# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NIHO12
_database_code_depnum_ccdc_archive 'CCDC 1548624'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;

_audit_creation_date             2017-03-03T12:27:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C70 H56 N2 O2 S2'
_chemical_formula_sum            'C70 H56 N2 O2 S2'
_chemical_formula_weight         1021.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1812(11)
_cell_length_b                   10.1211(8)
_cell_length_c                   35.9635(27)
_cell_angle_alpha                90
_cell_angle_beta                 93.995(5)
_cell_angle_gamma                90
_cell_volume                     5512.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1971
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.13
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.959
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.987

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.014101
_diffrn_orient_matrix_ub_12      -0.096428
_diffrn_orient_matrix_ub_13      0.0008
_diffrn_orient_matrix_ub_21      -0.03464
_diffrn_orient_matrix_ub_22      0.015045
_diffrn_orient_matrix_ub_23      0.022272
_diffrn_orient_matrix_ub_31      -0.054418
_diffrn_orient_matrix_ub_32      0.01541
_diffrn_orient_matrix_ub_33      -0.016741
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_number            47897
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.345
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             11269
_reflns_number_gt                6636
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11269
_refine_ls_number_parameters     687
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.074

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.30035(5) 0.42594(8) 0.43309(2) 0.0237(2) Uani 1 1 d . . . . .
S2 S 0.30145(5) 0.49390(8) 0.35094(2) 0.0282(2) Uani 1 1 d . . . . .
C1 C 0.28964(16) 0.3953(3) 0.38740(8) 0.0185(7) Uani 1 1 d . . . . .
C2 C 0.26455(17) 0.2562(3) 0.37814(7) 0.0159(6) Uani 1 1 d . . . . .
N1 N 0.31349(14) 0.1680(2) 0.36043(6) 0.0152(5) Uani 1 1 d . . . . .
C3 C 0.26773(17) 0.0485(3) 0.35796(7) 0.0165(6) Uani 1 1 d . . . . .
H3 H 0.287813 -0.031276 0.347487 0.02 Uiso 1 1 calc R U . . .
C4 C 0.19064(18) 0.0664(3) 0.37294(7) 0.0172(6) Uani 1 1 d . . . . .
H4 H 0.145018 0.002648 0.374299 0.021 Uiso 1 1 calc R U . . .
N2 N 0.18934(14) 0.1951(2) 0.38618(6) 0.0159(5) Uani 1 1 d . . . . .
C5 C 0.39865(17) 0.1968(3) 0.34653(7) 0.0164(6) Uani 1 1 d . . . . .
C6 C 0.40391(17) 0.2186(3) 0.30837(7) 0.0172(6) Uani 1 1 d . . . . .
C7 C 0.48320(18) 0.2588(3) 0.29580(8) 0.0203(7) Uani 1 1 d . . . . .
H7 H 0.488042 0.274355 0.26997 0.024 Uiso 1 1 calc R U . . .
C8 C 0.55705(18) 0.2769(3) 0.32112(8) 0.0202(7) Uani 1 1 d . . . . .
C9 C 0.55181(17) 0.2477(3) 0.35813(7) 0.0192(7) Uani 1 1 d . . . . .
H9 H 0.603016 0.255871 0.374718 0.023 Uiso 1 1 calc R U . . .
C10 C 0.47271(17) 0.2063(3) 0.37188(7) 0.0163(6) Uani 1 1 d . . . . .
O1 O 0.63062(12) 0.3223(2) 0.30550(5) 0.0299(6) Uani 1 1 d . . . . .
C11 C 0.70670(19) 0.3470(4) 0.32993(9) 0.0394(10) Uani 1 1 d . . . . .
H11A H 0.69233 0.412312 0.348689 0.059 Uiso 1 1 calc R U . . .
H11B H 0.754337 0.381049 0.315571 0.059 Uiso 1 1 calc R U . . .
H11C H 0.725812 0.264622 0.342341 0.059 Uiso 1 1 calc R U . . .
C12 C 0.47034(17) 0.1654(3) 0.41249(7) 0.0167(6) Uani 1 1 d . . . . .
H12 H 0.413699 0.199757 0.421345 0.02 Uiso 1 1 calc R U . . .
C13 C 0.46825(17) 0.0151(3) 0.41677(7) 0.0184(7) Uani 1 1 d . . . . .
C14 C 0.46937(18) -0.0739(3) 0.38720(8) 0.0227(7) Uani 1 1 d . . . . .
H14 H 0.474598 -0.041605 0.362655 0.027 Uiso 1 1 calc R U . . .
C15 C 0.46297(19) -0.2088(3) 0.39310(9) 0.0270(8) Uani 1 1 d . . . . .
H15 H 0.46254 -0.267895 0.372557 0.032 Uiso 1 1 calc R U . . .
C16 C 0.45723(19) -0.2577(3) 0.42861(9) 0.0291(8) Uani 1 1 d . . . . .
H16 H 0.452792 -0.350173 0.432546 0.035 Uiso 1 1 calc R U . . .
C17 C 0.45794(18) -0.1715(3) 0.45852(8) 0.0263(8) Uani 1 1 d . . . . .
H17 H 0.455695 -0.205094 0.483108 0.032 Uiso 1 1 calc R U . . .
C18 C 0.46191(18) -0.0369(3) 0.45270(8) 0.0235(7) Uani 1 1 d . . . . .
H18 H 0.460323 0.021498 0.473319 0.028 Uiso 1 1 calc R U . . .
C19 C 0.54518(17) 0.2300(3) 0.43683(7) 0.0181(7) Uani 1 1 d . . . . .
C20 C 0.53293(19) 0.3577(3) 0.44999(8) 0.0231(7) Uani 1 1 d . . . . .
H20 H 0.478432 0.401747 0.444177 0.028 Uiso 1 1 calc R U . . .
C21 C 0.59950(19) 0.4212(3) 0.47150(8) 0.0271(8) Uani 1 1 d . . . . .
H21 H 0.590603 0.508351 0.480339 0.032 Uiso 1 1 calc R U . . .
C22 C 0.67898(19) 0.3572(3) 0.48006(8) 0.0274(8) Uani 1 1 d . . . . .
H22 H 0.724242 0.399908 0.495193 0.033 Uiso 1 1 calc R U . . .
C23 C 0.69251(19) 0.2323(3) 0.46672(8) 0.0259(8) Uani 1 1 d . . . . .
H23 H 0.747702 0.189723 0.472124 0.031 Uiso 1 1 calc R U . . .
C24 C 0.62565(18) 0.1675(3) 0.44528(8) 0.0225(7) Uani 1 1 d . . . . .
H24 H 0.635093 0.080536 0.436448 0.027 Uiso 1 1 calc R U . . .
C25 C 0.32437(17) 0.1935(3) 0.28085(7) 0.0195(7) Uani 1 1 d . . . . .
H25 H 0.271841 0.231519 0.292327 0.023 Uiso 1 1 calc R U . . .
C26 C 0.33255(17) 0.2667(3) 0.24411(8) 0.0216(7) Uani 1 1 d . . . . .
C27 C 0.31845(19) 0.4017(3) 0.24323(8) 0.0277(8) Uani 1 1 d . . . . .
H27 H 0.300654 0.44524 0.264886 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3299(2) 0.4749(3) 0.21115(9) 0.0323(8) Uani 1 1 d . . . . .
H28 H 0.320348 0.567712 0.210948 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3551(2) 0.4118(4) 0.17980(9) 0.0347(9) Uani 1 1 d . . . . .
H29 H 0.362925 0.461017 0.157774 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3693(2) 0.2771(4) 0.18019(8) 0.0323(8) Uani 1 1 d . . . . .
H30 H 0.386516 0.233813 0.158408 0.039 Uiso 1 1 calc R U . . .
C31 C 0.35832(19) 0.2048(3) 0.21221(8) 0.0272(8) Uani 1 1 d . . . . .
H31 H 0.368535 0.112194 0.212346 0.033 Uiso 1 1 calc R U . . .
C32 C 0.30683(18) 0.0460(3) 0.27604(7) 0.0205(7) Uani 1 1 d . . . . .
C33 C 0.22056(19) 0.0036(3) 0.26674(8) 0.0256(7) Uani 1 1 d . . . . .
H33 H 0.175686 0.067165 0.260866 0.031 Uiso 1 1 calc R U . . .
C34 C 0.1994(2) -0.1290(3) 0.26594(9) 0.0330(8) Uani 1 1 d . . . . .
H34 H 0.140205 -0.155804 0.259735 0.04 Uiso 1 1 calc R U . . .
C35 C 0.2641(2) -0.2231(3) 0.27416(9) 0.0348(8) Uani 1 1 d . . . . .
H35 H 0.249263 -0.314245 0.274185 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3501(2) -0.1834(3) 0.28229(8) 0.0311(8) Uani 1 1 d . . . . .
H36 H 0.394874 -0.247635 0.287584 0.037 Uiso 1 1 calc R U . . .
C37 C 0.3716(2) -0.0500(3) 0.28279(7) 0.0247(7) Uani 1 1 d . . . . .
H37 H 0.43137 -0.023859 0.287803 0.03 Uiso 1 1 calc R U . . .
C38 C 0.12137(17) 0.2514(3) 0.40775(7) 0.0169(6) Uani 1 1 d . . . . .
C39 C 0.05993(17) 0.3382(3) 0.39060(7) 0.0165(6) Uani 1 1 d . . . . .
C40 C -0.00348(18) 0.3922(3) 0.41261(8) 0.0215(7) Uani 1 1 d . . . . .
H40 H -0.045735 0.452709 0.401815 0.026 Uiso 1 1 calc R U . . .
C41 C -0.00558(18) 0.3589(3) 0.44983(8) 0.0209(7) Uani 1 1 d . . . . .
C42 C 0.05571(18) 0.2691(3) 0.46594(8) 0.0202(7) Uani 1 1 d . . . . .
H42 H 0.052783 0.244613 0.491325 0.024 Uiso 1 1 calc R U . . .
C43 C 0.12011(17) 0.2157(3) 0.44553(7) 0.0179(7) Uani 1 1 d . . . . .
O2 O -0.06497(13) 0.4067(2) 0.47297(6) 0.0286(5) Uani 1 1 d . . . . .
C44 C -0.1212(2) 0.5108(3) 0.45928(9) 0.0314(8) Uani 1 1 d . . . . .
H44A H -0.085554 0.580672 0.448872 0.047 Uiso 1 1 calc R U . . .
H44B H -0.153174 0.546915 0.479732 0.047 Uiso 1 1 calc R U . . .
H44C H -0.163475 0.476613 0.439808 0.047 Uiso 1 1 calc R U . . .
C45 C 0.05809(17) 0.3665(3) 0.34885(8) 0.0202(7) Uani 1 1 d . . . . .
H45 H 0.120634 0.370013 0.341822 0.024 Uiso 1 1 calc R U . . .
C46 C 0.01173(18) 0.2561(3) 0.32625(8) 0.0201(7) Uani 1 1 d . . . . .
C47 C -0.05658(19) 0.1836(3) 0.33941(9) 0.0264(7) Uani 1 1 d . . . . .
H47 H -0.071589 0.195302 0.36441 0.032 Uiso 1 1 calc R U . . .
C48 C -0.1038(2) 0.0935(3) 0.31650(9) 0.0324(8) Uani 1 1 d . . . . .
H48 H -0.151862 0.046525 0.325692 0.039 Uiso 1 1 calc R U . . .
C49 C -0.0810(2) 0.0724(3) 0.28062(9) 0.0312(8) Uani 1 1 d . . . . .
H49 H -0.112994 0.010307 0.265137 0.037 Uiso 1 1 calc R U . . .
C50 C -0.0118(2) 0.1415(3) 0.26723(9) 0.0313(8) Uani 1 1 d . . . . .
H50 H 0.004522 0.126352 0.242564 0.038 Uiso 1 1 calc R U . . .
C51 C 0.0340(2) 0.2332(3) 0.28976(8) 0.0257(7) Uani 1 1 d . . . . .
H51 H 0.081322 0.281098 0.280243 0.031 Uiso 1 1 calc R U . . .
C52 C 0.01571(19) 0.5007(3) 0.33918(7) 0.0214(7) Uani 1 1 d . . . . .
C53 C 0.0668(2) 0.6140(3) 0.34037(8) 0.0306(8) Uani 1 1 d . . . . .
H53 H 0.128779 0.608057 0.345789 0.037 Uiso 1 1 calc R U . . .
C54 C 0.0276(3) 0.7366(3) 0.33365(9) 0.0420(10) Uani 1 1 d . . . . .
H54 H 0.062916 0.814139 0.334807 0.05 Uiso 1 1 calc R U . . .
C55 C -0.0616(3) 0.7465(4) 0.32538(9) 0.0438(10) Uani 1 1 d . . . . .
H55 H -0.087996 0.830766 0.321065 0.053 Uiso 1 1 calc R U . . .
C56 C -0.1129(2) 0.6345(4) 0.32331(10) 0.0413(9) Uani 1 1 d . . . . .
H56 H -0.174721 0.64093 0.317441 0.05 Uiso 1 1 calc R U . . .
C57 C -0.0740(2) 0.5124(3) 0.32983(9) 0.0306(8) Uani 1 1 d . . . . .
H57 H -0.109541 0.435043 0.327851 0.037 Uiso 1 1 calc R U . . .
C58 C 0.18721(18) 0.1160(3) 0.46262(7) 0.0193(7) Uani 1 1 d . . . . .
H58 H 0.244506 0.134658 0.451512 0.023 Uiso 1 1 calc R U . . .
C59 C 0.16154(18) -0.0254(3) 0.45172(7) 0.0203(7) Uani 1 1 d . . . . .
C60 C 0.07351(19) -0.0658(3) 0.44633(8) 0.0245(7) Uani 1 1 d . . . . .
H60 H 0.027166 -0.004763 0.449616 0.029 Uiso 1 1 calc R U . . .
C61 C 0.0540(2) -0.1955(3) 0.43614(9) 0.0323(8) Uani 1 1 d . . . . .
H61 H -0.005842 -0.222844 0.432544 0.039 Uiso 1 1 calc R U . . .
C62 C 0.1207(2) -0.2849(3) 0.43119(9) 0.0336(8) Uani 1 1 d . . . . .
H62 H 0.106904 -0.373636 0.424452 0.04 Uiso 1 1 calc R U . . .
C63 C 0.2076(2) -0.2446(3) 0.43609(8) 0.0317(8) Uani 1 1 d . . . . .
H63 H 0.25382 -0.305407 0.432368 0.038 Uiso 1 1 calc R U . . .
C64 C 0.2272(2) -0.1161(3) 0.44640(8) 0.0253(7) Uani 1 1 d . . . . .
H64 H 0.287231 -0.089596 0.4499 0.03 Uiso 1 1 calc R U . . .
C65 C 0.20415(18) 0.1307(3) 0.50498(8) 0.0207(7) Uani 1 1 d . . . . .
C66 C 0.1568(2) 0.0610(3) 0.52975(8) 0.0296(8) Uani 1 1 d . . . . .
H66 H 0.112355 0.000813 0.5206 0.036 Uiso 1 1 calc R U . . .
C67 C 0.1733(2) 0.0776(4) 0.56816(9) 0.0348(9) Uani 1 1 d . . . . .
H67 H 0.139738 0.029634 0.584944 0.042 Uiso 1 1 calc R U . . .
C68 C 0.2382(2) 0.1638(4) 0.58174(9) 0.0357(9) Uani 1 1 d . . . . .
H68 H 0.24911 0.176027 0.607844 0.043 Uiso 1 1 calc R U . . .
C69 C 0.2871(2) 0.2317(3) 0.55723(9) 0.0358(9) Uani 1 1 d . . . . .
H69 H 0.33254 0.289947 0.566496 0.043 Uiso 1 1 calc R U . . .
C70 C 0.2704(2) 0.2159(3) 0.51902(8) 0.0300(8) Uani 1 1 d . . . . .
H70 H 0.304444 0.263495 0.502342 0.036 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S1 C1 1.669(3) . ?
S2 C1 1.667(3) . ?
C1 C2 1.490(4) . ?
C2 N2 1.347(3) . ?
C2 N1 1.350(3) . ?
N1 C3 1.394(3) . ?
N1 C5 1.448(3) . ?
C3 C4 1.334(4) . ?
C3 H3 0.95 . ?
C4 N2 1.388(3) . ?
C4 H4 0.95 . ?
N2 C38 1.450(4) . ?
C5 C6 1.398(4) . ?
C5 C10 1.401(3) . ?
C6 C7 1.376(4) . ?
C6 C25 1.528(3) . ?
C7 C8 1.406(3) . ?
C7 H7 0.95 . ?
C8 O1 1.364(3) . ?
C8 C9 1.371(4) . ?
C9 C10 1.394(4) . ?
C9 H9 0.95 . ?
C10 C12 1.521(4) . ?
O1 C11 1.424(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.529(4) . ?
C12 C19 1.532(3) . ?
C12 H12 1 . ?
C13 C14 1.395(4) . ?
C13 C18 1.405(4) . ?
C14 C15 1.386(4) . ?
C14 H14 0.95 . ?
C15 C16 1.378(4) . ?
C15 H15 0.95 . ?
C16 C17 1.384(4) . ?
C16 H16 0.95 . ?
C17 C18 1.380(4) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C24 1.391(4) . ?
C19 C20 1.393(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.95 . ?
C21 C22 1.385(4) . ?
C21 H21 0.95 . ?
C22 C23 1.373(4) . ?
C22 H22 0.95 . ?
C23 C24 1.395(4) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C32 1.524(4) . ?
C25 C26 1.527(4) . ?
C25 H25 1 . ?
C26 C27 1.383(4) . ?
C26 C31 1.387(4) . ?
C27 C28 1.392(4) . ?
C27 H27 0.95 . ?
C28 C29 1.374(5) . ?
C28 H28 0.95 . ?
C29 C30 1.380(5) . ?
C29 H29 0.95 . ?
C30 C31 1.384(4) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C37 1.391(4) . ?
C32 C33 1.396(4) . ?
C33 C34 1.380(4) . ?
C33 H33 0.95 . ?
C34 C35 1.385(5) . ?
C34 H34 0.95 . ?
C35 C36 1.378(4) . ?
C35 H35 0.95 . ?
C36 C37 1.390(4) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C39 1.394(4) . ?
C38 C43 1.408(4) . ?
C39 C40 1.399(4) . ?
C39 C45 1.527(4) . ?
C40 C41 1.383(4) . ?
C40 H40 0.95 . ?
C41 O2 1.358(3) . ?
C41 C42 1.397(4) . ?
C42 C43 1.373(4) . ?
C42 H42 0.95 . ?
C43 C58 1.532(4) . ?
O2 C44 1.422(3) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C46 1.525(4) . ?
C45 C52 1.532(4) . ?
C45 H45 1 . ?
C46 C47 1.381(4) . ?
C46 C51 1.397(4) . ?
C47 C48 1.393(4) . ?
C47 H47 0.95 . ?
C48 C49 1.375(5) . ?
C48 H48 0.95 . ?
C49 C50 1.377(5) . ?
C49 H49 0.95 . ?
C50 C51 1.387(4) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
C52 C53 1.384(4) . ?
C52 C57 1.386(4) . ?
C53 C54 1.390(5) . ?
C53 H53 0.95 . ?
C54 C55 1.369(5) . ?
C54 H54 0.95 . ?
C55 C56 1.375(5) . ?
C55 H55 0.95 . ?
C56 C57 1.382(4) . ?
C56 H56 0.95 . ?
C57 H57 0.95 . ?
C58 C59 1.528(4) . ?
C58 C65 1.535(4) . ?
C58 H58 1 . ?
C59 C64 1.378(4) . ?
C59 C60 1.398(4) . ?
C60 C61 1.389(4) . ?
C60 H60 0.95 . ?
C61 C62 1.378(5) . ?
C61 H61 0.95 . ?
C62 C63 1.380(4) . ?
C62 H62 0.95 . ?
C63 C64 1.379(4) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 C66 1.378(4) . ?
C65 C70 1.393(4) . ?
C66 C67 1.397(4) . ?
C66 H66 0.95 . ?
C67 C68 1.380(4) . ?
C67 H67 0.95 . ?
C68 C69 1.375(5) . ?
C68 H68 0.95 . ?
C69 C70 1.389(4) . ?
C69 H69 0.95 . ?
C70 H70 0.95 . ?

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
C2 C1 S2 115.4(2) . . ?
C2 C1 S1 113.7(2) . . ?
S2 C1 S1 130.90(18) . . ?
N2 C2 N1 107.5(2) . . ?
N2 C2 C1 126.3(3) . . ?
N1 C2 C1 126.2(2) . . ?
C2 N1 C3 108.4(2) . . ?
C2 N1 C5 124.3(2) . . ?
C3 N1 C5 127.3(2) . . ?
C4 C3 N1 107.7(3) . . ?
C4 C3 H3 126.2 . . ?
N1 C3 H3 126.2 . . ?
C3 C4 N2 107.4(2) . . ?
C3 C4 H4 126.3 . . ?
N2 C4 H4 126.3 . . ?
C2 N2 C4 108.9(2) . . ?
C2 N2 C38 125.5(2) . . ?
C4 N2 C38 125.4(2) . . ?
C6 C5 C10 122.0(3) . . ?
C6 C5 N1 119.0(2) . . ?
C10 C5 N1 119.0(2) . . ?
C7 C6 C5 118.7(2) . . ?
C7 C6 C25 120.4(2) . . ?
C5 C6 C25 120.8(2) . . ?
C6 C7 C8 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
O1 C8 C9 125.2(2) . . ?
O1 C8 C7 114.6(2) . . ?
C9 C8 C7 120.2(3) . . ?
C8 C9 C10 121.2(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C5 117.5(2) . . ?
C9 C10 C12 120.1(2) . . ?
C5 C10 C12 122.3(3) . . ?
C8 O1 C11 117.2(2) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C13 111.7(2) . . ?
C10 C12 C19 111.5(2) . . ?
C13 C12 C19 112.8(2) . . ?
C10 C12 H12 106.8 . . ?
C13 C12 H12 106.8 . . ?
C19 C12 H12 106.8 . . ?
C14 C13 C18 117.7(3) . . ?
C14 C13 C12 124.3(3) . . ?
C18 C13 C12 118.0(3) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 121.1(3) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 118.9(2) . . ?
C24 C19 C12 122.4(3) . . ?
C20 C19 C12 118.6(2) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.1(3) . . ?
C19 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C32 C25 C26 113.6(2) . . ?
C32 C25 C6 111.1(2) . . ?
C26 C25 C6 111.8(2) . . ?
C32 C25 H25 106.6 . . ?
C26 C25 H25 106.6 . . ?
C6 C25 H25 106.6 . . ?
C27 C26 C31 118.6(3) . . ?
C27 C26 C25 118.5(3) . . ?
C31 C26 C25 122.8(3) . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C37 C32 C33 117.8(3) . . ?
C37 C32 C25 123.2(2) . . ?
C33 C32 C25 118.8(3) . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 120.9(3) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C39 C38 C43 122.4(3) . . ?
C39 C38 N2 119.4(2) . . ?
C43 C38 N2 118.3(2) . . ?
C38 C39 C40 117.5(3) . . ?
C38 C39 C45 121.3(3) . . ?
C40 C39 C45 121.1(2) . . ?
C41 C40 C39 121.0(2) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
O2 C41 C40 124.6(2) . . ?
O2 C41 C42 115.4(3) . . ?
C40 C41 C42 120.0(3) . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C38 118.2(2) . . ?
C42 C43 C58 121.5(2) . . ?
C38 C43 C58 120.2(3) . . ?
C41 O2 C44 117.4(2) . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C39 111.3(2) . . ?
C46 C45 C52 110.9(2) . . ?
C39 C45 C52 111.6(2) . . ?
C46 C45 H45 107.6 . . ?
C39 C45 H45 107.6 . . ?
C52 C45 H45 107.6 . . ?
C47 C46 C51 118.1(3) . . ?
C47 C46 C45 122.4(3) . . ?
C51 C46 C45 119.3(3) . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 120.3(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 119.8(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C49 C50 C51 120.0(3) . . ?
C49 C50 H50 120 . . ?
C51 C50 H50 120 . . ?
C50 C51 C46 121.0(3) . . ?
C50 C51 H51 119.5 . . ?
C46 C51 H51 119.5 . . ?
C53 C52 C57 118.4(3) . . ?
C53 C52 C45 120.2(3) . . ?
C57 C52 C45 121.4(3) . . ?
C52 C53 C54 120.2(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 119.9(3) . . ?
C54 C55 H55 120 . . ?
C56 C55 H55 120 . . ?
C55 C56 C57 119.7(3) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C56 C57 C52 121.2(3) . . ?
C56 C57 H57 119.4 . . ?
C52 C57 H57 119.4 . . ?
C59 C58 C43 111.3(2) . . ?
C59 C58 C65 111.6(2) . . ?
C43 C58 C65 113.3(2) . . ?
C59 C58 H58 106.7 . . ?
C43 C58 H58 106.7 . . ?
C65 C58 H58 106.7 . . ?
C64 C59 C60 118.7(3) . . ?
C64 C59 C58 119.1(3) . . ?
C60 C59 C58 122.3(3) . . ?
C61 C60 C59 119.8(3) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 C60 120.6(3) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 119.6(3) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 120.0(3) . . ?
C64 C63 H63 120 . . ?
C62 C63 H63 120 . . ?
C59 C64 C63 121.4(3) . . ?
C59 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C66 C65 C70 118.6(3) . . ?
C66 C65 C58 122.2(2) . . ?
C70 C65 C58 119.1(3) . . ?
C65 C66 C67 120.8(3) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C68 C67 C66 120.1(3) . . ?
C68 C67 H67 120 . . ?
C66 C67 H67 120 . . ?
C69 C68 C67 119.5(3) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 120.5(3) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C69 C70 C65 120.5(3) . . ?
C69 C70 H70 119.7 . . ?
C65 C70 H70 119.7 . . ?

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
S2 C1 C2 N2 -116.8(3) . . . . ?
S1 C1 C2 N2 62.7(3) . . . . ?
S2 C1 C2 N1 63.8(3) . . . . ?
S1 C1 C2 N1 -116.6(3) . . . . ?
N2 C2 N1 C3 -0.9(3) . . . . ?
C1 C2 N1 C3 178.6(2) . . . . ?
N2 C2 N1 C5 178.7(2) . . . . ?
C1 C2 N1 C5 -1.8(4) . . . . ?
C2 N1 C3 C4 2.1(3) . . . . ?
C5 N1 C3 C4 -177.5(2) . . . . ?
N1 C3 C4 N2 -2.4(3) . . . . ?
N1 C2 N2 C4 -0.6(3) . . . . ?
C1 C2 N2 C4 180.0(2) . . . . ?
N1 C2 N2 C38 174.9(2) . . . . ?
C1 C2 N2 C38 -4.6(4) . . . . ?
C3 C4 N2 C2 1.9(3) . . . . ?
C3 C4 N2 C38 -173.6(2) . . . . ?
C2 N1 C5 C6 -102.5(3) . . . . ?
C3 N1 C5 C6 77.0(3) . . . . ?
C2 N1 C5 C10 75.4(3) . . . . ?
C3 N1 C5 C10 -105.1(3) . . . . ?
C10 C5 C6 C7 -4.2(4) . . . . ?
N1 C5 C6 C7 173.6(3) . . . . ?
C10 C5 C6 C25 173.5(3) . . . . ?
N1 C5 C6 C25 -8.6(4) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C25 C6 C7 C8 -177.6(3) . . . . ?
C6 C7 C8 O1 -177.3(3) . . . . ?
C6 C7 C8 C9 3.5(4) . . . . ?
O1 C8 C9 C10 177.6(3) . . . . ?
C7 C8 C9 C10 -3.3(4) . . . . ?
C8 C9 C10 C5 -0.6(4) . . . . ?
C8 C9 C10 C12 175.7(3) . . . . ?
C6 C5 C10 C9 4.4(4) . . . . ?
N1 C5 C10 C9 -173.4(2) . . . . ?
C6 C5 C10 C12 -171.8(3) . . . . ?
N1 C5 C10 C12 10.4(4) . . . . ?
C9 C8 O1 C11 -3.0(4) . . . . ?
C7 C8 O1 C11 177.8(3) . . . . ?
C9 C10 C12 C13 -102.5(3) . . . . ?
C5 C10 C12 C13 73.6(3) . . . . ?
C9 C10 C12 C19 24.7(4) . . . . ?
C5 C10 C12 C19 -159.3(3) . . . . ?
C10 C12 C13 C14 0.7(4) . . . . ?
C19 C12 C13 C14 -125.8(3) . . . . ?
C10 C12 C13 C18 -177.2(2) . . . . ?
C19 C12 C13 C18 56.4(3) . . . . ?
C18 C13 C14 C15 1.0(4) . . . . ?
C12 C13 C14 C15 -176.8(2) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C16 C17 C18 C13 -2.1(4) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
C12 C13 C18 C17 178.7(2) . . . . ?
C10 C12 C19 C24 -94.3(3) . . . . ?
C13 C12 C19 C24 32.3(4) . . . . ?
C10 C12 C19 C20 83.7(3) . . . . ?
C13 C12 C19 C20 -149.7(3) . . . . ?
C24 C19 C20 C21 -0.6(4) . . . . ?
C12 C19 C20 C21 -178.7(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C12 C19 C24 C23 178.2(3) . . . . ?
C22 C23 C24 C19 0.9(5) . . . . ?
C7 C6 C25 C32 105.8(3) . . . . ?
C5 C6 C25 C32 -71.8(3) . . . . ?
C7 C6 C25 C26 -22.3(4) . . . . ?
C5 C6 C25 C26 160.0(3) . . . . ?
C32 C25 C26 C27 158.3(2) . . . . ?
C6 C25 C26 C27 -74.9(3) . . . . ?
C32 C25 C26 C31 -25.4(4) . . . . ?
C6 C25 C26 C31 101.4(3) . . . . ?
C31 C26 C27 C28 -0.1(4) . . . . ?
C25 C26 C27 C28 176.3(2) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C26 0.4(4) . . . . ?
C27 C26 C31 C30 -0.3(4) . . . . ?
C25 C26 C31 C30 -176.5(2) . . . . ?
C26 C25 C32 C37 102.9(3) . . . . ?
C6 C25 C32 C37 -24.3(4) . . . . ?
C26 C25 C32 C33 -81.4(3) . . . . ?
C6 C25 C32 C33 151.5(3) . . . . ?
C37 C32 C33 C34 2.9(4) . . . . ?
C25 C32 C33 C34 -173.0(3) . . . . ?
C32 C33 C34 C35 -0.5(5) . . . . ?
C33 C34 C35 C36 -1.5(5) . . . . ?
C34 C35 C36 C37 0.9(5) . . . . ?
C35 C36 C37 C32 1.6(5) . . . . ?
C33 C32 C37 C36 -3.5(4) . . . . ?
C25 C32 C37 C36 172.3(3) . . . . ?
C2 N2 C38 C39 80.5(3) . . . . ?
C4 N2 C38 C39 -104.8(3) . . . . ?
C2 N2 C38 C43 -99.5(3) . . . . ?
C4 N2 C38 C43 75.2(3) . . . . ?
C43 C38 C39 C40 1.2(4) . . . . ?
N2 C38 C39 C40 -178.8(2) . . . . ?
C43 C38 C39 C45 -174.9(2) . . . . ?
N2 C38 C39 C45 5.1(4) . . . . ?
C38 C39 C40 C41 -0.9(4) . . . . ?
C45 C39 C40 C41 175.3(2) . . . . ?
C39 C40 C41 O2 -179.9(3) . . . . ?
C39 C40 C41 C42 -0.6(4) . . . . ?
O2 C41 C42 C43 -178.8(2) . . . . ?
C40 C41 C42 C43 1.9(4) . . . . ?
C41 C42 C43 C38 -1.6(4) . . . . ?
C41 C42 C43 C58 -179.3(2) . . . . ?
C39 C38 C43 C42 0.0(4) . . . . ?
N2 C38 C43 C42 180.0(2) . . . . ?
C39 C38 C43 C58 177.8(2) . . . . ?
N2 C38 C43 C58 -2.2(4) . . . . ?
C40 C41 O2 C44 -8.6(4) . . . . ?
C42 C41 O2 C44 172.1(2) . . . . ?
C38 C39 C45 C46 79.5(3) . . . . ?
C40 C39 C45 C46 -96.5(3) . . . . ?
C38 C39 C45 C52 -155.9(2) . . . . ?
C40 C39 C45 C52 28.0(3) . . . . ?
C39 C45 C46 C47 31.7(4) . . . . ?
C52 C45 C46 C47 -93.2(3) . . . . ?
C39 C45 C46 C51 -153.3(2) . . . . ?
C52 C45 C46 C51 81.9(3) . . . . ?
C51 C46 C47 C48 -2.2(4) . . . . ?
C45 C46 C47 C48 172.9(3) . . . . ?
C46 C47 C48 C49 2.1(5) . . . . ?
C47 C48 C49 C50 -0.6(5) . . . . ?
C48 C49 C50 C51 -0.8(5) . . . . ?
C49 C50 C51 C46 0.6(4) . . . . ?
C47 C46 C51 C50 0.8(4) . . . . ?
C45 C46 C51 C50 -174.4(2) . . . . ?
C46 C45 C52 C53 -147.5(3) . . . . ?
C39 C45 C52 C53 87.8(3) . . . . ?
C46 C45 C52 C57 33.7(4) . . . . ?
C39 C45 C52 C57 -90.9(3) . . . . ?
C57 C52 C53 C54 2.4(5) . . . . ?
C45 C52 C53 C54 -176.4(3) . . . . ?
C52 C53 C54 C55 -0.8(5) . . . . ?
C53 C54 C55 C56 -0.6(5) . . . . ?
C54 C55 C56 C57 0.4(5) . . . . ?
C55 C56 C57 C52 1.3(5) . . . . ?
C53 C52 C57 C56 -2.7(5) . . . . ?
C45 C52 C57 C56 176.1(3) . . . . ?
C42 C43 C58 C59 99.9(3) . . . . ?
C38 C43 C58 C59 -77.8(3) . . . . ?
C42 C43 C58 C65 -26.8(4) . . . . ?
C38 C43 C58 C65 155.5(3) . . . . ?
C43 C58 C59 C64 145.8(3) . . . . ?
C65 C58 C59 C64 -86.6(3) . . . . ?
C43 C58 C59 C60 -33.1(4) . . . . ?
C65 C58 C59 C60 94.5(3) . . . . ?
C64 C59 C60 C61 0.6(4) . . . . ?
C58 C59 C60 C61 179.5(3) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C60 C61 C62 C63 -0.6(5) . . . . ?
C61 C62 C63 C64 0.9(5) . . . . ?
C60 C59 C64 C63 -0.2(4) . . . . ?
C58 C59 C64 C63 -179.2(3) . . . . ?
C62 C63 C64 C59 -0.5(5) . . . . ?
C59 C58 C65 C66 -34.8(4) . . . . ?
C43 C58 C65 C66 91.7(3) . . . . ?
C59 C58 C65 C70 144.2(3) . . . . ?
C43 C58 C65 C70 -89.2(3) . . . . ?
C70 C65 C66 C67 1.5(5) . . . . ?
C58 C65 C66 C67 -179.4(3) . . . . ?
C65 C66 C67 C68 -0.6(5) . . . . ?
C66 C67 C68 C69 -0.7(5) . . . . ?
C67 C68 C69 C70 1.1(5) . . . . ?
C68 C69 C70 C65 -0.2(5) . . . . ?
C66 C65 C70 C69 -1.2(5) . . . . ?
C58 C65 C70 C69 179.7(3) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TOBE029B
_database_code_depnum_ccdc_archive 'CCDC 1548626'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;

