# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_exp_3225
_audit_block_doi                 10.5517/ccdc.csd.cc245ck8
_database_code_depnum_ccdc_archive 'CCDC 1971369'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0CC05828A 2020
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H13 N5'
_chemical_formula_sum            'C18 H13 N5'
_chemical_formula_weight         299.33
_chemical_absolute_configuration s
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   18.6944(3)
_cell_length_b                   5.09040(10)
_cell_length_c                   15.1667(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1443.29(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4727
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4840
_cell_measurement_theta_min      4.7290
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.001
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6732
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.042
_diffrn_reflns_theta_max         67.042
_diffrn_reflns_theta_min         4.731
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.001
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -25.00   0.50    0.05    --  -43.18 -59.00 -30.00   66
  2  ω    -94.00 -68.00   0.50    0.05    --  -43.18 -59.00 -30.00   52
  3  ω    -71.00 -16.00   0.50    0.05    --  -90.25  65.00 -99.00  110
  4  ω    -71.00  29.00   0.50    0.05    --  -43.18  77.00 120.00  200
  5  ω     62.00  93.00   0.50    0.05    --   43.18-125.00 150.00   62
  6  ω     55.00 123.00   0.50    0.05    --  109.88 -59.00 -30.00  136
  7  ω     71.00  99.00   0.50    0.05    --  109.88-108.00-113.00   56
  8  ω     38.00  99.00   0.50    0.05    --  109.88 -94.00 -60.00  122
  9  ω    137.00 178.00   0.50    0.05    --  109.88  45.00 150.00   82
 10  ω     89.00 119.00   0.50    0.05    --  109.88  45.00 150.00   60
 11  ω    100.00 129.00   0.50    0.05    --  109.88  61.00-120.00   58
 12  ω    133.00 174.00   0.50    0.05    --  109.88  61.00-120.00   82
 13  ω     42.00  79.00   0.50    0.05    --  109.88 -65.00 125.00   74
 14  ω     64.00  97.00   0.50    0.05    --   43.18-125.00-120.00   66
 15  ω   -106.00 -80.00   0.50    0.05    --  -90.25 -94.00-180.00   52
 16  ω   -153.00-124.00   0.50    0.05    --  -90.25 -94.00-180.00   58
 17  ω    147.00 173.00   0.50    0.05    --  109.88 125.00-120.00   52
 18  ω     94.00 128.00   0.50    0.05    --  109.88 125.00-120.00   68
 19  ω     47.00  99.00   0.50    0.05    --  109.88 -94.00 -30.00  104
 20  ω    146.00 178.00   0.50    0.05    --  109.88  30.00  30.00   64
 21  ω     98.00 123.00   0.50    0.05    --  109.88 -65.00 125.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0605375000
_diffrn_orient_matrix_UB_12      -0.1633994000
_diffrn_orient_matrix_UB_13      -0.0415101000
_diffrn_orient_matrix_UB_21      -0.0137835000
_diffrn_orient_matrix_UB_22      -0.1333262000
_diffrn_orient_matrix_UB_23      0.0896394000
_diffrn_orient_matrix_UB_31      -0.0541831000
_diffrn_orient_matrix_UB_32      0.2170002000
_diffrn_orient_matrix_UB_33      0.0237265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.820
_reflns_Friedel_fraction_max     0.821
_reflns_number_gt                2302
_reflns_number_total             2350
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2350
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+0.1526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0927
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N001 N 0.30307(11) 0.6306(4) 0.55111(14) 0.0180(4) Uani 1 1 d . . . . .
N002 N 0.25795(11) 0.8243(4) 0.57883(13) 0.0193(4) Uani 1 1 d . . . . .
N003 N 0.23377(11) 0.7121(4) 0.43767(13) 0.0192(4) Uani 1 1 d . . . . .
N004 N 0.37968(12) -0.0210(4) 0.29839(15) 0.0236(5) Uani 1 1 d . . . . .
N005 N 0.05036(11) 1.4393(4) 0.49951(15) 0.0253(5) Uani 1 1 d . . . . .
C006 C 0.32195(13) 0.3615(5) 0.41148(16) 0.0188(5) Uani 1 1 d . . . . .
C007 C 0.35612(13) 0.5332(5) 0.61183(16) 0.0188(5) Uani 1 1 d . . . . .
C008 C 0.21729(13) 0.8658(4) 0.50796(17) 0.0187(5) Uani 1 1 d . . . . .
C009 C 0.28732(13) 0.5647(5) 0.46638(16) 0.0185(5) Uani 1 1 d . . . . .
C00A C 0.37415(13) 0.1878(5) 0.44064(17) 0.0203(5) Uani 1 1 d . . . . .
H00A H 0.391160 0.195800 0.498201 0.024 Uiso 1 1 calc R . . . .
C00B C 0.08560(14) 1.3850(5) 0.57407(18) 0.0258(6) Uani 1 1 d . . . . .
H00B H 0.072766 1.477255 0.624580 0.031 Uiso 1 1 calc R . . . .
C00C C 0.16063(12) 1.0642(5) 0.50599(18) 0.0200(5) Uani 1 1 d . . . . .
C00D C 0.40035(12) 0.0020(5) 0.38187(18) 0.0206(5) Uani 1 1 d . . . . .
H00D H 0.434824 -0.114595 0.402401 0.025 Uiso 1 1 calc R . . . .
C00E C 0.33701(13) 0.3349(5) 0.66969(18) 0.0229(5) Uani 1 1 d . . . . .
H00E H 0.290771 0.267486 0.669425 0.027 Uiso 1 1 calc R . . . .
C00F C 0.13972(13) 1.2017(5) 0.58126(18) 0.0227(5) Uani 1 1 d . . . . .
H00F H 0.161787 1.170433 0.635211 0.027 Uiso 1 1 calc R . . . .
C00G C 0.32940(15) 0.1477(5) 0.27139(17) 0.0263(6) Uani 1 1 d . . . . .
H00G H 0.313690 0.135433 0.213359 0.032 Uiso 1 1 calc R . . . .
C00H C 0.12533(14) 1.1211(5) 0.42804(17) 0.0237(5) Uani 1 1 d . . . . .
H00H H 0.138067 1.036362 0.376039 0.028 Uiso 1 1 calc R . . . .
C00I C 0.29932(14) 0.3393(5) 0.32430(17) 0.0239(5) Uani 1 1 d . . . . .
H00I H 0.264494 0.451581 0.302022 0.029 Uiso 1 1 calc R . . . .
C00J C 0.07112(14) 1.3047(5) 0.42826(18) 0.0263(6) Uani 1 1 d . . . . .
H00J H 0.047468 1.337136 0.375428 0.032 Uiso 1 1 calc R . . . .
C00K C 0.38763(14) 0.2379(5) 0.72801(17) 0.0272(6) Uani 1 1 d . . . . .
H00K H 0.375527 0.103172 0.766643 0.033 Uiso 1 1 calc R . . . .
C00L C 0.47396(13) 0.5418(5) 0.6711(2) 0.0298(6) Uani 1 1 d . . . . .
H00L H 0.519945 0.611436 0.672185 0.036 Uiso 1 1 calc R . . . .
C00M C 0.42433(14) 0.6396(5) 0.61205(18) 0.0251(5) Uani 1 1 d . . . . .
H00M H 0.436478 0.773980 0.573288 0.030 Uiso 1 1 calc R . . . .
C00N C 0.45597(14) 0.3407(5) 0.72892(18) 0.0276(6) Uani 1 1 d . . . . .
H00N H 0.489862 0.275532 0.768115 0.033 Uiso 1 1 calc R . . . .


_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
N001 N002 1.364(3) . ?
N001 C007 1.441(3) . ?
N001 C009 1.360(3) . ?
N002 C008 1.333(3) . ?
N003 C008 1.358(3) . ?
N003 C009 1.324(3) . ?
N004 C00D 1.329(4) . ?
N004 C00G 1.338(4) . ?
N005 C00B 1.338(4) . ?
N005 C00J 1.337(4) . ?
C006 C009 1.477(3) . ?
C006 C00A 1.389(3) . ?
C006 C00I 1.393(4) . ?
C007 C00E 1.384(4) . ?
C007 C00M 1.386(4) . ?
C008 C00C 1.464(3) . ?
C00A C00D 1.389(4) . ?
C00B C00F 1.381(4) . ?
C00C C00F 1.395(4) . ?
C00C C00H 1.385(4) . ?
C00E C00K 1.386(4) . ?
C00G C00I 1.382(4) . ?
C00H C00J 1.379(4) . ?
C00K C00N 1.381(4) . ?
C00L C00M 1.383(4) . ?
C00L C00N 1.389(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 N001 C007 118.51(19) . . ?
C009 N001 N002 109.6(2) . . ?
C009 N001 C007 131.9(2) . . ?
C008 N002 N001 102.63(19) . . ?
C009 N003 C008 103.9(2) . . ?
C00D N004 C00G 116.1(2) . . ?
C00J N005 C00B 115.8(2) . . ?
C00A C006 C009 125.0(2) . . ?
C00A C006 C00I 117.6(2) . . ?
C00I C006 C009 117.3(2) . . ?
C00E C007 N001 118.6(2) . . ?
C00E C007 C00M 121.4(2) . . ?
C00M C007 N001 120.0(2) . . ?
N002 C008 N003 114.3(2) . . ?
N002 C008 C00C 122.6(2) . . ?
N003 C008 C00C 123.1(2) . . ?
N001 C009 C006 127.6(2) . . ?
N003 C009 N001 109.5(2) . . ?
N003 C009 C006 122.9(2) . . ?
C00D C00A C006 118.5(2) . . ?
N005 C00B C00F 124.6(2) . . ?
C00F C00C C008 122.2(2) . . ?
C00H C00C C008 120.4(2) . . ?
C00H C00C C00F 117.4(2) . . ?
N004 C00D C00A 124.7(2) . . ?
C007 C00E C00K 119.2(2) . . ?
C00B C00F C00C 118.7(2) . . ?
N004 C00G C00I 124.1(2) . . ?
C00J C00H C00C 119.3(2) . . ?
C00G C00I C006 119.0(2) . . ?
N005 C00J C00H 124.2(2) . . ?
C00N C00K C00E 120.2(2) . . ?
C00M C00L C00N 120.8(2) . . ?
C00L C00M C007 118.6(2) . . ?
C00K C00N C00L 119.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.584
_oxdiff_exptl_absorpt_empirical_full_min 0.299
####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 1971368'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;

_audit_creation_date             2020-12-01T11:22:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C50 H32 N4 S4, 4 (C H4 O)'
_chemical_formula_sum            'C54 H48 N4 O4 S4'
_chemical_formula_weight         945.2

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.340(5)
_cell_length_b                   5.3607(6)
_cell_length_c                   21.704(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.09(2)
_cell_angle_gamma                90
_cell_volume                     2176.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    326
_cell_measurement_theta_min      2.177
_cell_measurement_theta_max      26.608

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             992

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

_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.966
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.965

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

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_number            29529
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         26.608
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.958
_reflns_Friedel_coverage         0
_reflns_number_total             4372
_reflns_number_gt                2511
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Collect (Hooft, 2008)'
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2000)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²+2.0346P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4372
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2513
_refine_ls_wR_factor_gt          0.1952
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   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'
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 0.0291(2) 0.0725(9) 0.0087(2) 0.0762(12) Uani 1 1 d . . . . .
C3 C 0.1290(2) 0.3850(8) 0.0099(2) 0.0641(10) Uani 1 1 d . . . . .
C4 C 0.1571(2) 0.2690(8) 0.0700(2) 0.0645(10) Uani 1 1 d . . . . .
C5 C 0.1634(2) 0.5762(7) -0.0169(2) 0.0604(10) Uani 1 1 d . . . . .
C6A C 0.1237(6) 0.748(2) -0.0633(6) 0.069(3) Uani 0.70(3) 1 d . . P A 1
H6A H 0.074175 0.74367 -0.077985 0.083 Uiso 0.70(3) 1 calc R U P A 1
C6B C 0.1254(17) 0.647(8) -0.086(2) 0.103(12) Uani 0.30(3) 1 d . . P A 2
H6B H 0.081667 0.572929 -0.111365 0.124 Uiso 0.30(3) 1 calc R U P A 2
C7A C 0.1541(5) 0.928(2) -0.0890(6) 0.068(3) Uani 0.70(3) 1 d . . P A 1
H7A H 0.124667 1.042537 -0.119514 0.082 Uiso 0.70(3) 1 calc R U P A 1
C7B C 0.1543(17) 0.826(7) -0.116(2) 0.109(11) Uani 0.30(3) 1 d . . P A 2
H7B H 0.131105 0.87173 -0.16047 0.131 Uiso 0.30(3) 1 calc R U P A 2
C8 C 0.2250(2) 0.9421(7) -0.0713(2) 0.0605(10) Uani 1 1 d . . . . .
C9A C 0.2702(8) 0.770(3) -0.0218(7) 0.063(3) Uani 0.70(3) 1 d . . P A 1
H9A H 0.319652 0.782125 -0.007053 0.075 Uiso 0.70(3) 1 calc R U P A 1
C9B C 0.2543(14) 0.850(6) -0.0136(16) 0.062(7) Uani 0.30(3) 1 d . . P A 2
H9B H 0.299622 0.910109 0.012795 0.075 Uiso 0.30(3) 1 calc R U P A 2
C10A C 0.2404(7) 0.590(2) 0.0036(6) 0.065(3) Uani 0.70(3) 1 d . . P A 1
H10A H 0.269569 0.47444 0.034193 0.078 Uiso 0.70(3) 1 calc R U P A 1
C10B C 0.2258(15) 0.667(6) 0.0153(13) 0.058(7) Uani 0.30(3) 1 d . . P A 2
H10B H 0.252732 0.610473 0.058455 0.069 Uiso 0.30(3) 1 calc R U P A 2
C11 C 0.2577(2) 1.1390(8) -0.0987(2) 0.0665(11) Uani 1 1 d . . . . .
C12 C 0.2185(3) 1.2687(11) -0.1564(3) 0.1041(18) Uani 1 1 d . . . . .
H12 H 0.170544 1.230822 -0.180414 0.125 Uiso 1 1 calc R U . . .
C13 C 0.2514(4) 1.4573(11) -0.1785(3) 0.1090(19) Uani 1 1 d . . . . .
H13 H 0.22339 1.541514 -0.217463 0.131 Uiso 1 1 calc R U . . .
C14 C 0.3542(3) 1.3995(11) -0.0951(4) 0.109(2) Uani 1 1 d . . . . .
H14 H 0.401986 1.443392 -0.0728 0.131 Uiso 1 1 calc R U . . .
C15 C 0.3283(3) 1.2064(10) -0.0676(3) 0.1005(18) Uani 1 1 d . . . . .
H15 H 0.358297 1.124756 -0.029043 0.121 Uiso 1 1 calc R U . . .
C16 C 0.2278(2) 0.3015(7) 0.1265(2) 0.0612(10) Uani 1 1 d . . . . .
C17A C 0.2809(9) 0.110(3) 0.1493(11) 0.078(4) Uani 0.55(3) 1 d . . P B 3
H17A H 0.271071 -0.041475 0.126691 0.094 Uiso 0.55(3) 1 calc R U P B 3
C17B C 0.2838(10) 0.184(4) 0.1257(9) 0.061(4) Uani 0.45(3) 1 d . . P B 4
H17B H 0.279963 0.084162 0.089343 0.074 Uiso 0.45(3) 1 calc R U P B 4
C18A C 0.3457(9) 0.136(3) 0.2027(11) 0.078(4) Uani 0.55(3) 1 d . . P B 3
H18A H 0.37893 0.00678 0.214487 0.093 Uiso 0.55(3) 1 calc R U P B 3
C18B C 0.3477(10) 0.207(4) 0.1785(10) 0.063(4) Uani 0.45(3) 1 d . . P B 4
H18B H 0.386525 0.122943 0.175979 0.076 Uiso 0.45(3) 1 calc R U P B 4
C19 C 0.3603(2) 0.3521(7) 0.23779(19) 0.0563(9) Uani 1 1 d . . . . .
C20A C 0.3145(8) 0.545(3) 0.2200(7) 0.062(3) Uani 0.55(3) 1 d . . P B 3
H20A H 0.326048 0.692782 0.244321 0.075 Uiso 0.55(3) 1 calc R U P B 3
C20B C 0.2948(9) 0.476(4) 0.2333(8) 0.061(4) Uani 0.45(3) 1 d . . P B 4
H20B H 0.296487 0.580502 0.268082 0.073 Uiso 0.45(3) 1 calc R U P B 4
C21A C 0.2492(8) 0.523(3) 0.1648(7) 0.070(4) Uani 0.55(3) 1 d . . P B 3
H21A H 0.21861 0.659936 0.152768 0.084 Uiso 0.55(3) 1 calc R U P B 3
C21B C 0.2311(9) 0.445(3) 0.1804(7) 0.062(4) Uani 0.45(3) 1 d . . P B 4
H21B H 0.189998 0.520485 0.180597 0.074 Uiso 0.45(3) 1 calc R U P B 4
C22 C 0.4284(2) 0.3708(7) 0.2980(2) 0.0596(10) Uani 1 1 d . . . . .
C23 C 0.4848(3) 0.2054(9) 0.3114(3) 0.0834(14) Uani 1 1 d . . . . .
H23 H 0.481695 0.08037 0.280676 0.1 Uiso 1 1 calc R U . . .
C24 C 0.5454(3) 0.2233(11) 0.3696(3) 0.0938(16) Uani 1 1 d . . . . .
H24 H 0.581423 0.10644 0.376618 0.113 Uiso 1 1 calc R U . . .
C25 C 0.5025(3) 0.5595(11) 0.4028(3) 0.112(2) Uani 1 1 d . . . . .
H25 H 0.507821 0.685543 0.43387 0.134 Uiso 1 1 calc R U . . .
C26 C 0.4398(3) 0.5527(9) 0.3455(3) 0.0924(16) Uani 1 1 d . . . . .
H26 H 0.405052 0.673798 0.339188 0.111 Uiso 1 1 calc R U . . .
N1 N 0.3170(2) 1.5237(7) -0.1495(2) 0.0840(11) Uani 1 1 d . . . . .
N2 N 0.5556(2) 0.3943(9) 0.4158(2) 0.0981(13) Uani 1 1 d . . . . .
S1 S 0.04006(6) 0.3002(2) -0.04462(6) 0.0842(5) Uani 1 1 d . . . . .
S2 S 0.10217(7) 0.0465(2) 0.08674(6) 0.0858(5) 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 C1 1.342(8) 3 ?
C1 S1 1.755(4) . ?
C1 S2 1.767(5) . ?
C3 C4 1.352(6) . ?
C3 C5 1.483(5) . ?
C3 S1 1.789(4) . ?
C4 C16 1.490(6) . ?
C4 S2 1.767(4) . ?
C5 C10B 1.28(2) . ?
C5 C6A 1.372(13) . ?
C5 C6B 1.45(4) . ?
C5 C10A 1.451(14) . ?
C6A C7A 1.374(13) . ?
C6A H6A 0.93 . ?
C6B C7B 1.41(4) . ?
C6B H6B 0.93 . ?
C7A C8 1.341(9) . ?
C7A H7A 0.93 . ?
C7B C8 1.51(3) . ?
C7B H7B 0.93 . ?
C8 C9B 1.26(3) . ?
C8 C9A 1.441(16) . ?
C8 C11 1.489(5) . ?
C9A C10A 1.369(17) . ?
C9A H9A 0.93 . ?
C9B C10B 1.41(4) . ?
C9B H9B 0.93 . ?
C10A H10A 0.93 . ?
C10B H10B 0.93 . ?
C11 C15 1.374(6) . ?
C11 C12 1.380(7) . ?
C12 C13 1.397(7) . ?
C12 H12 0.93 . ?
C13 N1 1.283(7) . ?
C13 H13 0.93 . ?
C14 N1 1.308(7) . ?
C14 C15 1.397(7) . ?
C14 H14 0.93 . ?
C15 H15 0.93 . ?
C16 C17B 1.309(18) . ?
C16 C21B 1.379(14) . ?
C16 C21A 1.417(13) . ?
C16 C17A 1.430(17) . ?
C17A C18A 1.38(2) . ?
C17A H17A 0.93 . ?
C17B C18B 1.36(2) . ?
C17B H17B 0.93 . ?
C18A C19 1.354(15) . ?
C18A H18A 0.93 . ?
C18B C19 1.437(18) . ?
C18B H18B 0.93 . ?
C19 C20A 1.343(12) . ?
C19 C20B 1.458(14) . ?
C19 C22 1.488(6) . ?
C20A C21A 1.402(17) . ?
C20A H20A 0.93 . ?
C20B C21B 1.36(2) . ?
C20B H20B 0.93 . ?
C21A H21A 0.93 . ?
C21B H21B 0.93 . ?
C22 C26 1.372(6) . ?
C22 C23 1.387(6) . ?
C23 C24 1.380(7) . ?
C23 H23 0.93 . ?
C24 N2 1.314(7) . ?
C24 H24 0.93 . ?
C25 N2 1.338(6) . ?
C25 C26 1.389(7) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?

