# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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).
# 
# 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_mw309_s_a
_database_code_depnum_ccdc_archive 'CCDC 1863155'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_audit_creation_date             2018-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 N2 S3'
_chemical_formula_sum            'C6 H4 N2 S3'
_chemical_formula_weight         200.29
_chemical_absolute_configuration ?
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   5.1947(7)
_cell_length_b                   13.717(2)
_cell_length_c                   10.9339(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.100(5)
_cell_angle_gamma                90
_cell_volume                     778.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6699
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.329
_cell_measurement_theta_min      2.970
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1442 before and 0.0514 after correction. The Ratio of minimum to maximum transmission is 0.8798. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.401
_exptl_crystal_size_min          0.201
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6801
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.926
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                1813
_reflns_number_total             1822
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.08(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.055
_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)+(0.0650P)²+0.1821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0879
_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:
 C2(H2), C3(H3), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 0.20405(14) 0.56028(6) 0.49849(8) 0.0161(2) Uani 1 1 d . . . . .
S2 S 0.64425(13) 0.71090(5) 0.53929(7) 0.0137(2) Uani 1 1 d . . . . .
S3 S 0.60616(13) 0.40328(5) 0.46666(8) 0.0147(2) Uani 1 1 d . . . . .
N1 N 0.2645(5) 0.69095(19) 0.6789(3) 0.0137(5) Uani 1 1 d . . . . .
N2 N 0.5404(6) 0.5465(2) 0.3170(3) 0.0160(6) Uani 1 1 d . . . . .
C1 C 0.3636(6) 0.6547(2) 0.5813(3) 0.0115(5) Uani 1 1 d . . . . .
C2 C 0.4160(6) 0.7670(2) 0.7246(3) 0.0142(6) Uani 1 1 d . . . . .
H2 H 0.373198 0.802683 0.795154 0.017 Uiso 1 1 calc R . . . .
C3 C 0.6288(6) 0.7878(2) 0.6632(3) 0.0140(6) Uani 1 1 d . . . . .
H3 H 0.750881 0.837189 0.685058 0.017 Uiso 1 1 calc R . . . .
C4 C 0.4572(6) 0.5101(2) 0.4175(3) 0.0127(5) Uani 1 1 d . . . . .
C5 C 0.7337(6) 0.4889(2) 0.2757(3) 0.0153(6) Uani 1 1 d . . . . .
H5 H 0.819434 0.504482 0.203697 0.018 Uiso 1 1 calc R . . . .
C6 C 0.7960(7) 0.4081(2) 0.3436(3) 0.0144(6) Uani 1 1 d . . . . .
H6 H 0.924485 0.361733 0.325473 0.017 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
S1 C1 1.762(3) . ?
S1 C4 1.764(3) . ?
S2 C1 1.733(3) . ?
S2 C3 1.722(3) . ?
S3 C4 1.730(3) . ?
S3 C6 1.712(4) . ?
N1 C1 1.308(4) . ?
N1 C2 1.384(4) . ?
N2 C4 1.301(4) . ?
N2 C5 1.373(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(4) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.363(5) . ?
C6 H6 0.9500 . ?

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 S1 C4 101.66(14) . . ?
C3 S2 C1 89.33(15) . . ?
C6 S3 C4 89.44(15) . . ?
C1 N1 C2 109.9(3) . . ?
C4 N2 C5 109.8(3) . . ?
S2 C1 S1 124.76(18) . . ?
N1 C1 S1 120.3(2) . . ?
N1 C1 S2 114.9(2) . . ?
N1 C2 H2 121.9 . . ?
C3 C2 N1 116.3(3) . . ?
C3 C2 H2 121.9 . . ?
S2 C3 H3 125.2 . . ?
C2 C3 S2 109.6(2) . . ?
C2 C3 H3 125.2 . . ?
S3 C4 S1 120.48(18) . . ?
N2 C4 S1 124.4(3) . . ?
N2 C4 S3 115.1(2) . . ?