_audit_creation_date             2017-03-27T12:21:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C73 H56 Br N2 O5 Re S2'
_chemical_formula_sum            'C73 H56 Br N2 O5 Re S2'
_chemical_formula_weight         1371.42
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.7406(8)
_cell_length_b                   14.4781(5)
_cell_length_c                   19.8518(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5961.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1871
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.13
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2760

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_T_max  0.6655
_shelx_estimated_absorpt_T_min   0.446
_shelx_estimated_absorpt_T_max   0.848

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_number            59114
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.715
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_coverage         0.938
_reflns_number_total             14741
_reflns_number_gt                10550
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14741
_refine_ls_number_parameters     759
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3969 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(5)
_refine_diff_density_max         1.522
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.134

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8244(4) 0.5096(5) 0.6965(4) 0.0118(18) Uani 1 1 d . . . . .
C2 C 0.7793(4) 0.5539(5) 0.6501(4) 0.0094(18) Uani 1 1 d . . . . .
C3 C 0.6894(4) 0.5975(5) 0.5993(4) 0.0104(17) Uani 1 1 d . . . . .
H3 H 0.644848 0.6061 0.590345 0.012 Uiso 1 1 calc R U . . .
C4 C 0.7381(4) 0.6253(5) 0.5599(4) 0.0128(19) Uani 1 1 d . . . . .
H4 H 0.73443 0.656666 0.518063 0.015 Uiso 1 1 calc R U . . .
C5 C 0.6750(4) 0.5168(5) 0.7085(4) 0.0089(17) Uani 1 1 d . . . . .
C6 C 0.6460(4) 0.4318(5) 0.6976(4) 0.0100(17) Uani 1 1 d . . . . .
C7 C 0.6094(4) 0.3943(6) 0.7489(5) 0.015(2) Uani 1 1 d . . . . .
H7 H 0.589475 0.335738 0.742805 0.018 Uiso 1 1 calc R U . . .
C8 C 0.6014(5) 0.4410(6) 0.8088(4) 0.016(2) Uani 1 1 d . . . . .
C9 C 0.6303(4) 0.5277(6) 0.8177(4) 0.0146(19) Uani 1 1 d . . . . .
H9 H 0.623841 0.560064 0.858743 0.018 Uiso 1 1 calc R U . . .
C10 C 0.6679(4) 0.5667(5) 0.7683(4) 0.012(2) Uani 1 1 d . . . . .
C11 C 0.6519(4) 0.3827(5) 0.6297(4) 0.0137(19) Uani 1 1 d . . . . .
H11 H 0.693434 0.404317 0.60971 0.016 Uiso 1 1 calc R U . . .
C12 C 0.5993(4) 0.4135(5) 0.5810(4) 0.015(2) Uani 1 1 d . . . . .
C13 C 0.6140(5) 0.4194(6) 0.5121(5) 0.025(2) Uani 1 1 d . . . . .
H13 H 0.656002 0.403846 0.496655 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5674(6) 0.4477(7) 0.4668(5) 0.031(3) Uani 1 1 d . . . . .
H14 H 0.577689 0.45105 0.420257 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5065(6) 0.4712(6) 0.4880(5) 0.035(3) Uani 1 1 d . . . . .
H15 H 0.474806 0.490662 0.456537 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4927(6) 0.4661(7) 0.5541(5) 0.035(3) Uani 1 1 d . . . . .
H16 H 0.450498 0.481532 0.568843 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5383(5) 0.4390(7) 0.6015(5) 0.026(2) Uani 1 1 d . . . . .
H17 H 0.527374 0.437963 0.647985 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6580(5) 0.2784(6) 0.6365(4) 0.019(2) Uani 1 1 d . . . . .
C19 C 0.6079(5) 0.2186(6) 0.6223(5) 0.029(3) Uani 1 1 d . . . . .
H19 H 0.56644 0.241896 0.61108 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6187(6) 0.1243(7) 0.6246(5) 0.038(3) Uani 1 1 d . . . . .
H20 H 0.584466 0.082697 0.61516 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6784(8) 0.0905(8) 0.6405(6) 0.047(4) Uani 1 1 d . . . . .
H21 H 0.685796 0.025793 0.639694 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7268(7) 0.1480(7) 0.6571(5) 0.044(3) Uani 1 1 d . . . . .
H22 H 0.767487 0.123489 0.669925 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7177(6) 0.2426(7) 0.6557(5) 0.029(3) Uani 1 1 d . . . . .
H23 H 0.751924 0.282967 0.667836 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5416(5) 0.3189(6) 0.8594(5) 0.029(3) Uani 1 1 d . . . . .
H24A H 0.5118 0.314509 0.821166 0.044 Uiso 1 1 calc R U . . .
H24B H 0.518513 0.304372 0.901133 0.044 Uiso 1 1 calc R U . . .
H24C H 0.577016 0.274937 0.853155 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7010(4) 0.6609(5) 0.7789(6) 0.0153(17) Uani 1 1 d . . . . .
H25 H 0.739496 0.660981 0.748569 0.018 Uiso 1 1 calc R U . . .
C26 C 0.6579(5) 0.7417(5) 0.7549(4) 0.0157(19) Uani 1 1 d . . . . .
C27 C 0.5996(5) 0.7321(6) 0.7230(4) 0.019(2) Uani 1 1 d . . . . .
H27 H 0.582978 0.671915 0.71491 0.022 Uiso 1 1 calc R U . . .
C28 C 0.5646(5) 0.8082(6) 0.7025(4) 0.023(2) Uani 1 1 d . . . . .
H28 H 0.524031 0.800416 0.68093 0.028 Uiso 1 1 calc R U . . .
C29 C 0.5889(5) 0.8963(6) 0.7136(5) 0.028(2) Uani 1 1 d . . . . .
H29 H 0.56525 0.948895 0.699139 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6473(5) 0.9075(6) 0.7454(5) 0.027(2) Uani 1 1 d . . . . .
H30 H 0.663538 0.967827 0.753576 0.033 Uiso 1 1 calc R U . . .
C31 C 0.6823(5) 0.8309(5) 0.7655(4) 0.018(2) Uani 1 1 d . . . . .
H31 H 0.723069 0.838714 0.786578 0.021 Uiso 1 1 calc R U . . .
C32 C 0.7265(5) 0.6743(5) 0.8485(4) 0.014(2) Uani 1 1 d . . . . .
C33 C 0.7914(5) 0.6629(6) 0.8616(5) 0.026(2) Uani 1 1 d . . . . .
H33 H 0.819881 0.647471 0.825854 0.031 Uiso 1 1 calc R U . . .
C34 C 0.8155(5) 0.6736(6) 0.9262(5) 0.030(3) Uani 1 1 d . . . . .
H34 H 0.860326 0.665319 0.934113 0.036 Uiso 1 1 calc R U . . .
C35 C 0.7761(6) 0.6958(6) 0.9784(5) 0.035(3) Uani 1 1 d . . . . .
H35 H 0.793135 0.702337 1.02256 0.042 Uiso 1 1 calc R U . . .
C36 C 0.7120(5) 0.7086(6) 0.9670(5) 0.024(2) Uani 1 1 d . . . . .
H36 H 0.684135 0.723456 1.003402 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6869(5) 0.7001(6) 0.9021(4) 0.020(2) Uani 1 1 d . . . . .
H37 H 0.642474 0.712008 0.894276 0.024 Uiso 1 1 calc R U . . .
C38 C 0.8577(4) 0.6270(5) 0.5683(4) 0.0103(18) Uani 1 1 d . . . . .
C39 C 0.8918(4) 0.5696(6) 0.5242(4) 0.0128(19) Uani 1 1 d . . . . .
C40 C 0.9522(4) 0.5957(6) 0.5054(4) 0.0152(18) Uani 1 1 d . . . . .
H40 H 0.976466 0.557046 0.476145 0.018 Uiso 1 1 calc R U . . .
C41 C 0.9791(4) 0.6780(6) 0.5282(4) 0.0142(19) Uani 1 1 d . . . . .
C42 C 0.9424(4) 0.7370(6) 0.5688(4) 0.0144(19) Uani 1 1 d . . . . .
H42 H 0.960153 0.79431 0.582998 0.017 Uiso 1 1 calc R U . . .
C43 C 0.8806(4) 0.7132(6) 0.5887(4) 0.0137(19) Uani 1 1 d . . . . .
C44 C 0.8579(4) 0.4870(6) 0.4919(4) 0.017(2) Uani 1 1 d . . . . .
H44 H 0.831006 0.457468 0.527803 0.021 Uiso 1 1 calc R U . . .
C45 C 0.8121(5) 0.5174(7) 0.4364(4) 0.020(2) Uani 1 1 d . . . . .
C46 C 0.7630(5) 0.4586(7) 0.4153(5) 0.022(2) Uani 1 1 d . . . . .
H46 H 0.758578 0.399531 0.43566 0.026 Uiso 1 1 calc R U . . .
C47 C 0.7205(5) 0.4850(7) 0.3655(5) 0.029(3) Uani 1 1 d . . . . .
H47 H 0.6874 0.443745 0.351784 0.035 Uiso 1 1 calc R U . . .
C48 C 0.7255(5) 0.5695(8) 0.3354(5) 0.034(3) Uani 1 1 d . . . . .
H48 H 0.695428 0.587746 0.301882 0.041 Uiso 1 1 calc R U . . .
C49 C 0.7748(5) 0.6281(7) 0.3543(5) 0.029(2) Uani 1 1 d . . . . .
H49 H 0.779603 0.686277 0.332707 0.035 Uiso 1 1 calc R U . . .
C50 C 0.8172(5) 0.6024(7) 0.4045(5) 0.020(2) Uani 1 1 d . . . . .
H50 H 0.850492 0.64378 0.41759 0.024 Uiso 1 1 calc R U . . .
C51 C 0.9056(5) 0.4136(5) 0.4671(4) 0.0166(19) Uani 1 1 d . . . . .
C52 C 0.9270(4) 0.4101(6) 0.4010(5) 0.019(2) Uani 1 1 d . . . . .
H52 H 0.911741 0.453965 0.369202 0.023 Uiso 1 1 calc R U . . .
C53 C 0.9709(5) 0.3423(6) 0.3809(5) 0.023(2) Uani 1 1 d . . . . .
H53 H 0.98581 0.340721 0.335656 0.027 Uiso 1 1 calc R U . . .
C54 C 0.9927(5) 0.2773(7) 0.4268(5) 0.032(3) Uani 1 1 d . . . . .
H54 H 1.021811 0.230373 0.412787 0.039 Uiso 1 1 calc R U . . .
C55 C 0.9721(6) 0.2807(7) 0.4927(5) 0.036(3) Uani 1 1 d . . . . .
H55 H 0.987595 0.236847 0.524358 0.043 Uiso 1 1 calc R U . . .
C56 C 0.9285(5) 0.3484(7) 0.5131(5) 0.030(3) Uani 1 1 d . . . . .
H56 H 0.914291 0.350217 0.558595 0.036 Uiso 1 1 calc R U . . .
C57 C 1.0687(5) 0.7812(6) 0.5270(4) 0.019(2) Uani 1 1 d . . . . .
H57A H 1.043475 0.834032 0.510852 0.029 Uiso 1 1 calc R U . . .
H57B H 1.112532 0.784799 0.508896 0.029 Uiso 1 1 calc R U . . .
H57C H 1.070342 0.782393 0.576368 0.029 Uiso 1 1 calc R U . . .
C58 C 0.8365(4) 0.7823(5) 0.6249(4) 0.0138(19) Uani 1 1 d . . . . .
H58 H 0.806016 0.745575 0.653218 0.017 Uiso 1 1 calc R U . . .
C59 C 0.7962(5) 0.8323(6) 0.5721(5) 0.018(2) Uani 1 1 d . . . . .
C60 C 0.8231(5) 0.8638(7) 0.5122(5) 0.026(2) Uani 1 1 d . . . . .
H60 H 0.86755 0.853359 0.503499 0.031 Uiso 1 1 calc R U . . .
C61 C 0.7860(6) 0.9103(7) 0.4650(6) 0.036(3) Uani 1 1 d . . . . .
H61 H 0.805789 0.933269 0.425243 0.043 Uiso 1 1 calc R U . . .
C62 C 0.7213(6) 0.9236(7) 0.4749(5) 0.038(3) Uani 1 1 d . . . . .
H62 H 0.695745 0.953767 0.44185 0.046 Uiso 1 1 calc R U . . .
C63 C 0.6933(5) 0.8913(6) 0.5355(5) 0.027(2) Uani 1 1 d . . . . .
H63 H 0.648604 0.900253 0.543712 0.033 Uiso 1 1 calc R U . . .
C64 C 0.7306(5) 0.8472(5) 0.5823(5) 0.018(2) Uani 1 1 d . . . . .
H64 H 0.711182 0.826248 0.622818 0.021 Uiso 1 1 calc R U . . .
C65 C 0.8736(4) 0.8474(6) 0.6728(4) 0.015(2) Uani 1 1 d . . . . .
C66 C 0.8677(5) 0.9430(6) 0.6680(5) 0.020(2) Uani 1 1 d . . . . .
H66 H 0.840859 0.969971 0.6345 0.023 Uiso 1 1 calc R U . . .
C67 C 0.9016(5) 0.9985(6) 0.7130(5) 0.027(2) Uani 1 1 d . . . . .
H67 H 0.899223 1.063779 0.708649 0.032 Uiso 1 1 calc R U . . .
C68 C 0.9387(5) 0.9610(6) 0.7637(4) 0.026(2) Uani 1 1 d . . . . .
H68 H 0.96114 0.999422 0.79455 0.031 Uiso 1 1 calc R U . . .
C69 C 0.9423(5) 0.8652(6) 0.7685(5) 0.027(3) Uani 1 1 d . . . . .
H69 H 0.968064 0.838162 0.802836 0.033 Uiso 1 1 calc R U . . .
C70 C 0.9090(5) 0.8087(6) 0.7242(4) 0.022(2) Uani 1 1 d . . . . .
H70 H 0.910609 0.743456 0.729325 0.026 Uiso 1 1 calc R U . . .
C71 C 0.8960(5) 0.2976(7) 0.8419(5) 0.023(2) Uani 1 1 d . . . . .
C72 C 1.0041(4) 0.3869(5) 0.7861(7) 0.0218(18) Uani 1 1 d . . . . .
C73 C 0.9167(4) 0.4754(6) 0.8609(5) 0.019(2) Uani 1 1 d . . . . .
N1 N 0.7149(3) 0.5547(4) 0.6548(3) 0.0102(15) Uani 1 1 d . . . . .
N2 N 0.7945(3) 0.5997(4) 0.5916(3) 0.0119(15) Uani 1 1 d . . . . .
O1 O 0.8835(3) 0.2356(5) 0.8767(4) 0.0296(18) Uani 1 1 d . . . . .
O2 O 1.0598(3) 0.3825(4) 0.7879(5) 0.0282(15) Uani 1 1 d . . . . .
O3 O 0.9203(3) 0.5154(5) 0.9112(3) 0.0307(18) Uani 1 1 d . . . . .
O4 O 1.0390(3) 0.6976(4) 0.5052(3) 0.0185(14) Uani 1 1 d . . . . .
O5 O 0.5668(3) 0.4101(4) 0.8632(3) 0.0207(15) Uani 1 1 d . . . . .
S1 S 0.79866(11) 0.43464(15) 0.75670(11) 0.0162(5) Uani 1 1 d . . . . .
S2 S 0.90564(12) 0.52185(16) 0.69488(12) 0.0182(5) Uani 1 1 d . . . . .
Br1 Br 0.90844(6) 0.27374(7) 0.68745(5) 0.0281(3) Uani 1 1 d . . . . .
Re1 Re 0.91193(2) 0.39965(2) 0.78298(2) 0.01567(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.461(11) . ?
C1 S2 1.694(9) . ?
C1 S1 1.700(8) . ?
C2 N1 1.339(11) . ?
C2 N2 1.374(10) . ?
C3 C4 1.338(12) . ?
C3 N1 1.370(10) . ?
C3 H3 0.95 . ?
C4 N2 1.379(10) . ?
C4 H4 0.95 . ?
C5 C6 1.387(11) . ?
C5 C10 1.396(11) . ?
C5 N1 1.458(10) . ?
C6 C7 1.382(12) . ?
C6 C11 1.528(11) . ?
C7 C8 1.378(11) . ?
C7 H7 0.95 . ?
C8 O5 1.371(10) . ?
C8 C9 1.402(12) . ?
C9 C10 1.374(11) . ?
C9 H9 0.95 . ?
C10 C25 1.542(10) . ?
C11 C18 1.521(11) . ?
C11 C12 1.523(12) . ?
C11 H11 1 . ?
C12 C17 1.380(13) . ?
C12 C13 1.404(12) . ?
C13 C14 1.383(14) . ?
C13 H13 0.95 . ?
C14 C15 1.373(15) . ?
C14 H14 0.95 . ?
C15 C16 1.345(14) . ?
C15 H15 0.95 . ?
C16 C17 1.390(14) . ?
C16 H16 0.95 . ?
C17 H17 0.95 . ?
C18 C19 1.383(13) . ?
C18 C23 1.396(14) . ?
C19 C20 1.384(13) . ?
C19 H19 0.95 . ?
C20 C21 1.367(18) . ?
C20 H20 0.95 . ?
C21 C22 1.345(18) . ?
C21 H21 0.95 . ?
C22 C23 1.382(13) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C24 O5 1.423(10) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C32 1.493(13) . ?
C25 C26 1.548(11) . ?
C25 H25 1 . ?
C26 C27 1.372(13) . ?
C26 C31 1.403(11) . ?
C27 C28 1.382(12) . ?
C27 H27 0.95 . ?
C28 C29 1.390(12) . ?
C28 H28 0.95 . ?
C29 C30 1.374(14) . ?
C29 H29 0.95 . ?
C30 C31 1.386(12) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C33 1.380(13) . ?
C32 C37 1.395(12) . ?
C33 C34 1.385(13) . ?
C33 H33 0.95 . ?
C34 C35 1.359(15) . ?
C34 H34 0.95 . ?
C35 C36 1.362(15) . ?
C35 H35 0.95 . ?
C36 C37 1.394(12) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C43 1.395(11) . ?
C38 C39 1.399(11) . ?
C38 N2 1.445(10) . ?
C39 C40 1.362(12) . ?
C39 C44 1.528(12) . ?
C40 C41 1.391(12) . ?
C40 H40 0.95 . ?
C41 O4 1.354(10) . ?
C41 C42 1.402(11) . ?
C42 C43 1.385(12) . ?
C42 H42 0.95 . ?
C43 C58 1.533(11) . ?
C44 C45 1.521(12) . ?
C44 C51 1.534(12) . ?
C44 H44 1 . ?
C45 C50 1.388(13) . ?
C45 C46 1.392(13) . ?
C46 C47 1.378(13) . ?
C46 H46 0.95 . ?
C47 C48 1.365(14) . ?
C47 H47 0.95 . ?
C48 C49 1.381(15) . ?
C48 H48 0.95 . ?
C49 C50 1.380(13) . ?
C49 H49 0.95 . ?
C50 H50 0.95 . ?
C51 C52 1.386(12) . ?
C51 C56 1.397(12) . ?
C52 C53 1.397(12) . ?
C52 H52 0.95 . ?
C53 C54 1.386(13) . ?
C53 H53 0.95 . ?
C54 C55 1.378(14) . ?
C54 H54 0.95 . ?
C55 C56 1.393(14) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C57 O4 1.425(9) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 C59 1.522(11) . ?
C58 C65 1.545(12) . ?
C58 H58 1 . ?
C59 C60 1.391(12) . ?
C59 C64 1.392(12) . ?
C60 C61 1.386(13) . ?
C60 H60 0.95 . ?
C61 C62 1.371(16) . ?
C61 H61 0.95 . ?
C62 C63 1.415(14) . ?
C62 H62 0.95 . ?
C63 C64 1.365(13) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 C70 1.377(12) . ?
C65 C66 1.394(11) . ?
C66 C67 1.393(13) . ?
C66 H66 0.95 . ?
C67 C68 1.378(13) . ?
C67 H67 0.95 . ?
C68 C69 1.391(12) . ?
C68 H68 0.95 . ?
C69 C70 1.386(12) . ?
C69 H69 0.95 . ?
C70 H70 0.95 . ?
C71 O1 1.161(11) . ?
C71 Re1 1.914(10) . ?
C72 O2 1.158(9) . ?
C72 Re1 1.922(8) . ?
C73 O3 1.158(11) . ?
C73 Re1 1.899(10) . ?
S1 Re1 2.459(2) . ?
S2 Re1 2.491(2) . ?
Br1 Re1 2.6315(11) . ?

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
C2 C1 S2 125.3(6) . . ?
C2 C1 S1 121.5(6) . . ?
S2 C1 S1 113.1(5) . . ?
N1 C2 N2 106.4(7) . . ?
N1 C2 C1 126.7(7) . . ?
N2 C2 C1 126.8(8) . . ?
C4 C3 N1 108.4(8) . . ?
C4 C3 H3 125.8 . . ?
N1 C3 H3 125.8 . . ?
C3 C4 N2 107.0(7) . . ?
C3 C4 H4 126.5 . . ?
N2 C4 H4 126.5 . . ?
C6 C5 C10 123.1(7) . . ?
C6 C5 N1 117.7(7) . . ?
C10 C5 N1 119.2(7) . . ?
C7 C6 C5 118.2(7) . . ?
C7 C6 C11 120.7(7) . . ?
C5 C6 C11 121.1(7) . . ?
C8 C7 C6 120.6(8) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O5 C8 C7 125.6(8) . . ?
O5 C8 C9 114.6(7) . . ?
C7 C8 C9 119.8(8) . . ?
C10 C9 C8 121.4(8) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C5 117.0(7) . . ?
C9 C10 C25 121.2(8) . . ?
C5 C10 C25 121.8(8) . . ?
C18 C11 C12 114.0(7) . . ?
C18 C11 C6 113.0(7) . . ?
C12 C11 C6 111.5(7) . . ?
C18 C11 H11 105.8 . . ?
C12 C11 H11 105.8 . . ?
C6 C11 H11 105.8 . . ?
C17 C12 C13 118.0(9) . . ?
C17 C12 C11 123.2(8) . . ?
C13 C12 C11 118.7(8) . . ?
C14 C13 C12 120.0(10) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C15 C14 C13 121.2(10) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 118.7(10) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 122.1(11) . . ?
C15 C16 H16 119 . . ?
C17 C16 H16 119 . . ?
C12 C17 C16 120.0(9) . . ?
C12 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C19 C18 C23 119.4(9) . . ?
C19 C18 C11 122.7(9) . . ?
C23 C18 C11 117.9(9) . . ?
C18 C19 C20 119.3(11) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 120.5(11) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.7(11) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.4(12) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 119.6(11) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
O5 C24 H24A 109.5 . . ?
O5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C25 C10 113.6(8) . . ?
C32 C25 C26 113.0(7) . . ?
C10 C25 C26 111.6(7) . . ?
C32 C25 H25 105.9 . . ?
C10 C25 H25 105.9 . . ?
C26 C25 H25 105.9 . . ?
C27 C26 C31 118.8(8) . . ?
C27 C26 C25 125.1(7) . . ?
C31 C26 C25 116.2(8) . . ?
C26 C27 C28 121.2(8) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 119.6(10) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.1(9) . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C31 120.0(9) . . ?
C29 C30 H30 120 . . ?
C31 C30 H30 120 . . ?
C30 C31 C26 120.3(9) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C33 C32 C37 117.6(9) . . ?
C33 C32 C25 120.3(9) . . ?
C37 C32 C25 122.1(8) . . ?
C32 C33 C34 120.9(10) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 121.0(10) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.5(9) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 120.4(10) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 120.5(10) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?
C43 C38 C39 122.8(8) . . ?
C43 C38 N2 117.5(7) . . ?
C39 C38 N2 119.7(7) . . ?
C40 C39 C38 118.2(8) . . ?
C40 C39 C44 121.7(8) . . ?
C38 C39 C44 119.7(8) . . ?
C39 C40 C41 121.2(8) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
O4 C41 C40 116.0(7) . . ?
O4 C41 C42 124.4(8) . . ?
C40 C41 C42 119.5(8) . . ?
C43 C42 C41 121.0(8) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C38 117.0(8) . . ?
C42 C43 C58 121.5(8) . . ?
C38 C43 C58 121.1(8) . . ?
C45 C44 C39 111.4(7) . . ?
C45 C44 C51 111.7(7) . . ?
C39 C44 C51 112.3(7) . . ?
C45 C44 H44 107 . . ?
C39 C44 H44 107 . . ?
C51 C44 H44 107 . . ?
C50 C45 C46 117.5(9) . . ?
C50 C45 C44 122.6(9) . . ?
C46 C45 C44 119.9(9) . . ?
C47 C46 C45 120.9(9) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C46 120.9(9) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.2(10) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C50 C49 C48 120.1(10) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C45 121.3(10) . . ?
C49 C50 H50 119.4 . . ?
C45 C50 H50 119.4 . . ?
C52 C51 C56 119.0(9) . . ?
C52 C51 C44 122.5(8) . . ?
C56 C51 C44 118.5(8) . . ?
C51 C52 C53 120.3(9) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 120.1(9) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.9(9) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.2(9) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 120.4(9) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
O4 C57 H57A 109.5 . . ?
O4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C43 108.4(7) . . ?
C59 C58 C65 114.1(7) . . ?
C43 C58 C65 112.9(7) . . ?
C59 C58 H58 107 . . ?
C43 C58 H58 107 . . ?
C65 C58 H58 107 . . ?
C60 C59 C64 117.7(9) . . ?
C60 C59 C58 121.5(9) . . ?
C64 C59 C58 120.8(8) . . ?
C61 C60 C59 120.9(10) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C62 C61 C60 121.0(11) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 118.5(10) . . ?
C61 C62 H62 120.8 . . ?
C63 C62 H62 120.8 . . ?
C64 C63 C62 120.0(10) . . ?
C64 C63 H63 120 . . ?
C62 C63 H63 120 . . ?
C63 C64 C59 121.9(9) . . ?
C63 C64 H64 119.1 . . ?
C59 C64 H64 119.1 . . ?
C70 C65 C66 120.2(8) . . ?
C70 C65 C58 118.3(7) . . ?
C66 C65 C58 121.3(8) . . ?
C67 C66 C65 118.9(9) . . ?
C67 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C68 C67 C66 121.5(9) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C67 C68 C69 118.3(9) . . ?
C67 C68 H68 120.9 . . ?
C69 C68 H68 120.9 . . ?
C70 C69 C68 121.2(9) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C65 C70 C69 119.7(8) . . ?
C65 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
O1 C71 Re1 177.0(9) . . ?
O2 C72 Re1 177.6(7) . . ?
O3 C73 Re1 174.7(8) . . ?
C2 N1 C3 109.4(7) . . ?
C2 N1 C5 127.9(7) . . ?
C3 N1 C5 122.6(7) . . ?
C2 N2 C4 108.7(7) . . ?
C2 N2 C38 127.6(7) . . ?
C4 N2 C38 123.4(7) . . ?
C41 O4 C57 118.2(7) . . ?
C8 O5 C24 116.9(7) . . ?
C1 S1 Re1 88.9(3) . . ?
C1 S2 Re1 87.9(3) . . ?
C73 Re1 C71 87.5(4) . . ?
C73 Re1 C72 88.7(5) . . ?
C71 Re1 C72 94.5(4) . . ?
C73 Re1 S1 95.9(3) . . ?
C71 Re1 S1 97.1(3) . . ?
C72 Re1 S1 167.7(4) . . ?
C73 Re1 S2 99.5(3) . . ?
C71 Re1 S2 165.6(3) . . ?
C72 Re1 S2 98.2(3) . . ?
S1 Re1 S2 69.80(8) . . ?
C73 Re1 Br1 171.4(3) . . ?
C71 Re1 Br1 84.3(3) . . ?
C72 Re1 Br1 89.1(4) . . ?
S1 Re1 Br1 87.91(6) . . ?
S2 Re1 Br1 89.12(6) . . ?

