# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_TB-1
_database_code_depnum_ccdc_archive 'CCDC 1588180'
_audit_update_record             
;
2017-11-29 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
_audit_creation_date             2017-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H28 N4 O4'
_chemical_formula_sum            'C33 H28 N4 O4'
_chemical_formula_weight         544.59
_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'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.1541(3)
_cell_length_b                   15.3053(7)
_cell_length_c                   31.9360(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.791(3)
_cell_angle_gamma                90
_cell_volume                     2518.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.03
_cell_measurement_theta_min      3.202
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0961 before and 0.0676 after correction. The Ratio of minimum to maximum transmission is 0.7312. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13998
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.173
_diffrn_reflns_theta_min         2.769
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3574
_reflns_number_total             4541
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.224
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.067
_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)+(0.0810P)²+1.2820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1810
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
 C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C13(H13), C20(H20), C26(H26), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C33(H33A,H33B,H33C)
;
_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
O1 O -0.1537(4) 0.16675(14) 0.46178(6) 0.0428(5) Uani 1 1 d . . . . .
O2 O 0.1882(4) 0.43771(13) 0.47842(6) 0.0403(5) Uani 1 1 d . . . . .
O3 O 0.2200(4) 0.57438(12) 0.80069(6) 0.0383(5) Uani 1 1 d . . . . .
O4 O 0.1437(4) 0.28274(13) 0.77723(6) 0.0428(5) Uani 1 1 d . . . . .
N1 N 0.0025(4) 0.30381(15) 0.47313(7) 0.0337(5) Uani 1 1 d . . . . .
N2 N 0.8876(4) 0.22905(15) 0.61702(7) 0.0330(5) Uani 1 1 d . . . . .
N3 N 0.9896(4) 0.37676(15) 0.63953(7) 0.0331(5) Uani 1 1 d . . . . .
N4 N 0.1718(4) 0.42943(14) 0.78684(7) 0.0326(5) Uani 1 1 d . . . . .
C1 C -0.3534(6) 0.3634(2) 0.37037(9) 0.0407(7) Uani 1 1 d . . . . .
H1A H -0.3087 0.3555 0.3410 0.061 Uiso 1 1 calc GR . . . .
H1B H -0.3910 0.4252 0.3755 0.061 Uiso 1 1 calc GR . . . .
H1C H -0.5067 0.3282 0.3764 0.061 Uiso 1 1 calc GR . . . .
C2 C -0.1274(6) 0.33466(19) 0.39859(8) 0.0374(6) Uani 1 1 d . . . . .
H2A H 0.0234 0.3733 0.3942 0.045 Uiso 1 1 calc R . . . .
H2B H -0.0768 0.2743 0.3913 0.045 Uiso 1 1 calc R . . . .
C3 C -0.2001(5) 0.3382(2) 0.44431(8) 0.0365(6) Uani 1 1 d . . . . .
H3A H -0.2367 0.3996 0.4519 0.044 Uiso 1 1 calc R . . . .
H3B H -0.3614 0.3042 0.4478 0.044 Uiso 1 1 calc R . . . .
C4 C 0.0046(5) 0.21299(19) 0.47993(8) 0.0356(6) Uani 1 1 d . . . . .
C5 C 0.2055(5) 0.17944(19) 0.50981(8) 0.0349(6) Uani 1 1 d . . . . .
C6 C 0.2238(7) 0.0912(2) 0.51647(9) 0.0432(7) Uani 1 1 d . . . . .
H6 H 0.1109 0.0528 0.5013 0.052 Uiso 1 1 calc R . . . .
C7 C 0.4060(7) 0.05698(19) 0.54530(9) 0.0439(7) Uani 1 1 d . . . . .
H7 H 0.4182 -0.0044 0.5492 0.053 Uiso 1 1 calc R . . . .
C8 C 0.5669(6) 0.11158(18) 0.56789(9) 0.0370(6) Uani 1 1 d . . . . .
H8 H 0.6886 0.0878 0.5877 0.044 Uiso 1 1 calc R . . . .
C9 C 0.5540(5) 0.20324(18) 0.56204(8) 0.0327(6) Uani 1 1 d . . . . .
C10 C 0.3750(5) 0.23710(18) 0.53171(8) 0.0324(6) Uani 1 1 d . . . . .
C11 C 0.7167(5) 0.26338(18) 0.58515(8) 0.0311(6) Uani 1 1 d . . . . .
C12 C 0.7097(5) 0.35206(17) 0.57591(8) 0.0315(6) Uani 1 1 d . . . . .
C13 C 0.5381(5) 0.38293(18) 0.54388(8) 0.0334(6) Uani 1 1 d . . . . .
H13 H 0.5391 0.4432 0.5368 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3703(5) 0.32774(18) 0.52285(8) 0.0318(6) Uani 1 1 d . . . . .
C15 C 0.1872(5) 0.36206(18) 0.49025(8) 0.0331(6) Uani 1 1 d . . . . .
C16 C 0.8760(5) 0.41657(18) 0.60088(8) 0.0335(6) Uani 1 1 d . . . . .
H16A H 1.0176 0.4378 0.5833 0.040 Uiso 1 1 calc R . . . .
H16B H 0.7687 0.4675 0.6085 0.040 Uiso 1 1 calc R . . . .
C17 C 1.0935(5) 0.29118(18) 0.62786(8) 0.0347(6) Uani 1 1 d . . . . .
H17A H 1.2069 0.2983 0.6036 0.042 Uiso 1 1 calc R . . . .
H17B H 1.2007 0.2677 0.6515 0.042 Uiso 1 1 calc R . . . .
C18 C 0.7565(5) 0.20684(18) 0.65614(8) 0.0336(6) Uani 1 1 d . . . . .
H18A H 0.8682 0.1668 0.6731 0.040 Uiso 1 1 calc R . . . .
H18B H 0.5918 0.1761 0.6492 0.040 Uiso 1 1 calc R . . . .
C19 C 0.6990(5) 0.28838(17) 0.68189(8) 0.0318(6) Uani 1 1 d . . . . .
C20 C 0.5203(5) 0.28368(17) 0.71431(8) 0.0321(6) Uani 1 1 d . . . . .
H20 H 0.4500 0.2286 0.7216 0.039 Uiso 1 1 calc R . . . .
C21 C 0.4455(5) 0.35723(17) 0.73557(8) 0.0320(6) Uani 1 1 d . . . . .
C22 C 0.2455(6) 0.35132(17) 0.76738(8) 0.0345(6) Uani 1 1 d . . . . .
C23 C 0.5584(5) 0.43939(17) 0.72612(8) 0.0317(6) Uani 1 1 d . . . . .
C24 C 0.7474(5) 0.44493(18) 0.69522(8) 0.0322(6) Uani 1 1 d . . . . .
C25 C 0.8105(5) 0.36780(18) 0.67205(8) 0.0318(6) Uani 1 1 d . . . . .
C26 C 0.8722(5) 0.52585(18) 0.68904(8) 0.0334(6) Uani 1 1 d . . . . .
H26 H 1.0063 0.5298 0.6694 0.040 Uiso 1 1 calc R . . . .
C27 C 0.8028(6) 0.59903(18) 0.71100(8) 0.0352(6) Uani 1 1 d . . . . .
H27 H 0.8895 0.6528 0.7065 0.042 Uiso 1 1 calc R . . . .
C28 C 0.6049(5) 0.59457(17) 0.73994(8) 0.0331(6) Uani 1 1 d . . . . .
H28 H 0.5521 0.6460 0.7540 0.040 Uiso 1 1 calc R . . . .
C29 C 0.4862(5) 0.51595(17) 0.74816(8) 0.0323(6) Uani 1 1 d . . . . .
C30 C 0.2859(5) 0.51136(17) 0.78031(8) 0.0329(6) Uani 1 1 d . . . . .
C31 C -0.0351(5) 0.42310(19) 0.81761(8) 0.0350(6) Uani 1 1 d . . . . .
H31A H -0.1642 0.3791 0.8078 0.042 Uiso 1 1 calc R . . . .
H31B H -0.1247 0.4801 0.8193 0.042 Uiso 1 1 calc R . . . .
C32 C 0.0686(5) 0.39763(19) 0.86108(8) 0.0361(6) Uani 1 1 d . . . . .
H32A H 0.1809 0.3454 0.8590 0.043 Uiso 1 1 calc R . . . .
H32B H 0.1751 0.4459 0.8730 0.043 Uiso 1 1 calc R . . . .
C33 C -0.1539(6) 0.3780(2) 0.88982(9) 0.0414(7) Uani 1 1 d . . . . .
H33A H -0.2629 0.3317 0.8775 0.062 Uiso 1 1 calc GR . . . .
H33B H -0.2584 0.4308 0.8933 0.062 Uiso 1 1 calc GR . . . .
H33C H -0.0839 0.3588 0.9172 0.062 Uiso 1 1 calc GR . . . .


_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
O1 C4 1.213(3) . ?
O2 C15 1.218(3) . ?
O3 C30 1.218(3) . ?
O4 C22 1.219(4) . ?
N1 C3 1.468(3) . ?
N1 C4 1.407(4) . ?
N1 C15 1.402(4) . ?
N2 C11 1.426(3) . ?
N2 C17 1.458(4) . ?
N2 C18 1.478(3) . ?
N3 C16 1.481(3) . ?
N3 C17 1.468(4) . ?
N3 C25 1.418(4) . ?
N4 C22 1.405(4) . ?
N4 C30 1.403(4) . ?
N4 C31 1.476(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.516(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.478(4) . ?
C5 C6 1.369(4) . ?
C5 C10 1.412(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.416(4) . ?
C9 C10 1.415(4) . ?
C9 C11 1.434(4) . ?
C10 C14 1.416(4) . ?
C11 C12 1.389(4) . ?
C12 C13 1.412(4) . ?
C12 C16 1.518(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(4) . ?
C14 C15 1.480(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(4) . ?
C19 C20 1.409(4) . ?
C19 C25 1.385(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(4) . ?
C21 C22 1.473(4) . ?
C21 C23 1.422(4) . ?
C23 C24 1.410(4) . ?
C23 C29 1.423(4) . ?
C24 C25 1.436(4) . ?
C24 C26 1.412(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C29 C30 1.480(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.522(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.521(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
C4 N1 C3 116.9(2) . . ?
C15 N1 C3 118.5(2) . . ?
C15 N1 C4 124.5(2) . . ?
C11 N2 C17 111.0(2) . . ?
C11 N2 C18 113.5(2) . . ?
C17 N2 C18 107.3(2) . . ?
C17 N3 C16 107.1(2) . . ?
C25 N3 C16 113.6(2) . . ?
C25 N3 C17 110.5(2) . . ?
C22 N4 C31 116.7(2) . . ?
C30 N4 C22 125.0(2) . . ?
C30 N4 C31 118.2(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 C3 110.6(2) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N1 C3 C2 113.4(2) . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
O1 C4 N1 120.1(3) . . ?
O1 C4 C5 123.6(3) . . ?
N1 C4 C5 116.4(2) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 C10 120.1(3) . . ?
C10 C5 C4 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C11 122.9(3) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 C11 118.4(2) . . ?
C5 C10 C9 119.4(2) . . ?
C5 C10 C14 120.5(2) . . ?
C9 C10 C14 120.2(2) . . ?
N2 C11 C9 118.0(2) . . ?
C12 C11 N2 121.5(2) . . ?
C12 C11 C9 120.5(2) . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 C16 120.9(2) . . ?
C13 C12 C16 119.6(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C10 C14 C15 119.7(2) . . ?
