#------------------------------------------------------------------------------
#$Date: 2016-04-13 20:47:55 +0300 (Wed, 13 Apr 2016) $
#$Revision: 182097 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/49/7224913.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_7224913
loop_
_publ_author_name
'Song, Li-Cheng'
'Lu, Yu'
'Meng, Cao'
'Yang, Xi-Yue'
_publ_section_title
;
 Reactions of dinuclear Ni2 complexes [Ni(RNPyS4)]2 (RNPyS4 =
 2,6-bis(2-mercaptophenylthiomethyl-4-R-pyridine) with Fe(CO)3(BDA) (BDA =
 benzylidene acetone) leading to heterodinuclear NiFe and mononuclear Fe
 complexes related to the active sites of [NiFe]- and [Fe]-hydrogenases
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA07488J
_journal_year                    2016
_chemical_formula_moiety         '2(C26 H21 N Ni O S4), 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H46 Cl4 N2 Ni2 O2 S8'
_chemical_formula_weight         1270.63
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2016-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-02-02 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.3000(10)
_cell_angle_beta                 113.8700(10)
_cell_angle_gamma                97.769(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2635(17)
_cell_length_b                   14.4664(16)
_cell_length_c                   15.3841(18)
_cell_measurement_reflns_used    7410
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2730.5(5)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9533
              2theta: -15.0921
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9533
              2theta: -15.0921
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9533
              2theta: -15.0921
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.062298
_diffrn_orient_matrix_UB_12      -0.047250
_diffrn_orient_matrix_UB_13      -0.013347
_diffrn_orient_matrix_UB_21      -0.044853
_diffrn_orient_matrix_UB_22      0.039558
_diffrn_orient_matrix_UB_23      -0.042710
_diffrn_orient_matrix_UB_31      -0.003703
_diffrn_orient_matrix_UB_32      -0.032960
_diffrn_orient_matrix_UB_33      -0.067129
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35373
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1304
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0351P)²+1.1295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                11437
_reflns_number_total             12351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra07488j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7224913
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C19(H19a,H19b), C20(H20a,H20b), C39(H39a,H39b), C45(H45a,
 H45b), C46(H46a,H46b), C53(H53a,H53b), C54(H54a,H54b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C41(H41),
 C43(H43), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_refinement_flags_posn
Ni1 Ni 0.515201(13) 0.629242(12) 0.042297(12) 0.01423(4) Uani 1 d .
Ni2 Ni 0.359901(13) 0.949625(12) 0.412987(12) 0.01283(4) Uani 1 d .
S1 S 0.56338(3) 0.67423(2) -0.07716(2) 0.01645(7) Uani 1 d .
S2 S 0.40040(3) 0.73560(2) 0.01587(3) 0.01856(7) Uani 1 d .
S3 S 0.62661(3) 0.51842(2) 0.06923(2) 0.01628(7) Uani 1 d .
S4 S 0.49887(3) 0.61800(2) 0.18664(2) 0.01705(7) Uani 1 d .
S5 S 0.33943(3) 0.84822(2) 0.50786(2) 0.01503(6) Uani 1 d .
S6 S 0.52434(2) 0.90781(2) 0.43876(2) 0.01377(6) Uani 1 d .
S7 S 0.20419(3) 0.99926(3) 0.40075(2) 0.01727(7) Uani 1 d .
S8 S 0.35217(3) 1.01625(2) 0.28384(2) 0.01494(7) Uani 1 d .
O1 O 0.85607(8) 1.01738(7) 0.31863(8) 0.0230(2) Uani 1 d .
O2 O 0.14310(8) 0.54932(7) 0.07401(7) 0.01901(19) Uani 1 d .
N1 N 0.64011(9) 0.75006(8) 0.14348(8) 0.0161(2) Uani 1 d .
N2 N 0.27584(8) 0.82064(8) 0.29190(8) 0.0143(2) Uani 1 d .
C1 C 0.50212(11) 0.77165(10) -0.09906(10) 0.0182(3) Uani 1 d .
C2 C 0.51947(12) 0.81878(12) -0.16304(11) 0.0249(3) Uani 1 d .
H2 H 0.5642 0.7995 -0.1919 0.030 Uiso 1 calc R
C3 C 0.47177(14) 0.89336(14) -0.18462(14) 0.0343(4) Uani 1 d .
H3 H 0.4833 0.9251 -0.2284 0.041 Uiso 1 calc R
C4 C 0.40670(14) 0.92128(14) -0.14141(15) 0.0352(4) Uani 1 d .
H4 H 0.3747 0.9732 -0.1548 0.042 Uiso 1 calc R
C5 C 0.38843(12) 0.87396(12) -0.07930(13) 0.0266(3) Uani 1 d .
H5 H 0.3437 0.8940 -0.0508 0.032 Uiso 1 calc R
C6 C 0.43423(11) 0.79668(10) -0.05696(10) 0.0187(3) Uani 1 d .
C7 C 0.64400(10) 0.50798(10) 0.18623(10) 0.0181(3) Uani 1 d .
C8 C 0.70554(11) 0.44611(11) 0.22621(12) 0.0237(3) Uani 1 d .
H8 H 0.7394 0.4134 0.1912 0.028 Uiso 1 calc R
C9 C 0.71747(13) 0.43226(11) 0.31594(12) 0.0281(3) Uani 1 d .