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
S2 C1 C2 N1 -171.4(6) . . . . ?
S1 C1 C2 N1 11.5(12) . . . . ?
S2 C1 C2 N2 11.6(12) . . . . ?
S1 C1 C2 N2 -165.4(6) . . . . ?
N1 C3 C4 N2 -0.3(9) . . . . ?
C10 C5 C6 C7 -1.1(13) . . . . ?
N1 C5 C6 C7 178.4(7) . . . . ?
C10 C5 C6 C11 176.2(8) . . . . ?
N1 C5 C6 C11 -4.3(12) . . . . ?
C5 C6 C7 C8 0.7(13) . . . . ?
C11 C6 C7 C8 -176.5(8) . . . . ?
C6 C7 C8 O5 -179.2(8) . . . . ?
C6 C7 C8 C9 0.4(14) . . . . ?
O5 C8 C9 C10 178.3(8) . . . . ?
C7 C8 C9 C10 -1.3(14) . . . . ?
C8 C9 C10 C5 1.0(13) . . . . ?
C8 C9 C10 C25 -178.5(8) . . . . ?
C6 C5 C10 C9 0.2(12) . . . . ?
N1 C5 C10 C9 -179.3(7) . . . . ?
C6 C5 C10 C25 179.7(8) . . . . ?
N1 C5 C10 C25 0.2(11) . . . . ?
C7 C6 C11 C18 -39.9(11) . . . . ?
C5 C6 C11 C18 143.0(8) . . . . ?
C7 C6 C11 C12 90.1(9) . . . . ?
C5 C6 C11 C12 -87.1(10) . . . . ?
C18 C11 C12 C17 97.1(10) . . . . ?
C6 C11 C12 C17 -32.3(11) . . . . ?
C18 C11 C12 C13 -85.1(10) . . . . ?
C6 C11 C12 C13 145.4(8) . . . . ?
C17 C12 C13 C14 -1.7(13) . . . . ?
C11 C12 C13 C14 -179.5(8) . . . . ?
C12 C13 C14 C15 0.5(15) . . . . ?
C13 C14 C15 C16 0.0(16) . . . . ?
C14 C15 C16 C17 0.8(17) . . . . ?
C13 C12 C17 C16 2.4(14) . . . . ?
C11 C12 C17 C16 -179.8(8) . . . . ?
C15 C16 C17 C12 -2.0(16) . . . . ?
C12 C11 C18 C19 -23.7(12) . . . . ?
C6 C11 C18 C19 105.0(10) . . . . ?
C12 C11 C18 C23 154.2(8) . . . . ?
C6 C11 C18 C23 -77.1(10) . . . . ?
C23 C18 C19 C20 -2.8(14) . . . . ?
C11 C18 C19 C20 175.1(9) . . . . ?
C18 C19 C20 C21 -0.3(16) . . . . ?
C19 C20 C21 C22 3.1(18) . . . . ?
C20 C21 C22 C23 -2.8(18) . . . . ?
C21 C22 C23 C18 -0.4(16) . . . . ?
C19 C18 C23 C22 3.2(14) . . . . ?
C11 C18 C23 C22 -174.8(9) . . . . ?
C9 C10 C25 C32 38.4(11) . . . . ?
C5 C10 C25 C32 -141.0(8) . . . . ?
C9 C10 C25 C26 -90.8(11) . . . . ?
C5 C10 C25 C26 89.7(9) . . . . ?
C32 C25 C26 C27 -134.5(9) . . . . ?
C10 C25 C26 C27 -5.0(13) . . . . ?
C32 C25 C26 C31 47.4(10) . . . . ?
C10 C25 C26 C31 177.0(8) . . . . ?
C31 C26 C27 C28 -1.1(13) . . . . ?
C25 C26 C27 C28 -179.1(9) . . . . ?
C26 C27 C28 C29 0.7(14) . . . . ?
C27 C28 C29 C30 -0.6(14) . . . . ?
C28 C29 C30 C31 1.0(15) . . . . ?
C29 C30 C31 C26 -1.4(14) . . . . ?
C27 C26 C31 C30 1.5(13) . . . . ?
C25 C26 C31 C30 179.7(9) . . . . ?
C10 C25 C32 C33 101.1(9) . . . . ?
C26 C25 C32 C33 -130.3(8) . . . . ?
C10 C25 C32 C37 -80.1(9) . . . . ?
C26 C25 C32 C37 48.4(11) . . . . ?
C37 C32 C33 C34 2.3(13) . . . . ?
C25 C32 C33 C34 -178.9(8) . . . . ?
C32 C33 C34 C35 -0.1(15) . . . . ?
C33 C34 C35 C36 -0.7(15) . . . . ?
C34 C35 C36 C37 -0.7(15) . . . . ?
C35 C36 C37 C32 2.9(14) . . . . ?
C33 C32 C37 C36 -3.6(13) . . . . ?
C25 C32 C37 C36 177.6(8) . . . . ?
C43 C38 C39 C40 6.0(12) . . . . ?
N2 C38 C39 C40 -177.5(7) . . . . ?
C43 C38 C39 C44 -166.4(8) . . . . ?
N2 C38 C39 C44 10.1(11) . . . . ?
C38 C39 C40 C41 -1.2(12) . . . . ?
C44 C39 C40 C41 171.0(8) . . . . ?
C39 C40 C41 O4 -178.9(8) . . . . ?
C39 C40 C41 C42 -2.8(12) . . . . ?
O4 C41 C42 C43 178.1(8) . . . . ?
C40 C41 C42 C43 2.4(12) . . . . ?
C41 C42 C43 C38 2.1(12) . . . . ?
C41 C42 C43 C58 -171.4(7) . . . . ?
C39 C38 C43 C42 -6.3(12) . . . . ?
N2 C38 C43 C42 177.1(7) . . . . ?
C39 C38 C43 C58 167.2(7) . . . . ?
N2 C38 C43 C58 -9.4(11) . . . . ?
C40 C39 C44 C45 -97.5(10) . . . . ?
C38 C39 C44 C45 74.6(10) . . . . ?
C40 C39 C44 C51 28.8(11) . . . . ?
C38 C39 C44 C51 -159.1(7) . . . . ?
C39 C44 C45 C50 20.3(12) . . . . ?
C51 C44 C45 C50 -106.3(10) . . . . ?
C39 C44 C45 C46 -160.1(8) . . . . ?
C51 C44 C45 C46 73.3(11) . . . . ?
C50 C45 C46 C47 -0.9(14) . . . . ?
C44 C45 C46 C47 179.5(8) . . . . ?
C45 C46 C47 C48 -0.1(15) . . . . ?
C46 C47 C48 C49 1.6(15) . . . . ?
C47 C48 C49 C50 -2.1(15) . . . . ?
C48 C49 C50 C45 1.0(15) . . . . ?
C46 C45 C50 C49 0.5(14) . . . . ?
C44 C45 C50 C49 -179.9(9) . . . . ?
C45 C44 C51 C52 30.5(12) . . . . ?
C39 C44 C51 C52 -95.5(10) . . . . ?
C45 C44 C51 C56 -149.8(9) . . . . ?
C39 C44 C51 C56 84.1(10) . . . . ?
C56 C51 C52 C53 -0.1(14) . . . . ?
C44 C51 C52 C53 179.5(8) . . . . ?
C51 C52 C53 C54 0.9(14) . . . . ?
C52 C53 C54 C55 -1.4(15) . . . . ?
C53 C54 C55 C56 1.1(17) . . . . ?
C54 C55 C56 C51 -0.4(16) . . . . ?
C52 C51 C56 C55 -0.2(15) . . . . ?
C44 C51 C56 C55 -179.8(9) . . . . ?
C42 C43 C58 C59 92.1(10) . . . . ?
C38 C43 C58 C59 -81.1(9) . . . . ?
C42 C43 C58 C65 -35.4(11) . . . . ?
C38 C43 C58 C65 151.4(8) . . . . ?
C43 C58 C59 C60 -43.2(11) . . . . ?
C65 C58 C59 C60 83.6(10) . . . . ?
C43 C58 C59 C64 136.4(8) . . . . ?
C65 C58 C59 C64 -96.9(10) . . . . ?
C64 C59 C60 C61 1.3(14) . . . . ?
C58 C59 C60 C61 -179.1(9) . . . . ?
C59 C60 C61 C62 -2.4(16) . . . . ?
C60 C61 C62 C63 2.0(16) . . . . ?
C61 C62 C63 C64 -0.6(14) . . . . ?
C62 C63 C64 C59 -0.3(14) . . . . ?
C60 C59 C64 C63 0.0(13) . . . . ?
C58 C59 C64 C63 -179.6(8) . . . . ?
C59 C58 C65 C70 177.0(8) . . . . ?
C43 C58 C65 C70 -58.7(11) . . . . ?
C59 C58 C65 C66 2.0(12) . . . . ?
C43 C58 C65 C66 126.4(9) . . . . ?
C70 C65 C66 C67 4.4(14) . . . . ?
C58 C65 C66 C67 179.3(8) . . . . ?
C65 C66 C67 C68 -2.7(15) . . . . ?
C66 C67 C68 C69 0.9(15) . . . . ?
C67 C68 C69 C70 -0.8(15) . . . . ?
C66 C65 C70 C69 -4.3(14) . . . . ?
C58 C65 C70 C69 -179.3(8) . . . . ?
C68 C69 C70 C65 2.5(15) . . . . ?
N2 C2 N1 C3 1.8(8) . . . . ?
C1 C2 N1 C3 -175.7(7) . . . . ?
N2 C2 N1 C5 -178.6(7) . . . . ?
C1 C2 N1 C5 4.0(13) . . . . ?
C4 C3 N1 C2 -1.0(9) . . . . ?
C4 C3 N1 C5 179.4(7) . . . . ?
C6 C5 N1 C2 -100.5(10) . . . . ?
C10 C5 N1 C2 79.0(10) . . . . ?
C6 C5 N1 C3 79.1(10) . . . . ?
C10 C5 N1 C3 -101.4(9) . . . . ?
N1 C2 N2 C4 -2.0(8) . . . . ?
C1 C2 N2 C4 175.5(8) . . . . ?
N1 C2 N2 C38 171.7(7) . . . . ?
C1 C2 N2 C38 -10.8(13) . . . . ?
C3 C4 N2 C2 1.4(9) . . . . ?
C3 C4 N2 C38 -172.6(7) . . . . ?
C43 C38 N2 C2 -88.5(10) . . . . ?
C39 C38 N2 C2 94.8(10) . . . . ?
C43 C38 N2 C4 84.3(10) . . . . ?
C39 C38 N2 C4 -92.4(10) . . . . ?
C40 C41 O4 C57 179.9(7) . . . . ?
C42 C41 O4 C57 4.0(12) . . . . ?
C7 C8 O5 C24 5.4(13) . . . . ?
C9 C8 O5 C24 -174.2(8) . . . . ?
C2 C1 S1 Re1 172.8(6) . . . . ?
S2 C1 S1 Re1 -4.6(4) . . . . ?
C2 C1 S2 Re1 -172.7(7) . . . . ?
S1 C1 S2 Re1 4.5(4) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NIHO21b
_database_code_depnum_ccdc_archive 'CCDC 1548628'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;

_audit_creation_date             2017-04-06T15:47:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C80 H70 Cl N2 O2 Ru S2, F6 P, 2(C3 H6 O), 0.6(H2 O)'
_chemical_formula_sum            'C86 H83.20 Cl F6 N2 O4.60 P Ru S2'
_chemical_formula_weight         1563.96

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.2889(15)
_cell_length_b                   18.8666(16)
_cell_length_c                   26.085(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.809(3)
_cell_angle_gamma                90
_cell_volume                     7497.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1976
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      21.32
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3248

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.8430
_exptl_absorpt_correction_T_max  0.9705
_shelx_estimated_absorpt_T_min   0.94
_shelx_estimated_absorpt_T_max   0.985

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_unetI/netI     0.1274
_diffrn_reflns_number            58064
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.492
_diffrn_reflns_theta_max         25.668
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             14215
_reflns_number_gt                8266
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+5.4720P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14215
_refine_ls_number_parameters     988
_refine_ls_number_restraints     158
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0753(3) 0.2742(2) 0.73204(18) 0.0136(10) Uani 1 1 d . . . . .
C2 C 0.0070(3) 0.2433(2) 0.76056(18) 0.0119(10) Uani 1 1 d . . . . .
C3 C -0.1108(3) 0.1825(2) 0.78086(17) 0.0144(10) Uani 1 1 d . . . . .
H3 H -0.161521 0.153214 0.778154 0.017 Uiso 1 1 calc R U . . .
C4 C -0.0753(3) 0.2141(2) 0.8237(2) 0.0166(11) Uani 1 1 d . . . . .
H4 H -0.096669 0.211428 0.856817 0.02 Uiso 1 1 calc R U . . .
C5 C -0.0737(3) 0.1752(2) 0.68855(17) 0.0129(10) Uani 1 1 d . . . . .
C6 C -0.1275(3) 0.2137(2) 0.65275(19) 0.0139(10) Uani 1 1 d . . . . .
C7 C -0.1366(3) 0.1905(2) 0.60210(18) 0.0179(11) Uani 1 1 d . . . . .
H7 H -0.173711 0.215297 0.577182 0.021 Uiso 1 1 calc R U . . .
C8 C -0.0910(3) 0.1306(2) 0.58792(19) 0.0193(11) Uani 1 1 d . . . . .
C9 C -0.0396(3) 0.0922(2) 0.62483(19) 0.0189(11) Uani 1 1 d . . . . .
H9 H -0.010037 0.050887 0.614695 0.023 Uiso 1 1 calc R U . . .
C10 C -0.0306(3) 0.1127(2) 0.67529(19) 0.0143(10) Uani 1 1 d . . . . .
C11 C -0.1534(4) 0.1349(3) 0.5015(2) 0.0379(15) Uani 1 1 d . . . . .
H11A H -0.213394 0.134859 0.512196 0.057 Uiso 1 1 calc R U . . .
H11B H -0.15201 0.108709 0.46916 0.057 Uiso 1 1 calc R U . . .
H11C H -0.134446 0.183868 0.496548 0.057 Uiso 1 1 calc R U . . .
C12 C 0.0147(3) 0.0656(2) 0.71690(19) 0.0199(12) Uani 1 1 d . . . . .
H12 H 0.052895 0.096768 0.74031 0.024 Uiso 1 1 calc R U . . .
C13 C -0.0547(3) 0.0334(2) 0.74868(19) 0.0189(11) Uani 1 1 d . . . . .
C14 C -0.0352(3) 0.0191(2) 0.8005(2) 0.0253(12) Uani 1 1 d . . . . .
H14 H 0.02281 0.026486 0.815622 0.03 Uiso 1 1 calc R U . . .
C15 C -0.0990(4) -0.0059(3) 0.8306(2) 0.0326(14) Uani 1 1 d . . . . .
H15 H -0.08438 -0.015746 0.865975 0.039 Uiso 1 1 calc R U . . .
C16 C -0.1832(4) -0.0165(2) 0.8095(2) 0.0291(13) Uani 1 1 d . . . . .
H16 H -0.227179 -0.032464 0.830459 0.035 Uiso 1 1 calc R U . . .
C17 C -0.2038(4) -0.0037(2) 0.7577(2) 0.0281(13) Uani 1 1 d . . . . .
H17 H -0.261809 -0.011662 0.742867 0.034 Uiso 1 1 calc R U . . .
C18 C -0.1397(3) 0.0207(2) 0.7274(2) 0.0216(12) Uani 1 1 d . . . . .
H18 H -0.154025 0.028873 0.691724 0.026 Uiso 1 1 calc R U . . .
C19 C 0.0737(3) 0.0100(2) 0.69509(19) 0.0190(11) Uani 1 1 d . . . . .
C20 C 0.1603(3) 0.0257(3) 0.6890(2) 0.0276(13) Uani 1 1 d . . . . .
H20 H 0.183252 0.070922 0.69889 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2145(4) -0.0245(3) 0.6683(2) 0.0366(15) Uani 1 1 d . . . . .
H21 H 0.274142 -0.013306 0.664375 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1818(4) -0.0903(3) 0.6535(2) 0.0339(14) Uani 1 1 d . . . . .
H22 H 0.218501 -0.124664 0.639597 0.041 Uiso 1 1 calc R U . . .
C23 C 0.0948(4) -0.1051(3) 0.6592(2) 0.0343(15) Uani 1 1 d . . . . .
H23 H 0.071675 -0.150047 0.648726 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0407(4) -0.0563(2) 0.6799(2) 0.0304(14) Uani 1 1 d . . . . .
H24 H -0.018953 -0.067722 0.683678 0.036 Uiso 1 1 calc R U . . .
C25 C -0.1810(3) 0.2764(2) 0.67084(18) 0.0157(11) Uani 1 1 d . . . . .
H25 H -0.139867 0.305201 0.694286 0.019 Uiso 1 1 calc R U . . .
C26 C -0.2538(3) 0.2516(2) 0.70282(18) 0.0153(10) Uani 1 1 d . . . . .
C27 C -0.2924(3) 0.1852(2) 0.6970(2) 0.0224(11) Uani 1 1 d . . . . .
H27 H -0.274369 0.153881 0.671344 0.027 Uiso 1 1 calc R U . . .
C28 C -0.3571(3) 0.1637(3) 0.7281(2) 0.0271(13) Uani 1 1 d . . . . .
H28 H -0.382894 0.118036 0.723598 0.033 Uiso 1 1 calc R U . . .
C29 C -0.3839(3) 0.2087(3) 0.7654(2) 0.0315(14) Uani 1 1 d . . . . .
H29 H -0.427574 0.193919 0.786911 0.038 Uiso 1 1 calc R U . . .
C30 C -0.3471(3) 0.2750(3) 0.7714(2) 0.0299(13) Uani 1 1 d . . . . .
H30 H -0.365866 0.306182 0.79694 0.036 Uiso 1 1 calc R U . . .
C31 C -0.2827(3) 0.2967(2) 0.7403(2) 0.0229(12) Uani 1 1 d . . . . .
H31 H -0.257998 0.342716 0.744637 0.028 Uiso 1 1 calc R U . . .
C32 C -0.2148(3) 0.3254(2) 0.62723(18) 0.0176(11) Uani 1 1 d . . . . .
C33 C -0.1589(3) 0.3761(2) 0.6089(2) 0.0230(12) Uani 1 1 d . . . . .
H33 H -0.099383 0.377922 0.622601 0.028 Uiso 1 1 calc R U . . .
C34 C -0.1888(4) 0.4240(3) 0.5710(2) 0.0310(14) Uani 1 1 d . . . . .
H34 H -0.15018 0.459102 0.559712 0.037 Uiso 1 1 calc R U . . .
C35 C -0.2745(4) 0.4208(3) 0.5497(2) 0.0330(14) Uani 1 1 d . . . . .
H35 H -0.295177 0.453535 0.523814 0.04 Uiso 1 1 calc R U . . .
C36 C -0.3296(4) 0.3697(3) 0.5663(2) 0.0327(14) Uani 1 1 d . . . . .
H36 H -0.38822 0.366462 0.551165 0.039 Uiso 1 1 calc R U . . .
C37 C -0.3006(3) 0.3229(3) 0.6049(2) 0.0252(12) Uani 1 1 d . . . . .
H37 H -0.33996 0.288468 0.616322 0.03 Uiso 1 1 calc R U . . .
C38 C 0.0442(3) 0.2985(2) 0.84868(17) 0.0131(10) Uani 1 1 d . . . . .
C39 C 0.0091(3) 0.3666(2) 0.85396(18) 0.0160(11) Uani 1 1 d . . . . .
C40 C 0.0447(3) 0.4081(2) 0.89496(19) 0.0214(12) Uani 1 1 d . . . . .
H40 H 0.020547 0.453595 0.900575 0.026 Uiso 1 1 calc R U . . .
C41 C 0.1134(3) 0.3843(2) 0.9270(2) 0.0254(13) Uani 1 1 d . . . . .
C42 C 0.1491(3) 0.3181(2) 0.91949(19) 0.0221(11) Uani 1 1 d . . . . .
H42 H 0.197855 0.302807 0.941667 0.026 Uiso 1 1 calc R U . . .
C43 C 0.1154(3) 0.2736(2) 0.88046(18) 0.0153(11) Uani 1 1 d . . . . .
C44 C 0.1241(5) 0.4945(3) 0.9723(3) 0.065(2) Uani 1 1 d . . . . .
H44A H 0.131131 0.52025 0.940238 0.097 Uiso 1 1 calc R U . . .
H44B H 0.160083 0.517066 1.00059 0.097 Uiso 1 1 calc R U . . .
H44C H 0.06234 0.495484 0.979622 0.097 Uiso 1 1 calc R U . . .
C45 C -0.0644(3) 0.3966(2) 0.81689(18) 0.0169(11) Uani 1 1 d . . . . .
H45 H -0.089335 0.355936 0.79587 0.02 Uiso 1 1 calc R U . . .
C46 C -0.1379(3) 0.4246(2) 0.84728(19) 0.0176(11) Uani 1 1 d . . . . .
C47 C -0.1996(3) 0.3777(3) 0.8631(2) 0.0264(13) Uani 1 1 d . . . . .
H47 H -0.195994 0.329054 0.854018 0.032 Uiso 1 1 calc R U . . .
C48 C -0.2668(3) 0.4000(3) 0.8922(2) 0.0302(13) Uani 1 1 d . . . . .
H48 H -0.308566 0.366662 0.902399 0.036 Uiso 1 1 calc R U . . .
C49 C -0.2734(4) 0.4701(3) 0.9062(2) 0.0318(14) Uani 1 1 d . . . . .
H49 H -0.319157 0.485516 0.926076 0.038 Uiso 1 1 calc R U . . .
C50 C -0.2117(3) 0.5176(3) 0.8908(2) 0.0252(13) Uani 1 1 d . . . . .
H50 H -0.215208 0.56607 0.900373 0.03 Uiso 1 1 calc R U . . .
C51 C -0.1448(3) 0.4957(2) 0.86138(19) 0.0231(12) Uani 1 1 d . . . . .
H51 H -0.103577 0.529268 0.850859 0.028 Uiso 1 1 calc R U . . .
C52 C -0.0315(3) 0.4508(2) 0.77895(19) 0.0177(11) Uani 1 1 d . . . . .
C53 C -0.0752(3) 0.4555(2) 0.7301(2) 0.0241(12) Uani 1 1 d . . . . .
H53 H -0.122192 0.423788 0.720965 0.029 Uiso 1 1 calc R U . . .
C54 C -0.0521(4) 0.5051(2) 0.6942(2) 0.0286(13) Uani 1 1 d . . . . .
H54 H -0.083742 0.507774 0.661343 0.034 Uiso 1 1 calc R U . . .
C55 C 0.0176(4) 0.5509(2) 0.7070(2) 0.0321(14) Uani 1 1 d . . . . .
H55 H 0.034278 0.584987 0.682847 0.039 Uiso 1 1 calc R U . . .
C56 C 0.0623(3) 0.5462(3) 0.7550(2) 0.0315(14) Uani 1 1 d . . . . .
H56 H 0.110225 0.577103 0.763869 0.038 Uiso 1 1 calc R U . . .
C57 C 0.0382(3) 0.4970(2) 0.7904(2) 0.0296(13) Uani 1 1 d . . . . .
H57 H 0.069991 0.494735 0.823219 0.035 Uiso 1 1 calc R U . . .
C58 C 0.1570(3) 0.2008(2) 0.87250(19) 0.0169(11) Uani 1 1 d . . . . .
H58 H 0.15057 0.191559 0.834625 0.02 Uiso 1 1 calc R U . . .
C59 C 0.2558(3) 0.2000(2) 0.8887(2) 0.0210(12) Uani 1 1 d . . . . .
C60 C 0.3163(3) 0.2109(2) 0.8524(2) 0.0309(14) Uani 1 1 d . . . . .
H60 H 0.297027 0.219809 0.817432 0.037 Uiso 1 1 calc R U . . .
C61 C 0.4062(4) 0.2086(3) 0.8684(3) 0.0468(19) Uani 1 1 d . . . . .
H61 H 0.447668 0.216736 0.843835 0.056 Uiso 1 1 calc R U . . .
C62 C 0.4356(4) 0.1950(3) 0.9182(3) 0.051(2) Uani 1 1 d . . . . .
H62 H 0.496787 0.193453 0.92811 0.062 Uiso 1 1 calc R U . . .
C63 C 0.3762(4) 0.1837(3) 0.9538(3) 0.0407(17) Uani 1 1 d . . . . .
H63 H 0.396293 0.174332 0.988557 0.049 Uiso 1 1 calc R U . . .
C64 C 0.2866(3) 0.1857(2) 0.9393(2) 0.0235(12) Uani 1 1 d . . . . .
H64 H 0.24597 0.177188 0.964246 0.028 Uiso 1 1 calc R U . . .
C65 C 0.1110(3) 0.1400(2) 0.89764(18) 0.0155(11) Uani 1 1 d . . . . .
C66 C 0.1438(3) 0.0715(2) 0.8913(2) 0.0224(12) Uani 1 1 d . . . . .
H66 H 0.191805 0.064243 0.87101 0.027 Uiso 1 1 calc R U . . .
C67 C 0.1063(3) 0.0141(2) 0.9145(2) 0.0259(13) Uani 1 1 d . . . . .
H67 H 0.129801 -0.032065 0.910982 0.031 Uiso 1 1 calc R U . . .
C68 C 0.0350(4) 0.0241(2) 0.9427(2) 0.0279(13) Uani 1 1 d . . . . .
H68 H 0.008265 -0.015461 0.957654 0.033 Uiso 1 1 calc R U . . .
C69 C 0.0025(3) 0.0909(2) 0.9493(2) 0.0249(12) Uani 1 1 d . . . . .
H69 H -0.046719 0.097515 0.968785 0.03 Uiso 1 1 calc R U . . .
C70 C 0.0415(3) 0.1491(2) 0.92763(19) 0.0217(12) Uani 1 1 d . . . . .
H70 H 0.020113 0.195472 0.933471 0.026 Uiso 1 1 calc R U . . .
C71 C 0.4471(3) 0.3272(3) 0.6943(2) 0.0378(15) Uani 1 1 d . . . . .
H71A H 0.494716 0.342858 0.674117 0.057 Uiso 1 1 calc R U . . .
H71B H 0.445442 0.275269 0.695061 0.057 Uiso 1 1 calc R U . . .
H71C H 0.457071 0.345358 0.729514 0.057 Uiso 1 1 calc R U . . .
C72 C 0.3612(3) 0.3549(3) 0.6702(2) 0.0240(12) Uani 1 1 d . . . . .
C73 C 0.3150(3) 0.4090(2) 0.6928(2) 0.0239(12) Uani 1 1 d . . . . .
H73 H 0.339307 0.431118 0.723464 0.029 Uiso 1 1 calc R U . . .
C74 C 0.2318(3) 0.4311(2) 0.66985(19) 0.0223(12) Uani 1 1 d . . . . .
H74 H 0.200668 0.466731 0.686516 0.027 Uiso 1 1 calc R U . . .
C75 C 0.1936(3) 0.4021(2) 0.6232(2) 0.0216(12) Uani 1 1 d . . . . .
C76 C 0.2431(3) 0.3486(3) 0.5997(2) 0.0278(13) Uani 1 1 d . . . . .
H76 H 0.221543 0.329416 0.567435 0.033 Uiso 1 1 calc R U . . .
C77 C 0.3224(3) 0.3240(3) 0.6236(2) 0.0288(12) Uani 1 1 d . . . . .
H77 H 0.35154 0.285839 0.608422 0.035 Uiso 1 1 calc R U . . .
C78 C 0.1068(3) 0.4295(2) 0.6000(2) 0.0236(12) Uani 1 1 d . . . . .
H78 H 0.067104 0.434519 0.628373 0.028 Uiso 1 1 calc R U . . .
C79 C 0.1194(4) 0.5036(3) 0.5772(3) 0.0486(18) Uani 1 1 d . . . . .
H79A H 0.14441 0.535477 0.60421 0.073 Uiso 1 1 calc R U . . .
H79B H 0.062569 0.52206 0.562975 0.073 Uiso 1 1 calc R U . . .
H79C H 0.159366 0.500417 0.549768 0.073 Uiso 1 1 calc R U . . .
C80 C 0.0613(3) 0.3814(3) 0.5592(2) 0.0340(14) Uani 1 1 d . . . . .
H80A H 0.098233 0.376426 0.530458 0.051 Uiso 1 1 calc R U . . .
H80B H 0.004696 0.40203 0.546752 0.051 Uiso 1 1 calc R U . . .
H80C H 0.051801 0.334613 0.574154 0.051 Uiso 1 1 calc R U . . .
N2 N -0.0024(2) 0.25115(17) 0.81119(15) 0.0135(9) Uani 1 1 d . . . . .
N1 N -0.0596(2) 0.20037(17) 0.74104(15) 0.0132(9) Uani 1 1 d . . . . .
S1 S 0.08670(9) 0.26162(7) 0.66904(5) 0.0265(3) Uani 1 1 d . . . . .
S2 S 0.15795(7) 0.32439(6) 0.75899(5) 0.0176(3) Uani 1 1 d . . . . .
Cl1 Cl 0.27987(9) 0.20553(6) 0.71038(7) 0.0414(4) Uani 1 1 d D . . . .
Ru1 Ru 0.22351(3) 0.31831(2) 0.68084(2) 0.01791(12) Uani 1 1 d . . . . .
O1 O -0.0965(2) 0.10224(17) 0.53989(13) 0.0273(9) Uani 1 1 d . . . . .
O2 O 0.1519(3) 0.42222(18) 0.96695(15) 0.0413(11) Uani 1 1 d . . . . .
O3 O 0.4899(4) 0.2712(3) 0.5605(3) 0.105(2) Uani 1 1 d D . . . .
C84 C 0.4819(5) 0.2082(4) 0.5447(3) 0.073(2) Uani 1 1 d D . . . .
C85 C 0.4147(5) 0.1914(4) 0.5026(3) 0.077(2) Uani 1 1 d D . . . .
H85A H 0.373084 0.230898 0.497988 0.115 Uiso 1 1 calc R U . . .
H85B H 0.383268 0.148298 0.511113 0.115 Uiso 1 1 calc R U . . .
H85C H 0.44304 0.183993 0.470707 0.115 Uiso 1 1 calc R U . . .
C86 C 0.5255(8) 0.1487(5) 0.5707(4) 0.139(5) Uani 1 1 d D . . . .
H86A H 0.552251 0.118898 0.545484 0.209 Uiso 1 1 calc R U . . .
H86B H 0.482597 0.120734 0.587964 0.209 Uiso 1 1 calc R U . . .
H86C H 0.571175 0.166007 0.596221 0.209 Uiso 1 1 calc R U . . .
O4 O 0.1973(7) 0.1632(5) 0.5654(4) 0.145(4) Uani 0.770(8) 1 d D U P A 1
C87 C 0.1423(8) 0.1307(6) 0.5327(5) 0.080(3) Uani 0.770(8) 1 d D U P A 1
C88 C 0.0813(7) 0.1745(6) 0.4968(5) 0.087(3) Uani 0.770(8) 1 d D U P A 1
H88A H 0.051289 0.143637 0.470733 0.13 Uiso 0.770(8) 1 calc R U P A 1
H88B H 0.115275 0.210381 0.479954 0.13 Uiso 0.770(8) 1 calc R U P A 1
H88C H 0.037748 0.197913 0.516547 0.13 Uiso 0.770(8) 1 calc R U P A 1
C89 C 0.1336(8) 0.0563(5) 0.5291(5) 0.083(3) Uani 0.770(8) 1 d D U P A 1
H89A H 0.189162 0.033847 0.541516 0.125 Uiso 0.770(8) 1 calc R U P A 1
H89B H 0.118367 0.042857 0.493185 0.125 Uiso 0.770(8) 1 calc R U P A 1
H89C H 0.087107 0.040551 0.550196 0.125 Uiso 0.770(8) 1 calc R U P A 1
O4B O 0.1713(19) 0.0659(11) 0.5351(13) 0.145(4) Uani 0.230(8) 1 d D . P A 2
C87B C 0.1165(14) 0.1127(8) 0.5196(8) 0.080(3) Uani 0.230(8) 1 d D . P A 2
C88B C 0.0574(12) 0.0992(15) 0.4730(7) 0.087(3) Uani 0.230(8) 1 d D . P A 2
H88D H 0.065287 0.136409 0.447548 0.13 Uiso 0.230(8) 1 calc R U P A 2
H88E H -0.003586 0.099239 0.481887 0.13 Uiso 0.230(8) 1 calc R U P A 2
H88F H 0.071315 0.053017 0.458502 0.13 Uiso 0.230(8) 1 calc R U P A 2
C89B C 0.116(2) 0.1836(10) 0.5404(12) 0.083(3) Uani 0.230(8) 1 d D . P A 2
H89D H 0.068012 0.210786 0.522656 0.125 Uiso 0.230(8) 1 calc R U P A 2
H89E H 0.108024 0.181435 0.577225 0.125 Uiso 0.230(8) 1 calc R U P A 2
H89F H 0.172129 0.206852 0.535385 0.125 Uiso 0.230(8) 1 calc R U P A 2
P1 P 0.72182(17) 0.15778(11) 0.91923(11) 0.0423(7) Uani 0.843(5) 1 d . U P B 1
F1 F 0.6359(4) 0.1102(3) 0.9212(3) 0.086(2) Uani 0.843(5) 1 d . U P B 1
F2 F 0.6644(4) 0.2207(3) 0.8937(2) 0.0705(18) Uani 0.843(5) 1 d . U P B 1
F3 F 0.8092(4) 0.2045(3) 0.9188(2) 0.0705(16) Uani 0.843(5) 1 d . U P B 1
F4 F 0.7779(3) 0.0955(3) 0.9455(4) 0.111(3) Uani 0.843(5) 1 d . U P B 1
F5 F 0.7376(5) 0.1284(3) 0.8639(3) 0.106(2) Uani 0.843(5) 1 d . U P B 1
F6 F 0.7059(4) 0.1901(3) 0.9743(2) 0.0756(16) Uani 0.843(5) 1 d . U P B 1
P1B P 0.7580(9) 0.1712(7) 0.9423(6) 0.0423(7) Uani 0.157(5) 1 d . . P B 2
F1B F 0.661(2) 0.129(2) 0.941(2) 0.086(2) Uani 0.157(5) 1 d . . P B 2
F2B F 0.710(3) 0.2235(19) 0.9050(15) 0.0705(18) Uani 0.157(5) 1 d . . P B 2
F3B F 0.850(2) 0.2206(16) 0.9378(14) 0.0705(16) Uani 0.157(5) 1 d . . P B 2
F5B F 0.785(3) 0.118(2) 0.9010(19) 0.106(2) Uani 0.157(5) 1 d . . P B 2
F4B F 0.802(2) 0.1214(17) 0.9831(19) 0.111(3) Uani 0.157(5) 1 d . . P B 2
F6B F 0.741(2) 0.221(2) 0.9902(12) 0.0756(16) Uani 0.157(5) 1 d . . P B 2
O5 O 0.3414(6) 0.1158(5) 0.6171(4) 0.088(3) Uani 0.6 1 d D . P . .
H51W H 0.298(5) 0.111(5) 0.595(4) 0.105 Uiso 0.6 1 d D U P . .
H52W H 0.321(7) 0.132(6) 0.644(2) 0.105 Uiso 0.6 1 d D U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.454(6) . ?
C1 S1 1.684(5) . ?
C1 S2 1.685(4) . ?
C2 N2 1.348(6) . ?
C2 N1 1.366(5) . ?
C3 C4 1.340(6) . ?
C3 N1 1.393(6) . ?
C3 H3 0.95 . ?
C4 N2 1.378(6) . ?
C4 H4 0.95 . ?
C5 C6 1.396(6) . ?
C5 C10 1.407(6) . ?
C5 N1 1.448(6) . ?
C6 C7 1.388(6) . ?
C6 C25 1.534(6) . ?
C7 C8 1.394(6) . ?
C7 H7 0.95 . ?
C8 O1 1.358(6) . ?
C8 C9 1.393(6) . ?
C9 C10 1.368(7) . ?
C9 H9 0.95 . ?
C10 C12 1.524(6) . ?
C11 O1 1.412(6) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C19 1.524(6) . ?
C12 C13 1.526(7) . ?
C12 H12 1 . ?
C13 C14 1.387(7) . ?
C13 C18 1.391(6) . ?
C14 C15 1.385(7) . ?
C14 H14 0.95 . ?
C15 C16 1.371(7) . ?
C15 H15 0.95 . ?
C16 C17 1.383(7) . ?
C16 H16 0.95 . ?
C17 C18 1.389(7) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C20 1.379(7) . ?
C19 C24 1.394(6) . ?
C20 C21 1.395(7) . ?
C20 H20 0.95 . ?
C21 C22 1.381(7) . ?
C21 H21 0.95 . ?
C22 C23 1.379(8) . ?
C22 H22 0.95 . ?
C23 C24 1.377(7) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.520(6) . ?
C25 C32 1.523(6) . ?
C25 H25 1 . ?
C26 C27 1.388(6) . ?
C26 C31 1.396(6) . ?
C27 C28 1.391(7) . ?
C27 H27 0.95 . ?
C28 C29 1.380(7) . ?
C28 H28 0.95 . ?
C29 C30 1.376(7) . ?
C29 H29 0.95 . ?
C30 C31 1.388(7) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C37 1.391(6) . ?
C32 C33 1.393(7) . ?
C33 C34 1.388(7) . ?
C33 H33 0.95 . ?
C34 C35 1.382(7) . ?
C34 H34 0.95 . ?
C35 C36 1.374(8) . ?
C35 H35 0.95 . ?
C36 C37 1.383(7) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C43 1.394(6) . ?
C38 C39 1.403(6) . ?
C38 N2 1.465(5) . ?
C39 C40 1.399(6) . ?
C39 C45 1.529(6) . ?
C40 C41 1.364(6) . ?
C40 H40 0.95 . ?
C41 O2 1.357(6) . ?
C41 C42 1.382(6) . ?
C42 C43 1.386(6) . ?
C42 H42 0.95 . ?
C43 C58 1.534(6) . ?
C44 O2 1.438(6) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C46 1.522(7) . ?
C45 C52 1.536(6) . ?
C45 H45 1 . ?
C46 C47 1.381(7) . ?
C46 C51 1.398(6) . ?
C47 C48 1.393(7) . ?
C47 H47 0.95 . ?
C48 C49 1.378(7) . ?
C48 H48 0.95 . ?
C49 C50 1.385(7) . ?
C49 H49 0.95 . ?
C50 C51 1.392(7) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
C52 C53 1.391(7) . ?
C52 C57 1.391(7) . ?
C53 C54 1.390(7) . ?
C53 H53 0.95 . ?
C54 C55 1.390(7) . ?
C54 H54 0.95 . ?
C55 C56 1.379(8) . ?
C55 H55 0.95 . ?
C56 C57 1.379(7) . ?
C56 H56 0.95 . ?
C57 H57 0.95 . ?
C58 C65 1.523(6) . ?
C58 C59 1.534(6) . ?
C58 H58 1 . ?
C59 C64 1.390(7) . ?
C59 C60 1.393(7) . ?
C60 C61 1.403(8) . ?
C60 H60 0.95 . ?
C61 C62 1.363(9) . ?
C61 H61 0.95 . ?
C62 C63 1.369(9) . ?
C62 H62 0.95 . ?
C63 C64 1.391(7) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 C70 1.382(7) . ?
C65 C66 1.402(6) . ?
C66 C67 1.387(7) . ?
C66 H66 0.95 . ?
C67 C68 1.379(7) . ?
C67 H67 0.95 . ?
C68 C69 1.371(7) . ?
C68 H68 0.95 . ?
C69 C70 1.392(7) . ?
C69 H69 0.95 . ?
C70 H70 0.95 . ?
C71 C72 1.501(7) . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 C73 1.400(7) . ?
C72 C77 1.431(7) . ?
C72 Ru1 2.254(5) . ?
C73 C74 1.421(7) . ?
C73 Ru1 2.216(5) . ?
C73 H73 0.95 . ?
C74 C75 1.415(7) . ?
C74 Ru1 2.152(4) . ?
C74 H74 0.95 . ?
C75 C76 1.430(7) . ?
C75 C78 1.503(7) . ?
C75 Ru1 2.203(5) . ?
C76 C77 1.395(7) . ?
C76 Ru1 2.235(5) . ?
C76 H76 0.95 . ?
C77 Ru1 2.216(5) . ?
C77 H77 0.95 . ?
C78 C80 1.522(7) . ?
C78 C79 1.538(7) . ?
C78 H78 1 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
S1 Ru1 2.3464(13) . ?
S2 Ru1 2.3485(13) . ?
Cl1 Ru1 2.3983(13) . ?
O3 C84 1.260(8) . ?
C84 C86 1.445(10) . ?
C84 C85 1.475(9) . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
O4 C87 1.302(12) . ?
C87 C89 1.412(12) . ?
C87 C88 1.510(12) . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
C89 H89A 0.98 . ?
C89 H89B 0.98 . ?
C89 H89C 0.98 . ?
O4B C87B 1.260(8) . ?
C87B C89B 1.445(10) . ?
C87B C88B 1.475(9) . ?
C88B H88D 0.98 . ?
C88B H88E 0.98 . ?
C88B H88F 0.98 . ?
C89B H89D 0.98 . ?
C89B H89E 0.98 . ?
C89B H89F 0.98 . ?
P1 F4 1.577(6) . ?
P1 F5 1.583(6) . ?
P1 F2 1.589(5) . ?
P1 F1 1.595(5) . ?
P1 F6 1.598(6) . ?
P1 F3 1.602(5) . ?
P1B F4B 1.53(4) . ?
P1B F2B 1.53(3) . ?
P1B F5B 1.55(3) . ?
P1B F6B 1.61(4) . ?
P1B F1B 1.68(3) . ?
P1B F3B 1.70(3) . ?
O5 H51W 0.85(2) . ?
O5 H52W 0.84(2) . ?