C13 C14 C10 120.0(2) . . ?
C13 C14 C15 120.3(2) . . ?
O2 C15 N1 119.5(2) . . ?
O2 C15 C14 123.1(3) . . ?
N1 C15 C14 117.3(2) . . ?
N3 C16 C12 111.9(2) . . ?
N3 C16 H16A 109.2 . . ?
N3 C16 H16B 109.2 . . ?
C12 C16 H16A 109.2 . . ?
C12 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N2 C17 N3 112.0(2) . . ?
N2 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
N3 C17 H17A 109.2 . . ?
N3 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N2 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
N2 C18 C19 111.6(2) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C20 C19 C18 119.7(2) . . ?
C25 C19 C18 120.4(2) . . ?
C25 C19 C20 119.8(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 C23 119.7(3) . . ?
C23 C21 C22 120.0(2) . . ?
O4 C22 N4 119.6(3) . . ?
O4 C22 C21 123.2(2) . . ?
N4 C22 C21 117.2(2) . . ?
C21 C23 C29 120.5(3) . . ?
C24 C23 C21 119.9(2) . . ?
C24 C23 C29 119.6(3) . . ?
C23 C24 C25 118.9(2) . . ?
C23 C24 C26 118.6(2) . . ?
C26 C24 C25 122.5(3) . . ?
N3 C25 C24 117.5(2) . . ?
C19 C25 N3 122.4(2) . . ?
C19 C25 C24 120.1(2) . . ?
C24 C26 H26 119.5 . . ?
C27 C26 C24 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C23 C29 C30 120.2(2) . . ?
C28 C29 C23 120.0(3) . . ?
C28 C29 C30 119.8(2) . . ?
O3 C30 N4 120.2(3) . . ?
O3 C30 C29 123.1(3) . . ?
N4 C30 C29 116.8(2) . . ?
N4 C31 H31A 109.1 . . ?
N4 C31 H31B 109.1 . . ?
N4 C31 C32 112.6(2) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.5(2) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT411_cu_csh266_0m        
;
PROBLEM: Short Inter H...H Contact   H6     ..  H6      .       1.98 Ang.  
RESPONSE: This contact seems to be a genuine consequence of the intermolecular
packing motif present within the crystal which involve a weak C-H...O interaction
adjacent to this group. We see no evidence of any incorrect atom assignments; 
most likely, the true hydrogen position is bent out of the ring plane, but
this cannot be confirmed with X-ray data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_TB_Ru_Cur
_database_code_depnum_ccdc_archive 'CCDC 1823765'
_audit_update_record             
;
2018-02-13 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
_audit_creation_date             2018-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C103 H92 N6 O16 Ru2, 2(C F3 O3 S)'
_chemical_formula_sum            'C105 H92 F6 N6 O22 Ru2 S2'
_chemical_formula_weight         2170.10
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 3.2960 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8532(5)
_cell_length_b                   18.9099(8)
_cell_length_c                   19.3296(7)
_cell_angle_alpha                80.700(2)
_cell_angle_beta                 78.221(2)
_cell_angle_gamma                84.014(2)
_cell_volume                     5230.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.97
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.003
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1822
_diffrn_reflns_av_unetI/netI     0.2482
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47429
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.498
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6913
_reflns_number_total             18866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.

 Crystal exhibited very poor diffraction characteristics, 
 collection was carried out to 0.83 Angstrom resolution 
 using Cu Ka radiation but weak diffraction and serious 
 disorder means this dataset is intended as an indicative
 connectivity model only and should not be interpreted
 as a definitive indicator of bond lengths or angles.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         18866
_refine_ls_number_restraints     496
_refine_ls_R_factor_all          0.2526
_refine_ls_R_factor_gt           0.1220
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1620P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2761
_refine_ls_wR_factor_ref         0.3629
_refine_special_details          
;Crystal showed extremely poor diffraction characteristics. We stress that
the structural model presented herein is given as an indication of atomic
connectivity only and is not intended as a statistically significant 
indication of precise bond lengths or angles, but merely represents the
best data available to us, and bulk formulation is better represented by
supporting methods (see ESI). After solving, the main residue could be
located fully from the initial solution. Most atoms could be modelled 
without restraints or constraints, including the entire TB ligand. 
Significant disorder was encountered on the periphery of the curcumin 
ligands, which required the use of AFIX 66/65 constraints to maintain
sensible geometries for two of the terminal benzene rings, each of which
displayed rotational disorder. An additional tilting disorder was
encountered on C97-C102 (+ A suffix equivalents). ISOR and RIGU restraints
were also employed to prevent the emergence of NPDs, largely on these and
the cumene groups. EADP constraints were used in cases where two atoms 
closely overlapped giving unreasonable Uij correlations. It must be
noted that hydrogen atoms for H-bonding groups were modelled in 
entirely arbitrary positions, as the lattice solvent molecules, which
most likely act as acceptors, could not be reliably located and were 
treated with SQUEEZE. The two triflate anions were each modelled in 
the best two disordered orientations each, using the FRAG command to
import idealised coordinates and further refining with AFIX 6.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O15B-C1F
 1.45 with sigma of 0.02
 C03L-C99A
 2.3 with sigma of 0.02
 C81-C80
 1.5 with sigma of 0.02
 H16A-O15B
 1.82 with sigma of 0.01
 O15A-H16
 1.59 with sigma of 0.01
 O12-H11
 2.3 with sigma of 0.02
 C5-C1E \\sim C1-C1D
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O16A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C77) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C76) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C78) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O6A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C31A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(O20) = Uanis(O20A)
Uanis(C97A) = Uanis(C97)
Uanis(C03L) = Uanis(C103)
4. Rigid body (RIGU) restrains
 S1, F1, F2, F3, O17, O18, O19, C104, S1A, F1A, F2A, F3A, O17A, O18A, O19A, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4, S2, F5, F6, O20, O21, O22, C105, S2A, F5A, F6A, O20A, O21A, O22A, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O15, C103, O15A, C03L
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C96, O15, O15B, O16, C1F, C98, C99, C100, C101, C102, C103, O15A, O16A, C03L,
 C4, C7, C8, C98A, C99A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C1A, C1B, C1C, C1D, C1E, C5, C6, C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C76, C77, C78, C80, C81, C82
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: H9A(0.5) H9B(0.5) H9C(0.5) H27(0.5) H29(0.5) H96A(0.75) H96(0.25)
 O6(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) O6A(0.5) C31A(0.5) H31D(0.5)
 H31E(0.5) H31F(0.5) O15(0.5) O15B(0.25) O16(0.75) H16(0.75) C1F(0.25)
 H1FA(0.25) H1FB(0.25) H1FC(0.25) C99(0.75) C100(0.75) C101(0.75) C102(0.75)
 H102(0.75) C97(0.75) C98(0.75) H98(0.75) C103(0.5) H10D(0.5) H10E(0.5)
 H10F(0.5) O15A(0.25) O16A(0.25) H16A(0.25) C4(0.25) H4(0.25) C7(0.25) H7(0.25)
 C8(0.25) C97A(0.25) C98A(0.25) H98A(0.25) C99A(0.25) C03L(0.25) S2(0.6)
 F5(0.6) F6(0.6) O20(0.6) O21(0.6) O22(0.6) C105(0.6) S2A(0.4) F5A(0.4)
 F6A(0.4) O20A(0.4) O21A(0.4) O22A(0.4) C3(0.4) S1(0.6667) F1(0.6667)
 F2(0.6667) F3(0.6667) O17(0.6667) O18(0.6667) O19(0.6667) C104(0.6667)
 S1A(0.3333) F1A(0.3333) F2A(0.3333) F3A(0.3333) O17A(0.3333) O18A(0.3333)
 O19A(0.3333) C2(0.3333)
6.a Free rotating group:
 O16A(C4,C7,C8,C97A,C98A,C99A), S2(F5,F6,O20,O21,O22,C105), S2A(F4,F5A,F6A,
 O20A,O21A,O22A,C3), S1(F1,F2,F3,O17,O18,O19,C104), S1A(F1A,F2A,F3A,O17A,O18A,
 O19A,C2)
6.b Ternary CH refined with riding coordinates:
 C1A(H1AA), C1E(H1E), C80(H80)
6.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,
 H53B), C66(H66A,H66B), C67(H67A,H67B)
6.d Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C1F(H1FA,H1FB,H1FC),
 C103(H10D,H10E,H10F)
6.e Aromatic/amide H refined with riding coordinates:
 C1B(H1BA), C1C(H1CA), C6(H6), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C21(H21), C23(H23), C24(H24), C30(H30), C26(H26), C27(H27), C29(H29),
  C32(H32), C33(H33), C35(H35), C36(H36), C41(H41), C42(H42), C43(H43),
 C47(H47), C55(H55), C60(H60), C61(H61), C62(H62), C69(H69), C70(H70), C71(H71),
  C72(H72), C75(H75), C76(H76), C78(H78), C79(H79), C86(H86), C87(H87),
 C89(H89), C90(H90), C93(H93), C95(H95), C96(H96A), C96(H96), C102(H102),
 C98(H98), C4(H4), C7(H7), C98A(H98A)
6.f Fitted hexagon refined as free rotating group:
 C30(C25,C26,C27,C28,C29), C99(C100,C101,C102,C97,C98)
6.g Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C73(H73A,H73B,H73C), C81(H81A,H81B,H81C), C82(H82A,H82B,
 H82C), C83(H83A,H83B,H83C), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F)
6.h Idealised tetrahedral OH refined as rotating group:
 O1(H1), O5(H5), O11(H11), O16(H16), O16A(H16A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ru1 Ru 0.84860(8) 0.71647(6) 0.89772(5) 0.0535(3) Uani 1 1 d . . . . .
Ru2 Ru -0.12987(8) 0.27249(7) 0.48282(5) 0.0551(3) Uani 1 1 d . . . . .
O1 O 0.5222(11) 0.2408(9) 0.9814(9) 0.149(7) Uani 1 1 d . . . . .
H1 H 0.5606 0.2056 0.9741 0.224 Uiso 1 1 calc GR . . . .
O2 O 0.6844(12) 0.2392(8) 0.8965(9) 0.110(5) Uani 1 1 d . . . . .
O3 O 0.8033(6) 0.6170(5) 0.9024(4) 0.053(2) Uani 1 1 d . . . . .
O4 O 0.9731(6) 0.6838(5) 0.8386(4) 0.054(2) Uani 1 1 d . . . . .
O5 O 1.5318(9) 0.6227(11) 0.6371(7) 0.135(6) Uani 1 1 d . . . . .
H5 H 1.5363 0.6341 0.5928 0.202 Uiso 1 1 calc GR . . . .
O7 O 0.7999(8) 0.7500(6) 0.4382(5) 0.084(3) Uani 1 1 d . . . . .
O8 O 0.6329(7) 0.9446(6) 0.5181(5) 0.070(3) Uani 1 1 d . . . . .
O9 O 0.4072(7) 0.4057(6) 0.1971(5) 0.065(3) Uani 1 1 d . . . . .
O10 O 0.2540(7) 0.6015(5) 0.2857(5) 0.064(3) Uani 1 1 d . . . . .
O11 O -0.0730(7) 0.0439(6) 0.0217(5) 0.081(3) Uani 1 1 d . . . . .
H11 H -0.1270 0.0433 0.0150 0.122 Uiso 1 1 calc DGR . . . .
O12 O -0.2008(9) 0.1437(8) 0.0617(6) 0.102(4) Uani 1 1 d D . . . .
O13 O -0.1022(6) 0.2112(5) 0.4010(4) 0.050(2) Uani 1 1 d . . . . .