H9 H 0.7576 0.3886 0.3406 0.034 Uiso 1 calc R
C10 C 0.67146(13) 0.48147(11) 0.37041(12) 0.0279(3) Uani 1 d .
H10 H 0.6830 0.4741 0.4335 0.033 Uiso 1 calc R
C11 C 0.60868(12) 0.54125(10) 0.33170(11) 0.0228(3) Uani 1 d .
H11 H 0.5754 0.5738 0.3675 0.027 Uiso 1 calc R
C12 C 0.59414(11) 0.55372(10) 0.23980(10) 0.0180(3) Uani 1 d .
C13 C 0.69856(10) 0.74065(10) 0.01467(10) 0.0181(3) Uani 1 d .
H13A H 0.7432 0.6935 0.0244 0.022 Uiso 1 calc R
H13B H 0.7269 0.7881 -0.0115 0.022 Uiso 1 calc R
C14 C 0.70600(10) 0.79509(10) 0.11410(10) 0.0162(2) Uani 1 d .
C15 C 0.77772(11) 0.88444(10) 0.17214(10) 0.0180(3) Uani 1 d .
H15 H 0.8216 0.9154 0.1488 0.022 Uiso 1 calc R
C16 C 0.78491(11) 0.92898(10) 0.26642(10) 0.0186(3) Uani 1 d .
C17 C 0.71919(11) 0.88196(10) 0.29847(10) 0.0193(3) Uani 1 d .
H17 H 0.7236 0.9098 0.3627 0.023 Uiso 1 calc R
C18 C 0.64676(11) 0.79294(10) 0.23334(10) 0.0174(3) Uani 1 d .
C19 C 0.56736(12) 0.74489(10) 0.26144(11) 0.0213(3) Uani 1 d .
H19A H 0.5139 0.7833 0.2556 0.026 Uiso 1 calc R
H19B H 0.6046 0.7480 0.3325 0.026 Uiso 1 calc R
C20 C 0.85873(14) 1.06920(11) 0.41183(12) 0.0280(3) Uani 1 d .
H20A H 0.8831 1.0327 0.4604 0.034 Uiso 1 calc R
H20B H 0.7869 1.0755 0.4009 0.034 Uiso 1 calc R
C21 C 0.93336(12) 1.16875(11) 0.45148(11) 0.0228(3) Uani 1 d .
C22 C 1.04254(14) 1.18112(14) 0.49767(14) 0.0381(4) Uani 1 d .
H22 H 1.0708 1.1255 0.5014 0.046 Uiso 1 calc R
C23 C 1.11035(16) 1.27499(17) 0.53847(16) 0.0494(5) Uani 1 d .
H23 H 1.1850 1.2835 0.5698 0.059 Uiso 1 calc R
C24 C 1.06938(17) 1.35587(14) 0.53357(15) 0.0456(5) Uani 1 d .
H24 H 1.1158 1.4200 0.5629 0.055 Uiso 1 calc R
C25 C 0.96199(17) 1.34368(13) 0.48649(15) 0.0404(4) Uani 1 d .
H25 H 0.9341 1.3994 0.4825 0.048 Uiso 1 calc R
C26 C 0.89385(13) 1.25048(12) 0.44462(13) 0.0286(3) Uani 1 d .
H26 H 0.8195 1.2426 0.4109 0.034 Uiso 1 calc R
C27 C 0.44239(11) 0.78737(10) 0.52300(10) 0.0160(2) Uani 1 d .
C28 C 0.44612(12) 0.71596(10) 0.57104(10) 0.0206(3) Uani 1 d .
H28 H 0.3925 0.6992 0.5905 0.025 Uiso 1 calc R
C29 C 0.52767(12) 0.66956(11) 0.59035(11) 0.0246(3) Uani 1 d .
H29 H 0.5287 0.6192 0.6207 0.030 Uiso 1 calc R
C30 C 0.60797(12) 0.69704(11) 0.56504(11) 0.0234(3) Uani 1 d .
H30 H 0.6649 0.6664 0.5796 0.028 Uiso 1 calc R
C31 C 0.60545(11) 0.76894(10) 0.51866(10) 0.0184(3) Uani 1 d .
H31 H 0.6613 0.7874 0.5024 0.022 Uiso 1 calc R
C32 C 0.52174(10) 0.81491(9) 0.49523(9) 0.0150(2) Uani 1 d .
C33 C 0.16233(11) 1.03020(10) 0.29009(10) 0.0172(3) Uani 1 d .
C34 C 0.06221(11) 1.05102(11) 0.24930(11) 0.0234(3) Uani 1 d .
H34 H 0.0188 1.0471 0.2823 0.028 Uiso 1 calc R
C35 C 0.02615(13) 1.07685(12) 0.16267(12) 0.0297(3) Uani 1 d .
H35 H -0.0420 1.0893 0.1365 0.036 Uiso 1 calc R
C36 C 0.08844(14) 1.08484(12) 0.11330(12) 0.0305(3) Uani 1 d .
H36 H 0.0635 1.1032 0.0541 0.037 Uiso 1 calc R
C37 C 0.18717(12) 1.06567(11) 0.15165(11) 0.0236(3) Uani 1 d .
H37 H 0.2307 1.0717 0.1190 0.028 Uiso 1 calc R
C38 C 0.22309(11) 1.03748(10) 0.23824(10) 0.0172(3) Uani 1 d .