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
C1 C1 S1 123.0(5) 3 . ?
C1 C1 S2 122.8(5) 3 . ?
S1 C1 S2 114.3(2) . . ?
C4 C3 C5 127.5(4) . . ?
C4 C3 S1 117.2(3) . . ?
C5 C3 S1 115.3(3) . . ?
C3 C4 C16 130.3(3) . . ?
C3 C4 S2 116.5(3) . . ?
C16 C4 S2 113.2(3) . . ?
C10B C5 C6B 118.7(15) . . ?
C6A C5 C10A 116.5(7) . . ?
C10B C5 C3 124.6(10) . . ?
C6A C5 C3 121.3(5) . . ?
C6B C5 C3 116.5(11) . . ?
C10A C5 C3 122.2(6) . . ?
C5 C6A C7A 122.6(9) . . ?
C5 C6A H6A 118.7 . . ?
C7A C6A H6A 118.7 . . ?
C7B C6B C5 120(2) . . ?
C7B C6B H6B 119.9 . . ?
C5 C6B H6B 119.9 . . ?
C8 C7A C6A 121.9(8) . . ?
C8 C7A H7A 119 . . ?
C6A C7A H7A 119 . . ?
C6B C7B C8 117(2) . . ?
C6B C7B H7B 121.6 . . ?
C8 C7B H7B 121.6 . . ?
C7A C8 C9A 118.5(7) . . ?
C9B C8 C11 124.2(12) . . ?
C7A C8 C11 121.6(5) . . ?
C9A C8 C11 119.8(6) . . ?
C9B C8 C7B 115.8(16) . . ?
C11 C8 C7B 119.8(11) . . ?
C10A C9A C8 119.9(10) . . ?
C10A C9A H9A 120.1 . . ?
C8 C9A H9A 120.1 . . ?
C8 C9B C10B 127(2) . . ?
C8 C9B H9B 116.6 . . ?
C10B C9B H9B 116.6 . . ?
C9A C10A C5 120.5(11) . . ?
C9A C10A H10A 119.8 . . ?
C5 C10A H10A 119.8 . . ?
C5 C10B C9B 121(2) . . ?
C5 C10B H10B 119.5 . . ?
C9B C10B H10B 119.5 . . ?
C15 C11 C12 115.6(4) . . ?
C15 C11 C8 122.4(4) . . ?
C12 C11 C8 122.0(4) . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
N1 C13 C12 125.3(5) . . ?
N1 C13 H13 117.3 . . ?
C12 C13 H13 117.3 . . ?
N1 C14 C15 125.5(5) . . ?
N1 C14 H14 117.3 . . ?
C15 C14 H14 117.3 . . ?
C11 C15 C14 118.9(5) . . ?
C11 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17B C16 C21B 121.8(10) . . ?
C21A C16 C17A 112.5(8) . . ?
C17B C16 C4 119.8(8) . . ?
C21B C16 C4 118.3(7) . . ?
C21A C16 C4 123.8(6) . . ?
C17A C16 C4 123.7(7) . . ?
C18A C17A C16 124.2(12) . . ?
C18A C17A H17A 117.9 . . ?
C16 C17A H17A 117.9 . . ?
C16 C17B C18B 119.5(14) . . ?
C16 C17B H17B 120.2 . . ?
C18B C17B H17B 120.2 . . ?
C19 C18A C17A 119.0(13) . . ?
C19 C18A H18A 120.5 . . ?
C17A C18A H18A 120.5 . . ?
C17B C18B C19 125.5(15) . . ?
C17B C18B H18B 117.2 . . ?
C19 C18B H18B 117.2 . . ?
C20A C19 C18A 121.5(10) . . ?
C18B C19 C20B 110.4(10) . . ?
C20A C19 C22 120.2(6) . . ?
C18A C19 C22 118.3(8) . . ?
C18B C19 C22 126.9(8) . . ?
C20B C19 C22 122.7(6) . . ?
C19 C20A C21A 120.0(10) . . ?
C19 C20A H20A 120 . . ?
C21A C20A H20A 120 . . ?
C21B C20B C19 122.9(12) . . ?
C21B C20B H20B 118.6 . . ?
C19 C20B H20B 118.6 . . ?
C20A C21A C16 122.7(10) . . ?
C20A C21A H21A 118.6 . . ?
C16 C21A H21A 118.6 . . ?
C20B C21B C16 119.7(11) . . ?
C20B C21B H21B 120.1 . . ?
C16 C21B H21B 120.1 . . ?
C26 C22 C23 114.4(4) . . ?
C26 C22 C19 122.2(4) . . ?
C23 C22 C19 123.4(4) . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
N2 C24 C23 124.4(5) . . ?
N2 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
N2 C25 C26 123.5(5) . . ?
N2 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C22 C26 C25 121.2(4) . . ?
C22 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C13 N1 C14 115.1(4) . . ?
C24 N2 C25 115.4(5) . . ?
C1 S1 C3 95.6(2) . . ?
C4 S2 C1 96.4(2) . . ?




# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_platon_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1971370'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers, UMR CNRS
France
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;

_audit_creation_date             2019-12-11T10:26:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         
'2 (C50 H32 N4 S4), 4 (C30 H32 O4 Ru2), 8 (C F3 S O3), 6 (C H4 O)'
_chemical_formula_sum            'C234 H216 F24 N8 O46 Ru8 S16'
_chemical_formula_weight         5653.66

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.4033(18)
_cell_length_b                   25.5763(15)
_cell_length_c                   26.2645(15)
_cell_angle_alpha                77.017(5)
_cell_angle_beta                 69.854(7)
_cell_angle_gamma                77.969(6)
_cell_volume                     12409.1(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    5333
_cell_measurement_theta_min      2.686
_cell_measurement_theta_max      68.977

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

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.044
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             5736

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

_exptl_absorpt_coefficient_mu    5.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.62323
_exptl_absorpt_correction_T_max  1

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

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1866
_diffrn_reflns_av_unetI/netI     0.2184
_diffrn_reflns_number            90731
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.729
_diffrn_reflns_theta_max         74.887
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.92
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.92
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.92
_reflns_Friedel_coverage         0
_reflns_number_total             46941
_reflns_number_gt                14116
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         46941
_refine_ls_number_parameters     2044
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.2716
_refine_ls_R_factor_gt           0.1619
_refine_ls_wR_factor_ref         0.4889
_refine_ls_wR_factor_gt          0.4111
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.895
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.129