O14 O -0.0528(6) 0.1985(5) 0.5402(4) 0.055(2) Uani 1 1 d . . . . .
N1 N 0.8037(7) 0.7374(6) 0.7999(5) 0.050(3) Uani 1 1 d . . . . .
N2 N 0.7138(8) 0.8469(7) 0.4789(6) 0.059(3) Uani 1 1 d . . . . .
N3 N 0.5630(8) 0.8387(6) 0.1889(5) 0.054(3) Uani 1 1 d . . . . .
N4 N 0.6468(8) 0.7282(6) 0.1489(5) 0.056(3) Uani 1 1 d . . . . .
N5 N 0.3312(8) 0.5032(6) 0.2432(5) 0.054(3) Uani 1 1 d . . . . .
N6 N -0.0017(7) 0.3127(6) 0.4342(5) 0.048(3) Uani 1 1 d . . . . .
C1 C 0.6669(10) 0.8379(9) 0.9172(9) 0.082(4) Uani 1 1 d D U . . .
H1A H 0.6828 0.8814 0.8836 0.123 Uiso 1 1 calc R . . . .
H1B H 0.6405 0.8052 0.8936 0.123 Uiso 1 1 calc R . . . .
H1C H 0.6217 0.8509 0.9586 0.123 Uiso 1 1 calc R . . . .
C1A C 0.7503(11) 0.7379(8) 0.9899(6) 0.063(3) Uani 1 1 d . U . . .
H1AA H 0.6921 0.7125 1.0026 0.075 Uiso 1 1 calc R . . . .
C1B C 0.9172(11) 0.7946(8) 0.9339(6) 0.061(2) Uani 1 1 d . U . . .
H1BA H 0.9743 0.8150 0.9142 0.073 Uiso 1 1 calc R . . . .
C1C C 0.8397(10) 0.8277(8) 0.9143(7) 0.061(3) Uani 1 1 d . U . . .
H1CA H 0.8436 0.8704 0.8808 0.073 Uiso 1 1 calc R . . . .
C1D C 0.7540(10) 0.8008(8) 0.9420(7) 0.062(3) Uani 1 1 d D U . . .
C1E C 1.0091(11) 0.6917(10) 0.9986(9) 0.083(3) Uani 1 1 d D U . . .
H1E H 1.0547 0.6985 0.9527 0.099 Uiso 1 1 calc R . . . .
C5 C 0.9162(11) 0.7290(9) 0.9840(7) 0.068(2) Uani 1 1 d D U . . .
C6 C 0.8338(10) 0.7014(8) 1.0122(6) 0.061(2) Uani 1 1 d . U . . .
H6 H 0.8303 0.6589 1.0461 0.073 Uiso 1 1 calc R . . . .
C9 C 1.0444(14) 0.7267(11) 1.0521(10) 0.106(5) Uani 1 1 d . U . . .
H9A H 1.0479 0.7782 1.0352 0.160 Uiso 0.5 1 calc R . P A 1
H9B H 1.0023 0.7196 1.0984 0.160 Uiso 0.5 1 calc R . P A 1
H9C H 1.1059 0.7048 1.0572 0.160 Uiso 0.5 1 calc R . P A 1
C10 C 1.0014(12) 0.6107(9) 1.0209(9) 0.090(4) Uani 1 1 d . U . . .
H10A H 0.9782 0.5910 0.9845 0.135 Uiso 1 1 calc R . . . .
H10B H 1.0622 0.5872 1.0256 0.135 Uiso 1 1 calc R . . . .
H10C H 0.9587 0.6020 1.0667 0.135 Uiso 1 1 calc R . . . .
C11 C 0.7742(17) 0.2356(12) 0.8510(15) 0.138(10) Uani 1 1 d . . . . .
H11A H 0.7835 0.2815 0.8197 0.207 Uiso 1 1 calc GR . . . .
H11B H 0.7784 0.1971 0.8219 0.207 Uiso 1 1 calc GR . . . .
H11C H 0.8217 0.2258 0.8805 0.207 Uiso 1 1 calc GR . . . .
C12 C 0.6566(19) 0.2986(11) 0.9254(12) 0.099(7) Uani 1 1 d . . . . .
C13 C 0.5687(17) 0.3037(16) 0.9702(10) 0.107(9) Uani 1 1 d . . . . .
C14 C 0.5342(18) 0.3606(16) 1.0012(10) 0.121(10) Uani 1 1 d . . . . .
H14 H 0.4758 0.3614 1.0323 0.146 Uiso 1 1 calc R . . . .
C15 C 0.5878(14) 0.4192(13) 0.9862(8) 0.097(7) Uani 1 1 d . . . . .
H15 H 0.5645 0.4610 1.0074 0.116 Uiso 1 1 calc R . . . .
C16 C 0.6722(13) 0.4194(10) 0.9424(8) 0.071(5) Uani 1 1 d . . . . .
C17 C 0.7092(13) 0.3573(9) 0.9123(8) 0.076(5) Uani 1 1 d . . . . .
H17 H 0.7692 0.3557 0.8835 0.091 Uiso 1 1 calc R . . . .
C18 C 0.7245(12) 0.4869(8) 0.9279(7) 0.063(4) Uani 1 1 d . . . . .
H18 H 0.6919 0.5288 0.9444 0.075 Uiso 1 1 calc R . . . .
C19 C 0.8109(11) 0.4928(9) 0.8947(6) 0.060(4) Uani 1 1 d . . . . .
H19 H 0.8464 0.4519 0.8784 0.072 Uiso 1 1 calc R . . . .
C20 C 0.8532(11) 0.5622(8) 0.8823(7) 0.059(4) Uani 1 1 d . . . . .
C21 C 0.9452(11) 0.5599(8) 0.8472(6) 0.057(4) Uani 1 1 d . . . . .
H21 H 0.9727 0.5147 0.8354 0.069 Uiso 1 1 calc R . . . .
C22 C 1.0005(10) 0.6179(9) 0.8277(7) 0.060(4) Uani 1 1 d . . . . .
C23 C 1.0973(11) 0.6041(8) 0.7942(7) 0.063(4) Uani 1 1 d . . . . .
H23 H 1.1167 0.5567 0.7842 0.076 Uiso 1 1 calc R . . . .
C24 C 1.1608(12) 0.6527(10) 0.7766(7) 0.071(4) Uani 1 1 d . . . . .
H24 H 1.1406 0.6993 0.7886 0.085 Uiso 1 1 calc R . . . .
C30 C 1.3148(10) 0.6981(7) 0.7350(6) 0.080(5) Uani 1 1 d . . . . .
H30 H 1.2916 0.7405 0.7551 0.095 Uiso 1 1 calc R . . . .
C25 C 1.2577(7) 0.6427(8) 0.7412(5) 0.081(6) Uani 1 1 d G . . . .
C26 C 1.2916(10) 0.5806(7) 0.7118(6) 0.102(7) Uani 1 1 d G . . . .
H26 H 1.2526 0.5428 0.7160 0.122 Uiso 1 1 calc R . . . .
C27 C 1.3827(11) 0.5738(8) 0.6763(6) 0.108(8) Uani 1 1 d G . . . .
H27 H 1.4059 0.5314 0.6562 0.129 Uiso 0.5 1 calc R . P B 2
C28 C 1.4399(7) 0.6291(10) 0.6701(6) 0.122(10) Uani 1 1 d G . . . .
C29 C 1.4059(9) 0.6912(8) 0.6995(6) 0.099(6) Uani 1 1 d G . . . .
H29 H 1.4450 0.7290 0.6953 0.118 Uiso 0.5 1 calc R . P C 1
C32 C 0.8494(10) 0.7779(7) 0.7416(6) 0.053(3) Uani 1 1 d . . . . .
H32 H 0.9076 0.7930 0.7441 0.063 Uiso 1 1 calc R . . . .
C33 C 0.8172(10) 0.7986(8) 0.6792(7) 0.063(4) Uani 1 1 d . . . . .
H33 H 0.8514 0.8288 0.6409 0.076 Uiso 1 1 calc R . . . .
C34 C 0.7367(9) 0.7758(8) 0.6726(7) 0.058(4) Uani 1 1 d . . . . .
C35 C 0.6876(9) 0.7346(8) 0.7309(7) 0.056(4) Uani 1 1 d . . . . .
H35 H 0.6298 0.7189 0.7285 0.068 Uiso 1 1 calc R . . . .
C36 C 0.7223(9) 0.7165(8) 0.7921(7) 0.059(4) Uani 1 1 d . . . . .
H36 H 0.6875 0.6878 0.8313 0.071 Uiso 1 1 calc R . . . .
C37 C 0.6953(9) 0.7911(8) 0.6042(7) 0.057(4) Uani 1 1 d . . . . .
H37A H 0.6857 0.7449 0.5899 0.068 Uiso 1 1 calc R . . . .
H37B H 0.6343 0.8179 0.6145 0.068 Uiso 1 1 calc R . . . .
C38 C 0.7565(10) 0.8342(8) 0.5425(7) 0.064(4) Uani 1 1 d . . . . .
H38A H 0.7659 0.8808 0.5561 0.077 Uiso 1 1 calc R . . . .
H38B H 0.8176 0.8077 0.5315 0.077 Uiso 1 1 calc R . . . .
C39 C 0.6487(10) 0.9035(9) 0.4732(7) 0.061(4) Uani 1 1 d . . . . .
C40 C 0.6013(10) 0.9130(8) 0.4124(7) 0.056(4) Uani 1 1 d . . . . .
C41 C 0.5336(10) 0.9673(8) 0.4050(7) 0.064(4) Uani 1 1 d . . . . .
H41 H 0.5166 0.9988 0.4399 0.077 Uiso 1 1 calc R . . . .
C42 C 0.4884(10) 0.9768(8) 0.3452(7) 0.063(4) Uani 1 1 d . . . . .
H42 H 0.4421 1.0149 0.3401 0.075 Uiso 1 1 calc R . . . .
C43 C 0.5114(10) 0.9320(9) 0.2963(7) 0.064(4) Uani 1 1 d . . . . .
H43 H 0.4803 0.9386 0.2571 0.077 Uiso 1 1 calc R . . . .
C44 C 0.5794(10) 0.8759(7) 0.3012(7) 0.052(3) Uani 1 1 d . . . . .
C45 C 0.6091(10) 0.8275(8) 0.2488(6) 0.054(4) Uani 1 1 d . . . . .
C46 C 0.6786(10) 0.7744(8) 0.2550(7) 0.056(4) Uani 1 1 d . . . . .
C47 C 0.7221(10) 0.7658(8) 0.3138(6) 0.056(4) Uani 1 1 d . . . . .
H47 H 0.7702 0.7291 0.3181 0.067 Uiso 1 1 calc R . . . .
C48 C 0.6951(10) 0.8113(8) 0.3672(7) 0.055(4) Uani 1 1 d . . . . .
C49 C 0.6259(9) 0.8642(7) 0.3606(6) 0.050(3) Uani 1 1 d . . . . .
C50 C 0.7431(10) 0.7992(7) 0.4282(6) 0.053(4) Uani 1 1 d . . . . .
C51 C 0.7102(10) 0.7243(8) 0.1991(7) 0.058(4) Uani 1 1 d . . . . .
H51A H 0.7719 0.7366 0.1718 0.069 Uiso 1 1 calc R . . . .
H51B H 0.7162 0.6743 0.2235 0.069 Uiso 1 1 calc R . . . .
C52 C 0.6214(11) 0.8047(8) 0.1296(6) 0.065(4) Uani 1 1 d . . . . .