C39 C 0.22545(11) 0.75629(10) 0.40368(10) 0.0175(3) Uani 1 d .
H39A H 0.2211 0.6931 0.4182 0.021 Uiso 1 calc R
H39B H 0.1601 0.7767 0.3976 0.021 Uiso 1 calc R
C40 C 0.22987(10) 0.74093(10) 0.30546(10) 0.0151(2) Uani 1 d .
C41 C 0.18527(10) 0.65051(10) 0.23275(10) 0.0161(2) Uani 1 d .
H41 H 0.1545 0.5955 0.2450 0.019 Uiso 1 calc R
C42 C 0.18604(10) 0.64106(10) 0.14079(10) 0.0158(2) Uani 1 d .
C43 C 0.23019(10) 0.72331(10) 0.12449(10) 0.0161(2) Uani 1 d .
H43 H 0.2297 0.7194 0.0618 0.019 Uiso 1 calc R
C44 C 0.27513(10) 0.81159(10) 0.20300(10) 0.0146(2) Uani 1 d .
C45 C 0.33046(11) 0.90125(10) 0.19122(10) 0.0175(3) Uani 1 d .
H45A H 0.2875 0.9052 0.1237 0.021 Uiso 1 calc R
H45B H 0.3999 0.8931 0.1956 0.021 Uiso 1 calc R
C46 C 0.14040(11) 0.53401(10) -0.02280(10) 0.0192(3) Uani 1 d .
H46A H 0.2127 0.5573 -0.0151 0.023 Uiso 1 calc R
H46B H 0.0945 0.5714 -0.0597 0.023 Uiso 1 calc R
C47 C 0.09741(10) 0.42551(10) -0.07997(10) 0.0185(3) Uani 1 d .
C48 C 0.06305(11) 0.35670(11) -0.04248(11) 0.0211(3) Uani 1 d .
H48 H 0.0660 0.3772 0.0220 0.025 Uiso 1 calc R
C49 C 0.02417(11) 0.25737(11) -0.09937(13) 0.0266(3) Uani 1 d .
H49 H 0.0009 0.2106 -0.0732 0.032 Uiso 1 calc R
C50 C 0.01934(12) 0.22655(11) -0.19351(13) 0.0290(3) Uani 1 d .
H50 H -0.0078 0.1590 -0.2322 0.035 Uiso 1 calc R
C51 C 0.05441(12) 0.29511(12) -0.23081(12) 0.0275(3) Uani 1 d .
H51 H 0.0519 0.2742 -0.2951 0.033 Uiso 1 calc R
C52 C 0.09310(11) 0.39386(11) -0.17495(11) 0.0227(3) Uani 1 d .
H52 H 0.1168 0.4403 -0.2012 0.027 Uiso 1 calc R
Cl1 Cl 0.35011(3) 0.52109(3) 0.34962(3) 0.02882(8) Uani 1 d .
Cl2 Cl 0.23551(3) 0.32714(3) 0.19741(3) 0.02931(8) Uani 1 d .
C53 C 0.31161(13) 0.44686(11) 0.22561(12) 0.0269(3) Uani 1 d .
H53A H 0.2696 0.4786 0.1780 0.032 Uiso 1 calc R
H53B H 0.3759 0.4421 0.2166 0.032 Uiso 1 calc R
Cl3 Cl 0.11996(4) 0.72108(5) 0.82327(5) 0.05848(15) Uani 1 d .
Cl4 Cl -0.05563(6) 0.55482(4) 0.67901(5) 0.06363(16) Uani 1 d .
C54 C -0.01199(15) 0.68419(14) 0.72836(16) 0.0396(4) Uani 1 d .
H54A H -0.0166 0.7122 0.6742 0.048 Uiso 1 calc R
H54B H -0.0585 0.7096 0.7561 0.048 Uiso 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
S1 Ni1 S3 93.773(13) .
S1 Ni1 S3 99.123(15) 2_665
S2 Ni1 S1 87.670(13) .
S2 Ni1 S3 178.148(13) .
S2 Ni1 S3 93.877(16) 2_665
S3 Ni1 S3 84.752(15) 2_665
S4 Ni1 S1 166.693(14) .
S4 Ni1 S2 91.298(13) .
S4 Ni1 S3 94.183(14) 2_665
S4 Ni1 S3 87.564(13) .
N1 Ni1 S1 83.30(3) .
N1 Ni1 S2 88.93(3) .
N1 Ni1 S3 92.39(3) .
N1 Ni1 S3 176.36(3) 2_665
N1 Ni1 S4 83.42(3) .
S5 Ni2 S6 93.931(15) 2_676
S5 Ni2 S6 87.770(12) .
S5 Ni2 S7 91.088(13) .
S5 Ni2 S8 165.756(14) .
S6 Ni2 S6 83.092(13) 2_676
S7 Ni2 S6 92.636(14) 2_676
S7 Ni2 S6 175.488(13) .
S8 Ni2 S6 94.080(12) .
S8 Ni2 S6 100.313(15) 2_676
S8 Ni2 S7 88.097(13) .
N2 Ni2 S5 83.69(3) .
N2 Ni2 S6 90.65(3) .
N2 Ni2 S6 173.40(3) 2_676
N2 Ni2 S7 93.56(3) .
N2 Ni2 S8 82.16(3) .
C1 S1 Ni1 103.17(5) .
