C71 C76 C75 110.0(7) . . ?
C82A C77 C78 110.3(8) . . ?
C78 C77 C82B 103.4(10) . . ?
C82A C77 P6 124.9(8) . . ?
C78 C77 P6 112.9(7) . . ?
C82B C77 P6 102.4(10) . . ?
C79B C78 C77 118.1(15) . . ?
C77 C78 C79A 109.6(9) . . ?
C80A C79A C78 108.3(12) . . ?
C79A C80A C81A 112.5(15) . . ?
C80A C81A C82A 105.2(13) . . ?
C77 C82A C81A 117.6(11) . . ?
C78 C79B C80B 115(2) . . ?
C81B C80B C79B 107(2) . . ?
C80B C81B C82B 111(2) . . ?
C81B C82B C77 96.8(17) . . ?
C84 C83 C88 110.2(6) . . ?
C84 C83 P6 112.1(6) . . ?
C88 C83 P6 114.5(5) . . ?
C83 C84 C85 111.1(7) . . ?
C84 C85 C86 110.8(6) . . ?
C87 C86 C85 108.2(7) . . ?
C88 C87 C86 112.1(7) . . ?
C87 C88 C83 112.4(7) . . ?
C90 C89 P5 110.5(6) . . ?
C89 C90 P6 109.0(6) . . ?
C92A C91 C96A 108.6(9) . . ?
C96A C91 C92B 126.8(10) . . ?
C92A C91 C96B 92.2(11) . . ?
C92B C91 C96B 109.8(5) . . ?
C92A C91 P7 120.5(7) . . ?
C96A C91 P7 116.4(6) . . ?
C92B C91 P7 108.8(10) . . ?
C96B C91 P7 101.4(9) . . ?
C91 C92A C93A 108.7(11) . . ?
C94A C93A C92A 107.6(11) . . ?
C93A C94A C95A 109.9(12) . . ?
C94A C95A C96A 110.6(11) . . ?
C91 C96A C95A 115.8(10) . . ?
C91 C92B C93B 109.7(16) . . ?
C94B C93B C92B 115.8(18) . . ?
C93B C94B C95B 108(2) . . ?
C94B C95B C96B 101.9(17) . . ?
C95B C96B C91 96.6(15) . . ?
C98 C97 C102 113.4(10) . . ?
C98 C97 P7 113.1(7) . . ?
C102 C97 P7 110.4(7) . . ?
C97 C98 C99 110.3(9) . . ?
C100 C99 C98 107.0(8) . . ?
C101 C100 C99 110.3(11) . . ?
C100 C101 C102 113.8(11) . . ?
C97 C102 C101 108.4(9) . . ?
C108 C103 C104 110.0(8) . . ?
C108 C103 P8 115.4(6) . . ?
C104 C103 P8 115.2(6) . . ?
C105 C104 C103 113.7(8) . . ?
C104 C105 C106 111.9(8) . . ?
C105 C106 C107 110.8(9) . . ?
C108 C107 C106 107.1(9) . . ?
C103 C108 C107 112.2(7) . . ?
C110 C109 C14A 108.0(9) . . ?
C110 C109 C14B 123.2(15) . . ?
C110 C109 P8 113.4(6) . . ?
C14A C109 P8 112.7(6) . . ?
C14B C109 P8 114.2(10) . . ?
C111 C110 C109 113.9(8) . . ?
C110 C111 C12A 108.5(10) . . ?
C110 C111 C12B 113.4(13) . . ?
C111 C12A C13A 104.2(10) . . ?
C12A C13A C14A 109.3(10) . . ?
C109 C14A C13A 108.2(9) . . ?
C13B C12B C111 126(2) . . ?
C14B C13B C12B 109(2) . . ?
C109 C14B C13B 114.9(18) . . ?
C16A C15A P7 114.5(14) . . ?
C15A C16A P8 123.7(16) . . ?
C16B C15B P7 118.9(15) . . ?
C15B C16B P8 116.5(16) . . ?
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 P1 2.177(2) . ?
Ni1 S1 2.1785(18) . ?