H52A H 0.5880 0.8105 0.0894 0.078 Uiso 1 1 calc R . . . .
H52B H 0.6785 0.8303 0.1127 0.078 Uiso 1 1 calc R . . . .
C53 C 0.4743(9) 0.8052(8) 0.2062(7) 0.056(4) Uani 1 1 d . . . . .
H53A H 0.4351 0.8281 0.1718 0.068 Uiso 1 1 calc R . . . .
H53B H 0.4419 0.8139 0.2545 0.068 Uiso 1 1 calc R . . . .
C54 C 0.4862(10) 0.7263(9) 0.2040(7) 0.056(4) Uani 1 1 d . . . . .
C55 C 0.4081(10) 0.6850(8) 0.2326(6) 0.057(4) Uani 1 1 d . . . . .
H55 H 0.3531 0.7082 0.2561 0.069 Uiso 1 1 calc R . . . .
C56 C 0.4091(9) 0.6144(8) 0.2277(6) 0.047(3) Uani 1 1 d . . . . .
C57 C 0.3242(11) 0.5762(9) 0.2528(6) 0.057(4) Uani 1 1 d . . . . .
C58 C 0.4923(10) 0.5783(8) 0.1953(6) 0.053(3) Uani 1 1 d . . . . .
C59 C 0.4943(10) 0.5059(8) 0.1876(6) 0.056(4) Uani 1 1 d . . . . .
C60 C 0.5760(11) 0.4712(8) 0.1553(7) 0.062(4) Uani 1 1 d . . . . .
H60 H 0.5777 0.4225 0.1481 0.074 Uiso 1 1 calc R . . . .
C61 C 0.6554(11) 0.5090(9) 0.1338(7) 0.064(4) Uani 1 1 d . . . . .
H61 H 0.7114 0.4845 0.1138 0.076 Uiso 1 1 calc R . . . .
C62 C 0.6558(11) 0.5790(8) 0.1403(7) 0.060(4) Uani 1 1 d . . . . .
H62 H 0.7109 0.6031 0.1236 0.071 Uiso 1 1 calc R . . . .
C63 C 0.5746(9) 0.6162(8) 0.1717(6) 0.052(3) Uani 1 1 d . . . . .
C64 C 0.5664(11) 0.6912(9) 0.1780(6) 0.060(4) Uani 1 1 d . . . . .
C65 C 0.4097(11) 0.4667(8) 0.2094(6) 0.055(4) Uani 1 1 d . . . . .
C66 C 0.2469(10) 0.4644(8) 0.2659(7) 0.062(4) Uani 1 1 d . . . . .
H66A H 0.2478 0.4277 0.2345 0.074 Uiso 1 1 calc R . . . .
H66B H 0.1921 0.4984 0.2621 0.074 Uiso 1 1 calc R . . . .
C67 C 0.2414(9) 0.4281(8) 0.3436(6) 0.059(4) Uani 1 1 d . . . . .
H67A H 0.2948 0.3925 0.3461 0.071 Uiso 1 1 calc R . . . .
H67B H 0.2456 0.4649 0.3736 0.071 Uiso 1 1 calc R . . . .
C68 C 0.1547(9) 0.3913(7) 0.3730(6) 0.046(3) Uani 1 1 d . . . . .
C69 C 0.1382(9) 0.3588(6) 0.4435(6) 0.045(3) Uani 1 1 d . . . . .
H69 H 0.1819 0.3621 0.4723 0.054 Uiso 1 1 calc R . . . .
C70 C 0.0610(10) 0.3218(7) 0.4737(7) 0.052(3) Uani 1 1 d . . . . .
H70 H 0.0516 0.3024 0.5229 0.063 Uiso 1 1 calc R . . . .
C71 C 0.0139(9) 0.3427(8) 0.3641(7) 0.054(3) Uani 1 1 d . . . . .
H71 H -0.0293 0.3375 0.3355 0.065 Uiso 1 1 calc R . . . .
C72 C 0.0886(10) 0.3795(7) 0.3341(7) 0.053(3) Uani 1 1 d . . . . .
H72 H 0.0970 0.3981 0.2847 0.064 Uiso 1 1 calc R . . . .
C73 C -0.1252(15) 0.4409(10) 0.5156(11) 0.125(9) Uani 1 1 d . . . . .
H73A H -0.0920 0.4309 0.5555 0.188 Uiso 1 1 calc GR . . . .
H73B H -0.1670 0.4842 0.5208 0.188 Uiso 1 1 calc GR . . . .
H73C H -0.0809 0.4485 0.4705 0.188 Uiso 1 1 calc GR . . . .
C74 C -0.1811(11) 0.3770(8) 0.5160(8) 0.070(4) Uani 1 1 d . U . . .
C75 C -0.1968(13) 0.3194(11) 0.5751(8) 0.090(6) Uani 1 1 d . U . . .
H75 H -0.1739 0.3202 0.6174 0.107 Uiso 1 1 calc R . . . .
C76 C -0.2481(10) 0.2604(11) 0.5689(9) 0.086(4) Uani 1 1 d . U . . .
H76 H -0.2595 0.2228 0.6079 0.103 Uiso 1 1 calc R . . . .
C77 C -0.2791(13) 0.2579(12) 0.5103(10) 0.099(4) Uani 1 1 d . U . . .
C78 C -0.2599(9) 0.3102(9) 0.4507(8) 0.070(3) Uani 1 1 d . U . . .
H78 H -0.2802 0.3057 0.4082 0.084 Uiso 1 1 calc R . . . .
C79 C -0.2109(10) 0.3696(8) 0.4524(8) 0.067(4) Uani 1 1 d . U . . .
H79 H -0.1978 0.4045 0.4112 0.080 Uiso 1 1 calc R . . . .
C80 C -0.3277(15) 0.1897(11) 0.4955(13) 0.122(4) Uani 1 1 d D U . . .
H80 H -0.3073 0.1855 0.4436 0.146 Uiso 1 1 calc R . . . .
C81 C -0.3022(15) 0.1206(11) 0.5355(13) 0.141(6) Uani 1 1 d D U . . .
H81A H -0.2356 0.1094 0.5223 0.212 Uiso 1 1 calc GR . . . .
H81B H -0.3351 0.0830 0.5242 0.212 Uiso 1 1 calc GR . . . .
H81C H -0.3188 0.1233 0.5868 0.212 Uiso 1 1 calc GR . . . .
C82 C -0.4325(15) 0.2182(13) 0.5068(14) 0.149(7) Uani 1 1 d . U . . .
H82A H -0.4526 0.2299 0.5554 0.223 Uiso 1 1 calc GR . . . .
H82B H -0.4697 0.1811 0.4996 0.223 Uiso 1 1 calc GR . . . .
H82C H -0.4403 0.2615 0.4723 0.223 Uiso 1 1 calc GR . . . .
C83 C -0.2758(15) 0.1984(13) 0.0852(10) 0.129(9) Uani 1 1 d . . . . .
H83A H -0.3071 0.2179 0.0455 0.194 Uiso 1 1 calc GR . . . .
H83B H -0.2493 0.2374 0.1003 0.194 Uiso 1 1 calc GR . . . .
H83C H -0.3203 0.1760 0.1253 0.194 Uiso 1 1 calc GR . . . .
C84 C -0.1412(11) 0.1203(10) 0.1063(7) 0.070(5) Uani 1 1 d . . . . .
C85 C -0.0757(11) 0.0684(8) 0.0858(7) 0.062(4) Uani 1 1 d . . . . .
C86 C -0.0130(11) 0.0385(8) 0.1282(7) 0.069(4) Uani 1 1 d . . . . .
H86 H 0.0312 0.0009 0.1141 0.083 Uiso 1 1 calc R . . . .
C87 C -0.0163(10) 0.0648(8) 0.1921(7) 0.059(4) Uani 1 1 d . . . . .
H87 H 0.0284 0.0460 0.2204 0.071 Uiso 1 1 calc R . . . .
C88 C -0.0816(10) 0.1165(8) 0.2152(7) 0.055(3) Uani 1 1 d . . . . .
C89 C -0.1424(10) 0.1463(8) 0.1714(7) 0.056(4) Uani 1 1 d . . . . .
H89 H -0.1855 0.1847 0.1850 0.067 Uiso 1 1 calc R . . . .
C90 C -0.0866(9) 0.1449(8) 0.2818(6) 0.054(3) Uani 1 1 d . . . . .
H90 H -0.1236 0.1885 0.2874 0.065 Uiso 1 1 calc R . . . .
C91 C -0.0437(10) 0.1155(8) 0.3370(6) 0.059(4) Uani 1 1 d . . . . .
C92 C -0.0542(10) 0.1502(8) 0.3996(7) 0.057(4) Uani 1 1 d . . . . .
C93 C -0.0086(10) 0.1152(8) 0.4541(7) 0.061(4) Uani 1 1 d . . . . .
H93 H 0.0257 0.0710 0.4462 0.073 Uiso 1 1 calc R . . . .
C94 C -0.0090(11) 0.1397(10) 0.5192(7) 0.069(4) Uani 1 1 d . . . . .
C95 C 0.0475(10) 0.0954(8) 0.5680(7) 0.062(4) Uani 1 1 d . . . . .
H95 H 0.0771 0.0509 0.5558 0.074 Uiso 1 1 calc R . . . .
C96 C 0.0574(9) 0.1166(7) 0.6283(6) 0.055(4) Uani 1 1 d . U . . .