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 0.5667(9) 0.4426(7) 0.4756(6) 0.087(5) Uani 1 1 d . . . . .
C2 C 0.6111(8) 0.4784(6) 0.4414(5) 0.068(4) Uani 1 1 d . . . . .
C3 C 0.4824(11) 0.3702(8) 0.5075(8) 0.108(7) Uani 1 1 d . . . . .
C4 C 0.4908(8) 0.3774(6) 0.5546(6) 0.074(4) Uani 1 1 d . . . . .
C5 C 0.4432(9) 0.3302(7) 0.5038(7) 0.081(4) Uani 1 1 d . . . . .
C6 C 0.3951(10) 0.3463(7) 0.4731(6) 0.091(5) Uani 1 1 d . . . . .
H6 H 0.394356 0.379866 0.450305 0.109 Uiso 1 1 calc R U . . .
C7 C 0.3486(10) 0.3106(7) 0.4778(7) 0.090(5) Uani 1 1 d . . . . .
H7 H 0.320102 0.320017 0.455102 0.108 Uiso 1 1 calc R U . . .
C8 C 0.3427(9) 0.2606(7) 0.5155(7) 0.086(5) Uani 1 1 d . . . . .
C9 C 0.3977(12) 0.2431(6) 0.5419(7) 0.098(6) Uani 1 1 d . . . . .
H9 H 0.40222 0.208108 0.561505 0.117 Uiso 1 1 calc R U . . .
C10 C 0.4444(10) 0.2793(8) 0.5379(8) 0.095(5) Uani 1 1 d . . . . .
H10 H 0.476064 0.269139 0.557976 0.114 Uiso 1 1 calc R U . . .
C11 C 0.3003(11) 0.2258(8) 0.5200(8) 0.106(6) Uani 1 1 d . . . . .
C12 C 0.2842(12) 0.2091(11) 0.4783(10) 0.128(8) Uani 1 1 d . . . . .
H12 H 0.303662 0.223338 0.441458 0.153 Uiso 1 1 calc R U . . .
C13 C 0.2403(12) 0.1724(8) 0.4935(8) 0.099(6) Uani 1 1 d . . . . .
H13 H 0.232901 0.161197 0.464802 0.118 Uiso 1 1 calc R U . . .
C14 C 0.2146(10) 0.1632(8) 0.5866(8) 0.093(5) Uani 1 1 d . . . . .
H14 H 0.191203 0.148492 0.622566 0.112 Uiso 1 1 calc R U . . .
C15 C 0.2610(11) 0.2010(7) 0.5759(10) 0.112(7) Uani 1 1 d . . . . .
H15 H 0.267252 0.210988 0.605737 0.135 Uiso 1 1 calc R U . . .
C16 C 0.4648(9) 0.3470(8) 0.6094(6) 0.085(5) Uani 1 1 d . . . . .
C17 C 0.3955(12) 0.3467(6) 0.6349(7) 0.099(6) Uani 1 1 d . . . . .
H17 H 0.364989 0.371015 0.618405 0.118 Uiso 1 1 calc R U . . .
C18 C 0.3646(9) 0.3131(7) 0.6843(7) 0.088(5) Uani 1 1 d . . . . .
H18 H 0.316066 0.31324 0.699215 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4129(10) 0.2793(6) 0.7095(7) 0.088(5) Uani 1 1 d . . . . .
C20 C 0.4804(10) 0.2817(6) 0.6876(7) 0.083(4) Uani 1 1 d . . . . .
H20 H 0.510537 0.261302 0.706773 0.099 Uiso 1 1 calc R U . . .
C21 C 0.5103(9) 0.3136(7) 0.6360(7) 0.082(4) Uani 1 1 d . . . . .
H21 H 0.558948 0.312232 0.620583 0.098 Uiso 1 1 calc R U . . .
C22 C 0.3863(13) 0.2430(7) 0.7581(8) 0.111(7) Uani 1 1 d . . . . .
C23 C 0.3231(14) 0.2188(8) 0.7695(11) 0.179(14) Uani 1 1 d D . . . .
H23 H 0.296658 0.226078 0.74542 0.215 Uiso 1 1 calc R U . . .
C24 C 0.3050(16) 0.1826(9) 0.8213(12) 0.169(14) Uani 1 1 d D . . . .
H24 H 0.266825 0.164313 0.829221 0.203 Uiso 1 1 calc R U . . .
C25 C 0.3959(15) 0.1945(10) 0.8509(10) 0.147(9) Uani 1 1 d . U . . .
H25 H 0.420394 0.187594 0.876234 0.176 Uiso 1 1 calc R U . . .
C26 C 0.4194(12) 0.2281(8) 0.8032(7) 0.106(6) Uani 1 1 d . . . . .
H26 H 0.459384 0.243366 0.797841 0.128 Uiso 1 1 calc R U . . .
C27 C 0.7168(9) 0.5134(7) 0.3632(7) 0.085(5) Uani 1 1 d . . . . .
C28 C 0.7243(11) 0.5244(8) 0.4067(8) 0.103(6) Uani 1 1 d . . . . .
C29 C 0.7633(10) 0.5269(7) 0.3046(8) 0.096(5) Uani 1 1 d . . . . .
C30 C 0.7792(10) 0.4935(7) 0.2678(7) 0.083(4) Uani 1 1 d . . . . .
H30 H 0.761772 0.460601 0.278449 0.1 Uiso 1 1 calc R U . . .
C31 C 0.8218(9) 0.5079(7) 0.2138(8) 0.097(5) Uani 1 1 d . . . . .
H31 H 0.835634 0.483136 0.189649 0.116 Uiso 1 1 calc R U . . .
C32 C 0.8435(11) 0.5586(7) 0.1956(9) 0.099(6) Uani 1 1 d . . . . .
C33 C 0.8320(10) 0.5906(9) 0.2350(10) 0.112(7) Uani 1 1 d . . . . .
H33 H 0.853976 0.621328 0.225557 0.135 Uiso 1 1 calc R U . . .
C34 C 0.7885(12) 0.5773(8) 0.2876(10) 0.121(7) Uani 1 1 d . . . . .
H34 H 0.775547 0.601669 0.312105 0.145 Uiso 1 1 calc R U . . .
C35 C 0.8914(12) 0.5768(8) 0.1419(9) 0.102(6) Uani 1 1 d . . . . .
C36 C 0.8857(15) 0.5633(8) 0.0976(15) 0.185(17) Uani 1 1 d . . . . .
H36 H 0.856426 0.537133 0.10556 0.222 Uiso 1 1 calc R U . . .
C37 C 0.9181(12) 0.5826(8) 0.0368(9) 0.132(9) Uani 1 1 d . . . . .
H37 H 0.905271 0.574227 0.009224 0.159 Uiso 1 1 calc R U . . .
C38 C 0.9829(13) 0.6253(9) 0.0714(12) 0.153(12) Uani 1 1 d . . . . .
H38 H 1.018459 0.64635 0.063402 0.183 Uiso 1 1 calc R U . . .
C39 C 0.9484(11) 0.6080(10) 0.1298(11) 0.130(8) Uani 1 1 d . . . . .
H39 H 0.96183 0.616346 0.15714 0.156 Uiso 1 1 calc R U . . .
C40 C 0.7847(10) 0.5416(8) 0.4114(8) 0.096(5) Uani 1 1 d . . . . .
C41 C 0.8511(12) 0.5212(8) 0.3860(8) 0.104(6) Uani 1 1 d . . . . .
H41 H 0.856324 0.497823 0.36201 0.125 Uiso 1 1 calc R U . . .
C42 C 0.9110(11) 0.5302(9) 0.3907(10) 0.116(7) Uani 1 1 d . . . . .
H42 H 0.954986 0.513206 0.371976 0.139 Uiso 1 1 calc R U . . .
C43 C 0.9025(10) 0.5693(11) 0.4280(9) 0.117(7) Uani 1 1 d . . . . .
C44 C 0.8348(10) 0.5887(10) 0.4563(9) 0.117(7) Uani 1 1 d . . . . .
H44 H 0.827041 0.611167 0.481831 0.14 Uiso 1 1 calc R U . . .
C45 C 0.7769(10) 0.5749(9) 0.4470(8) 0.108(6) Uani 1 1 d . . . . .
H45 H 0.731586 0.589386 0.466152 0.13 Uiso 1 1 calc R U . . .
C46 C 0.9609(13) 0.5884(10) 0.4347(9) 0.117(7) Uani 1 1 d . . . . .
C47 C 1.0221(14) 0.5937(12) 0.3923(10) 0.142(9) Uani 1 1 d . . . . .
H47 H 1.025535 0.588427 0.357493 0.171 Uiso 1 1 calc R U . . .
C48 C 1.0765(10) 0.6065(10) 0.4011(8) 0.112(7) Uani 1 1 d . . . . .
H48 H 1.11755 0.608436 0.371319 0.134 Uiso 1 1 calc R U . . .
C49 C 1.0232(11) 0.6148(16) 0.4966(10) 0.198(17) Uani 1 1 d . . . . .
H49 H 1.020193 0.627247 0.528075 0.238 Uiso 1 1 calc R U . . .
C50 C 0.9635(12) 0.5876(9) 0.4902(10) 0.115(7) Uani 1 1 d . . . . .
H50 H 0.93085 0.57139 0.521115 0.138 Uiso 1 1 calc R U . . .
C51 C 0.4804(12) 0.9201(7) 0.4940(7) 0.112(7) Uani 1 1 d . . . . .
C52 C 0.5209(12) 0.9503(6) 0.4467(8) 0.101(6) Uani 1 1 d . . . . .
C53 C 0.4339(11) 0.8347(6) 0.5622(9) 0.101(6) Uani 1 1 d . . . . .
C54 C 0.3744(11) 0.8757(7) 0.5652(8) 0.103(6) Uani 1 1 d . . . . .
C55 C 0.4324(12) 0.7800(6) 0.5922(9) 0.116(8) Uani 1 1 d . . . . .
C56 C 0.4879(12) 0.7566(5) 0.6154(7) 0.100(6) Uani 1 1 d . . . . .
H56 H 0.524785 0.775709 0.609415 0.12 Uiso 1 1 calc R U . . .
C57 C 0.4863(12) 0.7049(6) 0.6471(7) 0.105(6) Uani 1 1 d . . . . .
H57 H 0.524305 0.688343 0.659661 0.126 Uiso 1 1 calc R U . . .
C58 C 0.4327(10) 0.6799(6) 0.6592(6) 0.081(4) Uani 1 1 d . . . . .
C59 C 0.3753(12) 0.6989(6) 0.6369(8) 0.106(6) Uani 1 1 d . . . . .
H59 H 0.339887 0.678423 0.642745 0.128 Uiso 1 1 calc R U . . .
C60 C 0.3773(13) 0.7510(6) 0.6054(8) 0.111(7) Uani 1 1 d . . . . .
H60 H 0.339225 0.766897 0.592765 0.134 Uiso 1 1 calc R U . . .
C61 C 0.4319(9) 0.6207(5) 0.6907(7) 0.080(5) Uani 1 1 d . . . . .
C62 C 0.4968(12) 0.5859(5) 0.6862(6) 0.091(6) Uani 1 1 d . . . . .
H62 H 0.538916 0.597293 0.662625 0.11 Uiso 1 1 calc R U . . .
C63 C 0.4962(11) 0.5360(6) 0.7168(6) 0.101(6) Uani 1 1 d . . . . .
H63 H 0.539416 0.514392 0.715229 0.122 Uiso 1 1 calc R U . . .
C64 C 0.3728(8) 0.5506(6) 0.7559(7) 0.079(4) Uani 1 1 d . . . . .
H64 H 0.330561 0.541279 0.781391 0.095 Uiso 1 1 calc R U . . .
C65 C 0.3742(14) 0.6012(6) 0.7222(8) 0.112(7) Uani 1 1 d . . . . .
H65 H 0.331317 0.622445 0.722201 0.134 Uiso 1 1 calc R U . . .
C66 C 0.2949(12) 0.8705(6) 0.5913(9) 0.098(6) Uani 1 1 d . . . . .
C67 C 0.2702(13) 0.8606(9) 0.6464(8) 0.117(7) Uani 1 1 d . . . . .
H67 H 0.300141 0.857627 0.667042 0.14 Uiso 1 1 calc R U . . .
C68 C 0.2043(19) 0.8550(11) 0.6708(13) 0.155(12) Uani 1 1 d . . . . .
H68 H 0.188143 0.850659 0.709013 0.186 Uiso 1 1 calc R U . . .
C69 C 0.1594(16) 0.8550(10) 0.6461(17) 0.162(15) Uani 1 1 d . . . . .
C70 C 0.1833(16) 0.8684(9) 0.5858(10) 0.145(10) Uani 1 1 d . . . . .
H70 H 0.154204 0.871054 0.564534 0.174 Uiso 1 1 calc R U . . .
C71 C 0.2586(13) 0.8774(7) 0.5620(10) 0.108(6) Uani 1 1 d . . . . .
H71 H 0.277546 0.888408 0.524304 0.13 Uiso 1 1 calc R U . . .
C72 C 0.0829(17) 0.8507(11) 0.6716(12) 0.148(10) Uani 1 1 d . . . . .
C73 C 0.0559(18) 0.8222(11) 0.7210(9) 0.170(13) Uani 1 1 d . . . . .
H73 H 0.087719 0.804266 0.739621 0.204 Uiso 1 1 calc R U . . .
C74 C -0.009(2) 0.8166(13) 0.7459(11) 0.20(2) Uani 1 1 d . . . . .
H74 H -0.020285 0.794437 0.780071 0.245 Uiso 1 1 calc R U . . .
C75 C -0.0402(17) 0.8680(11) 0.6729(10) 0.170(13) Uani 1 1 d . . . . .
H75 H -0.07272 0.881593 0.6539 0.204 Uiso 1 1 calc R U . . .
C76 C 0.0365(15) 0.8758(14) 0.6460(9) 0.154(11) Uani 1 1 d . . . . .
H76 H 0.050814 0.897893 0.611959 0.185 Uiso 1 1 calc R U . . .
C77 C 0.6170(16) 0.9757(7) 0.3569(10) 0.136(10) Uani 1 1 d . . . . .
C78 C 0.5609(12) 1.0185(8) 0.3575(7) 0.106(6) Uani 1 1 d . . . . .
C79 C 0.6878(13) 0.9700(8) 0.3135(8) 0.118(7) Uani 1 1 d . . . . .
C80 C 0.7174(16) 0.9167(7) 0.3070(10) 0.134(9) Uani 1 1 d . . . . .
H80 H 0.690984 0.888655 0.325755 0.16 Uiso 1 1 calc R U . . .
C81 C 0.7892(14) 0.9044(10) 0.2712(9) 0.132(8) Uani 1 1 d . . . . .
H81 H 0.811351 0.868839 0.269582 0.158 Uiso 1 1 calc R U . . .
C82 C 0.8236(15) 0.9484(10) 0.2394(8) 0.130(8) Uani 1 1 d . . . . .
C83 C 0.7899(16) 1.0036(8) 0.2442(10) 0.127(8) Uani 1 1 d . . . . .
H83 H 0.810989 1.032435 0.22017 0.153 Uiso 1 1 calc R U . . .
C84 C 0.7251(18) 1.0134(7) 0.2853(9) 0.140(10) Uani 1 1 d . . . . .
H84 H 0.707376 1.048112 0.293584 0.168 Uiso 1 1 calc R U . . .
C85 C 0.8937(18) 0.9377(11) 0.2045(10) 0.171(13) Uani 1 1 d . . . . .
C86 C 0.944(2) 0.8923(9) 0.2204(10) 0.153(12) Uani 1 1 d . . . . .
H86 H 0.926834 0.867595 0.251745 0.183 Uiso 1 1 calc R U . . .
C87 C 1.018(2) 0.8828(11) 0.1920(14) 0.21(2) Uani 1 1 d . . . . .
H87 H 1.048377 0.853368 0.203169 0.254 Uiso 1 1 calc R U . . .
C88 C 0.997(2) 0.9683(12) 0.1318(12) 0.208(19) Uani 1 1 d . . . . .
H88 H 1.017881 0.993333 0.10173 0.25 Uiso 1 1 calc R U . . .
C89 C 0.927(2) 0.9779(11) 0.1603(10) 0.191(15) Uani 1 1 d . . . . .
H89 H 0.899876 1.01059 0.150858 0.23 Uiso 1 1 calc R U . . .
C90 C 0.5526(13) 1.0637(7) 0.3099(10) 0.113(7) Uani 1 1 d . . . . .
C91 C 0.5771(17) 1.0588(9) 0.2559(10) 0.162(12) Uani 1 1 d . . . . .
H91 H 0.59932 1.025213 0.246148 0.194 Uiso 1 1 calc R U . . .
C92 C 0.5706(17) 1.0994(9) 0.2175(13) 0.165(12) Uani 1 1 d . . . . .
H92 H 0.583735 1.093994 0.181296 0.197 Uiso 1 1 calc R U . . .
C93 C 0.5410(13) 1.1572(7) 0.2319(8) 0.110(7) Uani 1 1 d . . . . .
C94 C 0.5207(15) 1.1586(6) 0.2841(9) 0.129(9) Uani 1 1 d . . . . .
H94 H 0.504399 1.193261 0.292914 0.155 Uiso 1 1 calc R U . . .
C95 C 0.5188(17) 1.1171(8) 0.3302(9) 0.155(12) Uani 1 1 d . . . . .
H95 H 0.499915 1.121765 0.366801 0.186 Uiso 1 1 calc R U . . .
C96 C 0.5402(18) 1.2029(12) 0.1885(12) 0.164(13) Uani 1 1 d . . . . .
C97 C 0.5799(18) 1.2070(10) 0.1374(12) 0.165(12) Uani 1 1 d . . . . .
H97 H 0.613232 1.176737 0.128846 0.197 Uiso 1 1 calc R U . . .
C98 C 0.5807(19) 1.2494(14) 0.0933(14) 0.192(16) Uani 1 1 d . . . . .
H98 H 0.619275 1.252442 0.061529 0.23 Uiso 1 1 calc R U . . .
