#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001377.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_7001377
loop_
_publ_author_name
'Ariyananda, Piyal W. G.'
'Kieber-Emmons, Matthew T.'
'Yap, Glenn P. A.'
'Riordan, Charles G.'
_publ_section_title
;
 Synthetic analogs for evaluating the influence of N--H⋯S
 hydrogen bonds on the formation of thioester in acetyl coenzyme a
 synthase
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4359
_journal_page_last               4369
_journal_paper_doi               10.1039/b901192g
_journal_year                    2009
_chemical_formula_sum            'C38 H41 N Ni O P2 S'
_chemical_formula_weight         680.43
_chemical_name_common            'manuscript number B901192G'
_chemical_name_systematic
;
manuscript number B901192G
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.739(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4485(11)
_cell_length_b                   15.0012(18)
_cell_length_c                   24.172(3)
_cell_measurement_reflns_used    878
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      2.18
_cell_volume                     3394.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       ω
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.8214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+1.2967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                5291
_reflns_number_total             8172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901192g.txt
_cod_data_source_block           char169
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.15343(4) 0.60826(3) 0.184655(16) 0.02708(12) Uani 1 1 d D . .
P1 P 0.20011(8) 0.46974(5) 0.17479(3) 0.02539(18) Uani 1 1 d . A .
P2 P 0.04580(8) 0.56926(5) 0.25622(3) 0.02461(18) Uani 1 1 d . A .
O1 O -0.1057(3) 0.87710(15) 0.00063(10) 0.0431(6) Uani 1 1 d . A .
N1 N -0.0221(4) 0.8093(2) 0.08263(15) 0.0336(9) Uani 0.7954(18) 1 d PD A 1
H1A H -0.0479 0.7712 0.1071 0.040 Uiso 0.7954(18) 1 calc PR A 1
S1 S 0.11221(12) 0.74755(7) 0.19439(4) 0.0284(2) Uani 0.7954(18) 1 d PD A 1
C1 C 0.2398(5) 0.6654(3) 0.11770(16) 0.0284(2) Uani 0.7954(18) 1 d PD A 1
H1B H 0.2543 0.6190 0.0904 0.043 Uiso 0.7954(18) 1 calc PR A 1
H1C H 0.3317 0.6933 0.1314 0.043 Uiso 0.7954(18) 1 calc PR A 1
H1D H 0.1740 0.7106 0.0999 0.043 Uiso 0.7954(18) 1 calc PR A 1
C2 C 0.3291(3) 0.85297(18) 0.16309(10) 0.0341(9) Uani 0.7954(18) 1 d PG A 1
H2A H 0.3840 0.8322 0.1964 0.041 Uiso 0.7954(18) 1 calc PR A 1
C3 C 0.3850(3) 0.91718(19) 0.13068(15) 0.0367(9) Uani 0.7954(18) 1 d PG A 1
H3A H 0.4781 0.9403 0.1419 0.044 Uiso 0.7954(18) 1 calc PR A 1
C4 C 0.3047(4) 0.94760(18) 0.08192(14) 0.0390(12) Uani 0.7954(18) 1 d PG A 1
H4A H 0.3429 0.9915 0.0598 0.047 Uiso 0.7954(18) 1 calc PR A 1