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
C2 C1 S1 125.5(3) . . ?
C2 C1 S2 123.9(4) . . ?
S1 C1 S2 110.5(3) . . ?
N2 C2 N1 107.0(4) . . ?
N2 C2 C1 126.7(4) . . ?
N1 C2 C1 126.3(4) . . ?
C4 C3 N1 107.5(4) . . ?
C4 C3 H3 126.2 . . ?
N1 C3 H3 126.2 . . ?
C3 C4 N2 107.9(4) . . ?
C3 C4 H4 126.1 . . ?
N2 C4 H4 126.1 . . ?
C6 C5 C10 122.3(4) . . ?
C6 C5 N1 119.6(4) . . ?
C10 C5 N1 118.2(4) . . ?
C7 C6 C5 118.6(4) . . ?
C7 C6 C25 121.5(4) . . ?
C5 C6 C25 119.7(4) . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
O1 C8 C9 114.9(4) . . ?
O1 C8 C7 124.7(4) . . ?
C9 C8 C7 120.2(5) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C5 117.5(4) . . ?
C9 C10 C12 121.6(4) . . ?
C5 C10 C12 120.5(4) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C19 112.5(4) . . ?
C10 C12 C13 108.9(4) . . ?
C19 C12 C13 112.9(4) . . ?
C10 C12 H12 107.4 . . ?
C19 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
C14 C13 C18 118.2(5) . . ?
C14 C13 C12 120.3(4) . . ?
C18 C13 C12 121.4(4) . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120 . . ?
C18 C17 H17 120 . . ?
C17 C18 C13 120.6(5) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 119.2(5) . . ?
C20 C19 C12 120.0(4) . . ?
C24 C19 C12 120.8(4) . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 118.8(5) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C19 119.7(5) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C32 112.2(4) . . ?
C26 C25 C6 111.4(3) . . ?
C32 C25 C6 113.3(4) . . ?
C26 C25 H25 106.5 . . ?
C32 C25 H25 106.5 . . ?
C6 C25 H25 106.5 . . ?
C27 C26 C31 118.0(5) . . ?
C27 C26 C25 122.8(4) . . ?
C31 C26 C25 119.1(4) . . ?
C26 C27 C28 121.1(5) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C37 C32 C33 117.7(4) . . ?
C37 C32 C25 122.8(4) . . ?
C33 C32 C25 119.6(4) . . ?
C34 C33 C32 121.1(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.4(5) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 121.1(5) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C43 C38 C39 122.4(4) . . ?
C43 C38 N2 120.2(4) . . ?
C39 C38 N2 117.1(4) . . ?
C40 C39 C38 117.4(4) . . ?
C40 C39 C45 119.6(4) . . ?
C38 C39 C45 123.0(4) . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
O2 C41 C40 123.9(4) . . ?
O2 C41 C42 115.8(4) . . ?
C40 C41 C42 120.3(4) . . ?
C41 C42 C43 121.7(4) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C38 117.1(4) . . ?
C42 C43 C58 120.7(4) . . ?
C38 C43 C58 122.2(4) . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C39 109.5(4) . . ?
C46 C45 C52 113.6(4) . . ?
C39 C45 C52 113.0(4) . . ?
C46 C45 H45 106.7 . . ?
C39 C45 H45 106.7 . . ?
C52 C45 H45 106.7 . . ?
C47 C46 C51 117.9(5) . . ?
C47 C46 C45 119.1(4) . . ?
C51 C46 C45 123.0(4) . . ?
C46 C47 C48 121.5(5) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C49 C48 C47 120.6(5) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 118.5(5) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C49 C50 C51 121.2(5) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C46 120.4(5) . . ?
C50 C51 H51 119.8 . . ?
C46 C51 H51 119.8 . . ?
C53 C52 C57 117.2(5) . . ?
C53 C52 C45 118.3(4) . . ?
C57 C52 C45 124.5(5) . . ?
C54 C53 C52 122.0(5) . . ?
C54 C53 H53 119 . . ?
C52 C53 H53 119 . . ?
C53 C54 C55 119.3(5) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 119.3(5) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C57 C56 C55 120.7(5) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C52 121.4(5) . . ?
C56 C57 H57 119.3 . . ?
C52 C57 H57 119.3 . . ?
C65 C58 C43 113.8(4) . . ?
C65 C58 C59 110.7(4) . . ?
C43 C58 C59 112.4(4) . . ?
C65 C58 H58 106.4 . . ?
C43 C58 H58 106.4 . . ?
C59 C58 H58 106.4 . . ?
C64 C59 C60 118.8(5) . . ?
C64 C59 C58 120.7(4) . . ?
C60 C59 C58 120.4(5) . . ?
C59 C60 C61 119.0(6) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C62 C61 C60 121.7(6) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C61 C62 C63 119.4(5) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C62 C63 C64 120.4(6) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C63 120.7(5) . . ?
C59 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C70 C65 C66 118.8(4) . . ?
C70 C65 C58 123.7(4) . . ?
C66 C65 C58 117.5(4) . . ?
C67 C66 C65 120.2(5) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C68 C67 C66 120.1(4) . . ?
C68 C67 H67 120 . . ?
C66 C67 H67 120 . . ?
C69 C68 C67 120.3(5) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 120.1(5) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C65 C70 C69 120.5(4) . . ?
C65 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C77 117.8(5) . . ?
C73 C72 C71 122.1(5) . . ?
C77 C72 C71 120.0(5) . . ?
C73 C72 Ru1 70.3(3) . . ?
C77 C72 Ru1 69.9(3) . . ?
C71 C72 Ru1 129.4(4) . . ?
C72 C73 C74 120.1(5) . . ?
C72 C73 Ru1 73.2(3) . . ?
C74 C73 Ru1 68.6(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
Ru1 C73 H73 130.9 . . ?
C75 C74 C73 122.6(5) . . ?
C75 C74 Ru1 73.0(3) . . ?
C73 C74 Ru1 73.5(3) . . ?
C75 C74 H74 118.7 . . ?
C73 C74 H74 118.7 . . ?
Ru1 C74 H74 127 . . ?
C74 C75 C76 116.5(5) . . ?
C74 C75 C78 120.1(4) . . ?
C76 C75 C78 123.4(5) . . ?
C74 C75 Ru1 69.1(3) . . ?
C76 C75 Ru1 72.4(3) . . ?
C78 C75 Ru1 130.4(3) . . ?
C77 C76 C75 121.0(5) . . ?
C77 C76 Ru1 71.0(3) . . ?
C75 C76 Ru1 70.0(3) . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
Ru1 C76 H76 132.7 . . ?
C76 C77 C72 121.8(5) . . ?
C76 C77 Ru1 72.5(3) . . ?
C72 C77 Ru1 72.8(3) . . ?
C76 C77 H77 119.1 . . ?
C72 C77 H77 119.1 . . ?
Ru1 C77 H77 127.8 . . ?
C75 C78 C80 114.4(4) . . ?
C75 C78 C79 109.5(4) . . ?
C80 C78 C79 109.7(4) . . ?
C75 C78 H78 107.7 . . ?
C80 C78 H78 107.7 . . ?
C79 C78 H78 107.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C2 N2 C4 109.3(4) . . ?
C2 N2 C38 129.5(4) . . ?
C4 N2 C38 120.6(4) . . ?
C2 N1 C3 108.3(4) . . ?
C2 N1 C5 126.4(4) . . ?
C3 N1 C5 125.3(4) . . ?
C1 S1 Ru1 88.39(16) . . ?
C1 S2 Ru1 88.29(17) . . ?
C74 Ru1 C75 37.89(18) . . ?
C74 Ru1 C77 79.09(19) . . ?
C75 Ru1 C77 67.64(19) . . ?
C74 Ru1 C73 37.94(17) . . ?
C75 Ru1 C73 68.53(18) . . ?
C77 Ru1 C73 66.33(19) . . ?
C74 Ru1 C76 66.88(19) . . ?
C75 Ru1 C76 37.59(18) . . ?
C77 Ru1 C76 36.54(18) . . ?
C73 Ru1 C76 78.62(19) . . ?
C74 Ru1 C72 67.36(18) . . ?
C75 Ru1 C72 80.75(18) . . ?
C77 Ru1 C72 37.33(18) . . ?
C73 Ru1 C72 36.49(18) . . ?
C76 Ru1 C72 66.74(19) . . ?
C74 Ru1 S1 119.68(13) . . ?
C75 Ru1 S1 96.07(13) . . ?
C77 Ru1 S1 125.81(14) . . ?
C73 Ru1 S1 156.32(13) . . ?
C76 Ru1 S1 100.41(14) . . ?
C72 Ru1 S1 162.67(14) . . ?
C74 Ru1 S2 95.83(14) . . ?
C75 Ru1 S2 118.54(14) . . ?
C77 Ru1 S2 161.43(14) . . ?
C73 Ru1 S2 98.67(14) . . ?
C76 Ru1 S2 155.45(14) . . ?
C72 Ru1 S2 124.25(14) . . ?
S1 Ru1 S2 72.27(4) . . ?
C74 Ru1 Cl1 153.67(14) . . ?
C75 Ru1 Cl1 154.74(14) . . ?
C77 Ru1 Cl1 90.72(14) . . ?
C73 Ru1 Cl1 115.76(13) . . ?
C76 Ru1 Cl1 117.24(14) . . ?
C72 Ru1 Cl1 89.82(13) . . ?
S1 Ru1 Cl1 85.99(5) . . ?
S2 Ru1 Cl1 86.13(5) . . ?
C8 O1 C11 118.0(4) . . ?
C41 O2 C44 117.6(4) . . ?
O3 C84 C86 123.5(8) . . ?
O3 C84 C85 119.2(7) . . ?
C86 C84 C85 116.6(7) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O4 C87 C89 124.4(11) . . ?
O4 C87 C88 118.6(10) . . ?
C89 C87 C88 117.0(11) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O4B C87B C89B 123.5(8) . . ?
O4B C87B C88B 119.2(8) . . ?
C89B C87B C88B 116.6(7) . . ?
C87B C88B H88D 109.5 . . ?
C87B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C87B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C87B C89B H89D 109.5 . . ?
C87B C89B H89E 109.5 . . ?
H89D C89B H89E 109.5 . . ?
C87B C89B H89F 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
F4 P1 F5 90.9(4) . . ?
F4 P1 F2 179.0(5) . . ?
F5 P1 F2 90.1(4) . . ?
F4 P1 F1 89.2(3) . . ?
F5 P1 F1 91.2(4) . . ?
F2 P1 F1 90.4(3) . . ?
F4 P1 F6 90.7(4) . . ?
F5 P1 F6 178.1(3) . . ?
F2 P1 F6 88.4(3) . . ?
F1 P1 F6 89.9(4) . . ?
F4 P1 F3 89.4(3) . . ?
F5 P1 F3 89.8(3) . . ?
F2 P1 F3 91.0(3) . . ?
F1 P1 F3 178.3(4) . . ?
F6 P1 F3 89.2(3) . . ?
F4B P1B F2B 175(3) . . ?
F4B P1B F5B 88(2) . . ?
F2B P1B F5B 97(3) . . ?
F4B P1B F6B 85(2) . . ?
F2B P1B F6B 91(2) . . ?
F5B P1B F6B 172(2) . . ?
F4B P1B F1B 93(2) . . ?
F2B P1B F1B 85(2) . . ?
F5B P1B F1B 88(2) . . ?
F6B P1B F1B 95(2) . . ?
F4B P1B F3B 94.1(18) . . ?
F2B P1B F3B 88(2) . . ?
F5B P1B F3B 92.2(19) . . ?
F6B P1B F3B 85.4(17) . . ?
F1B P1B F3B 173(2) . . ?
H51W O5 H52W 107(6) . . ?

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 C1 C2 N2 178.4(3) . . . . ?
S2 C1 C2 N2 1.9(6) . . . . ?
S1 C1 C2 N1 -1.2(6) . . . . ?
S2 C1 C2 N1 -177.7(3) . . . . ?
N1 C3 C4 N2 -0.3(5) . . . . ?
C10 C5 C6 C7 -1.8(6) . . . . ?
N1 C5 C6 C7 176.9(4) . . . . ?
C10 C5 C6 C25 172.9(4) . . . . ?
N1 C5 C6 C25 -8.3(6) . . . . ?
C5 C6 C7 C8 -1.2(7) . . . . ?
C25 C6 C7 C8 -175.9(4) . . . . ?
C6 C7 C8 O1 178.4(4) . . . . ?
C6 C7 C8 C9 2.9(7) . . . . ?
O1 C8 C9 C10 -177.4(4) . . . . ?
C7 C8 C9 C10 -1.5(7) . . . . ?
C8 C9 C10 C5 -1.5(7) . . . . ?
C8 C9 C10 C12 171.2(4) . . . . ?
C6 C5 C10 C9 3.2(6) . . . . ?
N1 C5 C10 C9 -175.6(4) . . . . ?
C6 C5 C10 C12 -169.6(4) . . . . ?
N1 C5 C10 C12 11.6(6) . . . . ?
C9 C10 C12 C19 20.0(6) . . . . ?
C5 C10 C12 C19 -167.5(4) . . . . ?
C9 C10 C12 C13 -106.1(5) . . . . ?
C5 C10 C12 C13 66.4(5) . . . . ?
C10 C12 C13 C14 -148.0(4) . . . . ?
C19 C12 C13 C14 86.2(5) . . . . ?
C10 C12 C13 C18 29.0(6) . . . . ?
C19 C12 C13 C18 -96.7(5) . . . . ?
C18 C13 C14 C15 -1.3(7) . . . . ?
C12 C13 C14 C15 175.9(4) . . . . ?
C13 C14 C15 C16 -0.4(8) . . . . ?
C14 C15 C16 C17 1.6(8) . . . . ?
C15 C16 C17 C18 -1.0(7) . . . . ?
C16 C17 C18 C13 -0.7(7) . . . . ?
C14 C13 C18 C17 1.9(7) . . . . ?
C12 C13 C18 C17 -175.3(4) . . . . ?
C10 C12 C19 C20 88.9(5) . . . . ?
C13 C12 C19 C20 -147.3(5) . . . . ?
C10 C12 C19 C24 -89.4(6) . . . . ?
C13 C12 C19 C24 34.4(6) . . . . ?
C24 C19 C20 C21 -0.7(8) . . . . ?
C12 C19 C20 C21 -179.0(5) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C21 C22 C23 C24 -0.8(9) . . . . ?
C22 C23 C24 C19 0.4(9) . . . . ?
C20 C19 C24 C23 0.3(8) . . . . ?
C12 C19 C24 C23 178.6(5) . . . . ?
C7 C6 C25 C26 105.7(5) . . . . ?
C5 C6 C25 C26 -68.9(5) . . . . ?
C7 C6 C25 C32 -22.0(6) . . . . ?
C5 C6 C25 C32 163.4(4) . . . . ?
C32 C25 C26 C27 100.9(5) . . . . ?
C6 C25 C26 C27 -27.4(6) . . . . ?
C32 C25 C26 C31 -80.1(5) . . . . ?
C6 C25 C26 C31 151.6(4) . . . . ?
C31 C26 C27 C28 -0.9(7) . . . . ?
C25 C26 C27 C28 178.1(4) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C28 C29 C30 C31 -0.5(8) . . . . ?
C29 C30 C31 C26 -0.4(8) . . . . ?
C27 C26 C31 C30 1.1(7) . . . . ?
C25 C26 C31 C30 -177.9(4) . . . . ?
C26 C25 C32 C37 -26.9(6) . . . . ?
C6 C25 C32 C37 100.4(5) . . . . ?
C26 C25 C32 C33 152.1(4) . . . . ?
C6 C25 C32 C33 -80.7(5) . . . . ?
C37 C32 C33 C34 2.3(7) . . . . ?
C25 C32 C33 C34 -176.7(4) . . . . ?
C32 C33 C34 C35 -1.8(8) . . . . ?
C33 C34 C35 C36 -0.1(8) . . . . ?
C34 C35 C36 C37 1.6(8) . . . . ?
C35 C36 C37 C32 -1.1(8) . . . . ?
C33 C32 C37 C36 -0.8(7) . . . . ?
C25 C32 C37 C36 178.2(4) . . . . ?
C43 C38 C39 C40 -4.1(7) . . . . ?
N2 C38 C39 C40 170.2(4) . . . . ?
C43 C38 C39 C45 175.2(4) . . . . ?
N2 C38 C39 C45 -10.4(7) . . . . ?
C38 C39 C40 C41 2.9(7) . . . . ?
C45 C39 C40 C41 -176.4(5) . . . . ?
C39 C40 C41 O2 178.9(5) . . . . ?
C39 C40 C41 C42 -0.3(8) . . . . ?
O2 C41 C42 C43 179.2(5) . . . . ?
C40 C41 C42 C43 -1.5(8) . . . . ?
C41 C42 C43 C38 0.4(7) . . . . ?
C41 C42 C43 C58 179.1(5) . . . . ?
C39 C38 C43 C42 2.5(7) . . . . ?
N2 C38 C43 C42 -171.7(4) . . . . ?
C39 C38 C43 C58 -176.3(4) . . . . ?
N2 C38 C43 C58 9.6(7) . . . . ?
C40 C39 C45 C46 -52.3(6) . . . . ?
C38 C39 C45 C46 128.4(5) . . . . ?
C40 C39 C45 C52 75.5(6) . . . . ?
C38 C39 C45 C52 -103.8(5) . . . . ?
C39 C45 C46 C47 -82.6(5) . . . . ?
C52 C45 C46 C47 149.9(4) . . . . ?
C39 C45 C46 C51 95.4(5) . . . . ?
C52 C45 C46 C51 -32.0(6) . . . . ?
C51 C46 C47 C48 0.1(7) . . . . ?
C45 C46 C47 C48 178.3(5) . . . . ?
C46 C47 C48 C49 -0.4(8) . . . . ?
C47 C48 C49 C50 0.1(8) . . . . ?
C48 C49 C50 C51 0.4(8) . . . . ?
C49 C50 C51 C46 -0.7(8) . . . . ?
C47 C46 C51 C50 0.4(7) . . . . ?
C45 C46 C51 C50 -177.7(4) . . . . ?
C46 C45 C52 C53 -86.2(5) . . . . ?
C39 C45 C52 C53 148.2(4) . . . . ?
C46 C45 C52 C57 92.3(5) . . . . ?
C39 C45 C52 C57 -33.3(6) . . . . ?
C57 C52 C53 C54 -1.5(7) . . . . ?
C45 C52 C53 C54 177.1(4) . . . . ?
C52 C53 C54 C55 1.2(7) . . . . ?
C53 C54 C55 C56 -0.2(8) . . . . ?
C54 C55 C56 C57 -0.3(8) . . . . ?
C55 C56 C57 C52 0.0(8) . . . . ?
C53 C52 C57 C56 0.9(7) . . . . ?
C45 C52 C57 C56 -177.6(5) . . . . ?
C42 C43 C58 C65 96.6(5) . . . . ?
C38 C43 C58 C65 -84.7(6) . . . . ?
C42 C43 C58 C59 -30.3(6) . . . . ?
C38 C43 C58 C59 148.4(4) . . . . ?
C65 C58 C59 C64 -41.3(6) . . . . ?
C43 C58 C59 C64 87.2(5) . . . . ?
C65 C58 C59 C60 136.2(4) . . . . ?
C43 C58 C59 C60 -95.2(5) . . . . ?
C64 C59 C60 C61 -1.3(7) . . . . ?
C58 C59 C60 C61 -178.9(4) . . . . ?
C59 C60 C61 C62 0.9(8) . . . . ?
C60 C61 C62 C63 -0.3(8) . . . . ?
C61 C62 C63 C64 0.2(8) . . . . ?
C60 C59 C64 C63 1.2(7) . . . . ?
C58 C59 C64 C63 178.8(4) . . . . ?
C62 C63 C64 C59 -0.7(7) . . . . ?
C43 C58 C65 C70 -3.8(6) . . . . ?
C59 C58 C65 C70 124.0(5) . . . . ?
C43 C58 C65 C66 178.7(4) . . . . ?
C59 C58 C65 C66 -53.5(6) . . . . ?
C70 C65 C66 C67 0.4(7) . . . . ?
C58 C65 C66 C67 178.1(4) . . . . ?
C65 C66 C67 C68 1.9(7) . . . . ?
C66 C67 C68 C69 -2.1(8) . . . . ?
C67 C68 C69 C70 -0.1(8) . . . . ?
C66 C65 C70 C69 -2.6(7) . . . . ?
C58 C65 C70 C69 179.9(4) . . . . ?
C68 C69 C70 C65 2.5(8) . . . . ?
C77 C72 C73 C74 0.9(7) . . . . ?
C71 C72 C73 C74 -176.9(4) . . . . ?
Ru1 C72 C73 C74 -52.0(4) . . . . ?
C77 C72 C73 Ru1 53.0(4) . . . . ?
C71 C72 C73 Ru1 -124.8(5) . . . . ?
C72 C73 C74 C75 -2.3(7) . . . . ?
Ru1 C73 C74 C75 -56.5(4) . . . . ?
C72 C73 C74 Ru1 54.2(4) . . . . ?
C73 C74 C75 C76 0.1(7) . . . . ?
Ru1 C74 C75 C76 -56.6(4) . . . . ?
C73 C74 C75 C78 -177.9(4) . . . . ?
Ru1 C74 C75 C78 125.4(4) . . . . ?
C73 C74 C75 Ru1 56.7(4) . . . . ?
C74 C75 C76 C77 3.5(7) . . . . ?
C78 C75 C76 C77 -178.6(4) . . . . ?
Ru1 C75 C76 C77 -51.4(4) . . . . ?
C74 C75 C76 Ru1 54.9(4) . . . . ?
C78 C75 C76 Ru1 -127.2(4) . . . . ?
C75 C76 C77 C72 -4.9(7) . . . . ?
Ru1 C76 C77 C72 -55.9(4) . . . . ?
C75 C76 C77 Ru1 51.0(4) . . . . ?
C73 C72 C77 C76 2.6(7) . . . . ?
C71 C72 C77 C76 -179.5(5) . . . . ?
Ru1 C72 C77 C76 55.8(4) . . . . ?
C73 C72 C77 Ru1 -53.1(4) . . . . ?
C71 C72 C77 Ru1 124.7(4) . . . . ?
C74 C75 C78 C80 -163.7(4) . . . . ?
C76 C75 C78 C80 18.4(7) . . . . ?
Ru1 C75 C78 C80 -76.5(6) . . . . ?
C74 C75 C78 C79 72.8(6) . . . . ?
C76 C75 C78 C79 -105.1(6) . . . . ?
Ru1 C75 C78 C79 160.0(4) . . . . ?
N1 C2 N2 C4 -0.7(4) . . . . ?
C1 C2 N2 C4 179.6(4) . . . . ?
N1 C2 N2 C38 -171.4(4) . . . . ?
C1 C2 N2 C38 8.9(7) . . . . ?
C3 C4 N2 C2 0.7(5) . . . . ?
C3 C4 N2 C38 172.3(4) . . . . ?
C43 C38 N2 C2 -97.2(5) . . . . ?
C39 C38 N2 C2 88.4(6) . . . . ?
C43 C38 N2 C4 93.0(5) . . . . ?
C39 C38 N2 C4 -81.4(5) . . . . ?
N2 C2 N1 C3 0.5(4) . . . . ?
C1 C2 N1 C3 -179.8(4) . . . . ?
N2 C2 N1 C5 -177.4(4) . . . . ?
C1 C2 N1 C5 2.3(6) . . . . ?
C4 C3 N1 C2 -0.1(5) . . . . ?
C4 C3 N1 C5 177.8(4) . . . . ?
C6 C5 N1 C2 -92.2(5) . . . . ?
C10 C5 N1 C2 86.6(5) . . . . ?
C6 C5 N1 C3 90.3(5) . . . . ?
C10 C5 N1 C3 -90.9(5) . . . . ?
C2 C1 S1 Ru1 -170.4(4) . . . . ?
S2 C1 S1 Ru1 6.4(2) . . . . ?
C2 C1 S2 Ru1 170.5(3) . . . . ?
S1 C1 S2 Ru1 -6.4(2) . . . . ?
C9 C8 O1 C11 174.7(4) . . . . ?
C7 C8 O1 C11 -1.0(7) . . . . ?
C40 C41 O2 C44 -6.7(8) . . . . ?
C42 C41 O2 C44 172.5(5) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1548627'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;