C99 C 0.472(2) 1.2823(13) 0.1518(11) 0.184(16) Uani 1 1 d . . . . .
H99 H 0.43461 1.310078 0.159108 0.22 Uiso 1 1 calc R U . . .
C100 C 0.4779(18) 1.2370(9) 0.1943(12) 0.148(10) Uani 1 1 d . . . . .
H100 H 0.439471 1.230847 0.225561 0.178 Uiso 1 1 calc R U . . .
C101 C 0.0243(12) 0.1723(10) 0.6042(8) 0.122(8) Uani 1 1 d . . . . .
C102 C -0.0285(16) 0.1881(12) 0.6584(9) 0.166(12) Uani 1 1 d . . . . .
H102 H -0.022472 0.172135 0.692315 0.2 Uiso 1 1 calc R U . . .
C103 C -0.0843(15) 0.2266(13) 0.6542(11) 0.184(15) Uani 1 1 d . . . . .
H103 H -0.118033 0.23529 0.686558 0.221 Uiso 1 1 calc R U . . .
C104 C -0.0951(13) 0.2561(12) 0.6003(8) 0.130(8) Uani 1 1 d . . . . .
C105 C -0.0445(11) 0.2430(9) 0.5503(8) 0.110(6) Uani 1 1 d . . . . .
C106 C 0.0139(13) 0.1956(11) 0.5556(9) 0.129(8) Uani 1 1 d . . . . .
C107 C 0.0538(11) 0.1732(9) 0.5065(8) 0.106(6) Uani 1 1 d . . . . .
C108 C 0.0376(13) 0.1998(11) 0.4546(9) 0.125(7) Uani 1 1 d . . . . .
H108 H 0.060738 0.185014 0.422637 0.15 Uiso 1 1 calc R U . . .
C109 C -0.0113(14) 0.2460(10) 0.4534(11) 0.131(8) Uani 1 1 d . . . . .
H109 H -0.018212 0.263668 0.420251 0.157 Uiso 1 1 calc R U . . .
C110 C -0.0513(11) 0.2666(9) 0.5029(8) 0.099(6) Uani 1 1 d . . . . .
C111 C 0.2161(12) 0.0240(9) 0.5162(8) 0.109(6) Uani 1 1 d . . . . .
C112 C 0.1423(17) 0.0211(9) 0.5257(10) 0.130(9) Uani 1 1 d . . . . .
H112 H 0.128623 0.022992 0.494944 0.156 Uiso 1 1 calc R U . . .
C113 C 0.0895(15) 0.0158(13) 0.5774(13) 0.158(10) Uani 1 1 d . . . . .
H113 H 0.043367 0.012288 0.581644 0.19 Uiso 1 1 calc R U . . .
C114 C 0.115(2) 0.0162(10) 0.6258(13) 0.161(13) Uani 1 1 d . . . . .
C115 C 0.182(2) 0.0226(8) 0.6128(10) 0.148(12) Uani 1 1 d . . . . .
H115 H 0.198337 0.024825 0.641207 0.177 Uiso 1 1 calc R U . . .
C116 C 0.2292(14) 0.0261(7) 0.5608(11) 0.118(7) Uani 1 1 d . . . . .
H116 H 0.274951 0.030299 0.556994 0.142 Uiso 1 1 calc R U . . .
C117 C 0.2648(16) 0.0336(9) 0.4547(10) 0.152(10) Uani 1 1 d . . . . .
H11A H 0.236574 0.051831 0.431509 0.228 Uiso 1 1 calc R U . . .
H11B H 0.288046 -0.000625 0.443745 0.228 Uiso 1 1 calc R U . . .
H11C H 0.299403 0.055549 0.451357 0.228 Uiso 1 1 calc R U . . .
C118 C 0.0605(16) 0.0215(14) 0.6824(14) 0.185(14) Uani 1 1 d . . . . .
H118 H 0.07086 0.048811 0.698278 0.222 Uiso 1 1 calc R U . . .
C119 C -0.016(2) 0.0345(18) 0.6811(15) 0.254(19) Uani 1 1 d . U . . .
H11D H -0.047652 0.037342 0.717551 0.381 Uiso 1 1 calc R U . . .
H11E H -0.021978 0.06829 0.657092 0.381 Uiso 1 1 calc R U . . .
H11F H -0.026612 0.006137 0.667949 0.381 Uiso 1 1 calc R U . . .
C120 C 0.066(3) -0.0352(15) 0.719(2) 0.38(4) Uani 1 1 d . . . . .
H12A H 0.112918 -0.045587 0.721649 0.566 Uiso 1 1 calc R U . . .
H12B H 0.033035 -0.033442 0.755467 0.566 Uiso 1 1 calc R U . . .
H12C H 0.055058 -0.061466 0.703553 0.566 Uiso 1 1 calc R U . . .
C121 C -0.2102(9) 0.4342(8) 0.5142(11) 0.220(16) Uani 1 1 d G U . . .
C122 C -0.2151(9) 0.3953(10) 0.4868(6) 0.143(10) Uani 1 1 d G . . . .
C123 C -0.2467(10) 0.3498(8) 0.5165(10) 0.144(9) Uani 1 1 d G U . . .
C124 C -0.2733(8) 0.3433(7) 0.5735(10) 0.120(8) Uani 1 1 d G . . . .
C125 C -0.2684(9) 0.3822(10) 0.6009(7) 0.30(4) Uani 1 1 d G . . . .
C126 C -0.2369(11) 0.4276(8) 0.5713(11) 0.26(2) Uani 1 1 d G U . . .
C131 C 0.8873(10) 0.7150(6) -0.0263(7) 0.195(19) Uani 1 1 d G U . . .
C132 C 0.8245(13) 0.7174(8) -0.0371(6) 0.29(3) Uani 1 1 d G U . . .
H132 H 0.82073 0.693088 -0.057106 0.344 Uiso 1 1 calc R U . . .
C133 C 0.7674(9) 0.7561(9) -0.0178(7) 0.176(11) Uani 1 1 d G U . . .
H133 H 0.725408 0.75772 -0.025009 0.211 Uiso 1 1 calc R U . . .
C134 C 0.7731(8) 0.7924(7) 0.0121(7) 0.141(9) Uani 1 1 d G U . . .
C135 C 0.8358(11) 0.7900(6) 0.0229(7) 0.140(9) Uani 1 1 d G U . . .
C136 C 0.8930(8) 0.7513(7) 0.0037(8) 0.139(9) Uani 1 1 d DG U . . .
C137 C 0.9705(12) 0.7335(10) -0.0002(12) 0.169(11) Uani 1 1 d D U . . .
C138 C 0.986(2) 0.768(2) 0.0287(19) 0.32(3) Uani 1 1 d D U . . .
H138 H 1.029564 0.762349 0.034476 0.385 Uiso 1 1 calc R U . . .
C139 C 0.934(2) 0.8106(17) 0.048(3) 0.32(4) Uani 1 1 d D . . . .
H139 H 0.948465 0.833026 0.06446 0.389 Uiso 1 1 calc R U . . .
C140 C 0.859(4) 0.8263(13) 0.0482(15) 0.29(4) Uani 1 1 d . . . . .
C141 C 1.0487(12) 0.6039(13) -0.1137(11) 0.29(3) Uani 1 1 d G U . . .
C142 C 1.0634(14) 0.6558(13) -0.1392(7) 0.35(4) Uani 1 1 d G U . . .
C143 C 1.1065(14) 0.6801(8) -0.1234(10) 0.33(3) Uani 1 1 d G U . . .
C144 C 1.1349(11) 0.6525(12) -0.0820(12) 0.26(2) Uani 1 1 d G U . . .
C145 C 1.1201(11) 0.6006(11) -0.0564(9) 0.196(17) Uani 1 1 d G . . . .
C146 C 1.0770(13) 0.5763(7) -0.0723(10) 0.31(3) Uani 1 1 d G U . . .
C151 C 0.577(3) 0.932(2) 0.0900(13) 0.27(4) Uani 1 1 d . . . . .
C152 C 0.5887(17) 0.9318(13) 0.045(2) 0.23(2) Uani 1 1 d . . . . .
C153 C 0.6568(15) 0.9494(16) 0.000(2) 0.28(3) Uani 1 1 d . U . . .
C154 C 0.7060(17) 0.9711(8) 0.0169(11) 0.138(8) Uani 1 1 d . U . . .
C155 C 0.684(3) 0.9710(10) 0.0780(16) 0.28(3) Uani 1 1 d . U . . .
C156 C 0.6161(17) 0.9513(10) 0.1173(14) 0.147(10) Uani 1 1 d . U . . .
C161 C 0.3927(13) 0.5095(10) 0.8812(7) 0.122(9) Uani 1 1 d . . . . .
C162 C 0.3398(16) 0.5295(9) 0.9246(10) 0.139(9) Uani 1 1 d . . . . .
H162 H 0.299463 0.512777 0.938663 0.167 Uiso 1 1 calc R U . . .
C163 C 0.3404(17) 0.5701(11) 0.9483(12) 0.139(10) Uani 1 1 d . . . . .
H163 H 0.299607 0.586014 0.972138 0.166 Uiso 1 1 calc R U . . .
C164 C 0.403(2) 0.5868(10) 0.9362(12) 0.155(13) Uani 1 1 d . . . . .
C165 C 0.4683(14) 0.5630(9) 0.8999(11) 0.119(8) Uani 1 1 d . . . . .
C166 C 0.4651(13) 0.5221(7) 0.8682(8) 0.092(5) Uani 1 1 d . . . . .
C167 C 0.5221(11) 0.4968(8) 0.8360(9) 0.102(6) Uani 1 1 d . . . . .
C168 C 0.5931(16) 0.5052(10) 0.8229(12) 0.136(9) Uani 1 1 d . . . . .
H168 H 0.631946 0.486622 0.799705 0.163 Uiso 1 1 calc R U . . .
C169 C 0.5959(15) 0.5431(15) 0.8485(16) 0.167(14) Uani 1 1 d . . . . .
H169 H 0.640442 0.552266 0.841097 0.201 Uiso 1 1 calc R U . . .
C170 C 0.538(3) 0.5726(10) 0.8873(10) 0.161(13) Uani 1 1 d . . . . .
C171 C 0.4999(5) 0.3819(4) 0.7401(4) 0.099(7) Uani 1 1 d G . . . .
C172 C 0.4377(6) 0.4061(4) 0.7288(3) 0.082(4) Uani 1 1 d G . . . .
H172 H 0.439192 0.424718 0.693733 0.098 Uiso 1 1 calc R U . . .
C173 C 0.3732(5) 0.4025(4) 0.7699(4) 0.083(4) Uani 1 1 d G . . . .
H173 H 0.331583 0.418731 0.762347 0.1 Uiso 1 1 calc R U . . .
C174 C 0.3710(5) 0.3748(4) 0.8223(4) 0.092(5) Uani 1 1 d G . . . .
C175 C 0.4332(7) 0.3506(4) 0.8336(3) 0.099(6) Uani 1 1 d G U . . .
H175 H 0.431678 0.332002 0.868676 0.119 Uiso 1 1 calc R U . . .
C176 C 0.4977(5) 0.3542(4) 0.7925(4) 0.117(7) Uani 1 1 d G . . . .
H176 H 0.539288 0.337989 0.800063 0.141 Uiso 1 1 calc R U . . .
C177 C 0.5666(14) 0.3897(9) 0.7033(10) 0.137(9) Uani 1 1 d . . . . .
H17A H 0.60203 0.369431 0.719245 0.206 Uiso 1 1 calc R U . . .
H17B H 0.572556 0.377608 0.669771 0.206 Uiso 1 1 calc R U . . .
H17C H 0.571069 0.427574 0.695683 0.206 Uiso 1 1 calc R U . . .
C178 C 0.2986(10) 0.3735(6) 0.8682(6) 0.089(5) Uani 1 1 d . . . . .
H178 H 0.268989 0.407743 0.860166 0.107 Uiso 1 1 calc R U . . .
C179 C 0.2612(11) 0.3261(7) 0.8646(8) 0.110(6) Uani 1 1 d . . . . .
H17D H 0.285982 0.291644 0.875876 0.165 Uiso 1 1 calc R U . . .
H17E H 0.261748 0.328692 0.827431 0.165 Uiso 1 1 calc R U . . .
H17F H 0.213253 0.329555 0.888378 0.165 Uiso 1 1 calc R U . . .
C180 C 0.3012(11) 0.3701(7) 0.9222(7) 0.102(6) Uani 1 1 d . . . . .
H18A H 0.305509 0.332767 0.939437 0.154 Uiso 1 1 calc R U . . .
H18B H 0.258735 0.38963 0.943384 0.154 Uiso 1 1 calc R U . . .
H18C H 0.341129 0.38557 0.920429 0.154 Uiso 1 1 calc R U . . .
C181 C 0.605(3) 0.6716(13) 0.969(2) 0.24(3) Uani 1 1 d . . . . .
C182 C 0.544(2) 0.7109(14) 0.9873(10) 0.140(11) Uani 1 1 d . . . . .
C183 C 0.466(2) 0.7130(9) 1.0141(14) 0.173(15) Uani 1 1 d . . . . .
C184 C 0.4421(15) 0.6520(10) 1.0474(9) 0.127(7) Uani 1 1 d . U . . .
C185 C 0.491(2) 0.6119(15) 1.0517(11) 0.194(15) Uani 1 1 d . U . . .
C186 C 0.562(2) 0.6203(12) 1.0141(11) 0.184(16) Uani 1 1 d . . . . .
C191 C -0.146(2) 0.8876(16) 0.8472(13) 0.189(13) Uani 1 1 d . U . . .
C192 C -0.126(2) 0.8807(17) 0.8965(11) 0.197(15) Uani 1 1 d . U . . .
H192 H -0.115329 0.847009 0.916592 0.237 Uiso 1 1 calc R U . . .
C193 C -0.124(3) 0.928(2) 0.9104(19) 0.24(2) Uani 1 1 d . U . . .
H193 H -0.1027 0.924133 0.937107 0.285 Uiso 1 1 calc R U . . .
C194 C -0.1509(18) 0.9850(13) 0.8909(10) 0.28(3) Uani 1 1 d D U . . .
C195 C -0.1561(11) 0.9861(13) 0.8386(8) 0.211(18) Uani 1 1 d DG U . . .
C196 C -0.1571(14) 0.9396(9) 0.8200(10) 0.24(3) Uani 1 1 d G U . . .
C197 C -0.1759(15) 0.9438(10) 0.7730(11) 0.26(2) Uani 1 1 d G U . . .
C198 C -0.1938(11) 0.9946(14) 0.7446(9) 0.31(3) Uani 1 1 d G U . . .
H198 H -0.206408 0.99743 0.713145 0.377 Uiso 1 1 calc R U . . .
C199 C -0.1929(12) 1.0411(9) 0.7632(12) 0.200(14) Uani 1 1 d G U . . .
H199 H -0.204858 1.075124 0.744129 0.239 Uiso 1 1 calc R U . . .
C200 C -0.1741(13) 1.0369(10) 0.8101(12) 0.218(16) Uani 1 1 d G U . . .
C201 C -0.2551(17) 0.8366(11) 0.7397(10) 0.31(3) Uani 1 1 d G U . . .
C202 C -0.203(2) 0.8132(14) 0.6977(7) 0.27(3) Uani 1 1 d G U . . .
C203 C -0.1592(15) 0.7661(14) 0.7103(13) 0.36(5) Uani 1 1 d G . . . .
C204 C -0.1680(14) 0.7423(10) 0.7649(16) 0.40(4) Uani 1 1 d G U . . .
C205 C -0.2203(16) 0.7657(11) 0.8069(10) 0.27(3) Uani 1 1 d G U . . .
C206 C -0.2639(14) 0.8128(12) 0.7943(8) 0.29(3) Uani 1 1 d G . . . .
C211 C -0.2362(17) 1.1245(16) 0.953(2) 0.30(2) Uani 1 1 d G U . . .
C212 C -0.187(3) 1.1147(12) 0.9811(11) 0.26(2) Uani 1 1 d G U . . .
C213 C -0.127(2) 1.1408(19) 0.960(2) 0.27(2) Uani 1 1 d G U . . .
C214 C -0.1172(18) 1.1767(15) 0.910(2) 0.220(13) Uani 1 1 d G U . . .
C215 C -0.166(3) 1.1865(12) 0.8822(11) 0.297(18) Uani 1 1 d G U . . .
C216 C -0.226(2) 1.160(2) 0.904(2) 0.283(18) Uani 1 1 d G U . . .
N1 N 0.2050(9) 0.1491(6) 0.5444(9) 0.116(6) Uani 1 1 d . . . . .
N2 N 0.3416(16) 0.1720(10) 0.8626(12) 0.166(10) Uani 1 1 d . . . . .
N3 N 0.9710(13) 0.6154(9) 0.0275(10) 0.151(9) Uani 1 1 d . . . . .
N4 N 1.0790(8) 0.6174(8) 0.4499(7) 0.113(5) Uani 1 1 d . . . . .
N5 N 0.4345(8) 0.5142(5) 0.7511(5) 0.085(4) Uani 1 1 d . . . . .
N6 N 0.5219(17) 1.2852(9) 0.1003(12) 0.175(12) Uani 1 1 d . . . . .
N7 N -0.0611(18) 0.8403(12) 0.7261(11) 0.193(13) Uani 1 1 d . . . . .
N8 N 1.0392(18) 0.9199(13) 0.1484(9) 0.220(18) Uani 1 1 d . . . . .
O1 O 0.0710(7) 0.1327(6) 0.6121(5) 0.125(6) Uani 1 1 d . . . . .
O2 O 0.1014(7) 0.1346(5) 0.5037(6) 0.118(5) Uani 1 1 d . . . . .
O3 O -0.1432(7) 0.2987(6) 0.6078(6) 0.139(6) Uani 1 1 d . . . . .
O4 O -0.0929(6) 0.3128(6) 0.4930(5) 0.109(4) Uani 1 1 d . . . . .