C5 C 0.1685(4) 0.9138(2) 0.06557(10) 0.0346(9) Uani 0.7954(18) 1 d PG A 1
H5A H 0.1136 0.9346 0.0322 0.042 Uiso 0.7954(18) 1 calc PR A 1
C6 C 0.1126(2) 0.84960(19) 0.09799(11) 0.0287(9) Uani 0.7954(18) 1 d PGD A 1
C7 C 0.1929(3) 0.81918(15) 0.14675(10) 0.0278(8) Uani 0.7954(18) 1 d PGD A 1
N1' N 0.0055(13) 0.7859(11) 0.0630(6) 0.0336(9) Uani 0.2046(18) 1 d PD A 2
H1'A H 0.0036 0.7283 0.0700 0.040 Uiso 0.2046(18) 1 calc PR A 2
S1' S 0.2546(5) 0.6279(3) 0.11775(16) 0.0284(2) Uani 0.2046(18) 1 d PD A 2
C1' C 0.089(2) 0.7362(10) 0.2137(8) 0.0284(2) Uani 0.2046(18) 1 d PD A 2
H1'B H 0.1695 0.7780 0.2154 0.043 Uiso 0.2046(18) 1 calc PR A 2
H1'C H 0.0609 0.7296 0.2510 0.043 Uiso 0.2046(18) 1 calc PR A 2
H1'D H 0.0086 0.7591 0.1879 0.043 Uiso 0.2046(18) 1 calc PR A 2
C2' C 0.3700(10) 0.8253(7) 0.1335(5) 0.0341(9) Uani 0.2046(18) 1 d PG A 2
H2'A H 0.4455 0.7935 0.1548 0.041 Uiso 0.2046(18) 1 calc PR A 2
C3' C 0.3849(13) 0.9158(7) 0.1233(7) 0.0367(9) Uani 0.2046(18) 1 d PG A 2
H3'A H 0.4706 0.9458 0.1375 0.044 Uiso 0.2046(18) 1 calc PR A 2
C4' C 0.2743(18) 0.9624(6) 0.0923(7) 0.0390(12) Uani 0.2046(18) 1 d PG A 2
H4'A H 0.2844 1.0242 0.0853 0.047 Uiso 0.2046(18) 1 calc PR A 2
C5' C 0.1488(15) 0.9185(8) 0.0714(6) 0.0346(9) Uani 0.2046(18) 1 d PG A 2
H5'A H 0.0732 0.9503 0.0502 0.042 Uiso 0.2046(18) 1 calc PR A 2
C6' C 0.1339(10) 0.8280(8) 0.0817(5) 0.0287(9) Uani 0.2046(18) 1 d PGD A 2
C7' C 0.2445(11) 0.7814(5) 0.1127(5) 0.0278(8) Uani 0.2046(18) 1 d PGD A 2
C8 C -0.1189(4) 0.8203(2) 0.03535(13) 0.0339(7) Uani 1 1 d D . .
C9 C -0.2539(4) 0.7640(2) 0.03410(15) 0.0390(8) Uani 1 1 d . A .
C10 C -0.2190(4) 0.6646(2) 0.04113(16) 0.0428(9) Uani 1 1 d . . .
H10A H -0.1630 0.6456 0.0119 0.064 Uiso 1 1 calc R A .
H10B H -0.3079 0.6303 0.0381 0.064 Uiso 1 1 calc R . .
H10C H -0.1636 0.6544 0.0779 0.064 Uiso 1 1 calc R . .
C11 C -0.3460(4) 0.7787(3) -0.02186(17) 0.0574(11) Uani 1 1 d . . .
H11A H -0.2939 0.7590 -0.0521 0.086 Uiso 1 1 calc R A .
H11B H -0.3688 0.8423 -0.0265 0.086 Uiso 1 1 calc R . .
H11C H -0.4347 0.7444 -0.0230 0.086 Uiso 1 1 calc R . .
C12 C -0.3348(4) 0.7954(3) 0.08114(17) 0.0544(10) Uani 1 1 d . . .
H12A H -0.3549 0.8593 0.0769 0.082 Uiso 1 1 calc R A .
H12B H -0.2766 0.7845 0.1172 0.082 Uiso 1 1 calc R . .
H12C H -0.4249 0.7625 0.0795 0.082 Uiso 1 1 calc R . .
C13 C 0.2499(3) 0.6535(2) 0.33216(13) 0.0296(7) Uani 1 1 d . A .
H13A H 0.2617 0.6918 0.3019 0.035 Uiso 1 1 calc R . .
C14 C 0.3332(3) 0.6660(2) 0.38332(13) 0.0354(8) Uani 1 1 d . . .
H14A H 0.4026 0.7122 0.3877 0.042 Uiso 1 1 calc R . .
C15 C 0.3152(4) 0.6115(2) 0.42783(14) 0.0367(8) Uani 1 1 d . . .
H15A H 0.3715 0.6205 0.4630 0.044 Uiso 1 1 calc R . .
C16 C 0.2160(4) 0.5442(2) 0.42133(14) 0.0426(9) Uani 1 1 d . . .
H16A H 0.2036 0.5068 0.4520 0.051 Uiso 1 1 calc R . .