H96A H 0.0220 0.1591 0.6408 0.066 Uiso 0.75 1 calc R . P D 2
H96 H 0.0221 0.1577 0.6444 0.066 Uiso 0.25 1 calc R . P E 1
O6 O 1.434(2) 0.5194(15) 0.6521(14) 0.115(10) Uani 0.5 1 d . . P F 1
C31 C 1.378(2) 0.4698(19) 0.6506(16) 0.073(9) Uani 0.5 1 d . . P F 1
H31A H 1.3295 0.4911 0.6244 0.109 Uiso 0.5 1 calc GR . P F 1
H31B H 1.3499 0.4506 0.6996 0.109 Uiso 0.5 1 calc GR . P F 1
H31C H 1.4133 0.4308 0.6268 0.109 Uiso 0.5 1 calc GR . P F 1
O6A O 1.4696(17) 0.7445(14) 0.6888(13) 0.096(8) Uani 0.5 1 d . U P G 2
C31A C 1.434(3) 0.818(2) 0.725(2) 0.125(16) Uani 0.5 1 d . U P G 2
H31D H 1.4744 0.8561 0.7015 0.188 Uiso 0.5 1 calc GR . P G 2
H31E H 1.4367 0.8082 0.7760 0.188 Uiso 0.5 1 calc GR . P G 2
H31F H 1.3708 0.8326 0.7191 0.188 Uiso 0.5 1 calc GR . P G 2
O15 O 0.169(2) 0.0961(16) 0.8545(15) 0.086(7) Uani 0.5 1 d . U P H 2
O15B O 0.302(3) -0.056(2) 0.702(2) 0.069(7) Uani 0.25 1 d D U P H 2
O16 O 0.2921(12) -0.0056(9) 0.8185(9) 0.091(5) Uani 0.75 1 d . U P H 2
H16 H 0.3047 0.0264 0.8397 0.137 Uiso 0.75 1 calc DGR . P H 2
C1F C 0.312(4) -0.093(3) 0.641(3) 0.082(13) Uani 0.25 1 d D U P H 2
H1FA H 0.3617 -0.1318 0.6435 0.123 Uiso 0.25 1 calc R . P H 2
H1FB H 0.2544 -0.1142 0.6419 0.123 Uiso 0.25 1 calc R . P H 2
H1FC H 0.3277 -0.0595 0.5974 0.123 Uiso 0.25 1 calc R . P H 2
C99 C 0.1704(12) 0.0804(9) 0.7887(8) 0.070(4) Uani 0.75 1 d . U P H 2
C100 C 0.2350(10) 0.0238(8) 0.7727(8) 0.075(5) Uani 0.75 1 d G U P H 2
C101 C 0.2413(11) -0.0044(8) 0.7096(9) 0.086(6) Uani 0.75 1 d G U P H 2
C102 C 0.1831(15) 0.0240(11) 0.6625(8) 0.073(6) Uani 0.75 1 d G U P H 2
H102 H 0.1874 0.0047 0.6194 0.088 Uiso 0.75 1 calc R . P H 2
C97 C 0.1185(14) 0.0806(12) 0.6785(10) 0.068(5) Uani 0.75 1 d G . P H 2
C98 C 0.1122(13) 0.1088(10) 0.7416(11) 0.076(6) Uani 0.75 1 d G U P H 2
H98 H 0.0681 0.1475 0.7525 0.091 Uiso 0.75 1 calc R . P H 2
C103 C 0.093(2) 0.143(2) 0.8799(19) 0.085(7) Uani 0.5 1 d . U P H 2
H10D H 0.0963 0.1516 0.9278 0.127 Uiso 0.5 1 calc R . P H 2
H10E H 0.0931 0.1881 0.8475 0.127 Uiso 0.5 1 calc R . P H 2
H10F H 0.0354 0.1199 0.8821 0.127 Uiso 0.5 1 calc R . P H 2
O15A O 0.207(3) 0.071(3) 0.840(2) 0.074(10) Uani 0.25 1 d D U P H 1
O16A O 0.313(2) -0.0373(19) 0.7864(18) 0.062(7) Uani 0.25 1 d . U P H 1
H16A H 0.3672 -0.0313 0.7633 0.093 Uiso 0.25 1 calc DGR . P H 1
C4 C 0.243(3) -0.021(2) 0.6830(18) 0.065(11) Uani 0.25 1 d G U P H 1
H4 H 0.2798 -0.0610 0.6656 0.078 Uiso 0.25 1 calc R . P H 1
C7 C 0.181(4) 0.017(3) 0.644(2) 0.080(18) Uani 0.25 1 d G U P H 1
H7 H 0.1754 0.0040 0.5998 0.096 Uiso 0.25 1 calc R . P H 1
C8 C 0.251(2) -0.0013(17) 0.7481(15) 0.068(11) Uani 0.25 1 d G U P H 1
C97A C 0.125(4) 0.075(3) 0.671(3) 0.068(5) Uani 0.25 1 d G . P H 1
C98A C 0.134(4) 0.094(3) 0.736(3) 0.082(19) Uani 0.25 1 d G U P H 1
H98A H 0.0964 0.1328 0.7539 0.098 Uiso 0.25 1 calc R . P H 1
C99A C 0.197(3) 0.056(2) 0.774(2) 0.081(14) Uani 0.25 1 d DG U P H 1
C03L C 0.146(6) 0.133(4) 0.856(3) 0.085(7) Uani 0.25 1 d D U P H 1
S2 S 0.7432(6) 0.0605(5) 0.7694(5) 0.127(2) Uani 0.6 1 d . U P I 2
F5 F 0.8122(10) -0.0691(5) 0.7413(8) 0.132(3) Uani 0.6 1 d G U P I 2
F6 F 0.7319(11) -0.0131(8) 0.6662(7) 0.135(3) Uani 0.6 1 d G U P I 2
O20 O 0.6622(8) 0.0274(7) 0.8111(6) 0.141(3) Uani 0.6 1 d G U P I 2
O21 O 0.7261(10) 0.1253(5) 0.7217(7) 0.120(4) Uani 0.6 1 d G U P I 2
O22 O 0.8173(9) 0.0616(7) 0.8071(8) 0.128(4) Uani 0.6 1 d G U P I 2
C105 C 0.7913(7) -0.0042(6) 0.7069(5) 0.134(3) Uani 0.6 1 d G U P I 2
S2A S 0.7298(9) 0.0015(8) 0.7791(6) 0.148(3) Uani 0.4 1 d . U P I 1
F4 F 0.8566(8) 0.0209(7) 0.6603(6) 0.151(3) Uani 1 1 d G U . . .
F5A F 0.8220(14) 0.1143(7) 0.7135(10) 0.153(4) Uani 0.4 1 d G U P I 1
F6A F 0.7286(10) 0.0837(10) 0.6540(8) 0.150(4) Uani 0.4 1 d G U P I 1
O20A O 0.6587(12) 0.0513(11) 0.8105(9) 0.141(3) Uani 0.4 1 d G U P I 1
O21A O 0.6980(12) -0.0549(9) 0.7501(10) 0.150(4) Uani 0.4 1 d G U P I 1
O22A O 0.8040(12) -0.0202(12) 0.8176(6) 0.151(4) Uani 0.4 1 d G U P I 1
C3 C 0.7869(8) 0.0578(6) 0.6978(6) 0.149(3) Uani 0.4 1 d G U P I 1
S1 S 0.1164(4) 0.4292(3) 0.7107(4) 0.1028(19) Uani 0.6667 1 d . U P J 2
F1 F 0.0111(7) 0.3659(6) 0.6474(5) 0.114(3) Uani 0.6667 1 d G U P J 2
F2 F 0.0481(7) 0.3013(3) 0.7407(6) 0.107(3) Uani 0.6667 1 d G U P J 2
F3 F -0.0548(5) 0.3892(6) 0.7519(6) 0.115(3) Uani 0.6667 1 d G U P J 2
O17 O 0.1205(7) 0.4237(5) 0.7855(4) 0.106(3) Uani 0.6667 1 d G U P J 2
O18 O 0.1955(5) 0.3972(5) 0.6667(5) 0.108(3) Uani 0.6667 1 d G U P J 2
O19 O 0.0785(7) 0.4974(3) 0.6794(6) 0.104(3) Uani 0.6667 1 d G U P J 2
C104 C 0.0258(5) 0.3685(4) 0.7128(4) 0.109(2) Uani 0.6667 1 d G U P J 2
S1A S 0.0490(13) 0.3720(10) 0.7627(7) 0.155(6) Uani 0.3333 1 d . U P K 1
F1A F -0.0280(19) 0.3573(16) 0.6542(12) 0.161(6) Uani 0.3333 1 d G U P K 1
F2A F 0.1125(18) 0.3854(16) 0.6228(8) 0.159(6) Uani 0.3333 1 d G U P K 1
F3A F 0.005(2) 0.4651(12) 0.6546(11) 0.161(6) Uani 0.3333 1 d G U P K 1
O17A O 0.1173(17) 0.4195(14) 0.7668(12) 0.158(7) Uani 0.3333 1 d G U P K 1
O18A O -0.0424(15) 0.3876(16) 0.8024(9) 0.156(7) Uani 0.3333 1 d G U P K 1
O19A O 0.080(2) 0.2970(11) 0.7663(12) 0.153(7) Uani 0.3333 1 d G U P K 1
C2 C 0.0339(14) 0.3962(11) 0.6691(7) 0.159(6) Uani 0.3333 1 d G U P K 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O3 2.044(9) . ?
Ru1 O4 2.057(9) . ?
Ru1 N1 2.096(9) . ?
Ru1 C1A 2.126(14) . ?
Ru1 C1B 2.156(14) . ?
Ru1 C1C 2.165(15) . ?
Ru1 C1D 2.175(14) . ?
Ru1 C5 2.170(13) . ?
Ru1 C6 2.154(11) . ?
Ru2 O13 2.059(8) . ?
Ru2 O14 2.044(8) . ?
Ru2 N6 2.104(10) . ?
Ru2 C74 2.189(13) . ?
Ru2 C75 2.136(14) . ?
Ru2 C76 2.161(16) . ?
Ru2 C77 2.207(19) . ?
Ru2 C78 2.164(14) . ?
Ru2 C79 2.155(12) . ?
O1 H1 0.8400 . ?
O1 C13 1.40(2) . ?
O2 C11 1.44(3) . ?
O2 C12 1.32(2) . ?
O3 C20 1.275(16) . ?
O4 C22 1.307(16) . ?
O5 H5 0.8400 . ?
O5 C28 1.386(14) . ?
O7 C50 1.208(15) . ?
O8 C39 1.228(17) . ?
O9 C65 1.221(15) . ?
O10 C57 1.202(16) . ?
O11 H11 0.8400 . ?
O11 C85 1.382(15) . ?
O12 C83 1.49(2) . ?
O12 C84 1.352(16) . ?
O13 C92 1.293(16) . ?
O14 C94 1.309(18) . ?
N1 C32 1.356(15) . ?
N1 C36 1.353(16) . ?
N2 C38 1.470(14) . ?
N2 C39 1.372(17) . ?
N2 C50 1.414(16) . ?
N3 C45 1.437(14) . ?
N3 C52 1.483(16) . ?
N3 C53 1.476(16) . ?
N4 C51 1.473(15) . ?
N4 C52 1.464(17) . ?
N4 C64 1.417(17) . ?
N5 C57 1.411(18) . ?
N5 C65 1.390(17) . ?
N5 C66 1.470(17) . ?
N6 C70 1.358(15) . ?
N6 C71 1.365(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C1D 1.534(15) . ?
C1A H1AA 1.0000 . ?
C1A C1D 1.382(19) . ?
C1A C6 1.465(19) . ?
C1B H1BA 0.9500 . ?
C1B C1C 1.346(18) . ?
C1B C5 1.443(19) . ?
C1C H1CA 0.9500 . ?
C1C C1D 1.391(19) . ?
C1E H1E 1.0000 . ?
C1E C5 1.540(15) . ?
C1E C9 1.51(2) . ?
C1E C10 1.53(2) . ?
C5 C6 1.355(19) . ?
C6 H6 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.42(3) . ?
C12 C17 1.38(2) . ?
C13 C14 1.32(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.39(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.36(2) . ?
C16 C17 1.41(2) . ?
C16 C18 1.52(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.320(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.48(2) . ?
C20 C21 1.40(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.40(2) . ?
C22 C23 1.47(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.34(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.469(18) . ?
C30 H30 0.9500 . ?
C30 C25 1.3900 . ?
C30 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C27 O6 1.30(3) . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 O6A 1.42(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.349(19) . ?
C34 C35 1.382(19) . ?
C34 C37 1.543(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.365(16) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.521(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.468(16) . ?
C40 C41 1.371(19) . ?
C40 C49 1.438(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.431(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.340(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(18) . ?
C44 C45 1.446(18) . ?
C44 C49 1.432(16) . ?
C45 C46 1.373(19) . ?
C46 C47 1.398(15) . ?
C46 C51 1.522(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.418(18) . ?
C48 C49 1.368(18) . ?
C48 C50 1.474(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.490(19) . ?
C54 C55 1.432(18) . ?
C54 C64 1.346(19) . ?
C55 H55 0.9500 . ?
C55 C56 1.352(18) . ?
C56 C57 1.475(19) . ?
C56 C58 1.425(18) . ?
C58 C59 1.397(19) . ?
C58 C63 1.438(18) . ?
C59 C60 1.396(19) . ?
C59 C65 1.477(19) . ?
C60 H60 0.9500 . ?
C60 C61 1.398(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.350(19) . ?
C62 H62 0.9500 . ?
C62 C63 1.408(18) . ?