N2 C5 H5 121.8 . . ?
C6 C5 N2 116.5(3) . . ?
C6 C5 H5 121.8 . . ?
S3 C6 H6 125.4 . . ?
C5 C6 S3 109.2(2) . . ?
C5 C6 H6 125.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mw305_a
_database_code_depnum_ccdc_archive 'CCDC 1863158'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_audit_creation_date             2018-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1

# start Validation Reply Form
_vrf_PLAT413_mw297_p             
;
PROBLEM: Short Inter XH3 .. XHn     H14      ..H46E             1.97 Ang.  
RESPONSE: Disordered solvent molecule occupying void space.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 N6 O4 Ru S6, 2(F6 P)'
_chemical_formula_sum            'C16 H14 F12 N6 O4 P2 Ru S6'
_chemical_formula_weight         937.70
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.7488(10)
_cell_length_b                   10.2530(6)
_cell_length_c                   18.1104(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2924.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.317
_cell_measurement_theta_min      2.595
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker, 2014/5) was used for absorption correction. wR2(int) was 0.0525 before and 0.0346 after correction. The Ratio of minimum to maximum transmission is 0.8875. The Ι/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3201
_reflns_number_total             3639
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.042
_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)+(0.0349P)²+0.8648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C1(H1), C2(H2), C5(H5)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.500000 0.500000 0.500000 0.00589(6) Uani 1 2 d S T P . .
S1 S 0.69970(2) 0.66176(4) 0.46623(2) 0.00947(9) Uani 1 1 d . . . . .
S3 S 0.60091(3) 0.89875(4) 0.42227(2) 0.01327(10) Uani 1 1 d . . . . .
S2 S 0.75936(3) 0.56096(5) 0.61065(2) 0.01456(10) Uani 1 1 d . . . . .
P1 P 0.92136(3) 0.32135(5) 0.71740(2) 0.01110(10) Uani 1 1 d . . . . .
F4 F 0.88341(7) 0.46739(11) 0.71132(6) 0.0177(2) Uani 1 1 d . . . . .
F3 F 0.82866(7) 0.26816(11) 0.73790(6) 0.0202(2) Uani 1 1 d . . . . .
F6 F 0.95908(7) 0.17797(11) 0.72367(6) 0.0215(2) Uani 1 1 d . . . . .
F2 F 0.90182(8) 0.30036(12) 0.63128(6) 0.0247(3) Uani 1 1 d . . . . .
F1 F 0.94080(7) 0.34584(11) 0.80305(6) 0.0197(2) Uani 1 1 d . . . . .
F5 F 1.01356(7) 0.37761(11) 0.69637(6) 0.0199(2) Uani 1 1 d . . . . .
O1 O 0.71883(8) 0.57711(13) 0.40589(7) 0.0141(3) Uani 1 1 d . . . . .
O2 O 0.76021(7) 0.76114(12) 0.48564(7) 0.0147(3) Uani 1 1 d . . . . .
N2 N 0.52654(9) 0.68854(14) 0.46424(7) 0.0078(3) Uani 1 1 d . . . . .
N3 N 0.43402(9) 0.58428(14) 0.58295(8) 0.0097(3) Uani 1 1 d . . . . .
C6 C 0.46399(10) 0.77931(17) 0.45014(9) 0.0104(3) Uani 1 1 d . . . . .
H6 H 0.405347 0.761431 0.457136 0.013 Uiso 1 1 calc R . . . .
C7 C 0.39502(10) 0.63207(17) 0.62783(9) 0.0110(3) Uani 1 1 d . . . . .
C1 C 0.61679(11) 0.45543(18) 0.63357(9) 0.0116(3) Uani 1 1 d . . . . .
H1 H 0.571508 0.410384 0.657033 0.014 Uiso 1 1 calc R . . . .
C2 C 0.69398(11) 0.47008(19) 0.66524(10) 0.0148(3) Uani 1 1 d . . . . .
H2 H 0.709666 0.434472 0.711711 0.018 Uiso 1 1 calc R . . . .