C17 C 0.1341(4) 0.5310(2) 0.37025(14) 0.0395(8) Uani 1 1 d . A .
H17A H 0.0662 0.4839 0.3661 0.047 Uiso 1 1 calc R . .
C18 C 0.1495(3) 0.58549(19) 0.32470(12) 0.0264(7) Uani 1 1 d . . .
C19 C 0.4164(3) 0.4147(3) 0.11211(15) 0.0342(12) Uani 0.744(9) 1 d PG A 1
H19A H 0.3429 0.4117 0.0812 0.041 Uiso 0.744(9) 1 calc PR A 1
C20 C 0.5573(4) 0.3982(4) 0.10464(17) 0.0448(15) Uani 0.744(9) 1 d PG A 1
H20A H 0.5802 0.3839 0.0686 0.054 Uiso 0.744(9) 1 calc PR A 1
C21 C 0.6647(3) 0.4026(3) 0.1499(2) 0.0467(13) Uani 0.744(9) 1 d PG A 1
H21A H 0.7610 0.3913 0.1448 0.056 Uiso 0.744(9) 1 calc PR A 1
C22 C 0.6312(4) 0.4235(4) 0.20264(16) 0.0449(15) Uani 0.744(9) 1 d PG A 1
H22A H 0.7046 0.4264 0.2336 0.054 Uiso 0.744(9) 1 calc PR A 1
C23 C 0.4902(5) 0.4400(4) 0.21011(13) 0.0345(12) Uani 0.744(9) 1 d PG A 1
H23A H 0.4673 0.4542 0.2461 0.041 Uiso 0.744(9) 1 calc PR A 1
C24 C 0.3828(4) 0.4356(2) 0.16485(17) 0.0272(9) Uani 0.744(9) 1 d PG A 1
C19' C 0.4087(11) 0.4588(10) 0.1063(5) 0.0342(12) Uani 0.256(9) 1 d PG A 2
H19B H 0.3391 0.4807 0.0775 0.041 Uiso 0.256(9) 1 calc PR A 2
C20' C 0.5462(13) 0.4402(10) 0.0952(5) 0.0448(15) Uani 0.256(9) 1 d PG A 2
H20B H 0.5706 0.4495 0.0588 0.054 Uiso 0.256(9) 1 calc PR A 2
C21' C 0.6480(11) 0.4081(9) 0.1374(7) 0.0467(13) Uani 0.256(9) 1 d PG A 2
H21B H 0.7420 0.3954 0.1297 0.056 Uiso 0.256(9) 1 calc PR A 2
C22' C 0.6123(16) 0.3945(9) 0.1907(7) 0.0449(15) Uani 0.256(9) 1 d PG A 2
H22B H 0.6819 0.3726 0.2195 0.054 Uiso 0.256(9) 1 calc PR A 2
C23' C 0.4748(18) 0.4131(9) 0.2018(5) 0.0345(12) Uani 0.256(9) 1 d PG A 2
H23B H 0.4504 0.4038 0.2382 0.041 Uiso 0.256(9) 1 calc PR A 2
C24' C 0.3730(13) 0.4452(9) 0.1596(6) 0.0272(9) Uani 0.256(9) 1 d PG A 2
C25 C -0.2116(9) 0.6475(6) 0.2171(4) 0.0354(19) Uani 0.582(12) 1 d PG A 1
H25A H -0.1718 0.6524 0.1832 0.043 Uiso 0.582(12) 1 calc PR A 1
C26 C -0.3503(9) 0.6765(6) 0.2197(4) 0.045(2) Uani 0.582(12) 1 d PG A 1
H26A H -0.4053 0.7011 0.1875 0.054 Uiso 0.582(12) 1 calc PR A 1
C27 C -0.4085(11) 0.6693(7) 0.2694(5) 0.047(3) Uani 0.582(12) 1 d PG A 1
H27A H -0.5033 0.6891 0.2711 0.057 Uiso 0.582(12) 1 calc PR A 1
C28 C -0.3280(17) 0.6332(9) 0.3164(4) 0.043(2) Uani 0.582(12) 1 d PG A 1
H28A H -0.3678 0.6284 0.3503 0.051 Uiso 0.582(12) 1 calc PR A 1
C29 C -0.1893(17) 0.6043(9) 0.3138(4) 0.0336(19) Uani 0.582(12) 1 d PG A 1