O5 O 0.9215(11) 0.6802(9) -0.0491(7) 0.186(10) Uani 1 1 d . . . . .
O6 O 1.0294(9) 0.6928(8) -0.0106(5) 0.162(7) Uani 1 1 d D U . . .
O7 O 0.7069(10) 0.8292(8) 0.0272(8) 0.194(10) Uani 1 1 d . . . . .
O8 O 0.7919(11) 0.8642(7) 0.0706(9) 0.187(9) Uani 1 1 d . . . . .
O9 O 0.3771(7) 0.4762(4) 0.8580(4) 0.090(3) Uani 1 1 d . . . . .
O10 O 0.5226(6) 0.4591(4) 0.8092(5) 0.092(3) Uani 1 1 d . . . . .
O11 O 0.4133(8) 0.6218(5) 0.9594(5) 0.106(4) Uani 1 1 d . . . . .
O12 O 0.5567(10) 0.6101(5) 0.9061(6) 0.127(6) Uani 1 1 d . . . . .
O13 O -0.1506(12) 0.8448(9) 0.8292(6) 0.181(9) Uani 1 1 d . U . . .
O14 O -0.1818(16) 0.9159(13) 0.7416(11) 0.262(16) Uani 1 1 d . U . . .
O15 O -0.129(2) 1.0299(16) 0.9171(9) 0.40(3) Uani 1 1 d . . . . .
O16 O -0.1648(12) 1.0832(10) 0.8185(10) 0.202(9) Uani 1 1 d . U . . .
Ru1 Ru 0.14053(8) 0.08718(6) 0.56010(7) 0.1035(5) Uani 1 1 d . . . . .
Ru2 Ru -0.16652(8) 0.35527(8) 0.54722(8) 0.1171(6) Uani 1 1 d . . . . .
Ru3 Ru 1.02161(13) 0.65211(9) -0.05062(10) 0.1577(10) Uani 1 1 d D . . . .
Ru4 Ru 0.68720(16) 0.89107(9) 0.06959(12) 0.2082(16) Uani 1 1 d . . . . .
Ru5 Ru 0.43932(8) 0.43671(5) 0.79689(5) 0.0781(4) Uani 1 1 d . . . . .
Ru6 Ru 0.49395(15) 0.65562(6) 0.96408(8) 0.1395(9) Uani 1 1 d . . . . .
Ru7 Ru -0.16767(17) 0.83323(15) 0.76155(12) 0.2046(15) Uani 1 1 d . U . . .
Ru8 Ru -0.1527(3) 1.09791(15) 0.89179(17) 0.298(3) Uani 1 1 d . . . . .
S1 S 0.5178(3) 0.41384(19) 0.44711(18) 0.0940(13) Uani 1 1 d . . . . .
S2 S 0.5424(3) 0.42770(19) 0.54651(18) 0.0947(13) Uani 1 1 d . . . . .
S3 S 0.6379(3) 0.48842(19) 0.37185(18) 0.0954(13) Uani 1 1 d . . . . .
S4 S 0.6546(3) 0.51056(19) 0.4704(2) 0.0974(13) Uani 1 1 d . . . . .
S5 S 0.5128(3) 0.85933(16) 0.5259(2) 0.1085(16) Uani 1 1 d . . . . .
S6 S 0.3892(3) 0.93964(18) 0.5235(3) 0.128(2) Uani 1 1 d . . . . .
S7 S 0.6076(3) 0.92884(19) 0.4184(2) 0.125(2) Uani 1 1 d . . . . .
S8 S 0.4876(4) 1.01472(19) 0.4182(3) 0.128(2) 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 1.37(2) . ?
C1 S2 1.728(15) . ?
C1 S1 1.78(2) . ?
C2 S3 1.691(13) . ?
C2 S4 1.760(16) . ?
C3 C4 1.36(2) . ?
C3 C5 1.46(3) . ?
C3 S1 1.743(19) . ?
C4 C16 1.45(2) . ?
C4 S2 1.760(16) . ?
C5 C10 1.41(2) . ?
C5 C6 1.42(2) . ?
C6 C7 1.41(2) . ?
C6 H6 0.93 . ?
C7 C8 1.43(2) . ?
C7 H7 0.93 . ?
C8 C11 1.33(3) . ?
C8 C9 1.46(3) . ?
C9 C10 1.43(3) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 C12 1.41(3) . ?
C11 C15 1.48(3) . ?
C12 C13 1.34(3) . ?
C12 H12 0.93 . ?
C13 N1 1.35(2) . ?
C13 H13 0.93 . ?
C14 N1 1.33(2) . ?
C14 C15 1.41(3) . ?
C14 H14 0.93 . ?
C15 H15 0.93 . ?
C16 C17 1.34(3) . ?
C16 C21 1.39(2) . ?
C17 C18 1.41(2) . ?
C17 H17 0.93 . ?
C18 C19 1.41(3) . ?
C18 H18 0.93 . ?
C19 C20 1.31(2) . ?
C19 C22 1.41(2) . ?
C20 C21 1.42(2) . ?
C20 H20 0.93 . ?
C21 H21 0.93 . ?
C22 C23 1.46(3) . ?
C22 C26 1.50(3) . ?
C23 C24 1.441(18) . ?
C23 H23 0.93 . ?
C24 N2 1.47(4) . ?
C24 H24 0.93 . ?
C25 N2 1.27(3) . ?
C25 C26 1.35(2) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 C28 1.30(3) . ?
C27 C29 1.51(2) . ?
C27 S3 1.780(19) . ?
C28 C40 1.44(3) . ?
C28 S4 1.803(18) . ?
C29 C30 1.34(2) . ?
C29 C34 1.41(3) . ?
C30 C31 1.40(2) . ?
C30 H30 0.93 . ?
C31 C32 1.39(2) . ?
C31 H31 0.93 . ?
C32 C33 1.39(3) . ?
C32 C35 1.45(3) . ?
C33 C34 1.37(3) . ?
C33 H33 0.93 . ?
C34 H34 0.93 . ?
C35 C36 1.33(4) . ?
C35 C39 1.45(3) . ?
C36 C37 1.51(3) . ?
C36 H36 0.93 . ?
C37 N3 1.43(3) . ?
C37 H37 0.93 . ?
C38 N3 1.34(3) . ?
C38 C39 1.46(3) . ?
C38 H38 0.93 . ?
C39 H39 0.93 . ?
C40 C41 1.34(3) . ?
C40 C45 1.35(3) . ?
C41 C42 1.34(3) . ?
C41 H41 0.93 . ?
C42 C43 1.50(3) . ?
C42 H42 0.93 . ?
C43 C44 1.37(3) . ?
C43 C46 1.45(3) . ?
C44 C45 1.41(3) . ?
C44 H44 0.93 . ?
C45 H45 0.93 . ?
C46 C47 1.37(3) . ?
C46 C50 1.47(3) . ?
C47 C48 1.32(3) . ?
C47 H47 0.93 . ?
C48 N4 1.39(2) . ?
C48 H48 0.93 . ?
C49 N4 1.35(3) . ?
C49 C50 1.60(4) . ?
C49 H49 0.93 . ?
C50 H50 0.93 . ?
C51 C52 1.40(2) . ?
C51 S5 1.710(16) . ?
C51 S6 1.76(2) . ?
C52 S7 1.69(2) . ?
C52 S8 1.750(16) . ?
C53 C54 1.42(3) . ?
C53 C55 1.44(2) . ?
C53 S5 1.73(2) . ?
C54 C66 1.55(3) . ?
C54 S6 1.773(17) . ?
C55 C60 1.38(3) . ?
C55 C56 1.43(3) . ?
C56 C57 1.395(18) . ?
C56 H56 0.93 . ?
C57 C58 1.29(3) . ?
C57 H57 0.93 . ?
C58 C59 1.44(3) . ?
C58 C61 1.552(18) . ?
C59 C60 1.40(2) . ?
C59 H59 0.93 . ?
C60 H60 0.93 . ?
C61 C65 1.31(3) . ?
C61 C62 1.42(3) . ?
C62 C63 1.348(18) . ?
C62 H62 0.93 . ?
C63 N5 1.41(2) . ?
C63 H63 0.93 . ?
C64 N5 1.39(2) . ?
C64 C65 1.39(2) . ?
C64 H64 0.93 . ?
C65 H65 0.93 . ?
C66 C71 1.21(3) . ?
C66 C67 1.34(3) . ?
C67 C68 1.30(4) . ?
C67 H67 0.93 . ?
C68 C69 1.29(4) . ?
C68 H68 0.93 . ?
C69 C70 1.47(4) . ?
C69 C72 1.49(4) . ?
C70 C71 1.49(3) . ?
C70 H70 0.93 . ?
C71 H71 0.93 . ?
C72 C76 1.32(4) . ?
C72 C73 1.33(3) . ?
C73 C74 1.28(5) . ?
C73 H73 0.93 . ?
C74 N7 1.31(5) . ?
C74 H74 0.93 . ?
C75 N7 1.38(3) . ?
C75 C76 1.52(4) . ?
C75 H75 0.93 . ?
C76 H76 0.93 . ?
C77 C78 1.41(3) . ?
C77 C79 1.50(4) . ?
C77 S7 1.758(18) . ?
C78 C90 1.53(3) . ?
C78 S8 1.77(2) . ?
C79 C80 1.39(3) . ?
C79 C84 1.40(3) . ?
C80 C81 1.46(3) . ?
C80 H80 0.93 . ?
C81 C82 1.40(3) . ?
C81 H81 0.93 . ?
C82 C85 1.42(4) . ?
C82 C83 1.45(3) . ?
C83 C84 1.41(4) . ?
C83 H83 0.93 . ?
C84 H84 0.93 . ?
C85 C89 1.44(3) . ?
C85 C86 1.48(4) . ?
C86 C87 1.42(4) . ?
C86 H86 0.93 . ?
C87 N8 1.32(4) . ?
C87 H87 0.93 . ?
C88 C89 1.38(5) . ?
C88 N8 1.42(5) . ?
C88 H88 0.93 . ?
C89 H89 0.93 . ?
C90 C91 1.36(3) . ?
C90 C95 1.52(3) . ?
C91 C92 1.29(3) . ?
C91 H91 0.93 . ?
C92 C93 1.55(3) . ?
C92 H92 0.93 . ?
C93 C94 1.30(3) . ?
C93 C96 1.44(2) . ?
C94 C95 1.41(2) . ?
C94 H94 0.93 . ?
C95 H95 0.93 . ?
C96 C97 1.30(4) . ?
C96 C100 1.36(4) . ?
C97 C98 1.40(3) . ?
C97 H97 0.93 . ?
C98 N6 1.33(4) . ?
C98 H98 0.93 . ?
C99 N6 1.38(4) . ?
C99 C100 1.43(3) . ?
C99 H99 0.93 . ?
C100 H100 0.93 . ?
C101 O1 1.27(2) . ?
C101 C106 1.35(3) . ?
C101 C102 1.54(3) . ?
C102 C103 1.36(3) . ?
C102 H102 0.93 . ?
C103 C104 1.51(3) . ?
C103 H103 0.93 . ?
C104 O3 1.31(3) . ?
C104 C105 1.42(3) . ?
C105 C110 1.30(3) . ?
C105 C106 1.53(3) . ?
C106 C107 1.44(3) . ?
C107 O2 1.23(2) . ?
C107 C108 1.49(3) . ?
C108 C109 1.38(3) . ?
C108 H108 0.93 . ?
C109 C110 1.42(3) . ?
C109 H109 0.93 . ?
C110 O4 1.34(2) . ?
C111 C116 1.30(3) . ?
C111 C112 1.45(3) . ?
C111 C117 1.57(3) . ?
C111 Ru1 2.21(2) . ?
C112 C113 1.41(3) . ?
C112 Ru1 2.076(18) . ?
C112 H112 0.93 . ?
C113 C114 1.53(4) . ?
C113 Ru1 2.17(3) . ?
C113 H113 0.93 . ?
C114 C115 1.33(4) . ?
C114 C118 1.53(4) . ?
C114 Ru1 2.22(2) . ?
C115 C116 1.37(3) . ?
C115 Ru1 2.14(2) . ?
C115 H115 0.93 . ?
C116 Ru1 2.13(2) . ?
C116 H116 0.93 . ?
C117 H11A 0.96 . ?
C117 H11B 0.96 . ?
C117 H11C 0.96 . ?
C118 C119 1.54(5) . ?
C118 C120 1.56(5) . ?
C118 H118 0.98 . ?
C119 H11D 0.96 . ?
C119 H11E 0.96 . ?
C119 H11F 0.96 . ?
C120 H12A 0.96 . ?
C120 H12B 0.96 . ?
C120 H12C 0.96 . ?
C121 C122 1.39 . ?
C121 C126 1.39 . ?
C121 Ru2 2.149(17) . ?
C122 C123 1.39 . ?
C122 Ru2 2.116(14) . ?
C123 C124 1.39 . ?
C123 Ru2 2.098(15) . ?
C124 C125 1.39 . ?
C124 Ru2 2.113(16) . ?
C125 C126 1.39 . ?
C125 Ru2 2.146(15) . ?
C126 Ru2 2.163(17) . ?
C131 O5 1.15(2) . ?
C131 C132 1.39 . ?
C131 C136 1.39 . ?
C132 C133 1.39 . ?
C132 H132 0.93 . ?
C133 C134 1.39 . ?
C133 H133 0.93 . ?
C134 C135 1.39 . ?
C134 O7 1.46(2) . ?
C135 C136 1.39 . ?
C135 C140 1.48(6) . ?
C136 C137 1.526(18) . ?
C137 O6 1.408(17) . ?
C137 C138 1.426(19) . ?
C137 Ru3 2.56(2) . ?
C138 C139 1.41(2) . ?
C138 H138 0.93 . ?
C139 C140 1.50(8) . ?
C139 H139 0.93 . ?
C140 O8 1.52(5) . ?
C141 C142 1.39 . ?
C141 C146 1.39 . ?
C141 Ru3 2.14(2) . ?
C142 C143 1.39 . ?
C142 Ru3 2.173(18) . ?
C143 C144 1.39 . ?
C143 Ru3 2.188(17) . ?
C144 C145 1.39 . ?
C144 Ru3 2.17(2) . ?
C145 C146 1.39 . ?
C145 Ru3 2.138(18) . ?
C146 Ru3 2.122(17) . ?
C151 C152 1.13(6) . ?
C151 C156 1.45(7) . ?
C151 Ru4 2.21(5) . ?
C152 C153 1.56(5) . ?
C152 Ru4 2.30(4) . ?
C153 C154 1.48(5) . ?
C153 Ru4 2.27(3) . ?
C154 C155 1.51(5) . ?
C154 Ru4 2.222(18) . ?
C155 C156 1.52(5) . ?
C155 Ru4 2.09(3) . ?
C156 Ru4 2.18(3) . ?
C161 O9 1.30(3) . ?
C161 C162 1.38(3) . ?
C161 C166 1.48(3) . ?
C162 C163 1.33(3) . ?
C162 H162 0.93 . ?
C163 C164 1.33(4) . ?
C163 H163 0.93 . ?
C164 O11 1.28(2) . ?
C164 C165 1.45(4) . ?
C165 C170 1.40(4) . ?
C165 C166 1.50(3) . ?
C166 C167 1.32(3) . ?
C167 O10 1.31(3) . ?
C167 C168 1.42(3) . ?
C168 C169 1.32(4) . ?
C168 H168 0.93 . ?
C169 C170 1.47(4) . ?
C169 H169 0.93 . ?
C170 O12 1.35(3) . ?
C171 C172 1.39 . ?
C171 C176 1.39 . ?
C171 C177 1.39(3) . ?
C171 Ru5 2.159(10) . ?
C172 C173 1.39 . ?
C172 Ru5 2.119(9) . ?
C172 H172 0.93 . ?
C173 C174 1.39 . ?
C173 Ru5 2.124(10) . ?
C173 H173 0.93 . ?
C174 C175 1.39 . ?
C174 C178 1.552(18) . ?
C174 Ru5 2.169(9) . ?
C175 C176 1.39 . ?
C175 Ru5 2.208(8) . ?
C175 H175 0.93 . ?
C176 Ru5 2.203(10) . ?
C176 H176 0.93 . ?
C177 H17A 0.96 . ?
C177 H17B 0.96 . ?
C177 H17C 0.96 . ?
C178 C180 1.42(2) . ?
C178 C179 1.60(2) . ?
C178 H178 0.98 . ?
C179 H17D 0.96 . ?
C179 H17E 0.96 . ?
C179 H17F 0.96 . ?
C180 H18A 0.96 . ?
C180 H18B 0.96 . ?
C180 H18C 0.96 . ?
C181 C182 1.43(5) . ?
C181 C186 1.71(5) . ?
C181 Ru6 2.43(4) . ?
C182 C183 1.50(5) . ?
C182 Ru6 2.21(2) . ?
C183 C184 1.69(4) . ?
C183 Ru6 2.05(2) . ?
C184 C185 1.28(4) . ?
C184 Ru6 2.07(2) . ?
C185 C186 1.48(5) . ?
C185 Ru6 2.306(18) . ?
C186 Ru6 2.16(3) . ?
C191 O13 1.32(4) . ?
C191 C196 1.38(4) . ?
C191 C192 1.45(5) . ?
C192 C193 1.35(5) . ?
C192 H192 0.93 . ?
C193 C194 1.49(5) . ?
C193 H193 0.93 . ?
C194 C195 1.41(2) . ?
C194 O15 1.66(6) . ?
C195 C196 1.39 . ?
C195 C200 1.39 . ?
C196 C197 1.39 . ?
C197 O14 1.25(5) . ?
C197 C198 1.39 . ?
C198 C199 1.39 . ?
C198 H198 0.93 . ?
C199 C200 1.39 . ?
C199 H199 0.93 . ?
C200 O16 1.31(3) . ?
C201 C202 1.39 . ?
C201 C206 1.39 . ?
C201 Ru7 2.03(3) . ?
C202 C203 1.39 . ?
C202 Ru7 2.22(3) . ?
C203 C204 1.39 . ?
C203 Ru7 2.35(2) . ?
C204 C205 1.39 . ?
C204 Ru7 2.31(2) . ?
C205 C206 1.39 . ?
C205 Ru7 2.13(2) . ?
C206 Ru7 1.98(3) . ?
C211 C212 1.39 . ?
C211 C216 1.39 . ?
C211 Ru8 2.02(3) . ?
C212 C213 1.39 . ?
C212 Ru8 2.32(3) . ?
C213 C214 1.39 . ?
C213 Ru8 2.53(3) . ?
C214 C215 1.39 . ?
C214 Ru8 2.47(3) . ?
C215 C216 1.39 . ?
C215 Ru8 2.19(3) . ?
C216 Ru8 1.95(3) . ?
N1 Ru1 2.148(19) . ?
N2 Ru4 2.12(3) 2_666 ?
N3 Ru3 2.06(2) . ?
N4 Ru2 2.078(18) 2_666 ?
N5 Ru5 2.076(13) . ?
N6 Ru6 2.07(2) 2_676 ?
N7 Ru7 2.08(3) . ?
N8 Ru8 2.19(3) 2_676 ?
O1 Ru1 1.981(12) . ?
O2 Ru1 1.976(13) . ?
O3 Ru2 2.014(12) . ?
O4 Ru2 2.001(12) . ?
O5 Ru3 2.01(2) . ?
O6 Ru3 1.700(15) . ?
O7 Ru4 2.03(3) . ?
O8 Ru4 2.11(2) . ?
O9 Ru5 2.001(11) . ?
O10 Ru5 2.046(11) . ?
O11 Ru6 2.063(14) . ?
O12 Ru6 2.036(16) . ?
O13 Ru7 2.02(2) . ?
O14 Ru7 2.05(3) . ?
O15 Ru8 1.75(3) . ?
O16 Ru8 2.14(3) . ?