C4 C 0.60182(10) 0.74146(17) 0.45262(9) 0.0095(3) Uani 1 1 d . . . . .
C8 C 0.34076(11) 0.68903(18) 0.68422(10) 0.0153(4) Uani 1 1 d . . . . .
H8A H 0.326527 0.778848 0.670464 0.023 Uiso 1 1 calc GR . . . .
H8B H 0.370663 0.688975 0.731673 0.023 Uiso 1 1 calc GR . . . .
H8C H 0.288524 0.637647 0.688521 0.023 Uiso 1 1 calc GR . . . .
C5 C 0.49279(11) 0.89612(18) 0.42549(10) 0.0133(3) Uani 1 1 d . . . . .
H5 H 0.457359 0.967119 0.411818 0.016 Uiso 1 1 calc R . . . .
C3 C 0.68040(10) 0.57178(17) 0.54710(9) 0.0101(3) Uani 1 1 d . . . . .
N1 N 0.60891(9) 0.51117(14) 0.56433(8) 0.0089(3) Uani 1 1 d . . . . .


_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 N2 2.0811(14) . ?
Ru1 N2 2.0811(14) 5_666 ?
Ru1 N3 2.0206(14) . ?
Ru1 N3 2.0206(14) 5_666 ?
Ru1 N1 2.0766(14) . ?
Ru1 N1 2.0766(14) 5_666 ?
S1 O1 1.4277(13) . ?
S1 O2 1.4387(13) . ?
S1 C4 1.7621(17) . ?
S1 C3 1.7575(17) . ?
S3 C4 1.7038(18) . ?
S3 C5 1.7040(17) . ?
S2 C2 1.7048(19) . ?
S2 C3 1.6979(16) . ?
P1 F4 1.6159(12) . ?
P1 F3 1.6021(11) . ?
P1 F6 1.5896(12) . ?
P1 F2 1.6043(11) . ?
P1 F1 1.6008(11) . ?
P1 F5 1.6082(11) . ?
N2 C6 1.379(2) . ?
N2 C4 1.321(2) . ?
N3 C7 1.130(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.356(2) . ?
C7 C8 1.454(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.353(2) . ?
C1 N1 1.384(2) . ?
C2 H2 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5 0.9500 . ?
C3 N1 1.323(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N2 180.0 5_666 . ?
N3 Ru1 N2 86.41(5) . . ?
N3 Ru1 N2 86.41(5) 5_666 5_666 ?
N3 Ru1 N2 93.59(5) 5_666 . ?
N3 Ru1 N2 93.59(5) . 5_666 ?
N3 Ru1 N3 180.0 5_666 . ?
N3 Ru1 N1 90.91(5) . 5_666 ?
N3 Ru1 N1 89.09(5) 5_666 5_666 ?
N3 Ru1 N1 90.91(5) 5_666 . ?
N3 Ru1 N1 89.09(5) . . ?
N1 Ru1 N2 87.56(5) . . ?
N1 Ru1 N2 87.56(5) 5_666 5_666 ?
N1 Ru1 N2 92.44(5) 5_666 . ?
N1 Ru1 N2 92.44(5) . 5_666 ?
N1 Ru1 N1 180.0 . 5_666 ?
O1 S1 O2 118.54(8) . . ?
O1 S1 C4 111.07(8) . . ?
O1 S1 C3 110.81(8) . . ?
O2 S1 C4 106.57(8) . . ?
O2 S1 C3 106.42(8) . . ?
C3 S1 C4 102.05(8) . . ?
C4 S3 C5 88.99(9) . . ?
C3 S2 C2 89.22(9) . . ?
F3 P1 F4 89.67(6) . . ?
F3 P1 F2 90.28(6) . . ?
F3 P1 F5 178.81(7) . . ?
F6 P1 F4 179.69(7) . . ?
F6 P1 F3 90.53(6) . . ?
F6 P1 F2 90.97(7) . . ?
F6 P1 F1 90.26(6) . . ?