H29A H -0.1343 0.5796 0.3460 0.040 Uiso 0.582(12) 1 calc PR A 1
C30 C -0.1311(11) 0.6115(7) 0.2642(5) 0.0273(11) Uani 0.582(12) 1 d PG A 1
C25' C -0.2246(13) 0.6170(8) 0.2061(6) 0.0354(19) Uani 0.418(12) 1 d PG A 2
H25B H -0.1851 0.6066 0.1726 0.043 Uiso 0.418(12) 1 calc PR A 2
C26' C -0.3668(13) 0.6422(8) 0.2039(5) 0.045(2) Uani 0.418(12) 1 d PG A 2
H26B H -0.4245 0.6490 0.1688 0.054 Uiso 0.418(12) 1 calc PR A 2
C27' C -0.4246(16) 0.6574(11) 0.2529(7) 0.047(3) Uani 0.418(12) 1 d PG A 2
H27B H -0.5218 0.6746 0.2514 0.057 Uiso 0.418(12) 1 calc PR A 2
C28' C -0.340(2) 0.6475(14) 0.3043(5) 0.043(2) Uani 0.418(12) 1 d PG A 2
H28B H -0.3796 0.6579 0.3378 0.051 Uiso 0.418(12) 1 calc PR A 2
C29' C -0.198(2) 0.6223(14) 0.3065(6) 0.0336(19) Uani 0.418(12) 1 d PG A 2
H29B H -0.1401 0.6155 0.3416 0.040 Uiso 0.418(12) 1 calc PR A 2
C30' C -0.1401(16) 0.6070(10) 0.2574(8) 0.0273(11) Uani 0.418(12) 1 d PG A 2
C31 C -0.0046(3) 0.4622(2) 0.08011(13) 0.0304(7) Uani 1 1 d . A .
H31A H 0.0006 0.5255 0.0806 0.037 Uiso 1 1 calc R . .
C32 C -0.0999(3) 0.4197(2) 0.03972(13) 0.0352(8) Uani 1 1 d . . .
H32A H -0.1592 0.4539 0.0128 0.042 Uiso 1 1 calc R . .
C33 C -0.1083(3) 0.3276(2) 0.03887(13) 0.0356(8) Uani 1 1 d . . .
H33A H -0.1734 0.2983 0.0114 0.043 Uiso 1 1 calc R . .
C34 C -0.0211(3) 0.2781(2) 0.07829(14) 0.0349(8) Uani 1 1 d . . .
H34A H -0.0269 0.2149 0.0780 0.042 Uiso 1 1 calc R . .
C35 C 0.0736(3) 0.3207(2) 0.11781(14) 0.0327(7) Uani 1 1 d . A .
H35A H 0.1337 0.2863 0.1444 0.039 Uiso 1 1 calc R . .
C36 C 0.0830(3) 0.41325(19) 0.11964(12) 0.0255(6) Uani 1 1 d . . .
C37 C 0.1640(3) 0.40947(19) 0.23771(13) 0.0291(7) Uani 1 1 d . . .
H37A H 0.1545 0.3447 0.2302 0.035 Uiso 1 1 calc R A .
H37B H 0.2422 0.4190 0.2687 0.035 Uiso 1 1 calc R . .
C38 C 0.0238(3) 0.44781(19) 0.25239(13) 0.0289(7) Uani 1 1 d . A .
H38A H 0.0034 0.4240 0.2887 0.035 Uiso 1 1 calc R . .
H38B H -0.0563 0.4318 0.2234 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'
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'
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
S1' Ni1 C1 16.10(12) . . ?
S1' Ni1 P1 85.70(12) . . ?
C1 Ni1 P1 101.75(12) . . ?
S1' Ni1 S1 93.38(12) . . ?
C1 Ni1 S1 77.36(12) . . ?
P1 Ni1 S1 178.57(4) . . ?
S1' Ni1 C1' 108.5(5) . . ?
C1 Ni1 C1' 92.5(5) . . ?
P1 Ni1 C1' 165.7(5) . . ?
S1 Ni1 C1' 15.1(5) . . ?