C63 C64 1.432(19) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.536(16) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.492(17) . ?
C68 C69 1.385(15) . ?
C68 C72 1.408(16) . ?
C69 H69 0.9500 . ?
C69 C70 1.380(17) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.349(18) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.53(2) . ?
C74 C75 1.45(2) . ?
C74 C79 1.419(19) . ?
C75 H75 0.9500 . ?
C75 C76 1.45(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.32(2) . ?
C77 C78 1.39(2) . ?
C77 C80 1.63(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.41(2) . ?
C79 H79 0.9500 . ?
C80 H80 1.0000 . ?
C80 C81 1.461(16) . ?
C80 C82 1.58(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.36(2) . ?
C84 C89 1.420(18) . ?
C85 C86 1.381(18) . ?
C86 H86 0.9500 . ?
C86 C87 1.394(18) . ?
C87 H87 0.9500 . ?
C87 C88 1.366(18) . ?
C88 C89 1.378(17) . ?
C88 C90 1.458(17) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.366(17) . ?
C91 C92 1.441(18) . ?
C92 C93 1.406(18) . ?
C93 H93 0.9500 . ?
C93 C94 1.410(19) . ?
C94 C95 1.488(19) . ?
C95 H95 0.9500 . ?
C95 C96 1.332(17) . ?
C96 H96A 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.499(15) . ?
C96 C97A 1.50(3) . ?
O6 C31 1.32(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O6A C31A 1.64(4) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
O15 C99 1.35(3) . ?
O15 C103 1.42(4) . ?
O15B C1F 1.43(2) . ?
O15B C101 1.26(4) . ?
O16 H16 0.8400 . ?
O16 C100 1.364(15) . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
C99 C100 1.3900 . ?
C99 C98 1.3900 . ?
C100 C101 1.3900 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C97 1.3900 . ?
C97 C98 1.3900 . ?
C98 H98 0.9500 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
O15A C99A 1.39(5) . ?
O15A C03L 1.45(7) . ?
O16A H16A 0.8400 . ?
O16A C8 1.3577 . ?
C4 H4 0.9500 . ?
C4 C7 1.3806 . ?
C4 C8 1.4040 . ?
C7 H7 0.9500 . ?
C7 C97A 1.4031 . ?
C8 C99A 1.3747 . ?
C97A C98A 1.3946 . ?
C98A H98A 0.9500 . ?
C98A C99A 1.3817 . ?
S2 O20 1.4444 . ?
S2 O21 1.4426 . ?
S2 O22 1.4429 . ?
S2 C105 1.8472 . ?
F5 C105 1.3370 . ?
F6 C105 1.3344 . ?
C105 F4 1.256(13) . ?
S2A O20A 1.4444 . ?
S2A O21A 1.4427 . ?
S2A O22A 1.4427 . ?
S2A C3 1.8498 . ?
F4 C3 1.3372 . ?
F5A C3 1.3381 . ?
F6A C3 1.3360 . ?
S1 O17 1.4453 . ?
S1 O18 1.4423 . ?
S1 O19 1.4423 . ?
S1 C104 1.8482 . ?
F1 C104 1.3338 . ?
F2 C104 1.3346 . ?
F3 C104 1.3374 . ?
S1A O17A 1.4445 . ?
S1A O18A 1.4441 . ?
S1A O19A 1.4411 . ?
S1A C2 1.8470 . ?
F1A C2 1.3366 . ?
F2A C2 1.3380 . ?
F3A C2 1.3349 . ?

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
O3 Ru1 O4 89.7(4) . . ?
O3 Ru1 N1 83.7(4) . . ?
O3 Ru1 C1A 92.2(5) . . ?
O3 Ru1 C1B 154.3(4) . . ?
O3 Ru1 C1C 156.9(5) . . ?
O3 Ru1 C1D 119.5(5) . . ?
O3 Ru1 C5 115.4(5) . . ?
O3 Ru1 C6 90.5(5) . . ?
O4 Ru1 N1 85.2(4) . . ?
O4 Ru1 C1A 157.9(4) . . ?
O4 Ru1 C1B 89.0(5) . . ?
O4 Ru1 C1C 113.3(5) . . ?
O4 Ru1 C1D 150.4(5) . . ?
O4 Ru1 C5 90.4(5) . . ?
O4 Ru1 C6 118.0(5) . . ?
N1 Ru1 C1A 116.8(5) . . ?
N1 Ru1 C1B 121.7(5) . . ?
N1 Ru1 C1C 95.8(4) . . ?
N1 Ru1 C1D 92.9(4) . . ?
N1 Ru1 C5 160.4(5) . . ?
N1 Ru1 C6 156.1(5) . . ?
C1A Ru1 C1B 79.8(6) . . ?
C1A Ru1 C1C 67.3(6) . . ?
C1A Ru1 C1D 37.4(5) . . ?
C1A Ru1 C5 69.0(5) . . ?
C1A Ru1 C6 40.0(5) . . ?
C1B Ru1 C1C 36.3(5) . . ?
C1B Ru1 C1D 66.9(5) . . ?
C1B Ru1 C5 39.0(5) . . ?
C1C Ru1 C1D 37.4(5) . . ?
C1C Ru1 C5 68.5(5) . . ?
C5 Ru1 C1D 81.6(6) . . ?
C6 Ru1 C1B 67.6(5) . . ?
C6 Ru1 C1C 80.6(5) . . ?
C6 Ru1 C1D 69.9(5) . . ?
C6 Ru1 C5 36.5(5) . . ?
O13 Ru2 N6 83.7(4) . . ?
O13 Ru2 C74 146.6(5) . . ?
O13 Ru2 C75 162.3(6) . . ?
O13 Ru2 C76 123.2(6) . . ?
O13 Ru2 C77 95.6(6) . . ?
O13 Ru2 C78 88.3(5) . . ?
O13 Ru2 C79 109.6(5) . . ?
O14 Ru2 O13 89.9(4) . . ?
O14 Ru2 N6 84.0(4) . . ?
O14 Ru2 C74 122.3(5) . . ?
O14 Ru2 C75 92.6(5) . . ?
O14 Ru2 C76 90.5(5) . . ?
O14 Ru2 C77 113.8(6) . . ?
O14 Ru2 C78 150.3(5) . . ?
O14 Ru2 C79 160.4(5) . . ?
N6 Ru2 C74 90.5(6) . . ?
N6 Ru2 C75 114.0(7) . . ?
N6 Ru2 C76 152.7(6) . . ?
N6 Ru2 C77 162.2(6) . . ?
N6 Ru2 C78 125.1(5) . . ?
N6 Ru2 C79 95.3(5) . . ?
C74 Ru2 C77 80.3(8) . . ?
C75 Ru2 C74 39.0(6) . . ?
C75 Ru2 C76 39.3(7) . . ?
C75 Ru2 C77 67.4(8) . . ?
C75 Ru2 C78 80.9(6) . . ?
C75 Ru2 C79 69.7(6) . . ?
C76 Ru2 C74 69.9(7) . . ?
C76 Ru2 C77 35.1(6) . . ?
C76 Ru2 C78 66.2(6) . . ?
C78 Ru2 C74 68.4(6) . . ?
C78 Ru2 C77 37.2(6) . . ?
C79 Ru2 C74 38.1(5) . . ?
C79 Ru2 C76 81.0(6) . . ?
C79 Ru2 C77 68.1(7) . . ?
C79 Ru2 C78 38.1(6) . . ?
C13 O1 H1 109.5 . . ?
C12 O2 C11 118(2) . . ?
C20 O3 Ru1 125.5(10) . . ?
C22 O4 Ru1 125.8(9) . . ?
C28 O5 H5 109.5 . . ?
C85 O11 H11 109.5 . . ?
C84 O12 C83 116.7(13) . . ?
C92 O13 Ru2 127.1(8) . . ?
C94 O14 Ru2 125.9(8) . . ?
C32 N1 Ru1 122.8(8) . . ?
C36 N1 Ru1 122.2(9) . . ?
C36 N1 C32 114.7(10) . . ?
C39 N2 C38 118.2(12) . . ?
C39 N2 C50 124.9(11) . . ?
C50 N2 C38 116.9(11) . . ?
C45 N3 C52 109.2(11) . . ?
C45 N3 C53 111.9(10) . . ?
C53 N3 C52 106.9(11) . . ?
C52 N4 C51 105.9(11) . . ?
C64 N4 C51 113.5(10) . . ?
C64 N4 C52 109.8(12) . . ?
C57 N5 C66 117.3(13) . . ?
C65 N5 C57 125.1(13) . . ?
C65 N5 C66 117.4(12) . . ?
C70 N6 Ru2 121.2(8) . . ?
C70 N6 C71 117.3(11) . . ?
C71 N6 Ru2 120.4(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1D C1 H1A 109.5 . . ?
C1D C1 H1B 109.5 . . ?
C1D C1 H1C 109.5 . . ?
Ru1 C1A H1AA 119.0 . . ?
C1D C1A Ru1 73.2(8) . . ?
C1D C1A H1AA 119.0 . . ?
C1D C1A C6 121.1(15) . . ?
C6 C1A Ru1 71.0(8) . . ?
C6 C1A H1AA 119.0 . . ?
Ru1 C1B H1BA 130.6 . . ?
C1C C1B Ru1 72.2(9) . . ?
C1C C1B H1BA 119.0 . . ?
C1C C1B C5 122.0(15) . . ?
C5 C1B Ru1 71.0(8) . . ?
C5 C1B H1BA 119.0 . . ?
Ru1 C1C H1CA 130.3 . . ?
C1B C1C Ru1 71.5(9) . . ?
C1B C1C H1CA 119.2 . . ?
C1B C1C C1D 121.6(15) . . ?
C1D C1C Ru1 71.7(9) . . ?
C1D C1C H1CA 119.2 . . ?
C1 C1D Ru1 128.9(10) . . ?
C1A C1D Ru1 69.3(9) . . ?
C1A C1D C1 121.0(14) . . ?
C1A C1D C1C 118.1(14) . . ?
C1C C1D Ru1 70.9(9) . . ?
C1C C1D C1 120.8(14) . . ?
C5 C1E H1E 107.3 . . ?
C9 C1E H1E 107.3 . . ?
C9 C1E C5 111.1(15) . . ?
C9 C1E C10 113.1(14) . . ?
C10 C1E H1E 107.3 . . ?
C10 C1E C5 110.6(14) . . ?
C1B C5 Ru1 70.0(7) . . ?
C1B C5 C1E 118.4(15) . . ?
C1E C5 Ru1 126.7(11) . . ?
C6 C5 Ru1 71.1(8) . . ?
C6 C5 C1B 118.0(14) . . ?
C6 C5 C1E 123.5(15) . . ?
Ru1 C6 H6 130.8 . . ?
C1A C6 Ru1 69.0(7) . . ?
C1A C6 H6 120.4 . . ?
C5 C6 Ru1 72.4(8) . . ?
C5 C6 C1A 119.2(14) . . ?
C5 C6 H6 120.4 . . ?
C1E C9 H9A 109.5 . . ?
C1E C9 H9B 109.5 . . ?
C1E C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1E C10 H10A 109.5 . . ?
C1E C10 H10B 109.5 . . ?
C1E C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C13 119(2) . . ?
O2 C12 C17 123(3) . . ?
C17 C12 C13 118(2) . . ?
O1 C13 C12 113(3) . . ?
C14 C13 O1 123(3) . . ?
C14 C13 C12 124(2) . . ?
C13 C14 H14 121.6 . . ?
C13 C14 C15 117(3) . . ?