C1 S1 C13 102.14(6) .
C13 S1 Ni1 94.36(5) .
C6 S2 Ni1 103.05(5) .
Ni1 S3 Ni1 95.248(15) 2_665
C7 S3 Ni1 103.00(5) .
C7 S3 Ni1 100.29(5) 2_665
C12 S4 Ni1 103.92(5) .
C12 S4 C19 102.68(7) .
C19 S4 Ni1 95.96(5) .
C27 S5 Ni2 103.69(5) .
C27 S5 C39 101.92(6) .
C39 S5 Ni2 95.18(5) .
Ni2 S6 Ni2 96.908(13) 2_676
C32 S6 Ni2 102.52(5) .
C32 S6 Ni2 100.55(4) 2_676
C33 S7 Ni2 102.31(5) .
C38 S8 Ni2 102.59(5) .
C38 S8 C45 101.73(6) .
C45 S8 Ni2 96.93(5) .
C16 O1 C20 116.80(11) .
C42 O2 C46 118.52(11) .
C14 N1 Ni1 120.23(9) .
C18 N1 Ni1 120.24(9) .
C18 N1 C14 118.78(12) .
C40 N2 Ni2 119.71(9) .
C44 N2 Ni2 121.54(9) .
C44 N2 C40 118.40(11) .
C2 C1 S1 117.93(11) .
C2 C1 C6 121.31(13) .
C6 C1 S1 120.69(10) .
C1 C2 H2 119.8 .
C3 C2 C1 120.37(14) .
C3 C2 H2 119.8 .
C2 C3 H3 120.4 .
C2 C3 C4 119.26(15) .
C4 C3 H3 120.4 .
C3 C4 H4 119.8 .
C5 C4 C3 120.40(15) .
C5 C4 H4 119.8 .
C4 C5 H5 119.0 .
C4 C5 C6 121.90(14) .
C6 C5 H5 119.0 .
C1 C6 S2 124.29(11) .
C1 C6 C5 116.70(13) .
C5 C6 S2 118.96(11) .
C8 C7 S3 118.96(11) .
C12 C7 S3 123.37(11) .
C12 C7 C8 117.55(13) .
C7 C8 H8 119.5 .
C9 C8 C7 120.93(14) .
C9 C8 H8 119.5 .
C8 C9 H9 119.6 .
C8 C9 C10 120.87(14) .
C10 C9 H9 119.6 .
C9 C10 H10 120.4 .
C11 C10 C9 119.29(14) .
C11 C10 H10 120.4 .
C10 C11 H11 120.0 .
C10 C11 C12 120.10(14) .
C12 C11 H11 120.0 .
C7 C12 S4 120.89(11) .
C11 C12 S4 117.57(11) .
C11 C12 C7 121.17(13) .
S1 C13 H13A 109.1 .
S1 C13 H13B 109.1 .
H13A C13 H13B 107.8 .
C14 C13 S1 112.69(9) .
C14 C13 H13A 109.1 .
C14 C13 H13B 109.1 .
N1 C14 C13 116.20(12) .
N1 C14 C15 122.37(12) .
C15 C14 C13 121.41(12) .
C14 C15 H15 120.6 .
C14 C15 C16 118.73(13) .
C16 C15 H15 120.6 .
O1 C16 C15 115.40(12) .
O1 C16 C17 125.26(12) .
C17 C16 C15 119.33(13) .
C16 C17 H17 121.1 .
C18 C17 C16 117.89(12) .
C18 C17 H17 121.1 .
N1 C18 C17 122.85(13) .
N1 C18 C19 117.76(12) .
C17 C18 C19 119.28(12) .
S4 C19 H19A 108.5 .
S4 C19 H19B 108.5 .
C18 C19 S4 114.98(9) .
C18 C19 H19A 108.5 .
C18 C19 H19B 108.5 .
H19A C19 H19B 107.5 .
O1 C20 H20A 110.1 .
O1 C20 H20B 110.1 .
O1 C20 C21 108.19(12) .
H20A C20 H20B 108.4 .
C21 C20 H20A 110.1 .
C21 C20 H20B 110.1 .
C22 C21 C20 120.96(15) .
C26 C21 C20 119.90(15) .
C26 C21 C22 119.12(15) .
C21 C22 H22 120.0 .
C21 C22 C23 119.92(18) .
C23 C22 H22 120.0 .
C22 C23 H23 119.9 .
C24 C23 C22 120.10(18) .
C24 C23 H23 119.9 .
C23 C24 H24 120.0 .
C25 C24 C23 120.04(17) .
C25 C24 H24 120.0 .
C24 C25 H25 119.8 .
C24 C25 C26 120.30(18) .
C26 C25 H25 119.8 .
C21 C26 C25 120.47(16) .
C21 C26 H26 119.8 .
C25 C26 H26 119.8 .
C28 C27 S5 117.16(11) .
C28 C27 C32 121.03(12) .
C32 C27 S5 121.63(10) .
C27 C28 H28 119.9 .
C29 C28 C27 120.22(14) .
C29 C28 H28 119.9 .
C28 C29 H29 120.2 .
C28 C29 C30 119.59(13) .
C30 C29 H29 120.2 .
C29 C30 H30 119.8 .
C31 C30 C29 120.38(13) .
C31 C30 H30 119.8 .
C30 C31 H31 119.4 .
C30 C31 C32 121.17(13) .