F6 P1 F5 90.64(6) . . ?
F2 P1 F4 89.26(6) . . ?
F2 P1 F5 89.49(6) . . ?
F1 P1 F4 89.51(6) . . ?
F1 P1 F3 90.18(6) . . ?
F1 P1 F2 178.68(7) . . ?
F1 P1 F5 90.03(6) . . ?
F5 P1 F4 89.17(6) . . ?
C6 N2 Ru1 122.75(11) . . ?
C4 N2 Ru1 127.70(12) . . ?
C4 N2 C6 109.54(14) . . ?
C7 N3 Ru1 177.80(14) . . ?
N2 C6 H6 122.6 . . ?
C5 C6 N2 114.71(15) . . ?
C5 C6 H6 122.6 . . ?
N3 C7 C8 176.73(18) . . ?
C2 C1 H1 122.6 . . ?
C2 C1 N1 114.78(16) . . ?
N1 C1 H1 122.6 . . ?
S2 C2 H2 124.5 . . ?
C1 C2 S2 110.95(14) . . ?
C1 C2 H2 124.5 . . ?
S3 C4 S1 119.43(9) . . ?
N2 C4 S1 124.92(13) . . ?
N2 C4 S3 115.64(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S3 C5 H5 124.5 . . ?
C6 C5 S3 111.07(13) . . ?
C6 C5 H5 124.5 . . ?
S2 C3 S1 118.19(9) . . ?
N1 C3 S1 126.17(12) . . ?
N1 C3 S2 115.64(13) . . ?
C1 N1 Ru1 124.04(11) . . ?
C3 N1 Ru1 126.61(12) . . ?
C3 N1 C1 109.35(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mw308_p_a
_database_code_depnum_ccdc_archive 'CCDC 1863156'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_audit_creation_date             2018-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 N2 O2 S3'
_chemical_formula_sum            'C6 H4 N2 O2 S3'
_chemical_formula_weight         232.29
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   5.6977(6)
_cell_length_b                   21.813(2)
_cell_length_c                   7.5732(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.635(5)
_cell_angle_gamma                90
_cell_volume                     874.93(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7745
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1152 before and 0.0257 after correction. The Ratio of minimum to maximum transmission is 0.9379. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8655
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.229
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2111
_reflns_number_total             2147
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.079
_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)+(0.0265P)²+0.5758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0569
_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:
 C3(H3), C2(H2), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 0.60378(5) 0.60413(2) 0.24943(4) 0.01042(8) Uani 1 1 d . . . . .
S2 S 0.34255(5) 0.57288(2) 0.52076(4) 0.01242(8) Uani 1 1 d . . . . .
S3 S 0.98364(6) 0.69709(2) 0.22605(5) 0.01741(9) Uani 1 1 d . . . . .
O1 O 0.78887(16) 0.56728(4) 0.21031(12) 0.01399(17) Uani 1 1 d . . . . .
O2 O 0.34136(16) 0.60059(4) 0.12687(12) 0.01461(18) Uani 1 1 d . . . . .
N1 N 0.8282(2) 0.58561(5) 0.62805(15) 0.0146(2) Uani 1 1 d . . . . .
N2 N 0.5838(2) 0.72719(5) 0.29182(17) 0.0188(2) Uani 1 1 d . . . . .
C1 C 0.6149(2) 0.58817(5) 0.48064(16) 0.0113(2) Uani 1 1 d . . . . .
C3 C 0.7754(2) 0.57018(6) 0.78584(17) 0.0155(2) Uani 1 1 d . . . . .
H3 H 0.903861 0.565809 0.908099 0.019 Uiso 1 1 calc R . . . .
C4 C 0.7085(2) 0.68075(5) 0.26036(16) 0.0124(2) Uani 1 1 d . . . . .
C2 C 0.5242(2) 0.56155(6) 0.75449(17) 0.0140(2) Uani 1 1 d . . . . .
H2 H 0.460441 0.550747 0.849836 0.017 Uiso 1 1 calc R . . . .