Ni1 S2 2.179(2) . ?
Ni1 P2 2.1817(18) . ?
Ni2 S3 2.162(3) . ?
Ni2 S4 2.167(2) . ?
Ni2 P4 2.173(3) . ?
Ni2 P3 2.181(2) . ?
Ni3 S6 2.160(3) . ?
Ni3 S5 2.171(2) . ?
Ni3 P6 2.183(2) . ?
Ni3 P5 2.189(3) . ?
Ni4 S8 2.168(2) . ?
Ni4 P7 2.171(2) . ?
Ni4 P8 2.175(2) . ?
Ni4 S7 2.176(2) . ?
S1 C1 1.760(7) . ?
S2 C2 1.785(6) . ?
S3 C3 1.795(8) . ?
S4 C4 1.816(8) . ?
S5 C7 1.759(7) . ?
S6 C8 1.759(7) . ?
S7 C9 1.748(6) . ?
S8 C10 1.764(8) . ?
P1 C13 1.817(9) . ?
P1 C19 1.839(6) . ?
P1 C37 1.868(7) . ?
P2 C38 1.821(7) . ?
P2 C31 1.840(6) . ?
P2 C25 1.846(7) . ?
P3 C39 1.799(9) . ?
P3 C63 1.865(10) . ?
P3 C45 1.882(10) . ?
P4 C57 1.759(11) . ?
P4 C51 1.852(9) . ?
P4 C64 1.858(8) . ?
P5 C71 1.799(9) . ?
P5 C89 1.818(8) . ?
P5 C65 1.835(8) . ?
P6 C90 1.816(9) . ?
P6 C77 1.830(10) . ?
P6 C83 1.853(7) . ?
P7 C91 1.843(9) . ?
P7 C97 1.855(10) . ?
P7 C15B 1.870(17) . ?
P7 C15A 1.925(16) . ?
P8 C109 1.833(8) . ?
P8 C16A 1.849(18) . ?
P8 C103 1.861(9) . ?
P8 C16B 1.94(2) . ?
C1 C5 1.403(8) . ?
C1 C2 1.407(9) . ?
C2 C6 1.364(9) . ?
C3 C4 1.366(9) . ?
C3 C5 1.368(9) . ?
C4 C6 1.352(9) . ?
C7 C8 1.393(9) . ?
C7 C11 1.397(9) . ?
C8 C12 1.399(10) . ?
C9 C11 1.402(9) . ?
C9 C10 1.424(9) . ?
C10 C12 1.373(9) . ?
C13 C18 1.549(10) . ?
C13 C14 1.559(10) . ?
C14 C15 1.564(11) . ?
C15 C16 1.440(11) . ?
C16 C17 1.544(11) . ?
C17 C18 1.496(11) . ?
C19 C24 1.518(10) . ?
C19 C20 1.530(9) . ?
C20 C21 1.546(9) . ?
C21 C22 1.504(11) . ?
C22 C23 1.518(10) . ?
C23 C24 1.564(8) . ?
C25 C26 1.524(9) . ?
C25 C30 1.566(9) . ?
C26 C27 1.488(10) . ?
C27 C28 1.504(11) . ?
C28 C29 1.532(11) . ?
C29 C30 1.546(10) . ?
C31 C32 1.495(10) . ?
C31 C36 1.553(10) . ?
C32 C33 1.535(10) . ?
C33 C34 1.535(11) . ?
C34 C35 1.524(12) . ?
C35 C36 1.537(10) . ?
C37 C38 1.489(9) . ?
C39 C40 1.498(12) . ?
C39 C44 1.503(10) . ?
C40 C41 1.436(13) . ?
C41 C42 1.489(12) . ?
C42 C43 1.528(13) . ?
C43 C44 1.534(13) . ?
C45 C46A 1.541(5) . ?
C45 C46B 1.546(5) . ?
C45 C50B 1.551(5) . ?
C45 C50A 1.552(5) . ?
C48 C47A 1.538(5) . ?
C48 C49B 1.548(5) . ?
C48 C49A 1.548(5) . ?