C32 C31 H31 119.4 .
C27 C32 S6 123.23(10) .
C27 C32 C31 117.57(12) .
C31 C32 S6 119.12(11) .
C34 C33 S7 119.39(11) .
C38 C33 S7 123.98(10) .
C38 C33 C34 116.63(13) .
C33 C34 H34 119.2 .
C35 C34 C33 121.55(15) .
C35 C34 H34 119.2 .
C34 C35 H35 119.6 .
C34 C35 C36 120.76(14) .
C36 C35 H35 119.6 .
C35 C36 H36 120.4 .
C37 C36 C35 119.15(14) .
C37 C36 H36 120.4 .
C36 C37 H37 119.9 .
C36 C37 C38 120.26(15) .
C38 C37 H37 119.9 .
C33 C38 S8 120.94(10) .
C37 C38 S8 117.38(11) .
C37 C38 C33 121.62(13) .
S5 C39 H39A 108.9 .
S5 C39 H39B 108.9 .
H39A C39 H39B 107.7 .
C40 C39 S5 113.26(9) .
C40 C39 H39A 108.9 .
C40 C39 H39B 108.9 .
N2 C40 C39 116.53(11) .
N2 C40 C41 122.59(12) .
C41 C40 C39 120.83(12) .
C40 C41 H41 120.6 .
C40 C41 C42 118.81(12) .
C42 C41 H41 120.6 .
O2 C42 C41 115.34(12) .
O2 C42 C43 125.36(12) .
C43 C42 C41 119.30(12) .
C42 C43 H43 121.0 .
C42 C43 C44 117.93(12) .
C44 C43 H43 121.0 .
N2 C44 C43 122.92(12) .
N2 C44 C45 117.17(11) .
C43 C44 C45 119.86(12) .
S8 C45 H45A 108.7 .
S8 C45 H45B 108.7 .
C44 C45 S8 114.14(9) .
C44 C45 H45A 108.7 .
C44 C45 H45B 108.7 .
H45A C45 H45B 107.6 .
O2 C46 H46A 110.0 .
O2 C46 H46B 110.0 .
O2 C46 C47 108.49(11) .
H46A C46 H46B 108.4 .
C47 C46 H46A 110.0 .
C47 C46 H46B 110.0 .
C48 C47 C46 123.11(13) .
C48 C47 C52 119.10(13) .
C52 C47 C46 117.79(13) .
C47 C48 H48 119.9 .
C47 C48 C49 120.16(14) .
C49 C48 H48 119.9 .
C48 C49 H49 119.7 .
C50 C49 C48 120.52(15) .
C50 C49 H49 119.7 .
C49 C50 H50 120.3 .
C49 C50 C51 119.42(14) .
C51 C50 H50 120.3 .
C50 C51 H51 119.8 .
C52 C51 C50 120.50(15) .
C52 C51 H51 119.8 .
C47 C52 H52 119.8 .
C51 C52 C47 120.30(15) .
C51 C52 H52 119.8 .
Cl1 C53 H53A 109.1 .
Cl1 C53 H53B 109.1 .
Cl2 C53 Cl1 112.40(9) .
Cl2 C53 H53A 109.1 .
Cl2 C53 H53B 109.1 .
H53A C53 H53B 107.9 .
Cl3 C54 Cl4 110.52(10) .
Cl3 C54 H54A 109.5 .
Cl3 C54 H54B 109.5 .
Cl4 C54 H54A 109.5 .
Cl4 C54 H54B 109.5 .
H54A C54 H54B 108.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S1 2.3927(4) .
Ni1 S2 2.3757(4) .
Ni1 S3 2.4362(4) 2_665
Ni1 S3 2.3934(4) .
Ni1 S4 2.3635(4) .
Ni1 N1 2.0770(12) .
Ni2 S5 2.3626(4) .
Ni2 S6 2.4594(4) 2_676
Ni2 S6 2.4012(4) .
Ni2 S7 2.3747(4) .
Ni2 S8 2.3708(4) .
Ni2 N2 2.0923(11) .
S1 C1 1.7822(14) .
S1 C13 1.8184(14) .
S2 C6 1.7456(14) .
S3 Ni1 2.4362(4) 2_665
S3 C7 1.7601(15) .
S4 C12 1.7811(14) .
S4 C19 1.8116(14) .
S5 C27 1.7757(13) .
S5 C39 1.8183(14) .
S6 Ni2 2.4594(4) 2_676
S6 C32 1.7641(13) .
S7 C33 1.7478(14) .
S8 C38 1.7840(14) .
S8 C45 1.8185(13) .
O1 C16 1.3519(17) .
O1 C20 1.4398(17) .
O2 C42 1.3549(16) .
O2 C46 1.4381(16) .
N1 C14 1.3511(18) .
N1 C18 1.3373(17) .
N2 C40 1.3492(17) .
N2 C44 1.3394(17) .
C1 C2 1.398(2) .
C1 C6 1.4080(19) .
C2 H2 0.9500 .
C2 C3 1.385(2) .
C3 H3 0.9500 .
C3 C4 1.394(2) .
C4 H4 0.9500 .
C4 C5 1.380(2) .
C5 H5 0.9500 .
C5 C6 1.410(2) .
C7 C8 1.4066(19) .
C7 C12 1.4048(19) .
C8 H8 0.9500 .
C8 C9 1.386(2) .