S1' Ni1 P2 173.00(12) . . ?
C1 Ni1 P2 170.70(12) . . ?
P1 Ni1 P2 87.34(3) . . ?
S1 Ni1 P2 93.60(4) . . ?
C1' Ni1 P2 78.5(5) . . ?
C24' P1 C36 103.9(4) . . ?
C24' P1 C37 110.5(5) . . ?
C36 P1 C37 102.36(14) . . ?
C24' P1 C24 5.9(6) . . ?
C36 P1 C24 105.18(15) . . ?
C37 P1 C24 104.59(17) . . ?
C24' P1 Ni1 115.9(4) . . ?
C36 P1 Ni1 114.72(10) . . ?
C37 P1 Ni1 108.68(10) . . ?
C24 P1 Ni1 119.54(12) . . ?
C30 P2 C18 104.3(4) . . ?
C30 P2 C38 104.5(4) . . ?
C18 P2 C38 102.82(14) . . ?
C30 P2 C30' 5.7(8) . . ?
C18 P2 C30' 109.9(6) . . ?
C38 P2 C30' 101.8(5) . . ?
C30 P2 Ni1 121.2(4) . . ?
C18 P2 Ni1 115.44(10) . . ?
C38 P2 Ni1 106.59(10) . . ?
C30' P2 Ni1 118.1(6) . . ?
C8 N1 C6 129.9(3) . . ?
C7 S1 Ni1 114.14(10) . . ?
C3 C2 C7 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 N1 123.1(2) . . ?
C7 C6 N1 116.8(2) . . ?
C6 C7 C2 120.0 . . ?
C6 C7 S1 120.28(16) . . ?
C2 C7 S1 119.15(16) . . ?
C8 N1' C6' 129.8(13) . . ?
C3' C2' C7' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
N1' C6' C5' 119.5(10) . . ?
N1' C6' C7' 120.5(10) . . ?
C5' C6' C7' 120.0 . . ?
C6' C7' C2' 120.0 . . ?
O1 C8 N1' 116.1(7) . . ?
O1 C8 N1 122.7(3) . . ?
N1' C8 N1 28.2(6) . . ?
O1 C8 C9 122.6(3) . . ?
N1' C8 C9 117.3(7) . . ?
N1 C8 C9 114.2(3) . . ?
C11 C9 C8 108.2(3) . . ?
C11 C9 C12 109.4(3) . . ?
C8 C9 C12 108.4(3) . . ?
C11 C9 C10 109.2(3) . . ?
C8 C9 C10 111.7(3) . . ?
C12 C9 C10 109.8(3) . . ?
C14 C13 C18 120.8(3) . . ?
C15 C14 C13 120.0(3) . . ?
C16 C15 C14 120.1(3) . . ?
C15 C16 C17 120.0(3) . . ?
C16 C17 C18 121.1(3) . . ?
C13 C18 C17 118.0(3) . . ?
C13 C18 P2 119.4(2) . . ?
C17 C18 P2 122.6(2) . . ?
C20 C19 C24 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 P1 118.7(2) . . ?
C19 C24 P1 120.9(2) . . ?
C20' C19' C24' 120.0 . . ?
C21' C20' C19' 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C24' C23' C22' 120.0 . . ?
C23' C24' C19' 120.0 . . ?
C23' C24' P1 119.3(9) . . ?
C19' C24' P1 120.7(9) . . ?
C26 C25 C30 120.0 . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 P2 122.7(8) . . ?
C25 C30 P2 117.2(7) . . ?
C26' C25' C30' 120.0 . . ?
C27' C26' C25' 120.0 . . ?
C26' C27' C28' 120.0 . . ?
C29' C28' C27' 120.0 . . ?
C30' C29' C28' 120.0 . . ?
C29' C30' C25' 120.0 . . ?
C29' C30' P2 123.2(11) . . ?
C25' C30' P2 116.8(11) . . ?
C36 C31 C32 120.7(3) . . ?
C33 C32 C31 119.9(3) . . ?
C32 C33 C34 119.8(3) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 C36 121.2(3) . . ?
C31 C36 C35 118.5(3) . . ?
C31 C36 P1 120.3(2) . . ?
C35 C36 P1 121.1(2) . . ?
C38 C37 P1 105.7(2) . . ?