C48 C47B 1.551(5) . ?
C46A C47A 1.550(5) . ?
C49A C50A 1.548(5) . ?
C46B C47B 1.551(5) . ?
C49B C50B 1.550(5) . ?
C51 C56 1.493(13) . ?
C51 C52 1.518(10) . ?
C52 C53 1.559(11) . ?
C53 C54 1.497(13) . ?
C54 C55 1.481(11) . ?
C55 C56 1.539(11) . ?
C57 C62 1.572(12) . ?
C57 C58 1.597(13) . ?
C58 C59 1.470(13) . ?
C59 C60 1.547(15) . ?
C60 C61 1.470(15) . ?
C61 C62 1.545(13) . ?
C63 C64 1.449(13) . ?
C65 C66A 1.452(14) . ?
C65 C70 1.523(12) . ?
C65 C66B 1.551(5) . ?
C66A C67A 1.636(17) . ?
C67A C68A 1.630(16) . ?
C68A C69A 1.450(15) . ?
C69A C70 1.563(14) . ?
C66B C67B 1.552(5) . ?
C67B C68B 1.549(5) . ?
C68B C69B 1.549(5) . ?
C69B C70 1.552(5) . ?
C71 C76 1.545(10) . ?
C71 C72 1.587(12) . ?
C72 C73 1.507(13) . ?
C73 C74 1.463(12) . ?
C74 C75 1.472(12) . ?
C75 C76 1.578(13) . ?
C77 C82A 1.541(15) . ?
C77 C78 1.583(12) . ?
C77 C82B 1.68(2) . ?
C78 C79B 1.31(3) . ?
C78 C79A 1.685(19) . ?
C79A C80A 1.51(2) . ?
C80A C81A 1.58(2) . ?
C81A C82A 1.60(2) . ?
C79B C80B 1.60(4) . ?
C80B C81B 1.52(4) . ?
C81B C82B 1.54(3) . ?
C83 C84 1.483(10) . ?
C83 C88 1.545(11) . ?
C84 C85 1.556(9) . ?
C85 C86 1.558(11) . ?
C86 C87 1.527(11) . ?
C87 C88 1.506(10) . ?
C89 C90 1.591(13) . ?
C91 C92A 1.547(5) . ?
C91 C96A 1.548(5) . ?
C91 C92B 1.550(5) . ?
C91 C96B 1.551(5) . ?
C92A C93A 1.559(5) . ?
C93A C94A 1.545(5) . ?
C94A C95A 1.548(5) . ?
C95A C96A 1.553(5) . ?
C92B C93B 1.552(5) . ?
C93B C94B 1.546(5) . ?
C94B C95B 1.547(5) . ?
C95B C96B 1.551(5) . ?
C97 C98 1.461(14) . ?
C97 C102 1.516(13) . ?
C98 C99 1.613(13) . ?
C99 C100 1.560(14) . ?
C100 C101 1.368(15) . ?
C101 C102 1.553(15) . ?
C103 C108 1.510(11) . ?
C103 C104 1.519(11) . ?
C104 C105 1.491(12) . ?
C105 C106 1.524(13) . ?
C106 C107 1.568(14) . ?
C107 C108 1.528(12) . ?
C109 C110 1.494(12) . ?
C109 C14A 1.542(5) . ?
C109 C14B 1.547(5) . ?
C110 C111 1.475(12) . ?
C111 C12A 1.543(5) . ?
C111 C12B 1.556(5) . ?
C12A C13A 1.548(5) . ?
C13A C14A 1.553(5) . ?
C12B C13B 1.550(5) . ?
C13B C14B 1.550(5) . ?
C15A C16A 1.19(2) . ?
C15B C16B 1.26(2) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.207 0.133 -0.004 282.5 79.9
2 -0.003 0.382 0.514 284.6 81.3
3 0.001 0.618 0.014 285.2 81.1
4 -0.004 0.867 0.496 282.4 80.0
5 0.905 0.463 0.643 7.3 0.3
6 0.905 0.537 0.143 6.6 0.4