C9 H9 0.9500 .
C9 C10 1.392(2) .
C10 H10 0.9500 .
C10 C11 1.385(2) .
C11 H11 0.9500 .
C11 C12 1.402(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.5043(18) .
C14 C15 1.3736(19) .
C15 H15 0.9500 .
C15 C16 1.4005(19) .
C16 C17 1.393(2) .
C17 H17 0.9500 .
C17 C18 1.3924(19) .
C18 C19 1.5081(19) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.495(2) .
C21 C22 1.390(2) .
C21 C26 1.384(2) .
C22 H22 0.9500 .
C22 C23 1.391(3) .
C23 H23 0.9500 .
C23 C24 1.381(3) .
C24 H24 0.9500 .
C24 C25 1.368(3) .
C25 H25 0.9500 .
C25 C26 1.384(2) .
C26 H26 0.9500 .
C27 C28 1.3966(19) .
C27 C32 1.4036(19) .
C28 H28 0.9500 .
C28 C29 1.384(2) .
C29 H29 0.9500 .
C29 C30 1.390(2) .
C30 H30 0.9500 .
C30 C31 1.387(2) .
C31 H31 0.9500 .
C31 C32 1.4051(18) .
C33 C34 1.4149(19) .
C33 C38 1.4043(19) .
C34 H34 0.9500 .
C34 C35 1.381(2) .
C35 H35 0.9500 .
C35 C36 1.392(3) .
C36 H36 0.9500 .
C36 C37 1.384(2) .
C37 H37 0.9500 .
C37 C38 1.3991(19) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.5042(18) .
C40 C41 1.3758(19) .
C41 H41 0.9500 .
C41 C42 1.3944(19) .
C42 C43 1.3920(19) .
C43 H43 0.9500 .
C43 C44 1.3939(18) .
C44 C45 1.5117(18) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.5104(18) .
C47 C48 1.387(2) .
C47 C52 1.400(2) .
C48 H48 0.9500 .
C48 C49 1.397(2) .
C49 H49 0.9500 .
C49 C50 1.384(2) .
C50 H50 0.9500 .
C50 C51 1.387(3) .
C51 H51 0.9500 .
C51 C52 1.386(2) .
C52 H52 0.9500 .
Cl1 C53 1.7732(16) .
Cl2 C53 1.7694(17) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
Cl3 C54 1.762(2) .
Cl4 C54 1.765(2) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
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_4
Ni1 S1 C1 C2 176.86(11) . .
Ni1 S1 C1 C6 -6.24(12) . .
Ni1 S1 C13 C14 -36.66(10) . .
Ni1 S2 C6 C1 8.76(13) . .
Ni1 S2 C6 C5 -173.79(11) . .
Ni1 S3 C7 C8 179.15(10) . .
Ni1 S3 C7 C8 81.26(11) 2_665 .
Ni1 S3 C7 C12 3.20(12) . .
Ni1 S3 C7 C12 -94.69(11) 2_665 .
Ni1 S4 C12 C7 -11.17(12) . .
Ni1 S4 C12 C11 175.71(10) . .
Ni1 S4 C19 C18 -26.48(11) . .
Ni1 N1 C14 C13 -13.03(15) . .
Ni1 N1 C14 C15 168.43(10) . .
Ni1 N1 C18 C17 -170.44(10) . .
Ni1 N1 C18 C19 5.74(16) . .
Ni2 S5 C27 C28 -175.60(10) . .
Ni2 S5 C27 C32 9.34(12) . .
Ni2 S5 C39 C40 34.75(10) . .
Ni2 S6 C32 C27 94.04(11) 2_676 .
Ni2 S6 C32 C27 -5.56(12) . .
Ni2 S6 C32 C31 -82.63(10) 2_676 .
Ni2 S6 C32 C31 177.77(10) . .
Ni2 S7 C33 C34 171.34(10) . .
Ni2 S7 C33 C38 -9.67(12) . .
Ni2 S8 C38 C33 10.65(12) . .
Ni2 S8 C38 C37 -172.05(10) . .
Ni2 S8 C45 C44 27.65(10) . .
Ni2 N2 C40 C39 10.93(15) . .
Ni2 N2 C40 C41 -171.49(10) . .
Ni2 N2 C44 C43 172.50(9) . .
Ni2 N2 C44 C45 -4.71(15) . .
S1 Ni1 S2 C6 -9.04(5) . .
S1 Ni1 S3 Ni1 -98.830(15) . 2_665
S1 Ni1 S3 C7 159.32(5) . .
S1 Ni1 S4 C12 -86.51(7) . .
S1 Ni1 S4 C19 18.15(8) . .
S1 Ni1 N1 C14 -9.64(9) . .
S1 Ni1 N1 C18 160.28(10) . .
S1 C1 C2 C3 178.44(13) . .
S1 C1 C6 S2 -1.79(18) . .
S1 C1 C6 C5 -179.29(11) . .
S1 C13 C14 N1 36.75(15) . .
S1 C13 C14 C15 -144.69(11) . .
S2 Ni1 S1 C1 8.43(5) . .
S2 Ni1 S1 C13 111.99(5) . .
S2 Ni1 S3 Ni1 42.3(4) . 2_665
S2 Ni1 S3 C7 -59.5(4) . .
S2 Ni1 S4 C12 -171.88(5) . .