C37 C38 P2 106.8(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 S1' 2.008(4) . ?
Ni1 C1 2.092(4) . ?
Ni1 P1 2.1442(9) . ?
Ni1 S1 2.1443(11) . ?
Ni1 C1' 2.158(14) . ?
Ni1 P2 2.2007(9) . ?
P1 C24' 1.761(11) . ?
P1 C36 1.823(3) . ?
P1 C37 1.840(3) . ?
P1 C24 1.847(3) . ?
P2 C30 1.821(10) . ?
P2 C18 1.823(3) . ?
P2 C38 1.835(3) . ?
P2 C30' 1.850(15) . ?
O1 C8 1.214(4) . ?
N1 C8 1.375(4) . ?
N1 C6 1.413(4) . ?
S1 C7 1.816(2) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
N1' C8 1.373(13) . ?
N1' C6' 1.388(14) . ?
C2' C3' 1.3900 . ?
C2' C7' 1.3900 . ?
C3' C4' 1.3900 . ?
C4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C6' C7' 1.3900 . ?
C8 C9 1.527(5) . ?
C9 C11 1.523(5) . ?
C9 C12 1.528(5) . ?
C9 C10 1.531(5) . ?
C13 C14 1.386(4) . ?
C13 C18 1.388(4) . ?
C14 C15 1.381(5) . ?
C15 C16 1.371(5) . ?
C16 C17 1.380(5) . ?
C17 C18 1.395(4) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C19' C20' 1.3900 . ?
C19' C24' 1.3900 . ?
C20' C21' 1.3900 . ?
C21' C22' 1.3900 . ?
C22' C23' 1.3900 . ?
C23' C24' 1.3900 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C25' C26' 1.3900 . ?
C25' C30' 1.3900 . ?
C26' C27' 1.3900 . ?
C27' C28' 1.3900 . ?
C28' C29' 1.3900 . ?
C29' C30' 1.3900 . ?
C31 C36 1.387(4) . ?
C31 C32 1.391(4) . ?
C32 C33 1.385(5) . ?
C33 C34 1.388(5) . ?
C34 C35 1.375(4) . ?
C35 C36 1.391(4) . ?
C37 C38 1.529(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A S1 0.88 2.45 2.973(4) 118.5 .
N1' H1'A S1' 0.88 2.91 3.474(14) 123.1 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1' Ni1 P1 C24' 42.7(6) . . . . ?
C1 Ni1 P1 C24' 44.0(6) . . . . ?
S1 Ni1 P1 C24' -6.9(18) . . . . ?
C1' Ni1 P1 C24' -129(2) . . . . ?
P2 Ni1 P1 C24' -138.0(5) . . . . ?
S1' Ni1 P1 C36 -78.43(16) . . . . ?
C1 Ni1 P1 C36 -77.09(16) . . . . ?
S1 Ni1 P1 C36 -128.0(17) . . . . ?
C1' Ni1 P1 C36 110(2) . . . . ?
P2 Ni1 P1 C36 100.89(11) . . . . ?
S1' Ni1 P1 C37 167.72(16) . . . . ?
C1 Ni1 P1 C37 169.05(16) . . . . ?
S1 Ni1 P1 C37 118.1(17) . . . . ?
C1' Ni1 P1 C37 -4(2) . . . . ?
P2 Ni1 P1 C37 -12.97(11) . . . . ?
S1' Ni1 P1 C24 47.9(2) . . . . ?
C1 Ni1 P1 C24 49.2(2) . . . . ?
S1 Ni1 P1 C24 -1.7(17) . . . . ?
C1' Ni1 P1 C24 -124(2) . . . . ?
P2 Ni1 P1 C24 -132.79(16) . . . . ?
S1' Ni1 P2 C30 -127.0(11) . . . . ?
C1 Ni1 P2 C30 35.1(9) . . . . ?
P1 Ni1 P2 C30 -132.6(4) . . . . ?
S1 Ni1 P2 C30 48.5(4) . . . . ?
C1' Ni1 P2 C30 49.7(6) . . . . ?
S1' Ni1 P2 C18 105.6(10) . . . . ?
C1 Ni1 P2 C18 -92.3(8) . . . . ?