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 127.5(14) . . ?
C2 C1 S1 118.5(11) . . ?
S2 C1 S1 113.4(10) . . ?
C1 C2 S3 125.8(12) . . ?
C1 C2 S4 118.5(11) . . ?
S3 C2 S4 115.1(8) . . ?
C4 C3 C5 125.2(16) . . ?
C4 C3 S1 117.8(17) . . ?
C5 C3 S1 116.9(14) . . ?
C3 C4 C16 127.5(16) . . ?
C3 C4 S2 115.4(13) . . ?
C16 C4 S2 117.1(13) . . ?
C10 C5 C6 120.3(15) . . ?
C10 C5 C3 119.5(16) . . ?
C6 C5 C3 119.3(16) . . ?
C7 C6 C5 118.8(16) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 123.4(18) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C11 C8 C7 124.6(19) . . ?
C11 C8 C9 118.6(19) . . ?
C7 C8 C9 115.5(16) . . ?
C10 C9 C8 120.3(15) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C5 C10 C9 120.6(16) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C8 C11 C12 130(2) . . ?
C8 C11 C15 118(2) . . ?
C12 C11 C15 113(2) . . ?
C13 C12 C11 118(2) . . ?
C13 C12 H12 121 . . ?
C11 C12 H12 121 . . ?
C12 C13 N1 129(2) . . ?
C12 C13 H13 115.3 . . ?
N1 C13 H13 115.3 . . ?
N1 C14 C15 118.6(19) . . ?
N1 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C11 124(2) . . ?
C14 C15 H15 118.2 . . ?
C11 C15 H15 118.2 . . ?
C17 C16 C21 116.9(16) . . ?
C17 C16 C4 121.2(16) . . ?
C21 C16 C4 121.8(15) . . ?
C16 C17 C18 126.2(17) . . ?
C16 C17 H17 116.9 . . ?
C18 C17 H17 116.9 . . ?
C17 C18 C19 114.8(16) . . ?
C17 C18 H18 122.6 . . ?
C19 C18 H18 122.6 . . ?
C20 C19 C18 120.2(15) . . ?
C20 C19 C22 121(2) . . ?
C18 C19 C22 118.3(18) . . ?
C19 C20 C21 123.5(16) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C16 C21 C20 118.1(15) . . ?
C16 C21 H21 121 . . ?
C20 C21 H21 121 . . ?
C19 C22 C23 123(2) . . ?
C19 C22 C26 122(2) . . ?
C23 C22 C26 114.7(19) . . ?
C24 C23 C22 114(2) . . ?
C24 C23 H23 122.9 . . ?
C22 C23 H23 122.9 . . ?
C23 C24 N2 126(2) . . ?
C23 C24 H24 117.2 . . ?
N2 C24 H24 117.2 . . ?
N2 C25 C26 123(3) . . ?
N2 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C22 125(2) . . ?
C25 C26 H26 117.4 . . ?
C22 C26 H26 117.4 . . ?
C28 C27 C29 126.5(18) . . ?
C28 C27 S3 117.1(14) . . ?
C29 C27 S3 115.8(14) . . ?
C27 C28 C40 127.9(18) . . ?
C27 C28 S4 116.4(17) . . ?
C40 C28 S4 115.4(16) . . ?
C30 C29 C34 119.2(18) . . ?
C30 C29 C27 122.4(16) . . ?
C34 C29 C27 118.3(19) . . ?
C29 C30 C31 120.5(17) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.9(19) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 117.4(18) . . ?
C33 C32 C35 115.1(16) . . ?
C31 C32 C35 126(2) . . ?
C34 C33 C32 121(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C29 120(2) . . ?
C33 C34 H34 120 . . ?
C29 C34 H34 120 . . ?
C36 C35 C32 119(2) . . ?
C36 C35 C39 114(2) . . ?
C32 C35 C39 127(2) . . ?
C35 C36 C37 132(3) . . ?
C35 C36 H36 114.1 . . ?
C37 C36 H36 114.1 . . ?
N3 C37 C36 111(3) . . ?
N3 C37 H37 124.5 . . ?
C36 C37 H37 124.5 . . ?
N3 C38 C39 130(2) . . ?
N3 C38 H38 115.2 . . ?
C39 C38 H38 115.2 . . ?
C35 C39 C38 115(2) . . ?
C35 C39 H39 122.6 . . ?
C38 C39 H39 122.6 . . ?
C41 C40 C45 115.8(19) . . ?
C41 C40 C28 123(2) . . ?
C45 C40 C28 121.1(18) . . ?
C40 C41 C42 129(2) . . ?
C40 C41 H41 115.7 . . ?
C42 C41 H41 115.7 . . ?
C41 C42 C43 115.6(18) . . ?
C41 C42 H42 122.2 . . ?
C43 C42 H42 122.2 . . ?
C44 C43 C46 119(2) . . ?
C44 C43 C42 116.7(19) . . ?
C46 C43 C42 124.3(19) . . ?
C43 C44 C45 121(2) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 122.6(18) . . ?
C40 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C47 C46 C43 121(2) . . ?
C47 C46 C50 117(2) . . ?
C43 C46 C50 120(2) . . ?
C48 C47 C46 119(2) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 N4 127.3(18) . . ?
C47 C48 H48 116.4 . . ?
N4 C48 H48 116.4 . . ?
N4 C49 C50 111(3) . . ?
N4 C49 H49 124.5 . . ?
C50 C49 H49 124.5 . . ?
C46 C50 C49 119(2) . . ?
C46 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C52 C51 S5 123.6(17) . . ?
C52 C51 S6 122.3(14) . . ?
S5 C51 S6 114.0(10) . . ?
C51 C52 S7 120.7(14) . . ?
C51 C52 S8 122.2(16) . . ?
S7 C52 S8 116.7(10) . . ?
C54 C53 C55 125.4(19) . . ?
C54 C53 S5 112.6(12) . . ?
C55 C53 S5 121.4(16) . . ?
C53 C54 C66 129.2(15) . . ?
C53 C54 S6 117.2(14) . . ?
C66 C54 S6 112.5(12) . . ?
C60 C55 C56 117.3(16) . . ?
C60 C55 C53 125(2) . . ?
C56 C55 C53 117.6(18) . . ?
C57 C56 C55 119.3(19) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C58 C57 C56 121(2) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 124.1(15) . . ?
C57 C58 C61 121.8(16) . . ?
C59 C58 C61 113.1(14) . . ?
C60 C59 C58 114.2(17) . . ?
C60 C59 H59 122.9 . . ?
C58 C59 H59 122.9 . . ?
C55 C60 C59 124(2) . . ?
C55 C60 H60 118.1 . . ?
C59 C60 H60 118.1 . . ?
C65 C61 C62 117.5(14) . . ?
C65 C61 C58 123.5(16) . . ?
C62 C61 C58 119.0(13) . . ?
C63 C62 C61 118.7(17) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 N5 124(2) . . ?
C62 C63 H63 117.8 . . ?
N5 C63 H63 117.8 . . ?
N5 C64 C65 119.8(16) . . ?
N5 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C61 C65 C64 124(2) . . ?
C61 C65 H65 117.8 . . ?
C64 C65 H65 117.8 . . ?
C71 C66 C67 124(2) . . ?
C71 C66 C54 119(2) . . ?
C67 C66 C54 117(2) . . ?
C68 C67 C66 120(3) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C69 C68 C67 125(3) . . ?
C69 C68 H68 117.5 . . ?
C67 C68 H68 117.5 . . ?
C68 C69 C70 117(3) . . ?
C68 C69 C72 127(4) . . ?
C70 C69 C72 115(4) . . ?
C69 C70 C71 114(3) . . ?
C69 C70 H70 123.2 . . ?
C71 C70 H70 123.2 . . ?
C66 C71 C70 120(2) . . ?
C66 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C76 C72 C73 115(3) . . ?
C76 C72 C69 121(3) . . ?
C73 C72 C69 123(3) . . ?
C74 C73 C72 127(3) . . ?
C74 C73 H73 116.3 . . ?
C72 C73 H73 116.3 . . ?
C73 C74 N7 124(2) . . ?
C73 C74 H74 117.9 . . ?
N7 C74 H74 117.9 . . ?
N7 C75 C76 119(3) . . ?
N7 C75 H75 120.5 . . ?
C76 C75 H75 120.5 . . ?
C72 C76 C75 119(3) . . ?
C72 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
C78 C77 C79 127.5(16) . . ?
C78 C77 S7 116(2) . . ?
C79 C77 S7 116.2(16) . . ?
C77 C78 C90 128(2) . . ?
C77 C78 S8 115.4(15) . . ?
C90 C78 S8 116.6(18) . . ?
C80 C79 C84 122(2) . . ?
C80 C79 C77 114.5(17) . . ?
C84 C79 C77 124(2) . . ?
C79 C80 C81 120.7(19) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
C82 C81 C80 117(2) . . ?
C82 C81 H81 121.5 . . ?
C80 C81 H81 121.5 . . ?
C81 C82 C85 118(2) . . ?
C81 C82 C83 121(3) . . ?
C85 C82 C83 121(2) . . ?
C84 C83 C82 120(2) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C79 C84 C83 119(2) . . ?
C79 C84 H84 120.6 . . ?
C83 C84 H84 120.6 . . ?
C82 C85 C89 122(3) . . ?
C82 C85 C86 122(2) . . ?
C89 C85 C86 113(3) . . ?
C87 C86 C85 126(3) . . ?
C87 C86 H86 117 . . ?
C85 C86 H86 117 . . ?
N8 C87 C86 113(4) . . ?
N8 C87 H87 123.3 . . ?
C86 C87 H87 123.3 . . ?
C89 C88 N8 120(2) . . ?
C89 C88 H88 120.1 . . ?
N8 C88 H88 120.1 . . ?
C88 C89 C85 120(3) . . ?
C88 C89 H89 119.9 . . ?
C85 C89 H89 119.9 . . ?
C91 C90 C95 123.3(17) . . ?
C91 C90 C78 125.3(19) . . ?
C95 C90 C78 111.1(19) . . ?
C92 C91 C90 122(3) . . ?
C92 C91 H91 119 . . ?
C90 C91 H91 119 . . ?
C91 C92 C93 120(3) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C94 C93 C96 126(2) . . ?
C94 C93 C92 113.7(17) . . ?
C96 C93 C92 120(2) . . ?
C93 C94 C95 132(2) . . ?
C93 C94 H94 114.1 . . ?
C95 C94 H94 114.1 . . ?
C94 C95 C90 109(2) . . ?
C94 C95 H95 125.7 . . ?
C90 C95 H95 125.7 . . ?
C97 C96 C100 112(2) . . ?
C97 C96 C93 128(3) . . ?
C100 C96 C93 116(3) . . ?
C96 C97 C98 131(4) . . ?
C96 C97 H97 114.7 . . ?
C98 C97 H97 114.7 . . ?
N6 C98 C97 115(3) . . ?
N6 C98 H98 122.6 . . ?
C97 C98 H98 122.6 . . ?
N6 C99 C100 121(3) . . ?
N6 C99 H99 119.5 . . ?
C100 C99 H99 119.5 . . ?
C96 C100 C99 120(3) . . ?
C96 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
O1 C101 C106 127(2) . . ?
O1 C101 C102 112.5(18) . . ?
C106 C101 C102 120(2) . . ?
C103 C102 C101 117(2) . . ?
C103 C102 H102 121.7 . . ?
C101 C102 H102 121.7 . . ?
C102 C103 C104 124(2) . . ?
C102 C103 H103 117.8 . . ?
C104 C103 H103 117.8 . . ?
O3 C104 C105 129(2) . . ?
O3 C104 C103 110.9(19) . . ?
C105 C104 C103 119(2) . . ?
C110 C105 C104 122(2) . . ?
C110 C105 C106 122(2) . . ?
C104 C105 C106 116.4(19) . . ?
C101 C106 C107 120(2) . . ?
C101 C106 C105 123(2) . . ?
C107 C106 C105 116(2) . . ?
O2 C107 C106 124.9(19) . . ?
O2 C107 C108 117.4(19) . . ?
C106 C107 C108 118(2) . . ?
C109 C108 C107 121(2) . . ?
C109 C108 H108 119.6 . . ?
C107 C108 H108 119.6 . . ?
C108 C109 C110 120(2) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 H109 119.9 . . ?
C105 C110 O4 126.3(19) . . ?
C105 C110 C109 122(2) . . ?
O4 C110 C109 111.4(17) . . ?
C116 C111 C112 112.8(19) . . ?
C116 C111 C117 129(2) . . ?
C112 C111 C117 117(2) . . ?
C116 C111 Ru1 69.2(13) . . ?
C112 C111 Ru1 65.2(11) . . ?
C117 C111 Ru1 125.3(16) . . ?
C113 C112 C111 126(2) . . ?
C113 C112 Ru1 74.3(16) . . ?
C111 C112 Ru1 75.3(12) . . ?
C113 C112 H112 117 . . ?
C111 C112 H112 117 . . ?
Ru1 C112 H112 125.2 . . ?
C112 C113 C114 114(3) . . ?
C112 C113 Ru1 66.9(14) . . ?
C114 C113 Ru1 71.1(14) . . ?
C112 C113 H113 122.9 . . ?
C114 C113 H113 122.9 . . ?
Ru1 C113 H113 131.2 . . ?
C115 C114 C118 123(3) . . ?
C115 C114 C113 116(3) . . ?
C118 C114 C113 120(3) . . ?
C115 C114 Ru1 69.0(13) . . ?
C118 C114 Ru1 123(2) . . ?