_audit_creation_date             2017-03-17T13:45:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C80 H70 Cl N2 Ru S2, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H74 Cl5 F6 N2 P Ru S2'
_chemical_formula_weight         1574.84

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0178(5)
_cell_length_b                   19.1670(7)
_cell_length_c                   25.3278(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.922(2)
_cell_angle_gamma                90
_cell_volume                     7251.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1948
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      32.64
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3240

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2016/2'
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.942
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.928

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_number            220608
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.655
_diffrn_reflns_theta_max         36.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             35157
_reflns_number_gt                24479
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+4.3785P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         35157
_refine_ls_number_parameters     906
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.105

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.22448(2) 0.31700(2) 0.67822(2) 0.00945(3) Uani 1 1 d . . . . .
Cl1 Cl 0.27728(3) 0.20114(2) 0.70048(2) 0.01856(7) Uani 1 1 d . . . . .
S1 S 0.08274(3) 0.26485(2) 0.66376(2) 0.01231(6) Uani 1 1 d . . . . .
S2 S 0.16146(2) 0.31769(2) 0.75926(2) 0.01132(6) Uani 1 1 d . . . . .
C1 C 0.07456(9) 0.27175(7) 0.72955(6) 0.0101(2) Uani 1 1 d . . . . .
N1 N -0.06089(8) 0.19704(6) 0.73742(5) 0.0090(2) Uani 1 1 d . . . . .
C2 C 0.00594(9) 0.23999(7) 0.75801(5) 0.0086(2) Uani 1 1 d . . . . .
C3 C -0.11263(9) 0.17788(8) 0.77716(6) 0.0108(2) Uani 1 1 d . . . . .
H3 H -0.163764 0.148418 0.773407 0.013 Uiso 1 1 calc R U . . .
C4 C -0.07671(9) 0.20902(8) 0.82242(6) 0.0105(2) Uani 1 1 d . . . . .
H4 H -0.098139 0.205314 0.85631 0.013 Uiso 1 1 calc R U . . .
N2 N -0.00330(8) 0.24714(6) 0.81047(5) 0.0089(2) Uani 1 1 d . . . . .
C5 C -0.07497(9) 0.17507(7) 0.68215(5) 0.0091(2) Uani 1 1 d . . . . .
C6 C -0.12894(9) 0.21627(7) 0.64625(6) 0.0100(2) Uani 1 1 d . . . . .
C7 C -0.13400(10) 0.19841(8) 0.59290(6) 0.0120(2) Uani 1 1 d . . . . .
H7 H -0.169715 0.225916 0.567693 0.014 Uiso 1 1 calc R U . . .
C8 C -0.08793(10) 0.14108(8) 0.57538(6) 0.0127(2) Uani 1 1 d . . . . .
C9 C -0.04007(10) 0.09840(8) 0.61322(6) 0.0120(2) Uani 1 1 d . . . . .
H9 H -0.011928 0.057482 0.601806 0.014 Uiso 1 1 calc R U . . .
C10 C -0.03268(9) 0.11438(7) 0.66711(6) 0.0100(2) Uani 1 1 d . . . . .
C11 C -0.09002(13) 0.12486(9) 0.51722(6) 0.0195(3) Uani 1 1 d . . . . .
H11A H -0.054141 0.083051 0.512475 0.029 Uiso 0.5 1 calc R U P . .
H11B H -0.151975 0.116634 0.502339 0.029 Uiso 0.5 1 calc R U P . .
H11C H -0.065294 0.164333 0.498927 0.029 Uiso 0.5 1 calc R U P . .
H11D H -0.126798 0.159628 0.496686 0.029 Uiso 0.5 1 calc R U P . .
H11E H -0.028965 0.126045 0.506822 0.029 Uiso 0.5 1 calc R U P . .
H11F H -0.115646 0.078346 0.510234 0.029 Uiso 0.5 1 calc R U P . .
C12 C 0.01394(10) 0.06624(7) 0.70925(6) 0.0109(2) Uani 1 1 d . . . . .
H12 H 0.054352 0.095934 0.73377 0.013 Uiso 1 1 calc R U . . .
C13 C -0.05498(10) 0.03374(7) 0.74213(6) 0.0120(2) Uani 1 1 d . . . . .
C14 C -0.03035(11) 0.01530(9) 0.79480(6) 0.0175(3) Uani 1 1 d . . . . .
H14 H 0.029835 0.021434 0.80967 0.021 Uiso 1 1 calc R U . . .
C15 C -0.09309(13) -0.01198(10) 0.82574(7) 0.0223(3) Uani 1 1 d . . . . .
H15 H -0.075436 -0.024449 0.861597 0.027 Uiso 1 1 calc R U . . .
C16 C -0.18144(13) -0.02120(9) 0.80474(7) 0.0215(3) Uani 1 1 d . . . . .
H16 H -0.224538 -0.038843 0.826232 0.026 Uiso 1 1 calc R U . . .
C17 C -0.20587(12) -0.00438(9) 0.75216(7) 0.0193(3) Uani 1 1 d . . . . .
H17 H -0.265957 -0.011136 0.737309 0.023 Uiso 1 1 calc R U . . .
C18 C -0.14300(11) 0.02239(8) 0.72080(6) 0.0151(3) Uani 1 1 d . . . . .
H18 H -0.160328 0.032999 0.684559 0.018 Uiso 1 1 calc R U . . .
C19 C 0.07172(10) 0.00994(8) 0.68755(6) 0.0135(3) Uani 1 1 d . . . . .
C20 C 0.16430(11) 0.01715(9) 0.69188(7) 0.0193(3) Uani 1 1 d . . . . .
H20 H 0.191353 0.058262 0.707113 0.023 Uiso 1 1 calc R U . . .
C21 C 0.21776(13) -0.03565(11) 0.67400(8) 0.0257(4) Uani 1 1 d . . . . .
H21 H 0.281011 -0.030514 0.677517 0.031 Uiso 1 1 calc R U . . .
C22 C 0.17915(14) -0.09531(10) 0.65120(8) 0.0262(4) Uani 1 1 d . . . . .
H22 H 0.215705 -0.131078 0.63896 0.031 Uiso 1 1 calc R U . . .
C23 C 0.08691(14) -0.10277(9) 0.64627(8) 0.0237(4) Uani 1 1 d . . . . .
H23 H 0.060029 -0.143376 0.630084 0.028 Uiso 1 1 calc R U . . .
C24 C 0.03373(12) -0.05090(8) 0.66497(7) 0.0182(3) Uani 1 1 d . . . . .
H24 H -0.029361 -0.056945 0.662354 0.022 Uiso 1 1 calc R U . . .
C25 C -0.18282(10) 0.27612(7) 0.66642(6) 0.0107(2) Uani 1 1 d . . . . .
H25 H -0.140679 0.303062 0.691922 0.013 Uiso 1 1 calc R U . . .
C26 C -0.25665(10) 0.24894(8) 0.69804(6) 0.0120(2) Uani 1 1 d . . . . .
C27 C -0.29682(11) 0.18420(9) 0.68810(7) 0.0171(3) Uani 1 1 d . . . . .
H27 H -0.280067 0.156294 0.659739 0.021 Uiso 1 1 calc R U . . .
C28 C -0.36124(12) 0.15995(10) 0.71926(8) 0.0219(3) Uani 1 1 d . . . . .
H28 H -0.387836 0.115475 0.712314 0.026 Uiso 1 1 calc R U . . .
C29 C -0.38682(12) 0.20053(10) 0.76050(8) 0.0233(3) Uani 1 1 d . . . . .
H29 H -0.429929 0.183543 0.782261 0.028 Uiso 1 1 calc R U . . .
C30 C -0.34921(12) 0.26584(9) 0.76976(7) 0.0195(3) Uani 1 1 d . . . . .
H30 H -0.3674 0.294144 0.797512 0.023 Uiso 1 1 calc R U . . .
C31 C -0.28492(11) 0.29014(8) 0.73860(6) 0.0151(3) Uani 1 1 d . . . . .
H31 H -0.259934 0.335275 0.744946 0.018 Uiso 1 1 calc R U . . .
C32 C -0.21833(10) 0.32725(8) 0.62319(6) 0.0128(3) Uani 1 1 d . . . . .
C33 C -0.16212(11) 0.37886(8) 0.60697(6) 0.0161(3) Uani 1 1 d . . . . .
H33 H -0.101224 0.380136 0.621472 0.019 Uiso 1 1 calc R U . . .
C34 C -0.19395(13) 0.42873(9) 0.56972(7) 0.0215(3) Uani 1 1 d . . . . .
H34 H -0.155134 0.464178 0.559322 0.026 Uiso 1 1 calc R U . . .
C35 C -0.28244(14) 0.42652(10) 0.54785(7) 0.0234(4) Uani 1 1 d . . . . .
H35 H -0.304687 0.460905 0.522875 0.028 Uiso 1 1 calc R U . . .
C36 C -0.33812(13) 0.37419(10) 0.56248(7) 0.0223(3) Uani 1 1 d . . . . .
H36 H -0.398153 0.371788 0.546568 0.027 Uiso 1 1 calc R U . . .
C37 C -0.30694(11) 0.32487(9) 0.60041(7) 0.0179(3) Uani 1 1 d . . . . .
H37 H -0.346054 0.289595 0.610756 0.022 Uiso 1 1 calc R U . . .
C38 C 0.04427(9) 0.29228(7) 0.85016(5) 0.0097(2) Uani 1 1 d . . . . .
C43 C 0.11877(9) 0.26599(7) 0.88207(6) 0.0103(2) Uani 1 1 d . . . . .
C39 C 0.00667(10) 0.35723(8) 0.85936(6) 0.0108(2) Uani 1 1 d . . . . .
C42 C 0.15223(10) 0.30623(8) 0.92526(6) 0.0130(3) Uani 1 1 d . . . . .
H40 H 0.203504 0.290184 0.946976 0.016 Uiso 1 1 calc R U . . .
C41 C 0.11344(10) 0.36912(8) 0.93788(6) 0.0140(3) Uani 1 1 d . . . . .
C40 C 0.04149(10) 0.39420(8) 0.90445(6) 0.0139(3) Uani 1 1 d . . . . .
H42 H 0.015245 0.437544 0.912391 0.017 Uiso 1 1 calc R U . . .
C44 C 0.14926(12) 0.40921(10) 0.98663(7) 0.0216(3) Uani 1 1 d . . . . .
H44A H 0.178273 0.376903 1.01304 0.032 Uiso 1 1 calc R U . . .
H44B H 0.099843 0.433086 1.001532 0.032 Uiso 1 1 calc R U . . .
H44C H 0.192983 0.443725 0.977062 0.032 Uiso 1 1 calc R U . . .
C45 C -0.06820(10) 0.38932(8) 0.82207(6) 0.0114(2) Uani 1 1 d . . . . .
H45 H -0.093773 0.350989 0.798366 0.014 Uiso 1 1 calc R U . . .
C46 C -0.03366(10) 0.44510(8) 0.78613(6) 0.0131(3) Uani 1 1 d . . . . .
C47 C 0.03403(11) 0.49237(9) 0.80316(8) 0.0204(3) Uani 1 1 d . . . . .
H47 H 0.061901 0.489882 0.838531 0.024 Uiso 1 1 calc R U . . .
C48 C 0.06128(13) 0.54340(9) 0.76866(8) 0.0246(4) Uani 1 1 d . . . . .
H48 H 0.107623 0.57508 0.780724 0.03 Uiso 1 1 calc R U . . .
C49 C 0.02117(13) 0.54794(9) 0.71722(8) 0.0237(4) Uani 1 1 d . . . . .
H49 H 0.040179 0.582317 0.693793 0.028 Uiso 1 1 calc R U . . .
C50 C -0.04682(13) 0.50216(9) 0.70000(7) 0.0221(3) Uani 1 1 d . . . . .
H50 H -0.075541 0.505729 0.664888 0.026 Uiso 1 1 calc R U . . .
C51 C -0.07332(12) 0.45084(8) 0.73401(6) 0.0163(3) Uani 1 1 d . . . . .
H51 H -0.119307 0.4191 0.721485 0.02 Uiso 1 1 calc R U . . .
C52 C -0.14365(10) 0.41478(8) 0.85377(6) 0.0131(3) Uani 1 1 d . . . . .
C53 C -0.20429(11) 0.36528(9) 0.86937(7) 0.0180(3) Uani 1 1 d . . . . .
H53 H -0.198909 0.317915 0.859108 0.022 Uiso 1 1 calc R U . . .
C54 C -0.27219(12) 0.38461(11) 0.89965(7) 0.0238(4) Uani 1 1 d . . . . .
H54 H -0.312598 0.350466 0.910275 0.029 Uiso 1 1 calc R U . . .
C55 C -0.28109(12) 0.45382(11) 0.91443(7) 0.0246(4) Uani 1 1 d . . . . .
H55 H -0.327787 0.467273 0.934914 0.029 Uiso 1 1 calc R U . . .
C56 C -0.22136(12) 0.50314(10) 0.89910(7) 0.0211(3) Uani 1 1 d . . . . .
H56 H -0.227287 0.550508 0.909204 0.025 Uiso 1 1 calc R U . . .
C57 C -0.15279(11) 0.48397(9) 0.86903(6) 0.0169(3) Uani 1 1 d . . . . .
H57 H -0.112092 0.518204 0.858897 0.02 Uiso 1 1 calc R U . . .
C58 C 0.16122(10) 0.19591(7) 0.87127(6) 0.0109(2) Uani 1 1 d . . . . .
H58 H 0.151792 0.18809 0.832059 0.013 Uiso 1 1 calc R U . . .
C59 C 0.26242(10) 0.19613(8) 0.88683(6) 0.0130(3) Uani 1 1 d . . . . .
C60 C 0.32066(11) 0.20875(9) 0.84879(7) 0.0193(3) Uani 1 1 d . . . . .
H60 H 0.297721 0.216053 0.812844 0.023 Uiso 1 1 calc R U . . .
C61 C 0.41304(12) 0.21076(9) 0.86325(9) 0.0263(4) Uani 1 1 d . . . . .
H61 H 0.452451 0.219444 0.836963 0.032 Uiso 1 1 calc R U . . .
C62 C 0.44760(12) 0.20025(10) 0.91527(10) 0.0286(4) Uani 1 1 d . . . . .
H62 H 0.510388 0.202105 0.924913 0.034 Uiso 1 1 calc R U . . .
C63 C 0.38964(12) 0.18696(9) 0.95333(9) 0.0244(4) Uani 1 1 d . . . . .
H63 H 0.412888 0.179715 0.98923 0.029 Uiso 1 1 calc R U . . .
C64 C 0.29781(11) 0.18418(9) 0.93926(7) 0.0169(3) Uani 1 1 d . . . . .
H64 H 0.258779 0.174082 0.965478 0.02 Uiso 1 1 calc R U . . .
C65 C 0.11640(10) 0.13531(8) 0.89729(6) 0.0114(2) Uani 1 1 d . . . . .
C66 C 0.15053(11) 0.06823(8) 0.89149(6) 0.0150(3) Uani 1 1 d . . . . .
H66 H 0.200623 0.061676 0.871982 0.018 Uiso 1 1 calc R U . . .
C67 C 0.11204(11) 0.01122(8) 0.91390(7) 0.0169(3) Uani 1 1 d . . . . .
H67 H 0.13673 -0.033995 0.910515 0.02 Uiso 1 1 calc R U . . .
C68 C 0.03748(11) 0.02007(9) 0.94130(7) 0.0174(3) Uani 1 1 d . . . . .
H68 H 0.010371 -0.019198 0.956012 0.021 Uiso 1 1 calc R U . . .
C69 C 0.00261(11) 0.08608(9) 0.94718(6) 0.0162(3) Uani 1 1 d . . . . .
H69 H -0.048811 0.09216 0.965625 0.019 Uiso 1 1 calc R U . . .
C70 C 0.04304(10) 0.14361(8) 0.92601(6) 0.0136(3) Uani 1 1 d . . . . .
H70 H 0.020243 0.189046 0.93125 0.016 Uiso 1 1 calc R U . . .
C71 C 0.45216(12) 0.32108(11) 0.69347(8) 0.0253(4) Uani 1 1 d . . . . .
H71A H 0.501383 0.339094 0.674836 0.038 Uiso 1 1 calc R U . . .
H71B H 0.449814 0.270144 0.690248 0.038 Uiso 1 1 calc R U . . .
H71C H 0.461985 0.334006 0.731057 0.038 Uiso 1 1 calc R U . . .
C72 C 0.36556(10) 0.35161(9) 0.66945(7) 0.0158(3) Uani 1 1 d . . . . .
C73 C 0.32110(11) 0.40418(8) 0.69510(6) 0.0147(3) Uani 1 1 d . . . . .
H73 H 0.348091 0.423273 0.727491 0.018 Uiso 1 1 calc R U . . .
C74 C 0.23559(10) 0.42925(8) 0.67295(6) 0.0128(3) Uani 1 1 d . . . . .
H74 H 0.205141 0.463025 0.69185 0.015 Uiso 1 1 calc R U . . .
C75 C 0.19535(10) 0.40457(8) 0.62322(6) 0.0120(2) Uani 1 1 d . . . . .
C76 C 0.24283(10) 0.35336(8) 0.59618(6) 0.0131(3) Uani 1 1 d . . . . .
H76 H 0.219064 0.337565 0.562049 0.016 Uiso 1 1 calc R U . . .
C77 C 0.32413(11) 0.32624(8) 0.61956(6) 0.0151(3) Uani 1 1 d . . . . .
H77 H 0.352592 0.290073 0.601908 0.018 Uiso 1 1 calc R U . . .
C78 C 0.10487(10) 0.43323(8) 0.60070(6) 0.0150(3) Uani 1 1 d . . . . .
H78 H 0.064682 0.432714 0.629818 0.018 Uiso 1 1 calc R U . . .
C79 C 0.11468(13) 0.50918(10) 0.58337(9) 0.0262(4) Uani 1 1 d . . . . .
H79A H 0.139846 0.537035 0.613763 0.039 Uiso 1 1 calc R U . . .
H79B H 0.055799 0.527735 0.570076 0.039 Uiso 1 1 calc R U . . .
H79C H 0.15467 0.511349 0.555188 0.039 Uiso 1 1 calc R U . . .
C80 C 0.05990(12) 0.39040(10) 0.55479(7) 0.0206(3) Uani 1 1 d . . . . .
H80A H 0.096365 0.392076 0.524879 0.031 Uiso 1 1 calc R U . . .
H80B H 0.000429 0.409679 0.543779 0.031 Uiso 1 1 calc R U . . .
H80C H 0.053956 0.341903 0.566161 0.031 Uiso 1 1 calc R U . . .
F1 F 0.64936(9) 0.10598(7) 0.91419(7) 0.0433(4) Uani 1 1 d . . . . .
F2 F 0.82430(9) 0.20218(8) 0.93561(6) 0.0413(3) Uani 1 1 d . . . . .
F3 F 0.69516(12) 0.20855(9) 0.88264(6) 0.0535(4) Uani 1 1 d . . . . .
F4 F 0.77782(10) 0.10085(8) 0.96995(7) 0.0506(4) Uani 1 1 d . . . . .
F5 F 0.78410(12) 0.11234(10) 0.88196(8) 0.0665(6) Uani 1 1 d . . . . .
F6 F 0.69046(10) 0.19532(7) 0.96954(5) 0.0373(3) Uani 1 1 d . . . . .
Cl2 Cl 0.14971(4) 0.03778(2) 0.55028(2) 0.02935(10) Uani 1 1 d . . . . .
C81 C 0.18140(15) 0.11716(11) 0.58276(8) 0.0285(4) Uani 1 1 d . . . . .
H81A H 0.143804 0.125002 0.612094 0.034 Uiso 1 1 calc R U . . .
H81B H 0.244556 0.114016 0.598239 0.034 Uiso 1 1 calc R U . . .
Cl3 Cl 0.16925(4) 0.18768(3) 0.53858(2) 0.03609(12) Uani 1 1 d . . . . .
Cl5 Cl 0.49209(7) 0.23064(6) 0.53711(5) 0.0397(2) Uani 0.852(4) 1 d D . P A 1
C82 C 0.4081(3) 0.17893(19) 0.50438(16) 0.0356(6) Uani 0.852(4) 1 d D . P A 1
H82A H 0.417851 0.176082 0.466375 0.043 Uiso 0.852(4) 1 calc R U P A 1
H82B H 0.349615 0.201969 0.506674 0.043 Uiso 0.852(4) 1 calc R U P A 1
Cl6 Cl 0.40313(7) 0.09367(5) 0.52985(8) 0.0595(4) Uani 0.852(4) 1 d D . P A 1
Cl5B Cl 0.4942(5) 0.2182(4) 0.5534(3) 0.0397(2) Uani 0.148(4) 1 d D . P A 2
C82B C 0.417(2) 0.1687(12) 0.5152(10) 0.0356(6) Uani 0.148(4) 1 d D . P A 2
H82C H 0.437851 0.154507 0.481064 0.043 Uiso 0.148(4) 1 calc R U P A 2
H82D H 0.357796 0.192035 0.508866 0.043 Uiso 0.148(4) 1 calc R U P A 2
Cl6B Cl 0.4161(4) 0.1004(3) 0.5596(4) 0.0595(4) Uani 0.148(4) 1 d D . P A 2
P1 P 0.73638(3) 0.15355(3) 0.92510(2) 0.02182(9) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ru1 C74 2.1631(15) . ?
Ru1 C75 2.1963(15) . ?
Ru1 C77 2.2220(15) . ?
Ru1 C73 2.2254(15) . ?
Ru1 C76 2.2356(15) . ?
Ru1 C72 2.2529(15) . ?
Ru1 S1 2.3460(4) . ?
Ru1 S2 2.3473(4) . ?
Ru1 Cl1 2.4054(4) . ?
S1 C1 1.6885(14) . ?
S2 C1 1.6860(15) . ?
C1 C2 1.4511(19) . ?
N1 C2 1.3598(18) . ?
N1 C3 1.3830(18) . ?
N1 C5 1.4563(18) . ?
C2 N2 1.3570(18) . ?
C3 C4 1.354(2) . ?
C3 H3 0.95 . ?
C4 N2 1.3819(18) . ?
C4 H4 0.95 . ?
N2 C38 1.4565(18) . ?
C5 C10 1.397(2) . ?
C5 C6 1.3983(19) . ?
C6 C7 1.388(2) . ?
C6 C25 1.522(2) . ?
C7 C8 1.395(2) . ?
C7 H7 0.95 . ?
C8 C9 1.401(2) . ?
C8 C11 1.503(2) . ?
C9 C10 1.392(2) . ?
C9 H9 0.95 . ?
C10 C12 1.525(2) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C11 H11D 0.98 . ?
C11 H11E 0.98 . ?
C11 H11F 0.98 . ?
C12 C19 1.522(2) . ?
C12 C13 1.527(2) . ?
C12 H12 1 . ?
C13 C18 1.393(2) . ?
C13 C14 1.393(2) . ?
C14 C15 1.388(2) . ?
C14 H14 0.95 . ?
C15 C16 1.389(3) . ?
C15 H15 0.95 . ?
C16 C17 1.382(2) . ?
C16 H16 0.95 . ?
C17 C18 1.393(2) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C20 1.390(2) . ?
C19 C24 1.395(2) . ?
C20 C21 1.396(3) . ?
C20 H20 0.95 . ?
C21 C22 1.381(3) . ?
C21 H21 0.95 . ?
C22 C23 1.385(3) . ?
C22 H22 0.95 . ?
C23 C24 1.389(2) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C32 1.524(2) . ?
C25 C26 1.525(2) . ?
C25 H25 1 . ?
C26 C27 1.391(2) . ?
C26 C31 1.396(2) . ?
C27 C28 1.390(2) . ?
C27 H27 0.95 . ?
C28 C29 1.388(3) . ?
C28 H28 0.95 . ?
C29 C30 1.383(3) . ?
C29 H29 0.95 . ?
C30 C31 1.389(2) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C33 1.390(2) . ?
C32 C37 1.396(2) . ?
C33 C34 1.392(2) . ?
C33 H33 0.95 . ?
C34 C35 1.387(3) . ?
C34 H34 0.95 . ?
C35 C36 1.381(3) . ?
C35 H35 0.95 . ?
C36 C37 1.394(2) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C39 1.397(2) . ?
C38 C43 1.404(2) . ?
C43 C42 1.390(2) . ?
C43 C58 1.524(2) . ?
C39 C40 1.399(2) . ?
C39 C45 1.522(2) . ?
C42 C41 1.390(2) . ?
C42 H40 0.95 . ?
C41 C40 1.388(2) . ?
C41 C44 1.506(2) . ?
C40 H42 0.95 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C46 1.529(2) . ?
C45 C52 1.535(2) . ?
C45 H45 1 . ?
C46 C51 1.395(2) . ?
C46 C47 1.396(2) . ?
C47 C48 1.401(3) . ?
C47 H47 0.95 . ?
C48 C49 1.381(3) . ?
C48 H48 0.95 . ?
C49 C50 1.382(3) . ?
C49 H49 0.95 . ?
C50 C51 1.392(2) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
C52 C57 1.392(2) . ?
C52 C53 1.400(2) . ?
C53 C54 1.388(2) . ?
C53 H53 0.95 . ?
C54 C55 1.389(3) . ?
C54 H54 0.95 . ?
C55 C56 1.386(3) . ?
C55 H55 0.95 . ?
C56 C57 1.392(2) . ?
C56 H56 0.95 . ?
C57 H57 0.95 . ?
C58 C65 1.526(2) . ?
C58 C59 1.530(2) . ?
C58 H58 1 . ?
C59 C60 1.388(2) . ?
C59 C64 1.397(2) . ?
C60 C61 1.398(3) . ?
C60 H60 0.95 . ?
C61 C62 1.380(3) . ?
C61 H61 0.95 . ?
C62 C63 1.387(3) . ?
C62 H62 0.95 . ?
C63 C64 1.389(2) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 C70 1.391(2) . ?
C65 C66 1.397(2) . ?
C66 C67 1.385(2) . ?
C66 H66 0.95 . ?
C67 C68 1.387(2) . ?
C67 H67 0.95 . ?
C68 C69 1.383(2) . ?
C68 H68 0.95 . ?
C69 C70 1.393(2) . ?
C69 H69 0.95 . ?
C70 H70 0.95 . ?
C71 C72 1.497(2) . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 C73 1.404(2) . ?
C72 C77 1.435(2) . ?
C73 C74 1.430(2) . ?
C73 H73 0.95 . ?
C74 C75 1.421(2) . ?
C74 H74 0.95 . ?
C75 C76 1.429(2) . ?
C75 C78 1.521(2) . ?
C76 C77 1.401(2) . ?
C76 H76 0.95 . ?
C77 H77 0.95 . ?
C78 C80 1.523(2) . ?
C78 C79 1.532(2) . ?
C78 H78 1 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
F1 P1 1.5941(14) . ?
F2 P1 1.6156(14) . ?
F3 P1 1.5854(15) . ?
F4 P1 1.5976(15) . ?
F5 P1 1.5791(15) . ?
F6 P1 1.5948(13) . ?
Cl2 C81 1.771(2) . ?
C81 Cl3 1.752(2) . ?
C81 H81A 0.99 . ?
C81 H81B 0.99 . ?
Cl5 C82 1.745(3) . ?
C82 Cl6 1.761(3) . ?
C82 H82A 0.99 . ?
C82 H82B 0.99 . ?
Cl5B C82B 1.718(17) . ?
C82B Cl6B 1.726(16) . ?
C82B H82C 0.99 . ?
C82B H82D 0.99 . ?