C15 C14 H14 121.6 . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 123(2) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 119.4(18) . . ?
C15 C16 C18 118.9(19) . . ?
C17 C16 C18 121.6(17) . . ?
C12 C17 C16 119(2) . . ?
C12 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C16 C18 H18 116.9 . . ?
C19 C18 C16 126.2(16) . . ?
C19 C18 H18 116.9 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(15) . . ?
C20 C19 H19 119.5 . . ?
O3 C20 C19 118.4(14) . . ?
O3 C20 C21 127.2(15) . . ?
C21 C20 C19 114.4(14) . . ?
C20 C21 H21 117.0 . . ?
C22 C21 C20 126.0(14) . . ?
C22 C21 H21 117.0 . . ?
O4 C22 C21 124.9(14) . . ?
O4 C22 C23 117.1(15) . . ?
C21 C22 C23 118.0(14) . . ?
C22 C23 H23 117.3 . . ?
C24 C23 C22 125.5(15) . . ?
C24 C23 H23 117.3 . . ?
C23 C24 H24 116.0 . . ?
C23 C24 C25 128.0(16) . . ?
C25 C24 H24 116.0 . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C25 C24 118.7(12) . . ?
C26 C25 C24 121.2(12) . . ?
C26 C25 C30 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
O6 C27 C26 132(2) . . ?
O6 C27 C28 108(2) . . ?
O5 C28 C27 121.2(15) . . ?
O5 C28 C29 118.8(15) . . ?
C29 C28 C27 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 O6A 124.8(16) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 O6A 115.1(16) . . ?
N1 C32 H32 117.9 . . ?
N1 C32 C33 124.2(13) . . ?
C33 C32 H32 117.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(14) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C35 118.0(13) . . ?
C33 C34 C37 125.1(13) . . ?
C35 C34 C37 116.9(12) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(13) . . ?
C36 C35 H35 120.1 . . ?
N1 C36 C35 123.5(13) . . ?
N1 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C34 C37 H37A 109.1 . . ?
C34 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C34 112.6(11) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
N2 C38 C37 110.2(12) . . ?
N2 C38 H38A 109.6 . . ?
N2 C38 H38B 109.6 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
O8 C39 N2 119.5(12) . . ?
O8 C39 C40 122.4(14) . . ?
N2 C39 C40 118.1(13) . . ?
C41 C40 C39 120.7(13) . . ?
C41 C40 C49 120.0(12) . . ?
C49 C40 C39 119.2(13) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.5(13) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.9(13) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 122.0(12) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 C45 124.2(12) . . ?
C43 C44 C49 119.8(12) . . ?
C49 C44 C45 115.9(12) . . ?
N3 C45 C44 116.5(12) . . ?
C46 C45 N3 121.5(12) . . ?
C46 C45 C44 122.0(12) . . ?
C45 C46 C47 119.7(13) . . ?
C45 C46 C51 121.6(11) . . ?
C47 C46 C51 118.7(13) . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(14) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C50 118.1(13) . . ?
C49 C48 C47 119.3(12) . . ?
C49 C48 C50 122.5(13) . . ?
C44 C49 C40 117.7(12) . . ?
C48 C49 C40 119.8(12) . . ?
C48 C49 C44 122.4(12) . . ?
O7 C50 N2 120.3(11) . . ?
O7 C50 C48 124.3(13) . . ?
N2 C50 C48 115.3(12) . . ?
N4 C51 C46 113.3(11) . . ?
N4 C51 H51A 108.9 . . ?
N4 C51 H51B 108.9 . . ?
C46 C51 H51A 108.9 . . ?
C46 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
N3 C52 H52A 108.8 . . ?
N3 C52 H52B 108.8 . . ?
N4 C52 N3 114.0(11) . . ?
N4 C52 H52A 108.8 . . ?
N4 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
N3 C53 H53A 109.1 . . ?
N3 C53 H53B 109.1 . . ?
N3 C53 C54 112.4(12) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C55 C54 C53 118.1(14) . . ?
C64 C54 C53 124.1(14) . . ?
C64 C54 C55 117.8(15) . . ?
C54 C55 H55 118.6 . . ?
C56 C55 C54 122.8(14) . . ?
C56 C55 H55 118.6 . . ?
C55 C56 C57 120.3(13) . . ?
C55 C56 C58 119.1(13) . . ?
C58 C56 C57 120.5(13) . . ?
O10 C57 N5 119.5(14) . . ?
O10 C57 C56 123.8(15) . . ?
N5 C57 C56 116.3(13) . . ?
C56 C58 C63 119.8(13) . . ?
C59 C58 C56 120.2(14) . . ?
C59 C58 C63 120.0(13) . . ?
C58 C59 C65 120.8(14) . . ?
C60 C59 C58 119.7(14) . . ?
C60 C59 C65 119.5(14) . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C61 119.1(15) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 118.6 . . ?
C62 C61 C60 122.7(15) . . ?
C62 C61 H61 118.6 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 119.9(15) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 118.5(14) . . ?
C62 C63 C64 124.4(14) . . ?
C64 C63 C58 117.0(13) . . ?
N4 C64 C63 115.5(14) . . ?
C54 C64 N4 121.3(15) . . ?
C54 C64 C63 123.0(15) . . ?
O9 C65 N5 120.7(14) . . ?
O9 C65 C59 122.3(14) . . ?
N5 C65 C59 117.0(13) . . ?
N5 C66 H66A 109.8 . . ?
N5 C66 H66B 109.8 . . ?
N5 C66 C67 109.2(10) . . ?
H66A C66 H66B 108.3 . . ?
C67 C66 H66A 109.8 . . ?
C67 C66 H66B 109.8 . . ?
C66 C67 H67A 109.0 . . ?
C66 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C68 C67 C66 113.1(11) . . ?
C68 C67 H67A 109.0 . . ?
C68 C67 H67B 109.0 . . ?
C69 C68 C67 119.7(11) . . ?
C69 C68 C72 113.8(13) . . ?
C72 C68 C67 126.2(11) . . ?
C68 C69 H69 118.6 . . ?
C70 C69 C68 122.9(12) . . ?
C70 C69 H69 118.6 . . ?
N6 C70 C69 121.1(11) . . ?
N6 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
N6 C71 H71 118.9 . . ?
C72 C71 N6 122.2(12) . . ?
C72 C71 H71 118.9 . . ?
C68 C72 H72 118.7 . . ?
C71 C72 C68 122.6(12) . . ?
C71 C72 H72 118.7 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
C73 C74 Ru2 127.8(12) . . ?
C75 C74 Ru2 68.5(8) . . ?
C75 C74 C73 123.5(16) . . ?
C79 C74 Ru2 69.6(7) . . ?
C79 C74 C73 118.7(16) . . ?
C79 C74 C75 117.5(16) . . ?
Ru2 C75 H75 127.7 . . ?
C74 C75 Ru2 72.5(8) . . ?
C74 C75 H75 120.5 . . ?
C74 C75 C76 118.9(15) . . ?
C76 C75 Ru2 71.3(9) . . ?
C76 C75 H75 120.5 . . ?
Ru2 C76 H76 129.4 . . ?
C75 C76 Ru2 69.4(8) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 Ru2 74.4(12) . . ?
C77 C76 C75 121.3(18) . . ?
C77 C76 H76 119.3 . . ?
C76 C77 Ru2 70.6(11) . . ?
C76 C77 C78 121(2) . . ?
C76 C77 C80 124.5(18) . . ?
C78 C77 Ru2 69.7(10) . . ?
C78 C77 C80 113.7(18) . . ?
C80 C77 Ru2 125.2(15) . . ?
Ru2 C78 H78 129.3 . . ?
C77 C78 Ru2 73.1(10) . . ?
C77 C78 H78 119.5 . . ?
C77 C78 C79 121.1(17) . . ?
C79 C78 Ru2 70.6(8) . . ?
C79 C78 H78 119.5 . . ?
Ru2 C79 H79 128.5 . . ?
C74 C79 Ru2 72.3(7) . . ?
C74 C79 H79 120.1 . . ?
C78 C79 Ru2 71.3(8) . . ?
C78 C79 C74 119.8(15) . . ?
C78 C79 H79 120.1 . . ?
C77 C80 H80 107.0 . . ?
C81 C80 C77 114.7(18) . . ?
C81 C80 H80 107.0 . . ?
C81 C80 C82 119(2) . . ?
C82 C80 C77 101.7(18) . . ?
C82 C80 H80 107.0 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O12 C83 H83A 109.5 . . ?
O12 C83 H83B 109.5 . . ?
O12 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O12 C84 C85 116.2(13) . . ?
O12 C84 C89 125.0(15) . . ?
C85 C84 C89 118.8(14) . . ?
C84 C85 O11 119.0(13) . . ?
C84 C85 C86 121.5(14) . . ?
C86 C85 O11 119.5(15) . . ?
C85 C86 H86 120.8 . . ?
C85 C86 C87 118.4(15) . . ?
C87 C86 H86 120.8 . . ?
C86 C87 H87 118.9 . . ?
C88 C87 C86 122.1(14) . . ?
C88 C87 H87 118.9 . . ?
C87 C88 C89 118.3(13) . . ?
C87 C88 C90 123.2(12) . . ?
C89 C88 C90 118.4(13) . . ?
C84 C89 H89 119.6 . . ?
C88 C89 C84 120.8(15) . . ?
C88 C89 H89 119.6 . . ?
C88 C90 H90 116.6 . . ?
C91 C90 C88 126.9(14) . . ?
C91 C90 H90 116.6 . . ?
C90 C91 C92 120.8(15) . . ?
O13 C92 C91 118.4(13) . . ?
O13 C92 C93 125.0(12) . . ?
C93 C92 C91 116.6(14) . . ?
C92 C93 H93 117.0 . . ?
C92 C93 C94 126.0(15) . . ?
C94 C93 H93 117.0 . . ?
O14 C94 C93 126.1(14) . . ?
O14 C94 C95 117.0(13) . . ?
C93 C94 C95 116.9(15) . . ?
C94 C95 H95 119.2 . . ?
C96 C95 C94 121.6(15) . . ?
C96 C95 H95 119.2 . . ?
C95 C96 H96A 116.5 . . ?
C95 C96 H96 120.3 . . ?
C95 C96 C97 126.9(15) . . ?
C95 C96 C97A 119(3) . . ?
C97 C96 H96A 116.5 . . ?
C97A C96 H96 120.3 . . ?
C27 O6 C31 108(3) . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 O6A C31A 117(2) . . ?
O6A C31A H31D 109.5 . . ?
O6A C31A H31E 109.5 . . ?
O6A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C99 O15 C103 114(2) . . ?
C101 O15B C1F 120(4) . . ?
C100 O16 H16 109.5 . . ?
O15B C1F H1FA 109.5 . . ?
O15B C1F H1FB 109.5 . . ?
O15B C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
O15 C99 C100 111.3(16) . . ?
O15 C99 C98 128.4(16) . . ?
C100 C99 C98 120.0 . . ?
O16 C100 C99 121.1(14) . . ?
O16 C100 C101 118.9(14) . . ?
C101 C100 C99 120.0 . . ?
O15B C101 C100 114(2) . . ?
O15B C101 C102 126(2) . . ?
C100 C101 C102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C97 C102 C101 120.0 . . ?
C97 C102 H102 120.0 . . ?
C102 C97 C96 122.8(14) . . ?
C102 C97 C98 120.0 . . ?
C98 C97 C96 117.1(14) . . ?
C99 C98 H98 120.0 . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H98 120.0 . . ?
O15 C103 H10D 109.5 . . ?