P1 Ni1 P2 C18 100.03(11) . . . . ?
S1 Ni1 P2 C18 -78.90(11) . . . . ?
C1' Ni1 P2 C18 -77.7(5) . . . . ?
S1' Ni1 P2 C38 -7.8(11) . . . . ?
C1 Ni1 P2 C38 154.2(8) . . . . ?
P1 Ni1 P2 C38 -13.44(11) . . . . ?
S1 Ni1 P2 C38 167.64(11) . . . . ?
C1' Ni1 P2 C38 168.9(5) . . . . ?
S1' Ni1 P2 C30' -121.4(12) . . . . ?
C1 Ni1 P2 C30' 40.6(9) . . . . ?
P1 Ni1 P2 C30' -127.0(5) . . . . ?
S1 Ni1 P2 C30' 54.0(5) . . . . ?
C1' Ni1 P2 C30' 55.3(7) . . . . ?
S1' Ni1 S1 C7 -5.05(16) . . . . ?
C1 Ni1 S1 C7 -6.70(16) . . . . ?
P1 Ni1 S1 C7 44.5(17) . . . . ?
C1' Ni1 S1 C7 171(2) . . . . ?
P2 Ni1 S1 C7 175.50(10) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 N1 -176.9(3) . . . . ?
C8 N1 C6 C5 2.5(5) . . . . ?
C8 N1 C6 C7 -174.5(3) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
N1 C6 C7 C2 177.1(3) . . . . ?
C5 C6 C7 S1 171.2(2) . . . . ?
N1 C6 C7 S1 -11.7(3) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C7 S1 -171.3(2) . . . . ?
Ni1 S1 C7 C6 97.81(15) . . . . ?
Ni1 S1 C7 C2 -90.90(15) . . . . ?
C7' C2' C3' C4' 0.0 . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C8 N1' C6' C5' -2(2) . . . . ?
C8 N1' C6' C7' 175.3(11) . . . . ?
C4' C5' C6' N1' 176.9(13) . . . . ?
C4' C5' C6' C7' 0.0 . . . . ?
N1' C6' C7' C2' -176.8(13) . . . . ?
C5' C6' C7' C2' 0.0 . . . . ?
C3' C2' C7' C6' 0.0 . . . . ?
C6' N1' C8 O1 38.1(18) . . . . ?
C6' N1' C8 N1 -73.1(18) . . . . ?
C6' N1' C8 C9 -163.8(12) . . . . ?
C6 N1 C8 O1 -8.0(6) . . . . ?
C6 N1 C8 N1' 76.8(15) . . . . ?
C6 N1 C8 C9 179.9(3) . . . . ?
O1 C8 C9 C11 11.3(5) . . . . ?
N1' C8 C9 C11 -145.3(8) . . . . ?
N1 C8 C9 C11 -176.5(3) . . . . ?
O1 C8 C9 C12 -107.3(4) . . . . ?
N1' C8 C9 C12 96.2(8) . . . . ?
N1 C8 C9 C12 64.9(4) . . . . ?
O1 C8 C9 C10 131.6(3) . . . . ?
N1' C8 C9 C10 -25.0(8) . . . . ?
N1 C8 C9 C10 -56.2(4) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C14 C13 C18 C17 0.6(5) . . . . ?
C14 C13 C18 P2 -178.2(2) . . . . ?
C16 C17 C18 C13 0.2(5) . . . . ?
C16 C17 C18 P2 179.0(3) . . . . ?
C30 P2 C18 C13 -105.9(5) . . . . ?
C38 P2 C18 C13 145.2(2) . . . . ?
C30' P2 C18 C13 -107.0(6) . . . . ?
Ni1 P2 C18 C13 29.6(3) . . . . ?
C30 P2 C18 C17 75.4(5) . . . . ?
C38 P2 C18 C17 -33.5(3) . . . . ?
C30' P2 C18 C17 74.2(7) . . . . ?
Ni1 P2 C18 C17 -149.2(2) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C22 C23 C24 P1 -173.5(3) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C19 C24 P1 173.3(3) . . . . ?
C24' P1 C24 C23 125(5) . . . . ?
C36 P1 C24 C23 -156.9(3) . . . . ?
C37 P1 C24 C23 -49.5(3) . . . . ?