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
C74 Ru1 C75 38.03(6) . . ?
C74 Ru1 C77 79.51(6) . . ?
C75 Ru1 C77 67.59(6) . . ?
C74 Ru1 C73 38.01(6) . . ?
C75 Ru1 C73 68.37(6) . . ?
C77 Ru1 C73 66.29(6) . . ?
C74 Ru1 C76 67.35(6) . . ?
C75 Ru1 C76 37.61(6) . . ?
C77 Ru1 C76 36.63(6) . . ?
C73 Ru1 C76 78.70(6) . . ?
C74 Ru1 C72 67.77(6) . . ?
C75 Ru1 C72 80.81(6) . . ?
C77 Ru1 C72 37.39(6) . . ?
C73 Ru1 C72 36.55(6) . . ?
C76 Ru1 C72 66.99(6) . . ?
C74 Ru1 S1 119.25(4) . . ?
C75 Ru1 S1 96.22(4) . . ?
C77 Ru1 S1 126.33(4) . . ?
C73 Ru1 S1 155.93(4) . . ?
C76 Ru1 S1 100.64(4) . . ?
C72 Ru1 S1 163.23(4) . . ?
C74 Ru1 S2 95.10(4) . . ?
C75 Ru1 S2 118.59(4) . . ?
C77 Ru1 S2 160.80(4) . . ?
C73 Ru1 S2 98.13(4) . . ?
C76 Ru1 S2 155.58(4) . . ?
C72 Ru1 S2 123.55(4) . . ?
S1 Ru1 S2 72.405(13) . . ?
C74 Ru1 Cl1 155.10(4) . . ?
C75 Ru1 Cl1 153.31(4) . . ?
C77 Ru1 Cl1 90.10(4) . . ?
C73 Ru1 Cl1 117.10(4) . . ?
C76 Ru1 Cl1 115.87(4) . . ?
C72 Ru1 Cl1 90.25(4) . . ?
S1 Ru1 Cl1 85.128(15) . . ?
S2 Ru1 Cl1 87.314(14) . . ?
C1 S1 Ru1 88.27(5) . . ?
C1 S2 Ru1 88.28(5) . . ?
C2 C1 S2 123.64(11) . . ?
C2 C1 S1 125.81(11) . . ?
S2 C1 S1 110.47(8) . . ?
C2 N1 C3 109.24(12) . . ?
C2 N1 C5 124.88(12) . . ?
C3 N1 C5 125.88(12) . . ?
N2 C2 N1 106.89(12) . . ?
N2 C2 C1 126.42(13) . . ?
N1 C2 C1 126.68(12) . . ?
C4 C3 N1 107.12(12) . . ?
C4 C3 H3 126.4 . . ?
N1 C3 H3 126.4 . . ?
C3 C4 N2 107.75(12) . . ?
C3 C4 H4 126.1 . . ?
N2 C4 H4 126.1 . . ?
C2 N2 C4 108.99(12) . . ?
C2 N2 C38 130.04(12) . . ?
C4 N2 C38 120.57(12) . . ?
C10 C5 C6 122.83(13) . . ?
C10 C5 N1 118.55(12) . . ?
C6 C5 N1 118.61(12) . . ?
C7 C6 C5 117.62(13) . . ?
C7 C6 C25 122.34(13) . . ?
C5 C6 C25 119.98(12) . . ?
C6 C7 C8 121.64(14) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 118.60(13) . . ?
C7 C8 C11 120.92(14) . . ?
C9 C8 C11 120.48(14) . . ?
C10 C9 C8 121.72(13) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C5 117.27(13) . . ?
C9 C10 C12 122.51(13) . . ?
C5 C10 C12 120.10(12) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C11 H11D 109.5 . . ?
H11A C11 H11D 141.1 . . ?
H11B C11 H11D 56.3 . . ?
H11C C11 H11D 56.3 . . ?
C8 C11 H11E 109.5 . . ?
H11A C11 H11E 56.3 . . ?
H11B C11 H11E 141.1 . . ?
H11C C11 H11E 56.3 . . ?
H11D C11 H11E 109.5 . . ?
C8 C11 H11F 109.5 . . ?
H11A C11 H11F 56.3 . . ?
H11B C11 H11F 56.3 . . ?
H11C C11 H11F 141.1 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C19 C12 C10 114.43(12) . . ?
C19 C12 C13 110.57(12) . . ?
C10 C12 C13 109.90(12) . . ?
C19 C12 H12 107.2 . . ?
C10 C12 H12 107.2 . . ?
C13 C12 H12 107.2 . . ?
C18 C13 C14 118.65(14) . . ?
C18 C13 C12 121.48(13) . . ?
C14 C13 C12 119.87(13) . . ?
C15 C14 C13 120.51(15) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.58(16) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.17(16) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.46(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.57(15) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 118.62(15) . . ?
C20 C19 C12 120.24(14) . . ?
C24 C19 C12 121.10(14) . . ?
C19 C20 C21 120.42(17) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.34(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.72(17) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.01(18) . . ?
C22 C23 H23 120 . . ?
C24 C23 H23 120 . . ?
C23 C24 C19 120.87(16) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C6 C25 C32 113.71(12) . . ?
C6 C25 C26 111.06(12) . . ?
C32 C25 C26 112.18(12) . . ?
C6 C25 H25 106.4 . . ?
C32 C25 H25 106.4 . . ?
C26 C25 H25 106.4 . . ?
C27 C26 C31 118.59(14) . . ?
C27 C26 C25 122.33(13) . . ?
C31 C26 C25 119.08(13) . . ?
C28 C27 C26 120.63(15) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.18(17) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.67(16) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.18(16) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.69(15) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C33 C32 C37 118.91(14) . . ?
C33 C32 C25 119.46(14) . . ?
C37 C32 C25 121.60(14) . . ?
C32 C33 C34 120.82(16) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 119.84(17) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 119.80(16) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.53(17) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 120.06(16) . . ?
C36 C37 H37 120 . . ?
C32 C37 H37 120 . . ?
C39 C38 C43 122.40(13) . . ?
C39 C38 N2 117.82(12) . . ?
C43 C38 N2 119.28(12) . . ?
C42 C43 C38 117.12(13) . . ?
C42 C43 C58 120.44(13) . . ?
C38 C43 C58 122.43(13) . . ?
C38 C39 C40 117.66(13) . . ?
C38 C39 C45 122.85(13) . . ?
C40 C39 C45 119.48(13) . . ?
C43 C42 C41 122.42(14) . . ?
C43 C42 H40 118.8 . . ?
C41 C42 H40 118.8 . . ?
C40 C41 C42 118.58(14) . . ?
C40 C41 C44 120.89(14) . . ?
C42 C41 C44 120.53(14) . . ?
C41 C40 C39 121.64(14) . . ?
C41 C40 H42 119.2 . . ?
C39 C40 H42 119.2 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C46 112.20(12) . . ?
C39 C45 C52 110.00(12) . . ?
C46 C45 C52 113.78(12) . . ?
C39 C45 H45 106.8 . . ?
C46 C45 H45 106.8 . . ?
C52 C45 H45 106.8 . . ?
C51 C46 C47 117.85(15) . . ?
C51 C46 C45 118.71(14) . . ?
C47 C46 C45 123.41(14) . . ?
C46 C47 C48 120.70(17) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 120.38(18) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 119.59(16) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C51 120.15(17) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 121.31(16) . . ?
C50 C51 H51 119.3 . . ?
C46 C51 H51 119.3 . . ?
C57 C52 C53 118.79(15) . . ?
C57 C52 C45 123.20(14) . . ?
C53 C52 C45 117.97(14) . . ?
C54 C53 C52 120.75(17) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120.04(18) . . ?
C53 C54 H54 120 . . ?
C55 C54 H54 120 . . ?
C56 C55 C54 119.54(16) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C57 120.66(17) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C52 120.21(16) . . ?
C56 C57 H57 119.9 . . ?
C52 C57 H57 119.9 . . ?
C43 C58 C65 112.47(12) . . ?
C43 C58 C59 111.97(12) . . ?
C65 C58 C59 111.20(12) . . ?
C43 C58 H58 106.9 . . ?
C65 C58 H58 106.9 . . ?
C59 C58 H58 106.9 . . ?
C60 C59 C64 118.89(15) . . ?
C60 C59 C58 120.14(14) . . ?
C64 C59 C58 120.96(14) . . ?
C59 C60 C61 120.16(18) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 120.74(18) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 119.27(17) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C62 C63 C64 120.40(18) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C59 120.51(17) . . ?
C63 C64 H64 119.7 . . ?
C59 C64 H64 119.7 . . ?
C70 C65 C66 118.64(14) . . ?
C70 C65 C58 123.20(13) . . ?
C66 C65 C58 118.16(13) . . ?
C67 C66 C65 120.64(15) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 120.07(15) . . ?
C66 C67 H67 120 . . ?
C68 C67 H67 120 . . ?
C69 C68 C67 119.99(15) . . ?
C69 C68 H68 120 . . ?
C67 C68 H68 120 . . ?
C68 C69 C70 119.85(15) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C65 C70 C69 120.75(15) . . ?
C65 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C77 117.84(14) . . ?
C73 C72 C71 121.80(16) . . ?
C77 C72 C71 120.34(15) . . ?
C73 C72 Ru1 70.66(9) . . ?
C77 C72 Ru1 70.13(9) . . ?
C71 C72 Ru1 129.14(12) . . ?
C72 C73 C74 120.66(14) . . ?
C72 C73 Ru1 72.79(9) . . ?
C74 C73 Ru1 68.63(8) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
Ru1 C73 H73 131.8 . . ?
C75 C74 C73 121.23(14) . . ?
C75 C74 Ru1 72.25(8) . . ?
C73 C74 Ru1 73.35(9) . . ?
C75 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
Ru1 C74 H74 127.1 . . ?
C74 C75 C76 117.77(14) . . ?
C74 C75 C78 119.61(14) . . ?
C76 C75 C78 122.62(14) . . ?
C74 C75 Ru1 69.72(8) . . ?
C76 C75 Ru1 72.69(8) . . ?
C78 C75 Ru1 128.73(10) . . ?
C77 C76 C75 120.57(14) . . ?
C77 C76 Ru1 71.15(9) . . ?
C75 C76 Ru1 69.71(8) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
Ru1 C76 H76 132.5 . . ?
C76 C77 C72 121.77(14) . . ?
C76 C77 Ru1 72.21(9) . . ?
C72 C77 Ru1 72.48(9) . . ?
C76 C77 H77 119.1 . . ?
C72 C77 H77 119.1 . . ?
Ru1 C77 H77 128.6 . . ?
C75 C78 C80 113.59(14) . . ?
C75 C78 C79 110.00(13) . . ?
C80 C78 C79 109.96(14) . . ?
C75 C78 H78 107.7 . . ?
C80 C78 H78 107.7 . . ?
C79 C78 H78 107.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Cl3 C81 Cl2 111.15(11) . . ?
Cl3 C81 H81A 109.4 . . ?
Cl2 C81 H81A 109.4 . . ?
Cl3 C81 H81B 109.4 . . ?
Cl2 C81 H81B 109.4 . . ?
H81A C81 H81B 108 . . ?
Cl5 C82 Cl6 114.12(18) . . ?
Cl5 C82 H82A 108.7 . . ?
Cl6 C82 H82A 108.7 . . ?
Cl5 C82 H82B 108.7 . . ?
Cl6 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
Cl5B C82B Cl6B 95.9(9) . . ?
Cl5B C82B H82C 112.6 . . ?
Cl6B C82B H82C 112.6 . . ?
Cl5B C82B H82D 112.6 . . ?
Cl6B C82B H82D 112.6 . . ?
H82C C82B H82D 110.1 . . ?
F5 P1 F3 92.10(11) . . ?
F5 P1 F1 90.94(9) . . ?
F3 P1 F1 90.40(9) . . ?
F5 P1 F6 178.61(10) . . ?
F3 P1 F6 88.74(9) . . ?
F1 P1 F6 90.17(8) . . ?
F5 P1 F4 90.25(11) . . ?
F3 P1 F4 177.35(10) . . ?
F1 P1 F4 90.79(9) . . ?
F6 P1 F4 88.89(8) . . ?
F5 P1 F2 88.92(9) . . ?
F3 P1 F2 89.05(9) . . ?
F1 P1 F2 179.43(10) . . ?
F6 P1 F2 89.98(8) . . ?
F4 P1 F2 89.76(9) . . ?

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
Ru1 S2 C1 C2 170.11(12) . . . . ?
Ru1 S2 C1 S1 -6.83(7) . . . . ?
Ru1 S1 C1 C2 -170.02(12) . . . . ?
Ru1 S1 C1 S2 6.83(7) . . . . ?
C3 N1 C2 N2 0.62(15) . . . . ?
C5 N1 C2 N2 -179.37(12) . . . . ?
C3 N1 C2 C1 -179.84(13) . . . . ?
C5 N1 C2 C1 0.2(2) . . . . ?
S2 C1 C2 N2 6.1(2) . . . . ?
S1 C1 C2 N2 -177.46(11) . . . . ?
S2 C1 C2 N1 -173.38(11) . . . . ?
S1 C1 C2 N1 3.1(2) . . . . ?
C2 N1 C3 C4 -0.41(16) . . . . ?
C5 N1 C3 C4 179.57(13) . . . . ?
N1 C3 C4 N2 0.04(16) . . . . ?
N1 C2 N2 C4 -0.59(15) . . . . ?
C1 C2 N2 C4 179.87(13) . . . . ?
N1 C2 N2 C38 -173.25(13) . . . . ?
C1 C2 N2 C38 7.2(2) . . . . ?
C3 C4 N2 C2 0.34(16) . . . . ?
C3 C4 N2 C38 173.82(12) . . . . ?
C2 N1 C5 C10 89.77(17) . . . . ?
C3 N1 C5 C10 -90.21(17) . . . . ?
C2 N1 C5 C6 -89.13(17) . . . . ?
C3 N1 C5 C6 90.89(17) . . . . ?
C10 C5 C6 C7 -5.4(2) . . . . ?
N1 C5 C6 C7 173.48(13) . . . . ?
C10 C5 C6 C25 171.86(13) . . . . ?
N1 C5 C6 C25 -9.29(19) . . . . ?
C5 C6 C7 C8 0.7(2) . . . . ?
C25 C6 C7 C8 -176.47(14) . . . . ?
C6 C7 C8 C9 4.0(2) . . . . ?
C6 C7 C8 C11 -176.54(15) . . . . ?
C7 C8 C9 C10 -4.3(2) . . . . ?
C11 C8 C9 C10 176.23(15) . . . . ?
C8 C9 C10 C5 -0.1(2) . . . . ?
C8 C9 C10 C12 175.95(14) . . . . ?
C6 C5 C10 C9 5.1(2) . . . . ?
N1 C5 C10 C9 -173.79(13) . . . . ?
C6 C5 C10 C12 -171.08(13) . . . . ?
N1 C5 C10 C12 10.1(2) . . . . ?
C9 C10 C12 C19 15.0(2) . . . . ?
C5 C10 C12 C19 -169.04(13) . . . . ?
C9 C10 C12 C13 -110.06(16) . . . . ?
C5 C10 C12 C13 65.87(17) . . . . ?
C19 C12 C13 C18 -98.60(16) . . . . ?
C10 C12 C13 C18 28.68(19) . . . . ?
C19 C12 C13 C14 81.93(17) . . . . ?
C10 C12 C13 C14 -150.78(14) . . . . ?
C18 C13 C14 C15 -1.8(2) . . . . ?
C12 C13 C14 C15 177.67(16) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 1.5(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C14 C13 C18 C17 2.4(2) . . . . ?
C12 C13 C18 C17 -177.06(15) . . . . ?
C16 C17 C18 C13 -1.1(3) . . . . ?
C10 C12 C19 C20 102.48(17) . . . . ?
C13 C12 C19 C20 -132.78(15) . . . . ?
C10 C12 C19 C24 -80.13(18) . . . . ?
C13 C12 C19 C24 44.61(19) . . . . ?
C24 C19 C20 C21 -0.1(3) . . . . ?
C12 C19 C20 C21 177.37(16) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C19 1.7(3) . . . . ?
C20 C19 C24 C23 -1.2(3) . . . . ?
C12 C19 C24 C23 -178.60(15) . . . . ?
C7 C6 C25 C32 -18.0(2) . . . . ?
C5 C6 C25 C32 164.89(13) . . . . ?
C7 C6 C25 C26 109.64(15) . . . . ?
C5 C6 C25 C26 -67.45(17) . . . . ?
C6 C25 C26 C27 -29.03(19) . . . . ?
C32 C25 C26 C27 99.45(17) . . . . ?
C6 C25 C26 C31 150.69(13) . . . . ?
C32 C25 C26 C31 -80.82(17) . . . . ?
C31 C26 C27 C28 -2.5(2) . . . . ?
C25 C26 C27 C28 177.24(15) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
C28 C29 C30 C31 -1.2(3) . . . . ?
C29 C30 C31 C26 -0.7(3) . . . . ?
C27 C26 C31 C30 2.6(2) . . . . ?
C25 C26 C31 C30 -177.16(14) . . . . ?
C6 C25 C32 C33 -81.29(17) . . . . ?
C26 C25 C32 C33 151.63(14) . . . . ?
C6 C25 C32 C37 100.57(17) . . . . ?
C26 C25 C32 C37 -26.5(2) . . . . ?
C37 C32 C33 C34 1.8(2) . . . . ?
C25 C32 C33 C34 -176.38(14) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C36 -1.1(3) . . . . ?
C34 C35 C36 C37 2.2(3) . . . . ?
C35 C36 C37 C32 -1.3(3) . . . . ?
C33 C32 C37 C36 -0.7(2) . . . . ?
C25 C32 C37 C36 177.43(15) . . . . ?
C2 N2 C38 C39 93.13(18) . . . . ?
C4 N2 C38 C39 -78.80(17) . . . . ?
C2 N2 C38 C43 -94.88(18) . . . . ?
C4 N2 C38 C43 93.19(16) . . . . ?
C39 C38 C43 C42 2.6(2) . . . . ?
N2 C38 C43 C42 -168.96(13) . . . . ?
C39 C38 C43 C58 -178.50(14) . . . . ?
N2 C38 C43 C58 9.9(2) . . . . ?
C43 C38 C39 C40 -4.7(2) . . . . ?
N2 C38 C39 C40 166.99(13) . . . . ?
C43 C38 C39 C45 173.94(14) . . . . ?
N2 C38 C39 C45 -14.3(2) . . . . ?
C38 C43 C42 C41 1.5(2) . . . . ?
C58 C43 C42 C41 -177.35(14) . . . . ?
C43 C42 C41 C40 -3.4(2) . . . . ?
C43 C42 C41 C44 176.95(15) . . . . ?
C42 C41 C40 C39 1.1(2) . . . . ?
C44 C41 C40 C39 -179.20(16) . . . . ?
C38 C39 C40 C41 2.8(2) . . . . ?
C45 C39 C40 C41 -175.95(14) . . . . ?
C38 C39 C45 C46 -101.21(16) . . . . ?
C40 C39 C45 C46 77.44(17) . . . . ?
C38 C39 C45 C52 131.05(15) . . . . ?
C40 C39 C45 C52 -50.30(18) . . . . ?
C39 C45 C46 C51 143.59(14) . . . . ?
C52 C45 C46 C51 -90.72(17) . . . . ?
C39 C45 C46 C47 -38.5(2) . . . . ?
C52 C45 C46 C47 87.24(18) . . . . ?
C51 C46 C47 C48 -0.5(2) . . . . ?
C45 C46 C47 C48 -178.44(16) . . . . ?
C46 C47 C48 C49 0.3(3) . . . . ?
C47 C48 C49 C50 0.6(3) . . . . ?
C48 C49 C50 C51 -1.4(3) . . . . ?
C49 C50 C51 C46 1.3(3) . . . . ?
C47 C46 C51 C50 -0.3(2) . . . . ?
C45 C46 C51 C50 177.76(15) . . . . ?
C39 C45 C52 C57 98.27(17) . . . . ?
C46 C45 C52 C57 -28.6(2) . . . . ?
C39 C45 C52 C53 -79.66(17) . . . . ?
C46 C45 C52 C53 153.49(14) . . . . ?
C57 C52 C53 C54 -0.2(2) . . . . ?
C45 C52 C53 C54 177.81(15) . . . . ?
C52 C53 C54 C55 0.6(3) . . . . ?
C53 C54 C55 C56 -0.5(3) . . . . ?
C54 C55 C56 C57 0.1(3) . . . . ?
C55 C56 C57 C52 0.3(2) . . . . ?
C53 C52 C57 C56 -0.2(2) . . . . ?
C45 C52 C57 C56 -178.13(14) . . . . ?
C42 C43 C58 C65 92.07(16) . . . . ?
C38 C43 C58 C65 -86.76(17) . . . . ?
C42 C43 C58 C59 -34.01(19) . . . . ?
C38 C43 C58 C59 147.16(14) . . . . ?
C43 C58 C59 C60 -96.33(17) . . . . ?
C65 C58 C59 C60 136.90(15) . . . . ?
C43 C58 C59 C64 83.26(17) . . . . ?
C65 C58 C59 C64 -43.51(19) . . . . ?
C64 C59 C60 C61 -1.3(2) . . . . ?
C58 C59 C60 C61 178.34(15) . . . . ?
C59 C60 C61 C62 0.0(3) . . . . ?
C60 C61 C62 C63 0.6(3) . . . . ?
C61 C62 C63 C64 0.1(3) . . . . ?
C62 C63 C64 C59 -1.3(3) . . . . ?
C60 C59 C64 C63 1.9(2) . . . . ?
C58 C59 C64 C63 -177.69(15) . . . . ?
C43 C58 C65 C70 2.1(2) . . . . ?
C59 C58 C65 C70 128.57(15) . . . . ?
C43 C58 C65 C66 -178.46(13) . . . . ?
C59 C58 C65 C66 -51.97(18) . . . . ?
C70 C65 C66 C67 0.0(2) . . . . ?
C58 C65 C66 C67 -179.49(14) . . . . ?
C65 C66 C67 C68 1.7(2) . . . . ?
C66 C67 C68 C69 -1.3(2) . . . . ?
C67 C68 C69 C70 -0.6(2) . . . . ?
C66 C65 C70 C69 -2.0(2) . . . . ?
C58 C65 C70 C69 177.49(14) . . . . ?
C68 C69 C70 C65 2.3(2) . . . . ?
C77 C72 C73 C74 2.5(2) . . . . ?
C71 C72 C73 C74 -175.89(15) . . . . ?
Ru1 C72 C73 C74 -51.17(13) . . . . ?
C77 C72 C73 Ru1 53.66(13) . . . . ?
C71 C72 C73 Ru1 -124.72(16) . . . . ?
C72 C73 C74 C75 -3.4(2) . . . . ?
Ru1 C73 C74 C75 -56.40(12) . . . . ?
C72 C73 C74 Ru1 53.04(13) . . . . ?
C73 C74 C75 C76 0.5(2) . . . . ?
Ru1 C74 C75 C76 -56.41(12) . . . . ?
C73 C74 C75 C78 -179.23(14) . . . . ?
Ru1 C74 C75 C78 123.86(13) . . . . ?
C73 C74 C75 Ru1 56.92(13) . . . . ?
C74 C75 C76 C77 3.1(2) . . . . ?
C78 C75 C76 C77 -177.15(14) . . . . ?
Ru1 C75 C76 C77 -51.80(13) . . . . ?
C74 C75 C76 Ru1 54.93(12) . . . . ?
C78 C75 C76 Ru1 -125.35(14) . . . . ?
C75 C76 C77 C72 -4.1(2) . . . . ?
Ru1 C76 C77 C72 -55.21(13) . . . . ?
C75 C76 C77 Ru1 51.16(13) . . . . ?
C73 C72 C77 C76 1.2(2) . . . . ?
C71 C72 C77 C76 179.58(15) . . . . ?
Ru1 C72 C77 C76 55.09(13) . . . . ?
C73 C72 C77 Ru1 -53.91(13) . . . . ?
C71 C72 C77 Ru1 124.49(15) . . . . ?
C74 C75 C78 C80 -165.99(14) . . . . ?
C76 C75 C78 C80 14.3(2) . . . . ?
Ru1 C75 C78 C80 -79.17(17) . . . . ?
C74 C75 C78 C79 70.26(19) . . . . ?
C76 C75 C78 C79 -109.45(17) . . . . ?
Ru1 C75 C78 C79 157.08(13) . . . . ?

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
C4 H4 F2 0.95 2.42 3.365(2) 170.7 1_455

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1548625'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;

_audit_creation_date             2017-04-07T11:24:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C73 H56 Br N2 O3 Re S2, 0.5(C6 H14)'
_chemical_formula_sum            'C76 H63 Br N2 O3 Re S2'
_chemical_formula_weight         1382.51

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0675(6)
_cell_length_b                   22.5430(11)
_cell_length_c                   22.5273(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.971(2)
_cell_angle_gamma                90
_cell_volume                     6410.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1903
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.41
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2796

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_T_max  0.7146
_shelx_estimated_absorpt_T_min   0.559
_shelx_estimated_absorpt_T_max   0.779