S2 Ni1 S4 C19 -67.21(5) . .
S2 Ni1 N1 C14 -97.42(10) . .
S2 Ni1 N1 C18 72.50(10) . .
S3 Ni1 S1 C1 -172.73(5) . .
S3 Ni1 S1 C1 101.99(5) 2_665 .
S3 Ni1 S1 C13 -69.17(5) . .
S3 Ni1 S1 C13 -154.45(4) 2_665 .
S3 Ni1 S2 C6 -150.2(4) . .
S3 Ni1 S2 C6 -108.03(5) 2_665 .
S3 Ni1 S3 Ni1 0.0 2_665 2_665
S3 Ni1 S3 C7 -101.85(5) 2_665 .
S3 Ni1 S4 C12 94.14(5) 2_665 .
S3 Ni1 S4 C12 9.59(5) . .
S3 Ni1 S4 C19 114.25(5) . .
S3 Ni1 S4 C19 -161.19(5) 2_665 .
S3 Ni1 N1 C14 83.88(10) . .
S3 Ni1 N1 C14 122.1(5) 2_665 .
S3 Ni1 N1 C18 -106.20(10) . .
S3 Ni1 N1 C18 -67.9(5) 2_665 .
S3 C7 C8 C9 -177.11(12) . .
S3 C7 C12 S4 5.65(17) . .
S3 C7 C12 C11 178.51(11) . .
S4 Ni1 S1 C1 -77.35(8) . .
S4 Ni1 S1 C13 26.21(8) . .
S4 Ni1 S2 C6 157.69(5) . .
S4 Ni1 S3 Ni1 94.429(15) . 2_665
S4 Ni1 S3 C7 -7.42(5) . .
S4 Ni1 N1 C14 171.14(10) . .
S4 Ni1 N1 C18 -18.93(10) . .
S5 Ni2 S6 Ni2 -94.233(16) . 2_676
S5 Ni2 S6 C32 8.23(4) . .
S5 Ni2 S7 C33 -153.96(5) . .
S5 Ni2 S8 C38 74.81(7) . .
S5 Ni2 S8 C45 -28.90(7) . .
S5 Ni2 N2 C40 10.20(9) . .
S5 Ni2 N2 C44 -163.01(10) . .
S5 C27 C28 C29 -176.38(11) . .
S5 C27 C32 S6 -2.61(16) . .
S5 C27 C32 C31 174.10(10) . .
S5 C39 C40 N2 -33.72(15) . .
S5 C39 C40 C41 148.65(11) . .
S6 Ni2 S5 C27 -9.27(5) . .
S6 Ni2 S5 C27 -92.18(5) 2_676 .
S6 Ni2 S5 C39 -112.89(5) . .
S6 Ni2 S5 C39 164.19(5) 2_676 .
S6 Ni2 S6 Ni2 0.0 2_676 2_676
S6 Ni2 S6 C32 102.47(5) 2_676 .
S6 Ni2 S7 C33 130.76(17) . .
S6 Ni2 S7 C33 112.05(5) 2_676 .
S6 Ni2 S8 C38 171.85(5) . .
S6 Ni2 S8 C38 -104.44(5) 2_676 .
S6 Ni2 S8 C45 151.84(5) 2_676 .
S6 Ni2 S8 C45 68.14(5) . .
S6 Ni2 N2 C40 79.4(3) 2_676 .
S6 Ni2 N2 C40 97.89(9) . .
S6 Ni2 N2 C44 -93.8(3) 2_676 .
S6 Ni2 N2 C44 -75.32(9) . .
S7 Ni2 S5 C27 175.10(5) . .
S7 Ni2 S5 C39 71.47(5) . .
S7 Ni2 S6 Ni2 -18.82(17) . 2_676
S7 Ni2 S6 C32 83.65(18) . .
S7 Ni2 S8 C38 -12.11(5) . .
S7 Ni2 S8 C45 -115.82(5) . .
S7 Ni2 N2 C40 -80.50(9) . .
S7 Ni2 N2 C44 106.29(9) . .
S7 C33 C34 C35 179.28(12) . .
S7 C33 C38 S8 -0.69(17) . .
S7 C33 C38 C37 -177.88(11) . .
S8 Ni2 S5 C27 88.55(7) . .
S8 Ni2 S5 C39 -15.08(7) . .
S8 Ni2 S6 Ni2 99.913(15) . 2_676
S8 Ni2 S6 C32 -157.62(4) . .
S8 Ni2 S7 C33 11.81(5) . .
S8 Ni2 N2 C40 -168.09(9) . .
S8 Ni2 N2 C44 18.71(9) . .
O1 C16 C17 C18 177.10(13) . .
O1 C20 C21 C22 -77.09(19) . .
O1 C20 C21 C26 104.51(16) . .
O2 C42 C43 C44 -177.30(12) . .
O2 C46 C47 C48 2.71(18) . .
O2 C46 C47 C52 -176.90(11) . .
N1 Ni1 S1 C1 -80.76(6) . .
N1 Ni1 S1 C13 22.80(5) . .
N1 Ni1 S2 C6 74.29(6) . .
N1 Ni1 S3 Ni1 177.74(3) . 2_665
N1 Ni1 S3 C7 75.88(6) . .
N1 Ni1 S4 C12 -83.10(6) . .
N1 Ni1 S4 C19 21.56(6) . .
N1 C14 C15 C16 2.0(2) . .