O15 C103 H10E 109.5 . . ?
O15 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C99A O15A C03L 108(3) . . ?
C8 O16A H16A 109.5 . . ?
C7 C4 H4 119.9 . . ?
C7 C4 C8 120.2 . . ?
C8 C4 H4 119.9 . . ?
C4 C7 H7 120.0 . . ?
C4 C7 C97A 119.9 . . ?
C97A C7 H7 120.0 . . ?
O16A C8 C4 121.1 . . ?
O16A C8 C99A 119.0 . . ?
C99A C8 C4 120.0 . . ?
C7 C97A C96 120(4) . . ?
C98A C97A C96 121(4) . . ?
C98A C97A C7 119.0 . . ?
C97A C98A H98A 119.6 . . ?
C99A C98A C97A 120.9 . . ?
C99A C98A H98A 119.6 . . ?
C8 C99A O15A 117(3) . . ?
C8 C99A C98A 120.1 . . ?
C98A C99A O15A 123(3) . . ?
O20 S2 C105 102.6 . . ?
O21 S2 O20 115.7 . . ?
O21 S2 O22 115.4 . . ?
O21 S2 C105 102.3 . . ?
O22 S2 O20 115.4 . . ?
O22 S2 C105 102.4 . . ?
F5 C105 S2 111.8 . . ?
F6 C105 S2 111.9 . . ?
F6 C105 F5 106.8 . . ?
F4 C105 S2 110.9(8) . . ?
F4 C105 F5 114.1(9) . . ?
F4 C105 F6 100.9(10) . . ?
O20A S2A C3 102.5 . . ?
O21A S2A O20A 115.6 . . ?
O21A S2A C3 102.4 . . ?
O22A S2A O20A 115.5 . . ?
O22A S2A O21A 115.4 . . ?
O22A S2A C3 102.5 . . ?
F4 C3 S2A 111.9 . . ?
F4 C3 F5A 107.0 . . ?
F5A C3 S2A 111.8 . . ?
F6A C3 S2A 112.0 . . ?
F6A C3 F4 106.9 . . ?
F6A C3 F5A 106.9 . . ?
O17 S1 C104 102.2 . . ?
O18 S1 O17 115.6 . . ?
O18 S1 O19 115.6 . . ?
O18 S1 C104 102.5 . . ?
O19 S1 O17 115.4 . . ?
O19 S1 C104 102.5 . . ?
F1 C104 S1 111.7 . . ?
F1 C104 F2 107.0 . . ?
F1 C104 F3 107.1 . . ?
F2 C104 S1 111.9 . . ?
F2 C104 F3 106.8 . . ?
F3 C104 S1 112.0 . . ?
O17A S1A C2 102.3 . . ?
O18A S1A O17A 115.5 . . ?
O18A S1A C2 102.6 . . ?
O19A S1A O17A 115.4 . . ?
O19A S1A O18A 115.5 . . ?
O19A S1A C2 102.5 . . ?
F1A C2 S1A 111.8 . . ?
F1A C2 F2A 107.0 . . ?
F2A C2 S1A 112.1 . . ?
F3A C2 S1A 112.0 . . ?
F3A C2 F1A 106.9 . . ?
F3A C2 F2A 106.9 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 3 0 7.557
-1 -3 1 8.392
1 0 1 3.481
2 0 1 6.110
-2 1 1 7.390
1 2 1 5.418
0 -2 2 7.177
1 0 2 5.111
2 0 2 6.974
-1 1 2 6.376
0 1 2 4.972
1 1 2 5.241
3 1 2 9.451
2 2 2 7.783
0 -1 3 7.805
1 0 3 7.169
2 0 3 8.441
0 1 3 7.151
1 1 3 7.150
2 1 3 8.360
2 2 3 8.942
0 1 4 9.434

_platon_squeeze_details          
;
TITL test3 in P-1
CELL   14.8532   18.9099   19.3296     80.70     78.22     84.01
SPGR P-1
# Solvent Accessible Volume =       539
# Electrons Found in S.A.V. =       154
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.439 0.891 0.018 !       3.26 eA-3
Q102 0.686 0.954 0.068 !       3.26 eA-3
Q103 0.224 0.944 0.049 !       3.10 eA-3
Q104 0.725 0.588 0.457 !       2.73 eA-3
Q105 0.413 0.472 0.455 !       2.73 eA-3
C106 0.393 0.519 0.438 !       2.72 eA-3
C107 0.402 0.901 0.061 !       2.71 eA-3
C108 0.494 0.984 0.062 !       2.67 eA-3
C109 0.688 0.563 0.474 !       2.60 eA-3
Q110 0.445 0.548 0.432 !       2.35 eA-3
C111 0.642 0.639 0.468 !       2.27 eA-3
Q112 0.611 0.986 0.107 !       2.20 eA-3
C113 0.497 0.105 0.187 !       2.10 eA-3
Q114 0.572 0.081 0.158 !       2.01 eA-3
C115 0.733 0.974 0.017 !       1.96 eA-3
Q116 0.488 0.462 0.469 !       1.94 eA-3
Q117 0.503 0.140 0.197 !       1.86 eA-3
C118 0.510 0.020 0.092 !       1.70 eA-3
Q119 0.455 0.674 0.410 !       1.60 eA-3
Q120 0.439 0.128 0.215 !       1.59 eA-3
Q121 0.559 0.118 0.187 !       1.55 eA-3
Q122 0.476 0.128 0.140 !       1.51 eA-3
Q123 0.472 0.987 0.108 !       1.47 eA-3
Q124 0.623 0.135 0.001 !       1.46 eA-3
Q125 0.007 0.297 0.122 !       1.42 eA-3
Q126 0.472 0.617 0.413 !       1.42 eA-3
Q127 0.922 0.286 0.437 !       1.41 eA-3
Q128 0.358 0.934 0.076 !       1.36 eA-3
C129 0.594 0.047 0.004 !       1.35 eA-3
C130 0.375 0.433 0.499 !       1.33 eA-3
Q131 0.386 0.392 0.485 !       1.33 eA-3
Q132 0.450 0.102 0.238 !       1.32 eA-3
Q133 0.095 0.280 0.140 !       1.32 eA-3
Q134 0.891 0.222 0.479 !       1.30 eA-3
Q135 0.344 0.900 0.097 !       1.29 eA-3
C136 0.340 0.470 0.450 !       1.28 eA-3
C137 0.466 0.580 0.479 !       1.27 eA-3
Q138 0.643 0.456 0.489 !       1.26 eA-3
Q139 0.270 0.896 0.455 !       1.26 eA-3
Q140 0.175 0.172 0.111 !       1.25 eA-3
Q141 0.172 0.237 0.088 !       1.24 eA-3
C142 0.531 0.608 0.486 !       1.24 eA-3
Q143 0.566 0.938 0.052 !       1.23 eA-3
Q144 0.227 0.067 0.201 !       1.20 eA-3
Q145 0.608 0.583 0.468 !       1.19 eA-3
Q146 0.546 0.535 0.468 !       1.19 eA-3
Q147 0.263 0.010 0.265 !       1.19 eA-3
C148 0.561 0.999 0.059 !       1.19 eA-3
Q149 0.953 0.320 0.375 !       1.18 eA-3
Q150 0.627 0.520 0.473 !       1.17 eA-3
C151 0.558 0.050 0.116 !       1.17 eA-3
Q152 0.187 0.737 0.483 !       1.16 eA-3
Q153 0.156 0.421 0.043 !       1.16 eA-3
Q154 0.302 0.281 0.094 !       1.15 eA-3
Q155 0.485 0.179 0.183 !       1.15 eA-3
Q156 0.547 0.501 0.438 !       1.14 eA-3
C157 0.691 0.012 0.019 !       1.14 eA-3
C158 0.345 0.502 0.485 !       1.14 eA-3
Q159 0.205 0.067-0.007 !       1.14 eA-3
Q160 0.421 0.990 0.060 !       1.13 eA-3
Q161 0.314 0.266 0.407 !       1.13 eA-3
Q162 0.256 0.857 0.286 !       1.13 eA-3
C163 0.417 0.623 0.444 !       1.12 eA-3
Q164 0.031 0.234 0.379 !       1.11 eA-3
Q165 0.532 0.134 0.086 !       1.11 eA-3
Q166 0.266 0.990 0.191 !       1.10 eA-3
Q167 0.963 0.295 0.393 !       1.10 eA-3
Q168 0.605 0.944 0.078 !       1.10 eA-3
Q169 0.689 0.674 0.419 !       1.09 eA-3
C170 0.468 0.934 0.034 !       1.09 eA-3
Q171 0.126 0.805 0.299 !       1.08 eA-3
Q172 0.423 0.049 0.109 !       1.08 eA-3
Q173 0.614 0.105 0.142 !       1.08 eA-3
Q174 0.019 0.980 0.121 !       1.08 eA-3
Q175 0.795 0.250 0.125 !       1.06 eA-3
Q176 0.592 0.565 0.439 !       1.06 eA-3
Q177 0.460 0.359 0.506 !       1.05 eA-3
Q178 0.769 0.550 0.480 !       1.05 eA-3
Q179 0.191 0.998 0.016 !       1.05 eA-3
Q180 0.934 0.573 0.203 !       1.05 eA-3
Q181 0.154 0.347-0.004 !       1.05 eA-3
Q182 0.441 1.003 0.095 !       1.04 eA-3
Q183 0.114 0.327 0.058 !       1.04 eA-3
Q184 0.890 0.331 0.405 !       1.04 eA-3
Q185 0.581 0.630 0.438 !       1.04 eA-3
Q186 0.296 0.891 0.032 !       1.04 eA-3
Q187 0.232 0.685 0.452 !       1.03 eA-3
Q188 0.893 0.373 0.488 !       1.03 eA-3
Q189 0.777 0.312 0.128 !       1.03 eA-3
Q190 0.053 0.341 0.098 !       1.03 eA-3
Q191 0.534 0.624 0.377 !       1.03 eA-3
Q192 0.212 0.292 0.076 !       1.02 eA-3
Q193 0.185 0.052 0.222 !       1.02 eA-3
Q194 0.979 0.201 0.502 !       1.02 eA-3
Q195 0.145 0.924 0.320 !       1.02 eA-3
C196 0.504 0.047 0.129 !       1.01 eA-3
Q197 0.109 0.145 0.205 !       1.01 eA-3
Q198 0.773 0.639 0.425 !       1.01 eA-3
Q199 0.141 0.901 0.265 !       1.01 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.076 0.776 0.292 9 1 ' '
2 0.118 0.510 0.927 8 0 ' '
3 0.229 0.635 0.930 16 1 ' '
4 0.500 0.000 0.000 249 89 ' '
5 0.500 0.500 0.500 199 58 ' '
6 0.490 0.266 0.139 12 2 ' '
7 0.510 0.734 0.861 12 2 ' '
8 0.770 0.365 0.070 16 1 ' '
9 0.882 0.490 0.073 8 0 ' '
10 0.924 0.224 0.708 8 1 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_TB_Ru_Cur           
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The structure model presented was obtained from the best available 
diffractiondata given the intriniscally poor quality of the crystals. We 
present the structural model to show atomic connectivity only and direct the
 reader to the text and suppprting information, where supporting methods 
provide more reliable indications of the bulk formulation. While the 
structure model shows good agreement with the structure expected by supporting 
methods, we do not advise drawing strong conclusions regarding bond length 
and angle data. For more detail on the specific refinement strategies and 
limitations of this data we direct the reader to the experimental section 
(ESI) and the _refine_special_details section of the cif.
;