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.044
_diffrn_reflns_number            126657
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             17236
_reflns_number_gt                13695
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+5.4504P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17236
_refine_ls_number_parameters     806
_refine_ls_number_restraints     36
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.87439(17) 0.19719(10) 0.26563(10) 0.0126(5) Uani 1 1 d . . . . .
C2 C 0.92522(17) 0.22375(9) 0.32511(10) 0.0111(4) Uani 1 1 d . . . . .
C3 C 1.02892(18) 0.23651(10) 0.41997(11) 0.0143(5) Uani 1 1 d . . . . .
H3 H 1.0794 0.2292 0.4579 0.017 Uiso 1 1 calc R U . . .
C4 C 0.97473(17) 0.28732(10) 0.40306(10) 0.0139(5) Uani 1 1 d . . . . .
H4 H 0.9794 0.3222 0.4272 0.017 Uiso 1 1 calc R U . . .
C5 C 1.02895(17) 0.13564(10) 0.37327(10) 0.0126(4) Uani 1 1 d . . . . .
C6 C 0.97212(17) 0.09502(10) 0.39906(10) 0.0116(4) Uani 1 1 d . . . . .
C7 C 0.99145(17) 0.03500(10) 0.39181(10) 0.0136(5) Uani 1 1 d . . . . .
H7 H 0.9539 0.0062 0.4087 0.016 Uiso 1 1 calc R U . . .
C8 C 1.06459(18) 0.01639(10) 0.36042(11) 0.0156(5) Uani 1 1 d . . . . .
C9 C 1.12545(18) 0.05904(10) 0.34067(11) 0.0161(5) Uani 1 1 d . . . . .
H9 H 1.1793 0.0465 0.3221 0.019 Uiso 1 1 calc R U . . .
C10 C 1.10999(17) 0.11912(10) 0.34723(11) 0.0140(5) Uani 1 1 d . . . . .
C11 C 0.90087(17) 0.11716(10) 0.43833(11) 0.0133(5) Uani 1 1 d . . . . .
H11 H 0.8693 0.1553 0.4195 0.016 Uiso 1 1 calc R U . . .
C12 C 0.97028(19) 0.13261(10) 0.50227(11) 0.0167(5) Uani 1 1 d . . . . .
C13 C 0.9418(2) 0.17956(12) 0.53445(12) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.8776 0.2003 0.5176 0.034 Uiso 1 1 calc R U . . .
C14 C 1.0064(3) 0.19662(14) 0.59122(14) 0.0416(8) Uani 1 1 d . . . . .
H14 H 0.9859 0.2288 0.6129 0.05 Uiso 1 1 calc R U . . .
C15 C 1.0998(3) 0.16706(15) 0.61603(13) 0.0408(9) Uani 1 1 d . . . . .
H15 H 1.1436 0.1788 0.6548 0.049 Uiso 1 1 calc R U . . .
C16 C 1.1295(2) 0.12072(14) 0.58491(13) 0.0327(7) Uani 1 1 d . . . . .
H16 H 1.1941 0.1004 0.6021 0.039 Uiso 1 1 calc R U . . .
C17 C 1.06542(19) 0.10327(12) 0.52824(11) 0.0215(5) Uani 1 1 d . . . . .
H17 H 1.0866 0.071 0.507 0.026 Uiso 1 1 calc R U . . .
C18 C 0.80838(17) 0.07615(10) 0.43838(11) 0.0151(5) Uani 1 1 d . . . . .
C19 C 0.8054(2) 0.04020(11) 0.48733(13) 0.0247(6) Uani 1 1 d . . . . .
H19 H 0.8635 0.0404 0.5229 0.03 Uiso 1 1 calc R U . . .
C20 C 0.7189(2) 0.00358(12) 0.48580(14) 0.0313(7) Uani 1 1 d . . . . .
H20 H 0.7184 -0.021 0.52 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6345(2) 0.00309(13) 0.43472(14) 0.0320(7) Uani 1 1 d . . . . .
H21 H 0.5753 -0.0218 0.4335 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6356(2) 0.03875(13) 0.38538(14) 0.0325(7) Uani 1 1 d . . . . .
H22 H 0.5774 0.0382 0.3499 0.039 Uiso 1 1 calc R U . . .
C23 C 0.7215(2) 0.07564(12) 0.38708(12) 0.0242(6) Uani 1 1 d . . . . .
H23 H 0.7211 0.1007 0.3531 0.029 Uiso 1 1 calc R U . . .
C24 C 1.0788(2) -0.04832(10) 0.34816(12) 0.0212(5) Uani 1 1 d . . . . .
H24A H 1.0601 -0.0553 0.3037 0.032 Uiso 1 1 calc R U . . .
H24B H 1.0328 -0.0721 0.3669 0.032 Uiso 1 1 calc R U . . .
H24C H 1.1528 -0.0596 0.3659 0.032 Uiso 1 1 calc R U . . .
C25 C 1.18287(18) 0.16530(10) 0.33047(11) 0.0161(5) Uani 1 1 d . . . . .
H25 H 1.1376 0.2005 0.3144 0.019 Uiso 1 1 calc R U . . .
C26 C 1.26536(18) 0.18631(10) 0.38803(12) 0.0178(5) Uani 1 1 d . . . . .
C27 C 1.27191(19) 0.16421(12) 0.44631(12) 0.0238(6) Uani 1 1 d . . . . .
H27 H 1.2258 0.1331 0.4513 0.029 Uiso 1 1 calc R U . . .
C28 C 1.3449(2) 0.18676(12) 0.49766(13) 0.0282(6) Uani 1 1 d . . . . .
H28 H 1.3477 0.1713 0.5373 0.034 Uiso 1 1 calc R U . . .
C29 C 1.4130(2) 0.23144(12) 0.49104(13) 0.0293(6) Uani 1 1 d . . . . .
H29 H 1.4625 0.2472 0.526 0.035 Uiso 1 1 calc R U . . .
C30 C 1.4087(2) 0.25314(12) 0.43310(14) 0.0304(7) Uani 1 1 d . . . . .
H30 H 1.4561 0.2836 0.4283 0.037 Uiso 1 1 calc R U . . .
C31 C 1.3361(2) 0.23092(11) 0.38204(13) 0.0247(6) Uani 1 1 d . . . . .
H31 H 1.3342 0.2462 0.3425 0.03 Uiso 1 1 calc R U . . .
C32 C 1.22932(19) 0.14440(11) 0.27871(12) 0.0190(5) Uani 1 1 d . . . . .
C33 C 1.1683(2) 0.14802(12) 0.21855(13) 0.0275(6) Uani 1 1 d . . . . .
H33 H 1.0999 0.1656 0.2102 0.033 Uiso 1 1 calc R U . . .
C34 C 1.2054(2) 0.12645(14) 0.17058(14) 0.0372(7) Uani 1 1 d . . . . .
H34 H 1.1621 0.1286 0.1297 0.045 Uiso 1 1 calc R U . . .
C35 C 1.3055(2) 0.10173(13) 0.18201(15) 0.0359(7) Uani 1 1 d . . . . .
H35 H 1.3315 0.0873 0.1491 0.043 Uiso 1 1 calc R U . . .
C36 C 1.3668(2) 0.09822(12) 0.24142(15) 0.0329(7) Uani 1 1 d . . . . .
H36 H 1.4355 0.0811 0.2494 0.039 Uiso 1 1 calc R U . . .
C37 C 1.3300(2) 0.11923(11) 0.28990(13) 0.0246(6) Uani 1 1 d . . . . .
H37 H 1.3733 0.1165 0.3308 0.029 Uiso 1 1 calc R U . . .
C38 C 0.85442(17) 0.32917(9) 0.30981(10) 0.0129(5) Uani 1 1 d . . . . .
C39 C 0.74677(17) 0.33698(10) 0.30575(10) 0.0132(5) Uani 1 1 d . . . . .
C40 C 0.70118(19) 0.38851(10) 0.27682(11) 0.0167(5) Uani 1 1 d . . . . .
H40 H 0.6281 0.3955 0.2732 0.02 Uiso 1 1 calc R U . . .
C41 C 0.75783(19) 0.43007(10) 0.25303(11) 0.0174(5) Uani 1 1 d . . . . .
C42 C 0.86392(18) 0.41923(10) 0.25660(11) 0.0173(5) Uani 1 1 d . . . . .
H42 H 0.9025 0.4467 0.2388 0.021 Uiso 1 1 calc R U . . .
C43 C 0.91450(18) 0.36899(10) 0.28568(11) 0.0153(5) Uani 1 1 d . . . . .
C44 C 0.68197(18) 0.29199(10) 0.33145(11) 0.0158(5) Uani 1 1 d . . . . .
H44 H 0.7026 0.2518 0.3198 0.019 Uiso 1 1 calc R U . . .
C45 C 0.7055(2) 0.29320(13) 0.40122(12) 0.0251(6) Uani 1 1 d . U . . .
C46 C 0.6784(11) 0.2386(7) 0.4272(6) 0.026(2) Uani 0.64(4) 1 d . . P A 1
H46 H 0.6554 0.2048 0.4022 0.031 Uiso 0.64(4) 1 calc R U P A 1
C47 C 0.6871(10) 0.2372(8) 0.4896(7) 0.040(3) Uani 0.64(4) 1 d . . P A 1
H47 H 0.6677 0.2021 0.5073 0.048 Uiso 0.64(4) 1 calc R U P A 1
C48 C 0.7231(13) 0.2855(9) 0.5268(6) 0.045(4) Uani 0.64(4) 1 d . . P A 1
H48 H 0.7299 0.2835 0.5697 0.054 Uiso 0.64(4) 1 calc R U P A 1
C49 C 0.7493(14) 0.3370(9) 0.5004(6) 0.049(4) Uani 0.64(4) 1 d . . P A 1
H49 H 0.7704 0.3707 0.5261 0.059 Uiso 0.64(4) 1 calc R U P A 1
C50 C 0.7463(3) 0.34234(15) 0.43601(14) 0.0394(8) Uani 1 1 d . U . . .
H50 H 0.7703 0.3766 0.4191 0.047 Uiso 1 1 calc R U . A 1
C51 C 0.56299(18) 0.29865(11) 0.30255(11) 0.0174(5) Uani 1 1 d . . . . .
C52 C 0.5046(2) 0.34268(11) 0.32247(12) 0.0219(5) Uani 1 1 d . . . . .
H52 H 0.5376 0.3669 0.3565 0.026 Uiso 1 1 calc R U . . .
C53 C 0.3981(2) 0.35121(12) 0.29259(14) 0.0289(6) Uani 1 1 d . . . . .
H53 H 0.3593 0.382 0.3056 0.035 Uiso 1 1 calc R U . . .
C54 C 0.3493(2) 0.31530(14) 0.24457(13) 0.0317(7) Uani 1 1 d . . . . .
H54 H 0.2768 0.3215 0.2241 0.038 Uiso 1 1 calc R U . . .
C55 C 0.4052(2) 0.27019(14) 0.22599(13) 0.0317(7) Uani 1 1 d . . . . .
H55 H 0.3705 0.2444 0.1937 0.038 Uiso 1 1 calc R U . . .
C56 C 0.5126(2) 0.26235(12) 0.25452(12) 0.0238(6) Uani 1 1 d . . . . .
H56 H 0.5512 0.2319 0.2408 0.029 Uiso 1 1 calc R U . . .
C57 C 0.7068(2) 0.48640(11) 0.22503(13) 0.0248(6) Uani 1 1 d . . . . .
H57A H 0.6953 0.4847 0.1803 0.037 Uiso 1 1 calc R U . . .
H57B H 0.753 0.52 0.2414 0.037 Uiso 1 1 calc R U . . .
H57C H 0.6386 0.4914 0.235 0.037 Uiso 1 1 calc R U . . .
C58 C 1.03322(17) 0.36126(11) 0.29423(11) 0.0178(5) Uani 1 1 d . . . . .
H58 H 1.0481 0.3179 0.3006 0.021 Uiso 1 1 calc R U . . .
C59 C 1.09727(19) 0.39241(12) 0.35214(12) 0.0227(6) Uani 1 1 d . . . . .
C60 C 1.0633(2) 0.44341(13) 0.37519(14) 0.0332(7) Uani 1 1 d . . . . .
H60 H 0.9973 0.4607 0.3546 0.04 Uiso 1 1 calc R U . . .
C61 C 1.1253(3) 0.46977(15) 0.42843(14) 0.0426(8) Uani 1 1 d . . . . .
H61 H 1.1014 0.5048 0.444 0.051 Uiso 1 1 calc R U . . .
C62 C 1.2206(3) 0.44512(18) 0.45826(14) 0.0472(9) Uani 1 1 d . . . . .
H62 H 1.2628 0.4633 0.4944 0.057 Uiso 1 1 calc R U . . .
C63 C 1.2553(2) 0.39424(17) 0.43604(14) 0.0427(9) Uani 1 1 d . . . . .
H63 H 1.3212 0.3771 0.457 0.051 Uiso 1 1 calc R U . . .
C64 C 1.1945(2) 0.36808(14) 0.38334(13) 0.0311(7) Uani 1 1 d . . . . .
H64 H 1.219 0.333 0.3681 0.037 Uiso 1 1 calc R U . . .
C65 C 1.06602(18) 0.37854(11) 0.23640(12) 0.0179(5) Uani 1 1 d . . . . .
C66 C 1.1128(2) 0.43263(11) 0.23019(13) 0.0240(6) Uani 1 1 d . . . . .
H66 H 1.1278 0.4599 0.2634 0.029 Uiso 1 1 calc R U . . .
C67 C 1.1378(2) 0.44722(13) 0.17554(14) 0.0313(7) Uani 1 1 d . . . . .
H67 H 1.1688 0.4847 0.1717 0.038 Uiso 1 1 calc R U . . .
C68 C 1.1184(2) 0.40812(14) 0.12725(13) 0.0326(7) Uani 1 1 d . . . . .
H68 H 1.1363 0.4182 0.0902 0.039 Uiso 1 1 calc R U . . .
C69 C 1.0724(2) 0.35388(14) 0.13293(14) 0.0346(7) Uani 1 1 d . . . . .
H69 H 1.0587 0.3265 0.0998 0.042 Uiso 1 1 calc R U . . .
C70 C 1.0462(2) 0.33946(12) 0.18704(13) 0.0271(6) Uani 1 1 d . . . . .
H70 H 1.0142 0.3022 0.1904 0.033 Uiso 1 1 calc R U . . .
C71 C 0.7475(2) 0.05851(12) 0.12234(12) 0.0230(6) Uani 1 1 d . . . . .
C72 C 0.6638(2) 0.16540(12) 0.07400(12) 0.0273(6) Uani 1 1 d . . . . .
C73 C 0.8784(2) 0.15102(12) 0.10976(12) 0.0250(6) Uani 1 1 d . . . . .
C74 C 1.0225(3) 0.00098(15) 0.14609(17) 0.0534(10) Uani 1 1 d . . . . .
H74A H 1.0994 0.0068 0.1582 0.08 Uiso 1 1 calc R U . . .
H74B H 1.002 -0.026 0.1752 0.08 Uiso 1 1 calc R U . . .
H74C H 0.987 0.0393 0.1462 0.08 Uiso 1 1 calc R U . . .
C75 C 0.9890(3) -0.02629(14) 0.08013(16) 0.0452(9) Uani 1 1 d . . . . .
H75A H 1.0254 -0.0648 0.0802 0.054 Uiso 1 1 calc R U . . .
H75B H 0.9117 -0.034 0.069 0.054 Uiso 1 1 calc R U . . .
C76 C 1.0150(3) 0.01364(14) 0.03209(15) 0.0443(8) Uani 1 1 d . . . . .
H76A H 1.0919 0.0222 0.0438 0.053 Uiso 1 1 calc R U . . .
H76B H 0.977 0.0517 0.0312 0.053 Uiso 1 1 calc R U . . .
N1 N 0.99735(14) 0.19732(8) 0.37183(8) 0.0120(4) Uani 1 1 d . . . . .
N2 N 0.91154(14) 0.27944(8) 0.34450(8) 0.0116(4) Uani 1 1 d . . . . .
O1 O 0.73649(17) 0.00937(8) 0.10854(9) 0.0343(5) Uani 1 1 d . . . . .
O2 O 0.60364(17) 0.18082(9) 0.03013(9) 0.0421(6) Uani 1 1 d . . . . .
O3 O 0.94469(17) 0.15625(10) 0.08701(10) 0.0392(5) Uani 1 1 d . . . . .
S1 S 0.88303(5) 0.12421(2) 0.25096(3) 0.01459(12) Uani 1 1 d . . . . .
S2 S 0.80102(5) 0.23605(3) 0.20533(3) 0.01793(13) Uani 1 1 d . . . . .
Br1 Br 0.61023(2) 0.12227(2) 0.20029(2) 0.02942(7) Uani 1 1 d . . . . .
Re1 Re 0.76477(2) 0.14001(2) 0.14827(2) 0.01562(3) Uani 1 1 d . . . . .
C46B C 0.675(2) 0.2540(10) 0.4371(10) 0.025(3) Uani 0.36(4) 1 d . U P A 2
H46B H 0.6358 0.2206 0.4177 0.03 Uiso 0.36(4) 1 calc R U P A 2
C47B C 0.6965(17) 0.2577(13) 0.5018(9) 0.035(4) Uani 0.36(4) 1 d . U P A 2
H47B H 0.6765 0.2264 0.5248 0.042 Uiso 0.36(4) 1 calc R U P A 2
C48B C 0.746(2) 0.3061(13) 0.5302(11) 0.042(4) Uani 0.36(4) 1 d . U P A 2
H48B H 0.7589 0.3096 0.5736 0.05 Uiso 0.36(4) 1 calc R U P A 2
C49B C 0.777(2) 0.3499(14) 0.4979(11) 0.039(4) Uani 0.36(4) 1 d . U P A 2
H49B H 0.8161 0.3833 0.5169 0.046 Uiso 0.36(4) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.461(3) . ?
C1 S1 1.688(2) . ?
C1 S2 1.691(2) . ?
C2 N2 1.356(3) . ?
C2 N1 1.356(3) . ?
C3 C4 1.349(3) . ?
C3 N1 1.377(3) . ?
C3 H3 0.95 . ?
C4 N2 1.375(3) . ?
C4 H4 0.95 . ?
C5 C10 1.388(3) . ?
C5 C6 1.396(3) . ?
C5 N1 1.448(3) . ?
C6 C7 1.394(3) . ?
C6 C11 1.525(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.95 . ?
C8 C9 1.392(3) . ?
C8 C24 1.505(3) . ?
C9 C10 1.383(3) . ?
C9 H9 0.95 . ?
C10 C25 1.523(3) . ?
C11 C18 1.522(3) . ?
C11 C12 1.531(3) . ?
C11 H11 1 . ?
C12 C13 1.387(4) . ?
C12 C17 1.396(3) . ?
C13 C14 1.392(4) . ?
C13 H13 0.95 . ?
C14 C15 1.376(5) . ?
C14 H14 0.95 . ?
C15 C16 1.369(5) . ?
C15 H15 0.95 . ?
C16 C17 1.390(4) . ?
C16 H16 0.95 . ?
C17 H17 0.95 . ?
C18 C19 1.377(3) . ?
C18 C23 1.395(3) . ?
C19 C20 1.392(4) . ?
C19 H19 0.95 . ?
C20 C21 1.374(4) . ?
C20 H20 0.95 . ?
C21 C22 1.375(4) . ?
C21 H21 0.95 . ?
C22 C23 1.390(4) . ?
C22 H22 0.95 . ?
C23 H23 0.95 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C32 1.522(3) . ?
C25 C26 1.532(3) . ?
C25 H25 1 . ?
C26 C27 1.386(4) . ?
C26 C31 1.396(3) . ?
C27 C28 1.391(4) . ?
C27 H27 0.95 . ?
C28 C29 1.378(4) . ?
C28 H28 0.95 . ?
C29 C30 1.381(4) . ?
C29 H29 0.95 . ?
C30 C31 1.382(4) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C33 1.386(4) . ?
C32 C37 1.394(3) . ?
C33 C34 1.382(4) . ?
C33 H33 0.95 . ?
C34 C35 1.383(4) . ?
C34 H34 0.95 . ?
C35 C36 1.373(4) . ?
C35 H35 0.95 . ?
C36 C37 1.386(4) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C43 1.392(3) . ?
C38 C39 1.397(3) . ?
C38 N2 1.457(3) . ?
C39 C40 1.389(3) . ?
C39 C44 1.528(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.95 . ?
C41 C42 1.390(3) . ?
C41 C57 1.496(3) . ?
C42 C43 1.387(3) . ?
C42 H42 0.95 . ?
C43 C58 1.523(3) . ?
C44 C45 1.522(4) . ?
C44 C51 1.530(3) . ?
C44 H44 1 . ?
C45 C46B 1.33(2) . ?
C45 C50 1.382(4) . ?
C45 C46 1.446(12) . ?
C46 C47 1.379(12) . ?
C46 H46 0.95 . ?
C47 C48 1.382(11) . ?
C47 H47 0.95 . ?
C48 C49 1.387(14) . ?
C48 H48 0.95 . ?
C49 C50 1.446(15) . ?
C49 H49 0.95 . ?
C50 C49B 1.36(2) . ?
C50 H50 0.95 . ?
C51 C56 1.381(4) . ?
C51 C52 1.395(3) . ?
C52 C53 1.394(4) . ?
C52 H52 0.95 . ?
C53 C54 1.370(4) . ?
C53 H53 0.95 . ?
C54 C55 1.379(4) . ?
C54 H54 0.95 . ?
C55 C56 1.396(4) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 C65 1.524(3) . ?
C58 C59 1.527(3) . ?
C58 H58 1 . ?
C59 C60 1.381(4) . ?
C59 C64 1.395(4) . ?
C60 C61 1.395(4) . ?
C60 H60 0.95 . ?
C61 C62 1.371(5) . ?
C61 H61 0.95 . ?
C62 C63 1.375(5) . ?
C62 H62 0.95 . ?
C63 C64 1.379(4) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 C66 1.387(3) . ?
C65 C70 1.390(4) . ?
C66 C67 1.393(4) . ?
C66 H66 0.95 . ?
C67 C68 1.372(4) . ?
C67 H67 0.95 . ?
C68 C69 1.383(4) . ?
C68 H68 0.95 . ?
C69 C70 1.387(4) . ?
C69 H69 0.95 . ?
C70 H70 0.95 . ?
C71 O1 1.150(3) . ?
C71 Re1 1.923(3) . ?
C72 O2 1.147(3) . ?
C72 Re1 1.930(3) . ?
C73 O3 1.121(3) . ?
C73 Re1 1.919(3) . ?
C74 C75 1.562(5) . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 C76 1.512(4) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 C76 1.526(7) 3_755 ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
S1 Re1 2.4534(6) . ?
S2 Re1 2.4999(6) . ?
Br1 Re1 2.6141(3) . ?
C46B C47B 1.41(2) . ?
C46B H46B 0.95 . ?
C47B C48B 1.34(2) . ?
C47B H47B 0.95 . ?
C48B C49B 1.35(3) . ?
C48B H48B 0.95 . ?
C49B H49B 0.95 . ?

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
C2 C1 S1 122.78(16) . . ?
C2 C1 S2 123.61(16) . . ?
S1 C1 S2 113.61(13) . . ?
N2 C2 N1 106.25(18) . . ?
N2 C2 C1 127.46(19) . . ?
N1 C2 C1 126.29(19) . . ?
C4 C3 N1 107.1(2) . . ?
C4 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C3 C4 N2 107.6(2) . . ?
C3 C4 H4 126.2 . . ?
N2 C4 H4 126.2 . . ?
C10 C5 C6 123.1(2) . . ?
C10 C5 N1 119.5(2) . . ?
C6 C5 N1 117.4(2) . . ?
C7 C6 C5 117.1(2) . . ?
C7 C6 C11 122.8(2) . . ?
C5 C6 C11 119.8(2) . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 118.6(2) . . ?
C9 C8 C24 120.2(2) . . ?
C7 C8 C24 121.2(2) . . ?
C10 C9 C8 122.1(2) . . ?
C10 C9 H9 119 . . ?
C8 C9 H9 119 . . ?
C9 C10 C5 117.2(2) . . ?
C9 C10 C25 121.7(2) . . ?
C5 C10 C25 121.1(2) . . ?
C18 C11 C6 113.93(18) . . ?
C18 C11 C12 114.53(19) . . ?
C6 C11 C12 108.56(18) . . ?
C18 C11 H11 106.4 . . ?
C6 C11 H11 106.4 . . ?
C12 C11 H11 106.4 . . ?
C13 C12 C17 118.2(2) . . ?
C13 C12 C11 119.5(2) . . ?
C17 C12 C11 122.2(2) . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C19 C18 C23 118.2(2) . . ?
C19 C18 C11 123.0(2) . . ?
C23 C18 C11 118.7(2) . . ?
C18 C19 C20 121.3(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C8 C24 H24A 109.5 . . ?
C8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C25 C10 112.2(2) . . ?
C32 C25 C26 114.31(19) . . ?
C10 C25 C26 110.49(19) . . ?
C32 C25 H25 106.4 . . ?
C10 C25 H25 106.4 . . ?
C26 C25 H25 106.4 . . ?
C27 C26 C31 118.0(2) . . ?
C27 C26 C25 123.3(2) . . ?
C31 C26 C25 118.7(2) . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C33 C32 C37 118.6(2) . . ?
C33 C32 C25 119.2(2) . . ?
C37 C32 C25 122.1(2) . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C32 120.0(3) . . ?
C36 C37 H37 120 . . ?
C32 C37 H37 120 . . ?
C43 C38 C39 123.6(2) . . ?
C43 C38 N2 116.30(19) . . ?
C39 C38 N2 120.0(2) . . ?
C40 C39 C38 116.0(2) . . ?
C40 C39 C44 121.4(2) . . ?
C38 C39 C44 122.6(2) . . ?
C41 C40 C39 122.7(2) . . ?
C41 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
C40 C41 C42 118.9(2) . . ?
C40 C41 C57 120.9(2) . . ?
C42 C41 C57 120.2(2) . . ?
C43 C42 C41 121.1(2) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C38 117.6(2) . . ?
C42 C43 C58 119.9(2) . . ?
C38 C43 C58 122.4(2) . . ?
C45 C44 C39 113.3(2) . . ?
C45 C44 C51 110.46(19) . . ?
C39 C44 C51 112.05(19) . . ?
C45 C44 H44 106.9 . . ?
C39 C44 H44 106.9 . . ?
C51 C44 H44 106.9 . . ?
C46B C45 C50 108.8(11) . . ?
C50 C45 C46 123.5(7) . . ?
C46B C45 C44 127.2(11) . . ?
C50 C45 C44 123.0(3) . . ?
C46 C45 C44 113.5(7) . . ?
C47 C46 C45 117.9(8) . . ?
C47 C46 H46 121 . . ?
C45 C46 H46 121 . . ?
C46 C47 C48 121.7(9) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 118.9(9) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C50 123.6(10) . . ?
C48 C49 H49 118.2 . . ?
C50 C49 H49 118.2 . . ?
C49B C50 C45 130.5(13) . . ?
C45 C50 C49 114.1(9) . . ?
C45 C50 H50 122.9 . . ?
C49 C50 H50 122.9 . . ?
C56 C51 C52 119.0(2) . . ?
C56 C51 C44 120.1(2) . . ?
C52 C51 C44 120.8(2) . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.0(3) . . ?
C53 C54 H54 120 . . ?
C55 C54 H54 120 . . ?
C54 C55 C56 120.1(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 120.4(3) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C41 C57 H57A 109.5 . . ?
C41 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C41 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C43 C58 C65 111.40(19) . . ?
C43 C58 C59 111.8(2) . . ?
C65 C58 C59 113.57(19) . . ?
C43 C58 H58 106.5 . . ?
C65 C58 H58 106.5 . . ?
C59 C58 H58 106.5 . . ?
C60 C59 C64 118.5(3) . . ?
C60 C59 C58 123.1(2) . . ?
C64 C59 C58 118.4(2) . . ?
C59 C60 C61 120.4(3) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 120 . . ?
C60 C61 H61 120 . . ?
C61 C62 C63 120.2(3) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C62 C63 C64 120.0(3) . . ?
C62 C63 H63 120 . . ?
C64 C63 H63 120 . . ?
C63 C64 C59 120.9(3) . . ?
C63 C64 H64 119.6 . . ?
C59 C64 H64 119.6 . . ?
C66 C65 C70 118.2(2) . . ?
C66 C65 C58 122.7(2) . . ?
C70 C65 C58 119.1(2) . . ?
C65 C66 C67 120.5(3) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 120.8(3) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 119.4(3) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C68 C69 C70 120.0(3) . . ?
C68 C69 H69 120 . . ?
C70 C69 H69 120 . . ?
C69 C70 C65 121.2(3) . . ?
C69 C70 H70 119.4 . . ?
C65 C70 H70 119.4 . . ?
O1 C71 Re1 177.9(2) . . ?
O2 C72 Re1 179.5(3) . . ?
O3 C73 Re1 178.6(3) . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C74 112.7(3) . . ?
C76 C75 H75A 109 . . ?
C74 C75 H75A 109 . . ?
C76 C75 H75B 109 . . ?
C74 C75 H75B 109 . . ?
H75A C75 H75B 107.8 . . ?
C75 C76 C76 112.8(3) . 3_755 ?
C75 C76 H76A 109 . . ?
C76 C76 H76A 109 3_755 . ?
C75 C76 H76B 109 . . ?
C76 C76 H76B 109 3_755 . ?
H76A C76 H76B 107.8 . . ?
C2 N1 C3 109.64(18) . . ?
C2 N1 C5 125.18(18) . . ?
C3 N1 C5 124.94(18) . . ?
C2 N2 C4 109.41(18) . . ?
C2 N2 C38 129.15(18) . . ?
C4 N2 C38 120.83(18) . . ?
C1 S1 Re1 89.16(8) . . ?
C1 S2 Re1 87.54(8) . . ?
C73 Re1 C71 91.74(11) . . ?
C73 Re1 C72 90.28(12) . . ?
C71 Re1 C72 91.12(11) . . ?
C73 Re1 S1 94.17(8) . . ?
C71 Re1 S1 98.26(8) . . ?
C72 Re1 S1 169.48(8) . . ?
C73 Re1 S2 93.12(8) . . ?
C71 Re1 S2 167.21(8) . . ?
C72 Re1 S2 100.67(8) . . ?
S1 Re1 S2 69.599(19) . . ?
C73 Re1 Br1 178.63(8) . . ?
C71 Re1 Br1 86.91(8) . . ?
C72 Re1 Br1 90.00(9) . . ?
S1 Re1 Br1 85.785(16) . . ?
S2 Re1 Br1 88.149(17) . . ?
C45 C46B C47B 125.3(16) . . ?
C45 C46B H46B 117.4 . . ?
C47B C46B H46B 117.4 . . ?
C48B C47B C46B 118.9(18) . . ?
C48B C47B H47B 120.6 . . ?
C46B C47B H47B 120.6 . . ?
C47B C48B C49B 121(2) . . ?
C47B C48B H48B 119.6 . . ?
C49B C48B H48B 119.6 . . ?
C48B C49B C50 114(2) . . ?
C48B C49B H49B 122.8 . . ?
C50 C49B H49B 122.8 . . ?

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 C1 C2 N2 -170.02(18) . . . . ?
S2 C1 C2 N2 9.5(3) . . . . ?
S1 C1 C2 N1 11.0(3) . . . . ?
S2 C1 C2 N1 -169.40(18) . . . . ?
N1 C3 C4 N2 -0.9(3) . . . . ?
C10 C5 C6 C7 -7.0(3) . . . . ?
N1 C5 C6 C7 170.25(19) . . . . ?
C10 C5 C6 C11 167.3(2) . . . . ?
N1 C5 C6 C11 -15.5(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C11 C6 C7 C8 -173.9(2) . . . . ?
C6 C7 C8 C9 5.5(3) . . . . ?
C6 C7 C8 C24 -174.9(2) . . . . ?
C7 C8 C9 C10 -4.9(4) . . . . ?
C24 C8 C9 C10 175.5(2) . . . . ?
C8 C9 C10 C5 -1.5(3) . . . . ?
C8 C9 C10 C25 174.7(2) . . . . ?
C6 C5 C10 C9 7.6(3) . . . . ?
N1 C5 C10 C9 -169.6(2) . . . . ?
C6 C5 C10 C25 -168.6(2) . . . . ?
N1 C5 C10 C25 14.2(3) . . . . ?
C7 C6 C11 C18 -33.3(3) . . . . ?
C5 C6 C11 C18 152.7(2) . . . . ?
C7 C6 C11 C12 95.6(2) . . . . ?
C5 C6 C11 C12 -78.4(2) . . . . ?
C18 C11 C12 C13 -85.6(3) . . . . ?
C6 C11 C12 C13 145.9(2) . . . . ?
C18 C11 C12 C17 98.3(3) . . . . ?
C6 C11 C12 C17 -30.2(3) . . . . ?
C17 C12 C13 C14 -0.3(4) . . . . ?
C11 C12 C13 C14 -176.5(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C12 0.1(4) . . . . ?
C13 C12 C17 C16 0.1(4) . . . . ?
C11 C12 C17 C16 176.3(2) . . . . ?
C6 C11 C18 C19 105.0(3) . . . . ?
C12 C11 C18 C19 -20.8(3) . . . . ?
C6 C11 C18 C23 -76.3(3) . . . . ?
C12 C11 C18 C23 157.9(2) . . . . ?
C23 C18 C19 C20 0.8(4) . . . . ?
C11 C18 C19 C20 179.5(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C18 1.2(4) . . . . ?
C19 C18 C23 C22 -1.3(4) . . . . ?
C11 C18 C23 C22 179.9(2) . . . . ?
C9 C10 C25 C32 30.2(3) . . . . ?
C5 C10 C25 C32 -153.8(2) . . . . ?
C9 C10 C25 C26 -98.6(3) . . . . ?
C5 C10 C25 C26 77.4(3) . . . . ?
C32 C25 C26 C27 -126.1(3) . . . . ?
C10 C25 C26 C27 1.5(3) . . . . ?
C32 C25 C26 C31 55.4(3) . . . . ?
C10 C25 C26 C31 -176.9(2) . . . . ?
C31 C26 C27 C28 1.6(4) . . . . ?
C25 C26 C27 C28 -176.8(2) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C29 C30 C31 C26 0.3(4) . . . . ?
C27 C26 C31 C30 -1.4(4) . . . . ?
C25 C26 C31 C30 177.1(2) . . . . ?
C10 C25 C32 C33 80.0(3) . . . . ?
C26 C25 C32 C33 -153.2(2) . . . . ?
C10 C25 C32 C37 -97.1(3) . . . . ?
C26 C25 C32 C37 29.6(3) . . . . ?
C37 C32 C33 C34 0.9(4) . . . . ?
C25 C32 C33 C34 -176.4(2) . . . . ?
C32 C33 C34 C35 -1.1(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C34 C35 C36 C37 -0.2(4) . . . . ?
C35 C36 C37 C32 0.0(4) . . . . ?
C33 C32 C37 C36 -0.3(4) . . . . ?
C25 C32 C37 C36 176.8(2) . . . . ?
C43 C38 C39 C40 -1.4(3) . . . . ?
N2 C38 C39 C40 174.1(2) . . . . ?
C43 C38 C39 C44 178.7(2) . . . . ?
N2 C38 C39 C44 -5.8(3) . . . . ?
C38 C39 C40 C41 0.1(3) . . . . ?
C44 C39 C40 C41 -180.0(2) . . . . ?
C39 C40 C41 C42 1.8(4) . . . . ?
C39 C40 C41 C57 -176.9(2) . . . . ?
C40 C41 C42 C43 -2.7(4) . . . . ?
C57 C41 C42 C43 176.1(2) . . . . ?
C41 C42 C43 C38 1.5(4) . . . . ?
C41 C42 C43 C58 -174.2(2) . . . . ?
C39 C38 C43 C42 0.6(3) . . . . ?
N2 C38 C43 C42 -175.1(2) . . . . ?
C39 C38 C43 C58 176.1(2) . . . . ?
N2 C38 C43 C58 0.5(3) . . . . ?
C40 C39 C44 C45 -105.6(2) . . . . ?
C38 C39 C44 C45 74.3(3) . . . . ?
C40 C39 C44 C51 20.2(3) . . . . ?
C38 C39 C44 C51 -159.9(2) . . . . ?
C39 C44 C45 C46B -168.5(14) . . . . ?
C51 C44 C45 C46B 64.8(14) . . . . ?
C39 C44 C45 C50 23.9(3) . . . . ?
C51 C44 C45 C50 -102.7(3) . . . . ?
C39 C44 C45 C46 -157.5(7) . . . . ?
C51 C44 C45 C46 75.8(7) . . . . ?
C50 C45 C46 C47 4.7(15) . . . . ?
C44 C45 C46 C47 -173.8(9) . . . . ?
C45 C46 C47 C48 -1.8(16) . . . . ?
C46 C47 C48 C49 1.2(16) . . . . ?
C47 C48 C49 C50 -3.3(18) . . . . ?
C46B C45 C50 C49B 14(2) . . . . ?
C44 C45 C50 C49B -176.3(16) . . . . ?
C46 C45 C50 C49 -6.3(12) . . . . ?
C44 C45 C50 C49 172.1(8) . . . . ?
C48 C49 C50 C45 5.7(16) . . . . ?
C45 C44 C51 C56 -135.0(2) . . . . ?
C39 C44 C51 C56 97.7(3) . . . . ?
C45 C44 C51 C52 47.5(3) . . . . ?
C39 C44 C51 C52 -79.8(3) . . . . ?
C56 C51 C52 C53 -2.5(4) . . . . ?
C44 C51 C52 C53 175.0(2) . . . . ?
C51 C52 C53 C54 1.9(4) . . . . ?
C52 C53 C54 C55 0.6(4) . . . . ?
C53 C54 C55 C56 -2.4(4) . . . . ?
C52 C51 C56 C55 0.7(4) . . . . ?
C44 C51 C56 C55 -176.8(2) . . . . ?
C54 C55 C56 C51 1.7(4) . . . . ?
C42 C43 C58 C65 -43.1(3) . . . . ?
C38 C43 C58 C65 141.4(2) . . . . ?
C42 C43 C58 C59 85.2(3) . . . . ?
C38 C43 C58 C59 -90.3(3) . . . . ?
C43 C58 C59 C60 -31.2(3) . . . . ?
C65 C58 C59 C60 95.9(3) . . . . ?
C43 C58 C59 C64 148.6(2) . . . . ?
C65 C58 C59 C64 -84.3(3) . . . . ?
C64 C59 C60 C61 0.1(4) . . . . ?
C58 C59 C60 C61 179.8(3) . . . . ?
C59 C60 C61 C62 0.0(5) . . . . ?
C60 C61 C62 C63 -0.3(5) . . . . ?
C61 C62 C63 C64 0.4(5) . . . . ?
C62 C63 C64 C59 -0.3(5) . . . . ?
C60 C59 C64 C63 0.1(4) . . . . ?
C58 C59 C64 C63 -179.7(3) . . . . ?
C43 C58 C65 C66 101.1(3) . . . . ?
C59 C58 C65 C66 -26.2(3) . . . . ?
C43 C58 C65 C70 -77.3(3) . . . . ?
C59 C58 C65 C70 155.5(2) . . . . ?
C70 C65 C66 C67 0.7(4) . . . . ?
C58 C65 C66 C67 -177.7(2) . . . . ?
C65 C66 C67 C68 -1.0(4) . . . . ?
C66 C67 C68 C69 0.6(4) . . . . ?
C67 C68 C69 C70 0.1(4) . . . . ?
C68 C69 C70 C65 -0.4(4) . . . . ?
C66 C65 C70 C69 0.0(4) . . . . ?
C58 C65 C70 C69 178.5(2) . . . . ?
C74 C75 C76 C76 178.5(3) . . . 3_755 ?
N2 C2 N1 C3 -0.4(2) . . . . ?
C1 C2 N1 C3 178.8(2) . . . . ?
N2 C2 N1 C5 174.27(19) . . . . ?
C1 C2 N1 C5 -6.6(4) . . . . ?
C4 C3 N1 C2 0.8(3) . . . . ?
C4 C3 N1 C5 -173.9(2) . . . . ?
C10 C5 N1 C2 86.7(3) . . . . ?
C6 C5 N1 C2 -90.7(3) . . . . ?
C10 C5 N1 C3 -99.5(3) . . . . ?
C6 C5 N1 C3 83.2(3) . . . . ?
N1 C2 N2 C4 -0.2(2) . . . . ?
C1 C2 N2 C4 -179.3(2) . . . . ?
N1 C2 N2 C38 170.7(2) . . . . ?
C1 C2 N2 C38 -8.4(4) . . . . ?
C3 C4 N2 C2 0.7(3) . . . . ?
C3 C4 N2 C38 -171.1(2) . . . . ?
C43 C38 N2 C2 -94.7(3) . . . . ?
C39 C38 N2 C2 89.5(3) . . . . ?
C43 C38 N2 C4 75.3(3) . . . . ?
C39 C38 N2 C4 -100.5(3) . . . . ?
C2 C1 S1 Re1 176.91(19) . . . . ?
S2 C1 S1 Re1 -2.70(12) . . . . ?
C2 C1 S2 Re1 -176.95(19) . . . . ?
S1 C1 S2 Re1 2.65(12) . . . . ?
C50 C45 C46B C47B -9(2) . . . . ?
C44 C45 C46B C47B -178.3(14) . . . . ?
C45 C46B C47B C48B 4(3) . . . . ?
C46B C47B C48B C49B -2(3) . . . . ?
C47B C48B C49B C50 5(3) . . . . ?
C45 C50 C49B C48B -12(3) . . . . ?