Ni1 P1 C24 C23 72.4(3) . . . . ?
C24' P1 C24 C19 -48(5) . . . . ?
C36 P1 C24 C19 29.7(3) . . . . ?
C37 P1 C24 C19 137.1(3) . . . . ?
Ni1 P1 C24 C19 -101.0(3) . . . . ?
C24' C19' C20' C21' 0.0 . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C21' C22' C23' C24' 0.0 . . . . ?
C22' C23' C24' C19' 0.0 . . . . ?
C22' C23' C24' P1 -179.1(9) . . . . ?
C20' C19' C24' C23' 0.0 . . . . ?
C20' C19' C24' P1 179.1(9) . . . . ?
C36 P1 C24' C23' -130.5(7) . . . . ?
C37 P1 C24' C23' -21.4(8) . . . . ?
C24 P1 C24' C23' -27(4) . . . . ?
Ni1 P1 C24' C23' 102.7(8) . . . . ?
C36 P1 C24' C19' 50.4(7) . . . . ?
C37 P1 C24' C19' 159.5(6) . . . . ?
C24 P1 C24' C19' 154(5) . . . . ?
Ni1 P1 C24' C19' -76.4(8) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C29 C30 P2 -176.4(7) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 C30 P2 176.5(6) . . . . ?
C18 P2 C30 C29 -33.6(5) . . . . ?
C38 P2 C30 C29 74.1(5) . . . . ?
C30' P2 C30 C29 135(10) . . . . ?
Ni1 P2 C30 C29 -165.8(5) . . . . ?
C18 P2 C30 C25 150.0(5) . . . . ?
C38 P2 C30 C25 -102.4(6) . . . . ?
C30' P2 C30 C25 -41(10) . . . . ?
Ni1 P2 C30 C25 17.7(8) . . . . ?
C30' C25' C26' C27' 0.0 . . . . ?
C25' C26' C27' C28' 0.0 . . . . ?
C26' C27' C28' C29' 0.0 . . . . ?
C27' C28' C29' C30' 0.0 . . . . ?
C28' C29' C30' C25' 0.0 . . . . ?
C28' C29' C30' P2 -177.6(11) . . . . ?
C26' C25' C30' C29' 0.0 . . . . ?
C26' C25' C30' P2 177.8(10) . . . . ?
C30 P2 C30' C29' -27(10) . . . . ?
C18 P2 C30' C29' -15.6(8) . . . . ?
C38 P2 C30' C29' 92.8(7) . . . . ?
Ni1 P2 C30' C29' -151.0(7) . . . . ?
C30 P2 C30' C25' 155(11) . . . . ?
C18 P2 C30' C25' 166.7(7) . . . . ?
C38 P2 C30' C25' -84.9(9) . . . . ?
Ni1 P2 C30' C25' 31.3(10) . . . . ?
C36 C31 C32 C33 0.2(5) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C32 C31 C36 C35 0.2(5) . . . . ?
C32 C31 C36 P1 -176.5(2) . . . . ?
C34 C35 C36 C31 -0.7(5) . . . . ?
C34 C35 C36 P1 175.9(2) . . . . ?
C24' P1 C36 C31 -113.2(6) . . . . ?
C37 P1 C36 C31 131.7(3) . . . . ?
C24 P1 C36 C31 -119.2(3) . . . . ?
Ni1 P1 C36 C31 14.2(3) . . . . ?
C24' P1 C36 C35 70.2(6) . . . . ?
C37 P1 C36 C35 -44.9(3) . . . . ?
C24 P1 C36 C35 64.2(3) . . . . ?
Ni1 P1 C36 C35 -162.4(2) . . . . ?
C24' P1 C37 C38 170.5(4) . . . . ?
C36 P1 C37 C38 -79.4(2) . . . . ?
C24 P1 C37 C38 171.1(2) . . . . ?
Ni1 P1 C37 C38 42.3(2) . . . . ?
P1 C37 C38 P2 -52.8(2) . . . . ?
C30 P2 C38 C37 172.4(4) . . . . ?
C18 P2 C38 C37 -78.9(2) . . . . ?
C30' P2 C38 C37 167.3(6) . . . . ?
Ni1 P2 C38 C37 42.9(2) . . . . ?