N1 C18 C19 S4 17.35(17) . .
N2 Ni2 S5 C27 81.64(5) . .
N2 Ni2 S5 C39 -21.99(5) . .
N2 Ni2 S6 Ni2 -177.90(3) . 2_676
N2 Ni2 S6 C32 -75.43(5) . .
N2 Ni2 S7 C33 -70.21(6) . .
N2 Ni2 S8 C38 81.75(5) . .
N2 Ni2 S8 C45 -21.96(5) . .
N2 C40 C41 C42 -1.04(19) . .
N2 C44 C45 S8 -18.68(15) . .
C1 S1 C13 C14 67.82(11) . .
C1 C2 C3 C4 0.3(3) . .
C2 C1 C6 S2 175.01(11) . .
C2 C1 C6 C5 -2.5(2) . .
C2 C3 C4 C5 -1.2(3) . .
C3 C4 C5 C6 0.1(3) . .
C4 C5 C6 S2 -175.99(14) . .
C4 C5 C6 C1 1.7(2) . .
C6 C1 C2 C3 1.6(2) . .
C7 C8 C9 C10 -1.9(2) . .
C8 C7 C12 S4 -170.36(10) . .
C8 C7 C12 C11 2.5(2) . .
C8 C9 C10 C11 3.2(2) . .
C9 C10 C11 C12 -1.6(2) . .
C10 C11 C12 S4 171.82(11) . .
C10 C11 C12 C7 -1.3(2) . .
C12 S4 C19 C18 79.27(12) . .
C12 C7 C8 C9 -0.9(2) . .
C13 S1 C1 C2 79.38(12) . .
C13 S1 C1 C6 -103.72(12) . .
C13 C14 C15 C16 -176.51(12) . .
C14 N1 C18 C17 -0.4(2) . .
C14 N1 C18 C19 175.82(12) . .
C14 C15 C16 O1 -179.07(12) . .
C14 C15 C16 C17 -0.3(2) . .
C15 C16 C17 C18 -1.6(2) . .
C16 O1 C20 C21 -173.88(12) . .
C16 C17 C18 N1 2.0(2) . .
C16 C17 C18 C19 -174.18(13) . .
C17 C18 C19 S4 -166.32(11) . .
C18 N1 C14 C13 176.90(12) . .
C18 N1 C14 C15 -1.65(19) . .
C19 S4 C12 C7 -110.69(12) . .
C19 S4 C12 C11 76.19(12) . .
C20 O1 C16 C15 174.57(13) . .
C20 O1 C16 C17 -4.1(2) . .
C20 C21 C22 C23 -176.76(17) . .
C20 C21 C26 C25 176.02(15) . .
C21 C22 C23 C24 0.3(3) . .
C22 C21 C26 C25 -2.4(2) . .
C22 C23 C24 C25 -1.5(3) . .
C23 C24 C25 C26 0.8(3) . .
C24 C25 C26 C21 1.2(3) . .
C26 C21 C22 C23 1.6(3) . .
C27 S5 C39 C40 -70.44(11) . .
C27 C28 C29 C30 2.4(2) . .
C28 C27 C32 S6 -177.49(10) . .
C28 C27 C32 C31 -0.78(19) . .
C28 C29 C30 C31 -1.4(2) . .
C29 C30 C31 C32 -0.7(2) . .
C30 C31 C32 S6 178.60(11) . .
C30 C31 C32 C27 1.7(2) . .
C32 C27 C28 C29 -1.3(2) . .
C33 C34 C35 C36 -1.1(2) . .
C34 C33 C38 S8 178.33(10) . .
C34 C33 C38 C37 1.1(2) . .
C34 C35 C36 C37 0.6(2) . .
C35 C36 C37 C38 0.8(2) . .
C36 C37 C38 S8 -178.94(12) . .
C36 C37 C38 C33 -1.7(2) . .
C38 S8 C45 C44 -76.80(11) . .
C38 C33 C34 C35 0.2(2) . .
C39 S5 C27 C28 -77.18(12) . .
C39 S5 C27 C32 107.76(11) . .
C39 C40 C41 C42 176.44(12) . .
C40 N2 C44 C43 -0.79(18) . .
C40 N2 C44 C45 -178.00(11) . .
C40 C41 C42 O2 178.40(11) . .
C40 C41 C42 C43 -1.01(18) . .
C41 C42 C43 C44 2.05(18) . .
C42 O2 C46 C47 175.52(10) . .
C42 C43 C44 N2 -1.18(19) . .
C42 C43 C44 C45 175.96(12) . .
C43 C44 C45 S8 164.02(10) . .
C44 N2 C40 C39 -175.65(11) . .
C44 N2 C40 C41 1.93(18) . .
C45 S8 C38 C33 110.59(11) . .
C45 S8 C38 C37 -72.10(12) . .
C46 O2 C42 C41 179.57(11) . .
C46 O2 C42 C43 -1.06(19) . .
C46 C47 C48 C49 -179.97(13) . .
C46 C47 C52 C51 179.97(13) . .
C47 C48 C49 C50 -0.1(2) . .
C48 C47 C52 C51 0.4(2) . .
C48 C49 C50 C51 0.6(2) . .
C49 C50 C51 C52 -0.6(2) . .
C50 C51 C52 C47 0.1(2) . .
C52 C47 C48 C49 -0.4(2) . .