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
C3 H3 O2 0.95 2.57 3.055(3) 112.1 4_666
C4 H4 O2 0.95 2.46 3.009(3) 116.4 4_666

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NIHO11
_database_code_depnum_ccdc_archive 'CCDC 1548623'
_audit_update_record             
;
2017-05-08 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;

_audit_creation_date             2017-03-03T10:30:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C70 H56 N2 S2'
_chemical_formula_sum            'C70 H56 N2 S2'
_chemical_formula_weight         989.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4144(15)
_cell_length_b                   16.6967(16)
_cell_length_c                   25.6311(23)
_cell_angle_alpha                90
_cell_angle_beta                 104.491(3)
_cell_angle_gamma                90
_cell_volume                     5558.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1964
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      25.93
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2088

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.959
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.988

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.057459
_diffrn_orient_matrix_ub_12      -0.039845
_diffrn_orient_matrix_ub_13      0.008409
_diffrn_orient_matrix_ub_21      0.037902
_diffrn_orient_matrix_ub_22      0.031661
_diffrn_orient_matrix_ub_23      -0.022017
_diffrn_orient_matrix_ub_31      0.034502
_diffrn_orient_matrix_ub_32      0.031576
_diffrn_orient_matrix_ub_33      0.032687
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_number            64548
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             11365
_reflns_number_gt                8230
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+4.9950P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11365
_refine_ls_number_parameters     669
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.051

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.12612(16) 0.20701(13) 0.76352(8) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.19247(15) 0.13465(12) 0.76851(7) 0.0153(4) Uani 1 1 d . . . . .
C3 C 0.32945(15) 0.05584(12) 0.77851(7) 0.0165(4) Uani 1 1 d . . . . .
H3 H 0.398319 0.038697 0.781946 0.02 Uiso 1 1 calc R U . . .
C4 C 0.24831(15) 0.00857(12) 0.77779(8) 0.0175(4) Uani 1 1 d . . . . .
H4 H 0.249307 -0.048077 0.781348 0.021 Uiso 1 1 calc R U . . .
C5 C 0.35662(14) 0.20389(11) 0.76899(8) 0.0145(4) Uani 1 1 d . . . . .
C6 C 0.35714(15) 0.23190(12) 0.71782(8) 0.0159(4) Uani 1 1 d . . . . .
C7 C 0.41420(15) 0.29995(12) 0.71433(8) 0.0179(4) Uani 1 1 d . . . . .
H7 H 0.41468 0.320228 0.679759 0.021 Uiso 1 1 calc R U . . .
C8 C 0.47063(15) 0.33935(12) 0.75982(8) 0.0184(4) Uani 1 1 d . . . . .
C9 C 0.47129(15) 0.30788(12) 0.81029(8) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.510671 0.333971 0.841651 0.022 Uiso 1 1 calc R U . . .
C10 C 0.41600(14) 0.23945(12) 0.81607(7) 0.0148(4) Uani 1 1 d . . . . .
C11 C 0.53055(17) 0.41338(13) 0.75415(8) 0.0240(5) Uani 1 1 d . . . . .
H11A H 0.538942 0.4167 0.717309 0.036 Uiso 1 1 calc R U . . .
H11B H 0.598447 0.411038 0.779651 0.036 Uiso 1 1 calc R U . . .
H11C H 0.493388 0.460721 0.761774 0.036 Uiso 1 1 calc R U . . .
C12 C 0.42606(15) 0.20073(12) 0.87130(7) 0.0169(4) Uani 1 1 d . . . . .
H12 H 0.355974 0.181364 0.872211 0.02 Uiso 1 1 calc R U . . .
C13 C 0.49599(15) 0.12726(12) 0.87800(8) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.58094(17) 0.12417(14) 0.85624(9) 0.0262(5) Uani 1 1 d . . . . .
H14 H 0.595681 0.168384 0.836072 0.031 Uiso 1 1 calc R U . . .
C15 C 0.64464(19) 0.05737(16) 0.86355(10) 0.0358(6) Uani 1 1 d . . . . .
H15 H 0.703327 0.05673 0.849114 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6231(2) -0.00761(16) 0.89150(10) 0.0395(7) Uani 1 1 d . . . . .
H16 H 0.666476 -0.053416 0.896211 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5387(2) -0.00629(15) 0.91268(10) 0.0379(6) Uani 1 1 d . . . . .
H17 H 0.523066 -0.051546 0.931663 0.046 Uiso 1 1 calc R U . . .
C18 C 0.47604(18) 0.06114(13) 0.90639(9) 0.0284(5) Uani 1 1 d . . . . .
H18 H 0.418616 0.061881 0.921822 0.034 Uiso 1 1 calc R U . . .
C19 C 0.46027(17) 0.26015(13) 0.91778(8) 0.0206(4) Uani 1 1 d . . . . .
C20 C 0.38785(19) 0.30970(14) 0.93155(9) 0.0293(5) Uani 1 1 d . . . . .
H20 H 0.317548 0.305525 0.912475 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4168(2) 0.36544(15) 0.97294(10) 0.0381(6) Uani 1 1 d . . . . .
H21 H 0.366308 0.398715 0.982108 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5188(2) 0.37246(15) 1.00069(9) 0.0383(6) Uani 1 1 d . . . . .
H22 H 0.538576 0.410627 1.028874 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5916(2) 0.32400(14) 0.98740(9) 0.0356(6) Uani 1 1 d . . . . .
H23 H 0.661952 0.328996 1.006264 0.043 Uiso 1 1 calc R U . . .
C24 C 0.56258(18) 0.26771(14) 0.94641(8) 0.0272(5) Uani 1 1 d . . . . .
H24 H 0.613292 0.233986 0.937859 0.033 Uiso 1 1 calc R U . . .
C25 C 0.30756(16) 0.18517(12) 0.66666(8) 0.0188(4) Uani 1 1 d . . . . .
H25 H 0.247219 0.155794 0.67363 0.023 Uiso 1 1 calc R U . . .
C26 C 0.26640(17) 0.24005(12) 0.61800(8) 0.0223(5) Uani 1 1 d . . . . .
C27 C 0.1766(2) 0.28176(17) 0.61515(12) 0.0450(7) Uani 1 1 d . . . . .
H27 H 0.143731 0.277639 0.643833 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1336(2) 0.3296(2) 0.57120(14) 0.0611(9) Uani 1 1 d . . . . .
H28 H 0.071131 0.357296 0.569747 0.073 Uiso 1 1 calc R U . . .
C29 C 0.1802(2) 0.33714(17) 0.53013(11) 0.0469(8) Uani 1 1 d . . . . .
H29 H 0.150261 0.369766 0.499906 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2703(2) 0.29765(15) 0.53249(9) 0.0441(7) Uani 1 1 d . . . . .
H30 H 0.303661 0.303536 0.504096 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3139(2) 0.24836(14) 0.57666(9) 0.0347(6) Uani 1 1 d . . . . .
H31 H 0.376359 0.220711 0.577966 0.042 Uiso 1 1 calc R U . . .
C32 C 0.38144(18) 0.12245(13) 0.65465(8) 0.0235(5) Uani 1 1 d . . . . .
C33 C 0.3405(2) 0.05944(14) 0.62048(9) 0.0339(6) Uani 1 1 d . . . . .
H33 H 0.267972 0.054511 0.60756 0.041 Uiso 1 1 calc R U . . .
C34 C 0.4041(3) 0.00385(16) 0.60505(10) 0.0443(7) Uani 1 1 d . . . . .
H34 H 0.374776 -0.038966 0.581841 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5093(2) 0.01004(15) 0.62299(10) 0.0430(7) Uani 1 1 d . . . . .
H35 H 0.55266 -0.028107 0.612155 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5514(2) 0.07243(16) 0.65703(11) 0.0410(6) Uani 1 1 d . . . . .
H36 H 0.624048 0.077294 0.66953 0.049 Uiso 1 1 calc R U . . .
C37 C 0.48737(19) 0.12809(14) 0.67297(9) 0.0304(5) Uani 1 1 d . . . . .
H37 H 0.516789 0.170346 0.696671 0.037 Uiso 1 1 calc R U . . .
C38 C 0.05683(15) 0.03159(12) 0.76351(8) 0.0177(4) Uani 1 1 d . . . . .
C39 C 0.00560(16) -0.00070(13) 0.71368(8) 0.0204(4) Uani 1 1 d . . . . .
C40 C -0.09561(16) -0.02485(13) 0.70726(9) 0.0234(5) Uani 1 1 d . . . . .
H40 H -0.132739 -0.045345 0.67339 0.028 Uiso 1 1 calc R U . . .
C41 C -0.14414(16) -0.01986(13) 0.74907(9) 0.0248(5) Uani 1 1 d . . . . .
C42 C -0.09027(16) 0.01174(13) 0.79809(9) 0.0240(5) Uani 1 1 d . . . . .
H42 H -0.123585 0.016297 0.826591 0.029 Uiso 1 1 calc R U . . .
C43 C 0.01138(15) 0.03690(12) 0.80650(8) 0.0192(4) Uani 1 1 d . . . . .
C44 C -0.25085(17) -0.05376(17) 0.74273(10) 0.0368(6) Uani 1 1 d . . . . .
H44A H -0.283088 -0.062615 0.704418 0.055 Uiso 1 1 calc R U . . .
H44B H -0.292476 -0.015933 0.757512 0.055 Uiso 1 1 calc R U . . .
H44C H -0.246243 -0.104751 0.762125 0.055 Uiso 1 1 calc R U . . .
C45 C 0.06180(17) -0.01614(14) 0.66974(8) 0.0245(5) Uani 1 1 d . . . . .
H45 H 0.11517 0.026687 0.673204 0.029 Uiso 1 1 calc R U . . .
C46 C 0.11947(16) -0.09648(14) 0.67885(9) 0.0252(5) Uani 1 1 d . . . . .
C47 C 0.19220(18) -0.11226(16) 0.65001(10) 0.0350(6) Uani 1 1 d . . . . .
H47 H 0.204022 -0.074065 0.624754 0.042 Uiso 1 1 calc R U . . .
C48 C 0.2479(2) -0.18338(18) 0.65772(12) 0.0463(7) Uani 1 1 d . . . . .
H48 H 0.296975 -0.193705 0.637481 0.056 Uiso 1 1 calc R U . . .
C49 C 0.2322(2) -0.23893(17) 0.69462(12) 0.0453(7) Uani 1 1 d . . . . .
H49 H 0.271305 -0.287005 0.700388 0.054 Uiso 1 1 calc R U . . .
C50 C 0.16002(18) -0.22456(15) 0.72294(11) 0.0353(6) Uani 1 1 d . . . . .
H50 H 0.14831 -0.263065 0.748035 0.042 Uiso 1 1 calc R U . . .
C51 C 0.10381(17) -0.15370(14) 0.71503(9) 0.0266(5) Uani 1 1 d . . . . .
H51 H 0.05376 -0.1444 0.734819 0.032 Uiso 1 1 calc R U . . .
C52 C -0.00884(18) -0.00909(16) 0.61296(9) 0.0330(6) Uani 1 1 d . . . . .
C53 C -0.0219(2) 0.06509(19) 0.58802(10) 0.0481(7) Uani 1 1 d . . . . .
H53 H 0.013116 0.110541 0.606102 0.058 Uiso 1 1 calc R U . . .
C54 C -0.0865(3) 0.0732(2) 0.53640(12) 0.0716(11) Uani 1 1 d . . . . .
H54 H -0.095065 0.124 0.519167 0.086 Uiso 1 1 calc R U . . .
C55 C -0.1377(3) 0.0071(3) 0.51049(12) 0.0757(12) Uani 1 1 d . . . . .
H55 H -0.182612 0.012843 0.475582 0.091 Uiso 1 1 calc R U . . .
C56 C -0.1246(2) -0.0664(2) 0.53452(12) 0.0611(9) Uani 1 1 d . . . . .
H56 H -0.159742 -0.111538 0.51605 0.073 Uiso 1 1 calc R U . . .
C57 C -0.05996(19) -0.07569(19) 0.58596(10) 0.0419(7) Uani 1 1 d . . . . .
H57 H -0.050775 -0.126973 0.602536 0.05 Uiso 1 1 calc R U . . .
C58 C 0.07495(16) 0.05918(13) 0.86278(8) 0.0220(5) Uani 1 1 d . . . . .
H58 H 0.123758 0.102271 0.858098 0.026 Uiso 1 1 calc R U . . .
C59 C 0.01019(16) 0.09360(15) 0.89854(8) 0.0260(5) Uani 1 1 d . . . . .
C60 C -0.0064(2) 0.17517(16) 0.89937(10) 0.0372(6) Uani 1 1 d . . . . .
H60 H 0.023217 0.209347 0.877687 0.045 Uiso 1 1 calc R U . . .
C61 C -0.0654(2) 0.20810(19) 0.93125(11) 0.0508(8) Uani 1 1 d . . . . .
H61 H -0.074424 0.26449 0.93192 0.061 Uiso 1 1 calc R U . . .
C62 C -0.1108(2) 0.1598(2) 0.96176(10) 0.0471(8) Uani 1 1 d . . . . .
H62 H -0.152382 0.182357 0.983037 0.057 Uiso 1 1 calc R U . . .
C63 C -0.0959(2) 0.0790(2) 0.96141(10) 0.0445(7) Uani 1 1 d . . . . .
H63 H -0.127454 0.045255 0.982479 0.053 Uiso 1 1 calc R U . . .
C64 C -0.0347(2) 0.04550(17) 0.93031(10) 0.0381(6) Uani 1 1 d . . . . .
H64 H -0.023711 -0.01074 0.93098 0.046 Uiso 1 1 calc R U . . .
C65 C 0.14062(16) -0.01264(14) 0.88815(8) 0.0234(5) Uani 1 1 d . . . . .
C66 C 0.11791(18) -0.09061(15) 0.87089(9) 0.0315(6) Uani 1 1 d . . . . .
H66 H 0.058383 -0.101071 0.842667 0.038 Uiso 1 1 calc R U . . .
C67 C 0.1810(2) -0.15404(17) 0.89429(10) 0.0412(6) Uani 1 1 d . . . . .
H67 H 0.164574 -0.20721 0.881914 0.049 Uiso 1 1 calc R U . . .
C68 C 0.2677(2) -0.13942(17) 0.93556(10) 0.0411(7) Uani 1 1 d . . . . .
H68 H 0.311695 -0.182265 0.951183 0.049 Uiso 1 1 calc R U . . .
C69 C 0.28971(19) -0.06194(18) 0.95388(9) 0.0386(6) Uani 1 1 d . . . . .
H69 H 0.348069 -0.051704 0.982845 0.046 Uiso 1 1 calc R U . . .
C70 C 0.22714(17) 0.00067(16) 0.93020(9) 0.0301(5) Uani 1 1 d . . . . .
H70 H 0.243546 0.05371 0.942887 0.036 Uiso 1 1 calc R U . . .
N1 N 0.29462(12) 0.13409(10) 0.77335(6) 0.0143(3) Uani 1 1 d . . . . .
N2 N 0.16249(12) 0.05784(10) 0.77086(6) 0.0150(3) Uani 1 1 d . . . . .
S1 S 0.15540(4) 0.26634(4) 0.81736(2) 0.02992(15) Uani 1 1 d . . . . .
S2 S 0.03517(5) 0.21437(4) 0.70600(2) 0.03159(15) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.487(3) . ?
C1 S1 1.664(2) . ?
C1 S2 1.666(2) . ?
C2 N1 1.345(2) . ?
C2 N2 1.350(3) . ?
C3 C4 1.341(3) . ?
C3 N1 1.383(3) . ?
C3 H3 0.95 . ?
C4 N2 1.390(2) . ?
C4 H4 0.95 . ?
C5 C6 1.394(3) . ?
C5 C10 1.401(3) . ?
C5 N1 1.452(2) . ?
C6 C7 1.385(3) . ?
C6 C25 1.528(3) . ?
C7 C8 1.387(3) . ?
C7 H7 0.95 . ?
C8 C9 1.394(3) . ?
C8 C11 1.501(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.95 . ?
C10 C12 1.531(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.528(3) . ?
C12 C19 1.530(3) . ?
C12 H12 1 . ?
C13 C18 1.385(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.95 . ?
C15 C16 1.370(4) . ?
C15 H15 0.95 . ?
C16 C17 1.373(4) . ?
C16 H16 0.95 . ?
C17 C18 1.390(3) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C20 1.387(3) . ?
C19 C24 1.391(3) . ?
C20 C21 1.392(3) . ?
C20 H20 0.95 . ?
C21 C22 1.379(4) . ?
C21 H21 0.95 . ?
C22 C23 1.376(4) . ?
C22 H22 0.95 . ?
C23 C24 1.391(3) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C32 1.525(3) . ?
C25 C26 1.535(3) . ?
C25 H25 1 . ?
C26 C31 1.373(3) . ?
C26 C27 1.377(3) . ?
C27 C28 1.384(4) . ?
C27 H27 0.95 . ?
C28 C29 1.358(4) . ?
C28 H28 0.95 . ?
C29 C30 1.365(4) . ?
C29 H29 0.95 . ?
C30 C31 1.403(3) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C37 1.384(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.383(4) . ?
C33 H33 0.95 . ?
C34 C35 1.374(4) . ?
C34 H34 0.95 . ?
C35 C36 1.385(4) . ?
C35 H35 0.95 . ?
C36 C37 1.394(3) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C43 1.389(3) . ?
C38 C39 1.398(3) . ?
C38 N2 1.450(2) . ?
C39 C40 1.386(3) . ?
C39 C45 1.526(3) . ?
C40 C41 1.389(3) . ?
C40 H40 0.95 . ?
C41 C42 1.387(3) . ?
C41 C44 1.510(3) . ?
C42 C43 1.391(3) . ?
C42 H42 0.95 . ?
C43 C58 1.527(3) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C52 1.530(3) . ?
C45 C46 1.537(3) . ?
C45 H45 1 . ?
C46 C51 1.384(3) . ?
C46 C47 1.389(3) . ?
C47 C48 1.391(4) . ?
C47 H47 0.95 . ?
C48 C49 1.378(4) . ?
C48 H48 0.95 . ?
C49 C50 1.369(4) . ?
C49 H49 0.95 . ?
C50 C51 1.390(3) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
C52 C53 1.385(4) . ?
C52 C57 1.396(4) . ?
C53 C54 1.395(4) . ?
C53 H53 0.95 . ?
C54 C55 1.379(5) . ?
C54 H54 0.95 . ?
C55 C56 1.365(5) . ?
C55 H55 0.95 . ?
C56 C57 1.394(4) . ?
C56 H56 0.95 . ?
C57 H57 0.95 . ?
C58 C59 1.524(3) . ?
C58 C65 1.533(3) . ?
C58 H58 1 . ?
C59 C60 1.381(4) . ?
C59 C64 1.384(3) . ?
C60 C61 1.386(4) . ?
C60 H60 0.95 . ?
C61 C62 1.368(4) . ?
C61 H61 0.95 . ?
C62 C63 1.364(4) . ?
C62 H62 0.95 . ?
C63 C64 1.397(4) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 C66 1.384(3) . ?
C65 C70 1.390(3) . ?
C66 C67 1.394(3) . ?
C66 H66 0.95 . ?
C67 C68 1.384(4) . ?
C67 H67 0.95 . ?
C68 C69 1.383(4) . ?
C68 H68 0.95 . ?
C69 C70 1.382(3) . ?
C69 H69 0.95 . ?
C70 H70 0.95 . ?

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
C2 C1 S1 113.61(15) . . ?
C2 C1 S2 115.21(15) . . ?
S1 C1 S2 131.18(13) . . ?
N1 C2 N2 107.30(17) . . ?
N1 C2 C1 126.00(18) . . ?
N2 C2 C1 126.67(18) . . ?
C4 C3 N1 107.53(17) . . ?
C4 C3 H3 126.2 . . ?
N1 C3 H3 126.2 . . ?
C3 C4 N2 107.28(17) . . ?
C3 C4 H4 126.4 . . ?
N2 C4 H4 126.4 . . ?
C6 C5 C10 122.19(18) . . ?
C6 C5 N1 118.65(16) . . ?
C10 C5 N1 119.14(16) . . ?
C7 C6 C5 117.96(17) . . ?
C7 C6 C25 119.49(17) . . ?
C5 C6 C25 122.18(18) . . ?
C6 C7 C8 121.92(18) . . ?
C6 C7 H7 119 . . ?
C8 C7 H7 119 . . ?
C7 C8 C9 118.47(19) . . ?
C7 C8 C11 120.12(18) . . ?
C9 C8 C11 121.40(18) . . ?
C10 C9 C8 121.94(18) . . ?
C10 C9 H9 119 . . ?
C8 C9 H9 119 . . ?
C9 C10 C5 117.38(17) . . ?
C9 C10 C12 121.31(17) . . ?
C5 C10 C12 121.14(17) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C19 112.16(16) . . ?
C13 C12 C10 110.63(16) . . ?
C19 C12 C10 112.71(16) . . ?
C13 C12 H12 107 . . ?
C19 C12 H12 107 . . ?
C10 C12 H12 107 . . ?
C18 C13 C14 117.8(2) . . ?
C18 C13 C12 120.35(19) . . ?
C14 C13 C12 121.81(19) . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 121.1(2) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C24 118.2(2) . . ?
C20 C19 C12 119.48(19) . . ?
C24 C19 C12 122.27(19) . . ?
C19 C20 C21 120.9(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C32 C25 C6 111.02(17) . . ?
C32 C25 C26 111.44(16) . . ?
C6 C25 C26 112.55(16) . . ?
C32 C25 H25 107.2 . . ?
C6 C25 H25 107.2 . . ?
C26 C25 H25 107.2 . . ?
C31 C26 C27 118.4(2) . . ?
C31 C26 C25 123.1(2) . . ?
C27 C26 C25 118.5(2) . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.1(2) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C37 C32 C33 118.4(2) . . ?
C37 C32 C25 123.3(2) . . ?
C33 C32 C25 118.2(2) . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.4(2) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36 120 . . ?
C37 C36 H36 120 . . ?
C32 C37 C36 120.7(2) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C43 C38 C39 122.43(19) . . ?
C43 C38 N2 119.09(17) . . ?
C39 C38 N2 118.44(18) . . ?
C40 C39 C38 117.62(19) . . ?
C40 C39 C45 120.89(19) . . ?
C38 C39 C45 121.25(18) . . ?
C39 C40 C41 121.7(2) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 118.90(19) . . ?
C42 C41 C44 120.3(2) . . ?
C40 C41 C44 120.6(2) . . ?
C41 C42 C43 121.6(2) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C38 C43 C42 117.74(19) . . ?
C38 C43 C58 120.85(18) . . ?
C42 C43 C58 120.94(18) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C52 112.73(18) . . ?
C39 C45 C46 111.00(18) . . ?
C52 C45 C46 112.34(18) . . ?
C39 C45 H45 106.8 . . ?
C52 C45 H45 106.8 . . ?
C46 C45 H45 106.8 . . ?
C51 C46 C47 118.1(2) . . ?
C51 C46 C45 123.3(2) . . ?
C47 C46 C45 118.6(2) . . ?
C46 C47 C48 120.7(2) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 120.2(2) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 119.7(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C46 C51 C50 121.2(2) . . ?
C46 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C53 C52 C57 119.6(2) . . ?
C53 C52 C45 119.0(2) . . ?
C57 C52 C45 121.4(2) . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.7(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C56 C55 C54 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C52 C57 C56 119.5(3) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C59 C58 C43 113.11(17) . . ?
C59 C58 C65 113.15(17) . . ?
C43 C58 C65 109.64(17) . . ?
C59 C58 H58 106.8 . . ?
C43 C58 H58 106.8 . . ?
C65 C58 H58 106.8 . . ?
C60 C59 C64 117.9(2) . . ?
C60 C59 C58 119.9(2) . . ?
C64 C59 C58 122.2(2) . . ?
C59 C60 C61 121.2(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C62 C61 C60 120.3(3) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C59 C64 C63 120.5(3) . . ?
C59 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C66 C65 C70 118.2(2) . . ?
C66 C65 C58 122.88(19) . . ?
C70 C65 C58 118.9(2) . . ?
C65 C66 C67 121.0(2) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C68 C67 C66 119.9(3) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C69 C68 C67 119.5(2) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C70 C69 C68 120.3(2) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C65 121.1(2) . . ?
C69 C70 H70 119.4 . . ?
C65 C70 H70 119.4 . . ?
C2 N1 C3 109.12(16) . . ?
C2 N1 C5 125.26(16) . . ?
C3 N1 C5 125.41(16) . . ?
C2 N2 C4 108.76(16) . . ?
C2 N2 C38 125.01(16) . . ?
C4 N2 C38 126.11(16) . . ?

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 C1 C2 N1 -63.4(2) . . . . ?
S2 C1 C2 N1 117.28(19) . . . . ?
S1 C1 C2 N2 114.13(19) . . . . ?
S2 C1 C2 N2 -65.1(2) . . . . ?
N1 C3 C4 N2 1.4(2) . . . . ?
C10 C5 C6 C7 -3.7(3) . . . . ?
N1 C5 C6 C7 178.10(17) . . . . ?
C10 C5 C6 C25 169.25(18) . . . . ?
N1 C5 C6 C25 -8.9(3) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C25 C6 C7 C8 -172.39(19) . . . . ?
C6 C7 C8 C9 1.5(3) . . . . ?
C6 C7 C8 C11 -179.41(19) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C11 C8 C9 C10 179.90(19) . . . . ?
C8 C9 C10 C5 -1.7(3) . . . . ?
C8 C9 C10 C12 173.70(18) . . . . ?
C6 C5 C10 C9 4.2(3) . . . . ?
N1 C5 C10 C9 -177.68(17) . . . . ?
C6 C5 C10 C12 -171.24(18) . . . . ?
N1 C5 C10 C12 6.9(3) . . . . ?
C9 C10 C12 C13 -101.5(2) . . . . ?
C5 C10 C12 C13 73.7(2) . . . . ?
C9 C10 C12 C19 24.9(3) . . . . ?
C5 C10 C12 C19 -159.84(18) . . . . ?
C19 C12 C13 C18 88.3(2) . . . . ?
C10 C12 C13 C18 -144.87(19) . . . . ?
C19 C12 C13 C14 -91.6(2) . . . . ?
C10 C12 C13 C14 35.2(2) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C12 C13 C14 C15 178.88(19) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C12 C13 C18 C17 179.8(2) . . . . ?
C16 C17 C18 C13 1.3(3) . . . . ?
C13 C12 C19 C20 -152.35(19) . . . . ?
C10 C12 C19 C20 82.0(2) . . . . ?
C13 C12 C19 C24 29.0(3) . . . . ?
C10 C12 C19 C24 -96.7(2) . . . . ?
C24 C19 C20 C21 0.0(3) . . . . ?
C12 C19 C20 C21 -178.8(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C19 0.9(4) . . . . ?
C20 C19 C24 C23 -0.6(3) . . . . ?
C12 C19 C24 C23 178.0(2) . . . . ?
C7 C6 C25 C32 88.3(2) . . . . ?
C5 C6 C25 C32 -84.6(2) . . . . ?
C7 C6 C25 C26 -37.4(3) . . . . ?
C5 C6 C25 C26 149.74(19) . . . . ?
C32 C25 C26 C31 -19.3(3) . . . . ?
C6 C25 C26 C31 106.1(2) . . . . ?
C32 C25 C26 C27 159.4(2) . . . . ?
C6 C25 C26 C27 -75.1(3) . . . . ?
C31 C26 C27 C28 1.5(4) . . . . ?
C25 C26 C27 C28 -177.3(3) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C27 C26 C31 C30 -0.8(4) . . . . ?
C25 C26 C31 C30 178.0(2) . . . . ?
C29 C30 C31 C26 -0.4(4) . . . . ?
C6 C25 C32 C37 -24.1(3) . . . . ?
C26 C25 C32 C37 102.2(2) . . . . ?
C6 C25 C32 C33 160.55(19) . . . . ?
C26 C25 C32 C33 -73.1(2) . . . . ?
C37 C32 C33 C34 -0.2(3) . . . . ?
C25 C32 C33 C34 175.4(2) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C33 C32 C37 C36 0.7(3) . . . . ?
C25 C32 C37 C36 -174.6(2) . . . . ?
C35 C36 C37 C32 -0.8(4) . . . . ?
C43 C38 C39 C40 2.7(3) . . . . ?
N2 C38 C39 C40 -179.49(18) . . . . ?
C43 C38 C39 C45 -171.68(19) . . . . ?
N2 C38 C39 C45 6.1(3) . . . . ?
C38 C39 C40 C41 -2.1(3) . . . . ?
C45 C39 C40 C41 172.3(2) . . . . ?
C39 C40 C41 C42 1.4(3) . . . . ?
C39 C40 C41 C44 -174.1(2) . . . . ?
C40 C41 C42 C43 -1.3(3) . . . . ?
C44 C41 C42 C43 174.3(2) . . . . ?
C39 C38 C43 C42 -2.6(3) . . . . ?
N2 C38 C43 C42 179.60(18) . . . . ?
C39 C38 C43 C58 169.59(19) . . . . ?
N2 C38 C43 C58 -8.2(3) . . . . ?
C41 C42 C43 C38 1.9(3) . . . . ?
C41 C42 C43 C58 -170.3(2) . . . . ?
C40 C39 C45 C52 35.5(3) . . . . ?
C38 C39 C45 C52 -150.3(2) . . . . ?
C40 C39 C45 C46 -91.5(2) . . . . ?
C38 C39 C45 C46 82.7(2) . . . . ?
C39 C45 C46 C51 12.8(3) . . . . ?
C52 C45 C46 C51 -114.5(2) . . . . ?
C39 C45 C46 C47 -166.21(19) . . . . ?
C52 C45 C46 C47 66.5(3) . . . . ?
C51 C46 C47 C48 -0.4(3) . . . . ?
C45 C46 C47 C48 178.6(2) . . . . ?
C46 C47 C48 C49 -0.6(4) . . . . ?
C47 C48 C49 C50 1.3(4) . . . . ?
C48 C49 C50 C51 -0.9(4) . . . . ?
C47 C46 C51 C50 0.8(3) . . . . ?
C45 C46 C51 C50 -178.2(2) . . . . ?
C49 C50 C51 C46 -0.2(4) . . . . ?
C39 C45 C52 C53 88.1(3) . . . . ?
C46 C45 C52 C53 -145.6(2) . . . . ?
C39 C45 C52 C57 -92.0(3) . . . . ?
C46 C45 C52 C57 34.3(3) . . . . ?
C57 C52 C53 C54 0.5(4) . . . . ?
C45 C52 C53 C54 -179.6(3) . . . . ?
C52 C53 C54 C55 0.5(5) . . . . ?
C53 C54 C55 C56 -1.1(6) . . . . ?
C54 C55 C56 C57 0.7(5) . . . . ?
C53 C52 C57 C56 -0.8(4) . . . . ?
C45 C52 C57 C56 179.2(2) . . . . ?
C55 C56 C57 C52 0.2(4) . . . . ?
C38 C43 C58 C59 157.4(2) . . . . ?
C42 C43 C58 C59 -30.7(3) . . . . ?
C38 C43 C58 C65 -75.3(2) . . . . ?
C42 C43 C58 C65 96.7(2) . . . . ?
C43 C58 C59 C60 -90.3(3) . . . . ?
C65 C58 C59 C60 144.2(2) . . . . ?
C43 C58 C59 C64 88.8(3) . . . . ?
C65 C58 C59 C64 -36.7(3) . . . . ?
C64 C59 C60 C61 0.5(4) . . . . ?
C58 C59 C60 C61 179.6(2) . . . . ?
C59 C60 C61 C62 -1.6(4) . . . . ?
C60 C61 C62 C63 1.3(4) . . . . ?
C61 C62 C63 C64 0.2(4) . . . . ?
C60 C59 C64 C63 1.0(4) . . . . ?
C58 C59 C64 C63 -178.2(2) . . . . ?
C62 C63 C64 C59 -1.3(4) . . . . ?
C59 C58 C65 C66 106.6(2) . . . . ?
C43 C58 C65 C66 -20.7(3) . . . . ?
C59 C58 C65 C70 -73.7(3) . . . . ?
C43 C58 C65 C70 159.01(19) . . . . ?
C70 C65 C66 C67 -1.2(3) . . . . ?
C58 C65 C66 C67 178.5(2) . . . . ?
C65 C66 C67 C68 0.2(4) . . . . ?
C66 C67 C68 C69 1.2(4) . . . . ?
C67 C68 C69 C70 -1.7(4) . . . . ?
C68 C69 C70 C65 0.7(4) . . . . ?
C66 C65 C70 C69 0.7(3) . . . . ?
C58 C65 C70 C69 -179.0(2) . . . . ?
N2 C2 N1 C3 0.4(2) . . . . ?
C1 C2 N1 C3 178.32(18) . . . . ?
N2 C2 N1 C5 175.29(16) . . . . ?
C1 C2 N1 C5 -6.7(3) . . . . ?
C4 C3 N1 C2 -1.1(2) . . . . ?
C4 C3 N1 C5 -176.03(17) . . . . ?
C6 C5 N1 C2 -80.3(2) . . . . ?
C10 C5 N1 C2 101.5(2) . . . . ?
C6 C5 N1 C3 93.9(2) . . . . ?
C10 C5 N1 C3 -84.4(2) . . . . ?
N1 C2 N2 C4 0.5(2) . . . . ?
C1 C2 N2 C4 -177.44(18) . . . . ?
N1 C2 N2 C38 -175.55(16) . . . . ?
C1 C2 N2 C38 6.5(3) . . . . ?
C3 C4 N2 C2 -1.2(2) . . . . ?
C3 C4 N2 C38 174.80(17) . . . . ?
C43 C38 N2 C2 -81.2(2) . . . . ?
C39 C38 N2 C2 100.9(2) . . . . ?
C43 C38 N2 C4 103.4(2) . . . . ?
C39 C38 N2 C4 -74.5(2) . . . . ?