C113 C114 Ru1 68.1(15) . . ?
C114 C115 C116 125(3) . . ?
C114 C115 Ru1 75.4(18) . . ?
C116 C115 Ru1 71.2(13) . . ?
C114 C115 H115 117.6 . . ?
C116 C115 H115 117.6 . . ?
Ru1 C115 H115 128.3 . . ?
C111 C116 C115 126(3) . . ?
C111 C116 Ru1 75.9(15) . . ?
C115 C116 Ru1 71.4(16) . . ?
C111 C116 H116 116.9 . . ?
C115 C116 H116 116.9 . . ?
Ru1 C116 H116 128.4 . . ?
C111 C117 H11A 109.5 . . ?
C111 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C111 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C119 C118 C114 113(3) . . ?
C119 C118 C120 106(3) . . ?
C114 C118 C120 107(3) . . ?
C119 C118 H118 110.3 . . ?
C114 C118 H118 110.3 . . ?
C120 C118 H118 110.3 . . ?
C118 C119 H11D 109.5 . . ?
C118 C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
C118 C119 H11F 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 C126 120 . . ?
C122 C121 Ru2 69.7(6) . . ?
C126 C121 Ru2 71.8(5) . . ?
C123 C122 C121 120 . . ?
C123 C122 Ru2 70.1(6) . . ?
C121 C122 Ru2 72.2(6) . . ?
C122 C123 C124 120 . . ?
C122 C123 Ru2 71.4(6) . . ?
C124 C123 Ru2 71.3(5) . . ?
C125 C124 C123 120 . . ?
C125 C124 Ru2 72.2(6) . . ?
C123 C124 Ru2 70.1(5) . . ?
C124 C125 C126 120 . . ?
C124 C125 Ru2 69.7(6) . . ?
C126 C125 Ru2 71.9(6) . . ?
C125 C126 C121 120 . . ?
C125 C126 Ru2 70.5(6) . . ?
C121 C126 Ru2 70.6(5) . . ?
O5 C131 C132 100(2) . . ?
O5 C131 C136 140(2) . . ?
C132 C131 C136 120 . . ?
C133 C132 C131 120 . . ?
C133 C132 H132 120 . . ?
C131 C132 H132 120 . . ?
C132 C133 C134 120 . . ?
C132 C133 H133 120 . . ?
C134 C133 H133 120 . . ?
C133 C134 C135 120 . . ?
C133 C134 O7 110(2) . . ?
C135 C134 O7 130(2) . . ?
C136 C135 C134 120 . . ?
C136 C135 C140 108(3) . . ?
C134 C135 C140 131(3) . . ?
C135 C136 C131 120 . . ?
C135 C136 C137 141.8(18) . . ?
C131 C136 C137 98.1(18) . . ?
O6 C137 C138 106(3) . . ?
O6 C137 C136 147(2) . . ?
C138 C137 C136 105.6(17) . . ?
O6 C137 Ru3 38.4(10) . . ?
C138 C137 Ru3 144(2) . . ?
C136 C137 Ru3 110.5(16) . . ?
C139 C138 C137 119(3) . . ?
C139 C138 H138 120.7 . . ?
C137 C138 H138 120.7 . . ?
C138 C139 C140 132(4) . . ?
C138 C139 H139 114.2 . . ?
C140 C139 H139 114.2 . . ?
C135 C140 C139 114(3) . . ?
C135 C140 O8 104(5) . . ?
C139 C140 O8 142(5) . . ?
C142 C141 C146 120 . . ?
C142 C141 Ru3 72.5(6) . . ?
C146 C141 Ru3 70.3(6) . . ?
C143 C142 C141 120 . . ?
C143 C142 Ru3 72.0(7) . . ?
C141 C142 Ru3 69.9(6) . . ?
C144 C143 C142 120 . . ?
C144 C143 Ru3 70.7(7) . . ?
C142 C143 Ru3 70.8(7) . . ?
C143 C144 C145 120 . . ?
C143 C144 Ru3 72.1(6) . . ?
C145 C144 Ru3 69.9(6) . . ?
C144 C145 C146 120 . . ?
C144 C145 Ru3 72.5(6) . . ?
C146 C145 Ru3 70.4(7) . . ?
C145 C146 C141 120 . . ?
C145 C146 Ru3 71.6(8) . . ?
C141 C146 Ru3 71.7(7) . . ?
C152 C151 C156 129(6) . . ?
C152 C151 Ru4 80(3) . . ?
C156 C151 Ru4 69(3) . . ?
C151 C152 C153 123(6) . . ?
C151 C152 Ru4 71(4) . . ?
C153 C152 Ru4 69.1(18) . . ?
C154 C153 C152 118(5) . . ?
C154 C153 Ru4 69.1(18) . . ?
C152 C153 Ru4 71(2) . . ?
C153 C154 C155 114(3) . . ?
C153 C154 Ru4 72.5(13) . . ?
C155 C154 Ru4 64.9(12) . . ?
C154 C155 C156 122(5) . . ?
C154 C155 Ru4 74.4(17) . . ?
C156 C155 Ru4 72.2(17) . . ?
C151 C156 C155 113(4) . . ?
C151 C156 Ru4 72(2) . . ?
C155 C156 Ru4 66.1(15) . . ?
O9 C161 C162 117(2) . . ?
O9 C161 C166 123.8(16) . . ?
C162 C161 C166 119(2) . . ?
C163 C162 C161 127(3) . . ?
C163 C162 H162 116.5 . . ?
C161 C162 H162 116.5 . . ?
C162 C163 C164 117(3) . . ?
C162 C163 H163 121.7 . . ?
C164 C163 H163 121.7 . . ?
O11 C164 C163 124(3) . . ?
O11 C164 C165 111(3) . . ?
C163 C164 C165 124(2) . . ?
C170 C165 C164 131(3) . . ?
C170 C165 C166 111(2) . . ?
C164 C165 C166 118(2) . . ?
C167 C166 C161 124.2(19) . . ?
C167 C166 C165 123(2) . . ?
C161 C166 C165 113(2) . . ?
O10 C167 C166 125(2) . . ?
O10 C167 C168 107(2) . . ?
C166 C167 C168 128(2) . . ?
C169 C168 C167 110(3) . . ?
C169 C168 H168 125 . . ?
C167 C168 H168 125 . . ?
C168 C169 C170 128(3) . . ?
C168 C169 H169 115.9 . . ?
C170 C169 H169 115.9 . . ?
O12 C170 C165 125(3) . . ?
O12 C170 C169 115(4) . . ?
C165 C170 C169 120(3) . . ?
C172 C171 C176 120 . . ?
C172 C171 C177 123.1(14) . . ?
C176 C171 C177 116.4(14) . . ?
C172 C171 Ru5 69.5(3) . . ?
C176 C171 Ru5 73.1(3) . . ?
C177 C171 Ru5 122.6(10) . . ?
C171 C172 C173 120 . . ?
C171 C172 Ru5 72.6(4) . . ?
C173 C172 Ru5 71.1(3) . . ?
C171 C172 H172 120 . . ?
C173 C172 H172 120 . . ?
Ru5 C172 H172 128.6 . . ?
C174 C173 C172 120 . . ?
C174 C173 Ru5 72.9(3) . . ?
C172 C173 Ru5 70.7(3) . . ?
C174 C173 H173 120 . . ?
C172 C173 H173 120 . . ?
Ru5 C173 H173 128.7 . . ?
C173 C174 C175 120 . . ?
C173 C174 C178 119.0(10) . . ?
C175 C174 C178 120.9(10) . . ?
C173 C174 Ru5 69.4(3) . . ?
C175 C174 Ru5 73.0(3) . . ?
C178 C174 Ru5 127.7(8) . . ?
C174 C175 C176 120 . . ?
C174 C175 Ru5 70.0(4) . . ?
C176 C175 Ru5 71.4(3) . . ?
C174 C175 H175 120 . . ?
C176 C175 H175 120 . . ?
Ru5 C175 H175 131.4 . . ?
C175 C176 C171 120 . . ?
C175 C176 Ru5 71.8(3) . . ?
C171 C176 Ru5 69.7(3) . . ?
C175 C176 H176 120 . . ?
C171 C176 H176 120 . . ?
Ru5 C176 H176 131.2 . . ?
C171 C177 H17A 109.5 . . ?
C171 C177 H17B 109.5 . . ?
H17A C177 H17B 109.5 . . ?
C171 C177 H17C 109.5 . . ?
H17A C177 H17C 109.5 . . ?
H17B C177 H17C 109.5 . . ?
C180 C178 C174 114.9(16) . . ?
C180 C178 C179 111.4(13) . . ?
C174 C178 C179 109.7(13) . . ?
C180 C178 H178 106.8 . . ?
C174 C178 H178 106.8 . . ?
C179 C178 H178 106.8 . . ?
C178 C179 H17D 109.5 . . ?
C178 C179 H17E 109.5 . . ?
H17D C179 H17E 109.5 . . ?
C178 C179 H17F 109.5 . . ?
H17D C179 H17F 109.5 . . ?
H17E C179 H17F 109.5 . . ?
C178 C180 H18A 109.5 . . ?
C178 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C178 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C182 C181 C186 91(4) . . ?
C182 C181 Ru6 64(2) . . ?
C186 C181 Ru6 59.8(18) . . ?
C181 C182 C183 138(3) . . ?
C181 C182 Ru6 81.0(19) . . ?
C183 C182 Ru6 64.0(12) . . ?
C182 C183 C184 113(2) . . ?
C182 C183 Ru6 75.1(18) . . ?
C184 C183 Ru6 66.3(10) . . ?
C185 C184 C183 118(3) . . ?
C185 C184 Ru6 84(2) . . ?
C183 C184 Ru6 65.3(13) . . ?
C184 C185 C186 115(3) . . ?
C184 C185 Ru6 62.9(12) . . ?
C186 C185 Ru6 65.3(13) . . ?
C185 C186 C181 139(3) . . ?
C185 C186 Ru6 76.2(19) . . ?
C181 C186 Ru6 76.9(14) . . ?
O13 C191 C196 122(4) . . ?
O13 C191 C192 120(4) . . ?
C196 C191 C192 117(4) . . ?
C193 C192 C191 113(4) . . ?
C193 C192 H192 123.3 . . ?
C191 C192 H192 123.3 . . ?
C192 C193 C194 132(5) . . ?
C192 C193 H193 114 . . ?
C194 C193 H193 114 . . ?
C195 C194 C193 106(3) . . ?
C195 C194 O15 132(2) . . ?
C193 C194 O15 113(3) . . ?
C196 C195 C200 120 . . ?
C196 C195 C194 123(3) . . ?
C200 C195 C194 116(3) . . ?
C191 C196 C197 115(3) . . ?
C191 C196 C195 125(3) . . ?
C197 C196 C195 120 . . ?
O14 C197 C196 142(3) . . ?
O14 C197 C198 98(3) . . ?
C196 C197 C198 120 . . ?
C197 C198 C199 120 . . ?
C197 C198 H198 120 . . ?
C199 C198 H198 120 . . ?
C200 C199 C198 120 . . ?
C200 C199 H199 120 . . ?
C198 C199 H199 120 . . ?
O16 C200 C199 114(3) . . ?
O16 C200 C195 125(3) . . ?
C199 C200 C195 120 . . ?
C202 C201 C206 120 . . ?
C202 C201 Ru7 78.5(9) . . ?
C206 C201 Ru7 67.7(9) . . ?
C201 C202 C203 120 . . ?
C201 C202 Ru7 63.7(9) . . ?
C203 C202 Ru7 77.5(9) . . ?
C204 C203 C202 120 . . ?
C204 C203 Ru7 70.9(8) . . ?
C202 C203 Ru7 67.3(9) . . ?
C203 C204 C205 120 . . ?
C203 C204 Ru7 74.4(8) . . ?
C205 C204 Ru7 64.7(8) . . ?
C206 C205 C204 120 . . ?
C206 C205 Ru7 64.7(10) . . ?
C204 C205 Ru7 79.0(9) . . ?
C205 C206 C201 120 . . ?
C205 C206 Ru7 76.0(10) . . ?
C201 C206 Ru7 71.8(10) . . ?
C212 C211 C216 120 . . ?
C212 C211 Ru8 83.5(12) . . ?
C216 C211 Ru8 66.7(13) . . ?
C213 C212 C211 120 . . ?
C213 C212 Ru8 81.8(9) . . ?
C211 C212 Ru8 59.9(10) . . ?
C212 C213 C214 120 . . ?
C212 C213 Ru8 65.2(9) . . ?
C214 C213 Ru8 71.6(10) . . ?
C213 C214 C215 120 . . ?
C213 C214 Ru8 76.1(10) . . ?
C215 C214 Ru8 62.0(10) . . ?
C216 C215 C214 120 . . ?
C216 C215 Ru8 61.1(10) . . ?
C214 C215 Ru8 84.0(11) . . ?
C215 C216 C211 120 . . ?
C215 C216 Ru8 80.2(11) . . ?
C211 C216 Ru8 72.3(13) . . ?
C14 N1 C13 117.5(18) . . ?
C14 N1 Ru1 118.8(15) . . ?
C13 N1 Ru1 123.6(16) . . ?
C25 N2 C24 118(3) . . ?
C25 N2 Ru4 124(2) . 2_666 ?
C24 N2 Ru4 118(2) . 2_666 ?
C38 N3 C37 118(2) . . ?
C38 N3 Ru3 121(2) . . ?
C37 N3 Ru3 121(2) . . ?
C49 N4 C48 122(2) . . ?
C49 N4 Ru2 116.6(19) . 2_666 ?
C48 N4 Ru2 121.1(13) . 2_666 ?
C64 N5 C63 114.4(13) . . ?
C64 N5 Ru5 123.8(10) . . ?
C63 N5 Ru5 121.5(12) . . ?
C98 N6 C99 118(3) . . ?
C98 N6 Ru6 121(3) . 2_676 ?
C99 N6 Ru6 120.8(19) . 2_676 ?
C74 N7 C75 115(3) . . ?
C74 N7 Ru7 128(2) . . ?
C75 N7 Ru7 117(3) . . ?
C87 N8 C88 126(3) . . ?
C87 N8 Ru8 111(3) . 2_676 ?
C88 N8 Ru8 122.8(17) . 2_676 ?
C101 O1 Ru1 130.2(13) . . ?
C107 O2 Ru1 131.9(14) . . ?
C104 O3 Ru2 124.9(13) . . ?
C110 O4 Ru2 128.4(12) . . ?
C131 O5 Ru3 123(2) . . ?
C137 O6 Ru3 110.7(17) . . ?
C134 O7 Ru4 126.2(17) . . ?
C140 O8 Ru4 145(3) . . ?
C161 O9 Ru5 129.1(13) . . ?
C167 O10 Ru5 128.6(13) . . ?
C164 O11 Ru6 141(2) . . ?
C170 O12 Ru6 127(2) . . ?
C191 O13 Ru7 135(2) . . ?
C197 O14 Ru7 119(2) . . ?
C194 O15 Ru8 115(3) . . ?
C200 O16 Ru8 126(2) . . ?
O2 Ru1 O1 85.6(5) . . ?
O2 Ru1 C112 88.6(9) . . ?
O1 Ru1 C112 137.7(10) . . ?
O2 Ru1 C116 136.4(8) . . ?
O1 Ru1 C116 137.0(8) . . ?
C112 Ru1 C116 66.2(10) . . ?
O2 Ru1 C115 168.0(7) . . ?
O1 Ru1 C115 103.1(9) . . ?
C112 Ru1 C115 79.3(9) . . ?
C116 Ru1 C115 37.4(10) . . ?
O2 Ru1 N1 85.3(7) . . ?
O1 Ru1 N1 83.7(7) . . ?
C112 Ru1 N1 137.5(10) . . ?
C116 Ru1 N1 90.4(7) . . ?
C115 Ru1 N1 103.7(9) . . ?
O2 Ru1 C113 101.8(10) . . ?
O1 Ru1 C113 102.0(9) . . ?
C112 Ru1 C113 38.7(9) . . ?
C116 Ru1 C113 80.8(10) . . ?
C115 Ru1 C113 68.6(11) . . ?
N1 Ru1 C113 171.1(9) . . ?
O2 Ru1 C111 104.2(8) . . ?
O1 Ru1 C111 168.9(7) . . ?
C112 Ru1 C111 39.5(9) . . ?
C116 Ru1 C111 34.9(8) . . ?
C115 Ru1 C111 66.5(9) . . ?
N1 Ru1 C111 102.0(7) . . ?
C113 Ru1 C111 71.2(9) . . ?
O2 Ru1 C114 138.9(10) . . ?
O1 Ru1 C114 87.3(11) . . ?
C112 Ru1 C114 70.2(10) . . ?
C116 Ru1 C114 66.8(12) . . ?
C115 Ru1 C114 35.6(11) . . ?
N1 Ru1 C114 134.1(10) . . ?
C113 Ru1 C114 40.8(10) . . ?
C111 Ru1 C114 81.9(11) . . ?
O4 Ru2 O3 88.3(5) . . ?
O4 Ru2 N4 82.4(7) . 2_666 ?
O3 Ru2 N4 80.2(7) . 2_666 ?
O4 Ru2 C123 92.8(6) . . ?
O3 Ru2 C123 121.4(9) . . ?
N4 Ru2 C123 157.8(9) 2_666 . ?
O4 Ru2 C124 120.9(8) . . ?
O3 Ru2 C124 93.8(7) . . ?
N4 Ru2 C124 156.0(9) 2_666 . ?
C123 Ru2 C124 38.5(3) . . ?
O4 Ru2 C122 91.0(6) . . ?
O3 Ru2 C122 159.8(9) . . ?
N4 Ru2 C122 119.6(9) 2_666 . ?
C123 Ru2 C122 38.5(2) . . ?
C124 Ru2 C122 69.4(3) . . ?
O4 Ru2 C125 159.0(8) . . ?
O3 Ru2 C125 92.2(6) . . ?
N4 Ru2 C125 118.5(8) 2_666 . ?
C123 Ru2 C125 69.1(3) . . ?
C124 Ru2 C125 38.1(2) . . ?
C122 Ru2 C125 81.4(3) . . ?
O4 Ru2 C121 116.4(8) . . ?
O3 Ru2 C121 153.8(9) . . ?
N4 Ru2 C121 93.6(7) 2_666 . ?
C123 Ru2 C121 69.1(3) . . ?
C124 Ru2 C121 81.4(3) . . ?
C122 Ru2 C121 38.0(3) . . ?
C125 Ru2 C121 68.2(4) . . ?
O4 Ru2 C126 153.6(8) . . ?
O3 Ru2 C126 116.8(8) . . ?
N4 Ru2 C126 93.3(7) 2_666 . ?
C123 Ru2 C126 81.4(3) . . ?
C124 Ru2 C126 68.5(3) . . ?
C122 Ru2 C126 68.5(4) . . ?
C125 Ru2 C126 37.6(3) . . ?
C121 Ru2 C126 37.6(3) . . ?
O6 Ru3 O5 98.6(10) . . ?
O6 Ru3 N3 77.5(9) . . ?
O5 Ru3 N3 81.3(8) . . ?
O6 Ru3 C146 133.3(11) . . ?
O5 Ru3 C146 124.6(11) . . ?
N3 Ru3 C146 91.2(8) . . ?
O6 Ru3 C141 160.6(8) . . ?
O5 Ru3 C141 97.7(10) . . ?
N3 Ru3 C141 115.5(11) . . ?
C146 Ru3 C141 38.1(3) . . ?
O6 Ru3 C145 97.1(10) . . ?
O5 Ru3 C145 162.5(12) . . ?
N3 Ru3 C145 94.7(9) . . ?
C146 Ru3 C145 38.1(3) . . ?
C141 Ru3 C145 68.5(4) . . ?
O6 Ru3 C142 129.8(11) . . ?
O5 Ru3 C142 95.3(9) . . ?
N3 Ru3 C142 152.5(13) . . ?
C146 Ru3 C142 68.2(5) . . ?
C141 Ru3 C142 37.6(3) . . ?
C145 Ru3 C142 80.3(4) . . ?
O6 Ru3 C144 80.4(8) . . ?
O5 Ru3 C144 154.2(10) . . ?
N3 Ru3 C144 123.0(12) . . ?
C146 Ru3 C144 68.2(4) . . ?
C141 Ru3 C144 80.3(4) . . ?
C145 Ru3 C144 37.6(3) . . ?
C142 Ru3 C144 67.3(4) . . ?
O6 Ru3 C143 95.3(10) . . ?
O5 Ru3 C143 118.2(10) . . ?
N3 Ru3 C143 160.2(12) . . ?
C146 Ru3 C143 80.3(4) . . ?
C141 Ru3 C143 67.6(4) . . ?
C145 Ru3 C143 67.6(4) . . ?
C142 Ru3 C143 37.2(3) . . ?
C144 Ru3 C143 37.2(3) . . ?
O6 Ru3 C137 30.9(8) . . ?
O5 Ru3 C137 68.1(9) . . ?
N3 Ru3 C137 78.3(9) . . ?
C146 Ru3 C137 162.5(10) . . ?
C141 Ru3 C137 159.3(10) . . ?
C145 Ru3 C137 128.1(10) . . ?
C142 Ru3 C137 125.9(10) . . ?
C144 Ru3 C137 105.8(8) . . ?
C143 Ru3 C137 105.0(9) . . ?
O7 Ru4 C155 155.0(11) . . ?
O7 Ru4 O8 83.2(8) . . ?
C155 Ru4 O8 96.3(18) . . ?
O7 Ru4 N2 81.6(8) . 2_666 ?
C155 Ru4 N2 123.4(13) . 2_666 ?
O8 Ru4 N2 86.3(9) . 2_666 ?
O7 Ru4 C156 152.3(11) . . ?
C155 Ru4 C156 41.6(13) . . ?
O8 Ru4 C156 123.1(12) . . ?
N2 Ru4 C156 91.1(11) 2_666 . ?
O7 Ru4 C151 114(2) . . ?
C155 Ru4 C151 70(2) . . ?
O8 Ru4 C151 161.7(18) . . ?
N2 Ru4 C151 90.5(13) 2_666 . ?
C156 Ru4 C151 38.8(18) . . ?
O7 Ru4 C154 114.3(8) . . ?
C155 Ru4 C154 40.8(12) . . ?
O8 Ru4 C154 96.8(10) . . ?
N2 Ru4 C154 164.0(10) 2_666 . ?
C156 Ru4 C154 74.1(11) . . ?
C151 Ru4 C154 81.6(15) . . ?
O7 Ru4 C153 89.7(17) . . ?
C155 Ru4 C153 69.9(19) . . ?
O8 Ru4 C153 124.4(9) . . ?
N2 Ru4 C153 146.9(12) 2_666 . ?
C156 Ru4 C153 82.1(17) . . ?
C151 Ru4 C153 64.1(12) . . ?
C154 Ru4 C153 38.4(12) . . ?
O7 Ru4 C152 94.0(15) . . ?
C155 Ru4 C152 80(2) . . ?
O8 Ru4 C152 164.3(12) . . ?
N2 Ru4 C152 108.7(13) 2_666 . ?
C156 Ru4 C152 63.0(16) . . ?
C151 Ru4 C152 28.9(16) . . ?
C154 Ru4 C152 70.1(12) . . ?
C153 Ru4 C152 39.9(12) . . ?
O9 Ru5 O10 86.8(5) . . ?
O9 Ru5 N5 82.2(5) . . ?
O10 Ru5 N5 82.6(5) . . ?
O9 Ru5 C172 142.1(5) . . ?
O10 Ru5 C172 128.5(5) . . ?
N5 Ru5 C172 88.8(4) . . ?
O9 Ru5 C173 107.5(5) . . ?
O10 Ru5 C173 165.7(5) . . ?
N5 Ru5 C173 100.3(5) . . ?
C172 Ru5 C173 38.24(16) . . ?
O9 Ru5 C171 170.3(4) . . ?
O10 Ru5 C171 97.3(5) . . ?
N5 Ru5 C171 107.0(4) . . ?
C172 Ru5 C171 37.90(15) . . ?
C173 Ru5 C171 68.4(2) . . ?
O9 Ru5 C174 91.5(4) . . ?
O10 Ru5 C174 143.8(4) . . ?
N5 Ru5 C174 133.0(5) . . ?
C172 Ru5 C174 68.3(2) . . ?
C173 Ru5 C174 37.76(16) . . ?
C171 Ru5 C174 79.9(2) . . ?
O9 Ru5 C176 134.7(4) . . ?
O10 Ru5 C176 89.2(4) . . ?
N5 Ru5 C176 141.8(5) . . ?
C172 Ru5 C176 67.7(2) . . ?
C173 Ru5 C176 79.9(2) . . ?
C171 Ru5 C176 37.15(16) . . ?
C174 Ru5 C176 66.82(19) . . ?
O9 Ru5 C175 103.5(4) . . ?
O10 Ru5 C175 108.6(4) . . ?
N5 Ru5 C175 167.5(5) . . ?
C172 Ru5 C175 79.9(2) . . ?
C173 Ru5 C175 67.5(2) . . ?
C171 Ru5 C175 66.9(2) . . ?
C174 Ru5 C175 37.02(13) . . ?
C176 Ru5 C175 36.74(14) . . ?
O12 Ru6 C183 157.9(14) . . ?
O12 Ru6 O11 84.6(6) . . ?
C183 Ru6 O11 117.1(13) . . ?
O12 Ru6 C184 143.2(7) . . ?
C183 Ru6 C184 48.5(12) . . ?
O11 Ru6 C184 87.9(8) . . ?
O12 Ru6 N6 86.9(8) . 2_676 ?
C183 Ru6 N6 90.3(10) . 2_676 ?
O11 Ru6 N6 86.9(9) . 2_676 ?
C184 Ru6 N6 128.7(10) . 2_676 ?
O12 Ru6 C186 89.2(9) . . ?
C183 Ru6 C186 81.0(11) . . ?
O11 Ru6 C186 126.3(10) . . ?
C184 Ru6 C186 66.8(11) . . ?
N6 Ru6 C186 146.0(14) 2_676 . ?
O12 Ru6 C182 117.1(11) . . ?
C183 Ru6 C182 41.0(12) . . ?
O11 Ru6 C182 157.9(11) . . ?
C184 Ru6 C182 77.1(10) . . ?
N6 Ru6 C182 89.9(11) 2_676 . ?
C186 Ru6 C182 62.2(12) . . ?
O12 Ru6 C185 111.8(12) . . ?
C183 Ru6 C185 71.7(13) . . ?
O11 Ru6 C185 96.4(10) . . ?
C184 Ru6 C185 33.5(12) . . ?
N6 Ru6 C185 161.3(13) 2_676 . ?
C186 Ru6 C185 38.5(13) . . ?
C182 Ru6 C185 80.1(12) . . ?
O12 Ru6 C181 84.7(12) . . ?
C183 Ru6 C181 74.6(14) . . ?
O11 Ru6 C181 165.2(9) . . ?
C184 Ru6 C181 94.6(14) . . ?
N6 Ru6 C181 102.7(12) 2_676 . ?
C186 Ru6 C181 43.3(12) . . ?
C182 Ru6 C181 35.4(11) . . ?
C185 Ru6 C181 78.2(14) . . ?
C206 Ru7 O13 100.4(9) . . ?
C206 Ru7 C201 40.5(6) . . ?
O13 Ru7 C201 134.6(10) . . ?
C206 Ru7 O14 105.5(13) . . ?
O13 Ru7 O14 85.8(12) . . ?
C201 Ru7 O14 85.8(14) . . ?
C206 Ru7 N7 169.9(12) . . ?
O13 Ru7 N7 82.7(11) . . ?
C201 Ru7 N7 140.4(13) . . ?
O14 Ru7 N7 84.3(13) . . ?
C206 Ru7 C205 39.3(4) . . ?
O13 Ru7 C205 91.2(8) . . ?
C201 Ru7 C205 70.6(6) . . ?
O14 Ru7 C205 143.4(13) . . ?
N7 Ru7 C205 131.6(13) . . ?
C206 Ru7 C202 69.6(7) . . ?
O13 Ru7 C202 169.6(8) . . ?
C201 Ru7 C202 37.8(5) . . ?
O14 Ru7 C202 99.1(14) . . ?
N7 Ru7 C202 106.8(12) . . ?
C205 Ru7 C202 79.4(5) . . ?
C206 Ru7 C204 67.7(5) . . ?
O13 Ru7 C204 110.4(11) . . ?
C201 Ru7 C204 79.3(5) . . ?
O14 Ru7 C204 163.1(14) . . ?
N7 Ru7 C204 102.2(11) . . ?
C205 Ru7 C204 36.2(4) . . ?
C202 Ru7 C204 64.1(5) . . ?
C206 Ru7 C203 79.2(5) . . ?
O13 Ru7 C203 142.8(13) . . ?
C201 Ru7 C203 66.1(6) . . ?
O14 Ru7 C203 130.6(14) . . ?
N7 Ru7 C203 92.5(10) . . ?
C205 Ru7 C203 64.7(5) . . ?
C202 Ru7 C203 35.2(3) . . ?
C204 Ru7 C203 34.7(3) . . ?
O15 Ru8 C216 144(2) . . ?
O15 Ru8 C211 104.8(17) . . ?
C216 Ru8 C211 41.0(5) . . ?
O15 Ru8 O16 95.7(16) . . ?
C216 Ru8 O16 97.7(12) . . ?
C211 Ru8 O16 121.8(18) . . ?
O15 Ru8 N8 74.5(16) . 2_676 ?
C216 Ru8 N8 139(2) . 2_676 ?
C211 Ru8 N8 151.6(16) . 2_676 ?
O16 Ru8 N8 86.1(10) . 2_676 ?
O15 Ru8 C215 159(2) . . ?
C216 Ru8 C215 38.7(6) . . ?
C211 Ru8 C215 69.6(7) . . ?
O16 Ru8 C215 104.1(13) . . ?
N8 Ru8 C215 100.9(16) 2_676 . ?
O15 Ru8 C212 87.9(12) . . ?
C216 Ru8 C212 68.0(7) . . ?
C211 Ru8 C212 36.5(5) . . ?
O16 Ru8 C212 157.5(17) . . ?
N8 Ru8 C212 116.1(18) 2_676 . ?
C215 Ru8 C212 76.0(5) . . ?
O15 Ru8 C214 126(2) . . ?
C216 Ru8 C214 64.8(6) . . ?
C211 Ru8 C214 75.7(5) . . ?
O16 Ru8 C214 130.8(15) . . ?
N8 Ru8 C214 82.0(9) 2_676 . ?
C215 Ru8 C214 34.0(4) . . ?
C212 Ru8 C214 60.2(5) . . ?
O15 Ru8 C213 99(2) . . ?
C216 Ru8 C213 75.5(5) . . ?
C211 Ru8 C213 62.8(6) . . ?
O16 Ru8 C213 163.0(15) . . ?
N8 Ru8 C213 89.1(12) 2_676 . ?
C215 Ru8 C213 60.8(5) . . ?
C212 Ru8 C213 33.0(4) . . ?
C214 Ru8 C213 32.3(3) . . ?
C3 S1 C1 94.9(9) . . ?
C1 S2 C4 96.7(9) . . ?
C2 S3 C27 95.4(8) . . ?
C2 S4 C28 93.7(10) . . ?
C51 S5 C53 98.8(10) . . ?
C51 S6 C54 94.6(8) . . ?
C52 S7 C77 95.2(12) . . ?
C52 S8 C78 94.0(10) . . ?



# start Validation Reply Form
_vrf_PLAT084_I                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE: The model is correct but the overall quality of the data were poor due 
to the crystal quality. The crystal was very weakly diffracting at high angle 
and we can not find a better crystal.
;
# end Validation Reply Form

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_properties_physical    Air-sensitive
_refine_special_details          SQUEEZE