C6 C 0.9304(3) 0.77271(6) 0.25411(19) 0.0191(3) Uani 1 1 d . . . . .
H6 H 1.037561 0.805218 0.247103 0.023 Uiso 1 1 calc R . . . .
C5 C 0.7123(3) 0.78026(6) 0.2881(2) 0.0208(3) Uani 1 1 d . . . . .
H5 H 0.653705 0.819481 0.307808 0.025 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
S1 O1 1.4410(9) . ?
S1 O2 1.4421(9) . ?
S1 C1 1.7634(12) . ?
S1 C4 1.7662(12) . ?
S2 C1 1.7201(12) . ?
S2 C2 1.7072(13) . ?
S3 C4 1.7184(12) . ?
S3 C6 1.7046(14) . ?
N1 C1 1.3137(15) . ?
N1 C3 1.3772(16) . ?
N2 C4 1.3087(16) . ?
N2 C5 1.3756(17) . ?
C3 H3 0.9500 . ?
C3 C2 1.3744(17) . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.3685(19) . ?
C5 H5 0.9500 . ?

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
O1 S1 O2 120.10(5) . . ?
O1 S1 C1 109.45(5) . . ?
O1 S1 C4 106.11(6) . . ?
O2 S1 C1 106.12(5) . . ?
O2 S1 C4 109.45(5) . . ?
C1 S1 C4 104.62(5) . . ?
C2 S2 C1 88.26(6) . . ?
C6 S3 C4 88.14(6) . . ?
C1 N1 C3 108.55(11) . . ?
C4 N2 C5 108.58(11) . . ?
S2 C1 S1 120.61(7) . . ?
N1 C1 S1 122.38(9) . . ?
N1 C1 S2 116.98(9) . . ?
N1 C3 H3 122.3 . . ?
C2 C3 N1 115.48(11) . . ?
C2 C3 H3 122.3 . . ?
S3 C4 S1 120.03(7) . . ?
N2 C4 S1 122.98(9) . . ?
N2 C4 S3 116.99(9) . . ?
S2 C2 H2 124.6 . . ?
C3 C2 S2 110.73(9) . . ?
C3 C2 H2 124.6 . . ?
S3 C6 H6 124.6 . . ?
C5 C6 S3 110.83(10) . . ?
C5 C6 H6 124.6 . . ?
N2 C5 H5 122.3 . . ?
C6 C5 N2 115.45(12) . . ?
C6 C5 H5 122.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mw304_p
_database_code_depnum_ccdc_archive 'CCDC 1863157'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_audit_creation_date             2018-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 N6 Ru S9, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C20 H16 Cl4 F12 N6 P2 Ru S9'
_chemical_formula_weight         1161.74
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.740(2)
_cell_length_b                   11.2518(11)
_cell_length_c                   19.1696(19)
_cell_angle_alpha                90
_cell_angle_beta                 110.755(5)
_cell_angle_gamma                90
_cell_volume                     4183.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8705
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1011 before and 0.0423 after correction. The Ratio of minimum to maximum transmission is 0.8235. 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    1.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20380
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.463
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6251
_reflns_number_total             8468
_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.
 
 _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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.020
_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)+(0.0772P)²+26.9675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C11(H11), C8(H8), C1(H1), C7(H7), C2(H2), C12(H12), C18(H18),
 C17(H17), C14(H14), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.23905(3) 0.14960(4) 0.55528(3) 0.02369(15) Uani 1 1 d . . . . .
S1 S 0.17023(9) 0.39417(14) 0.62784(9) 0.0288(4) Uani 1 1 d . . . . .
P1 P -0.01454(9) 0.65448(14) 0.28317(9) 0.0249(4) Uani 1 1 d . . . . .
S2 S 0.08757(9) 0.46198(14) 0.47079(10) 0.0334(4) Uani 1 1 d . . . . .
S3 S 0.31479(10) 0.45449(15) 0.72540(10) 0.0346(4) Uani 1 1 d . . . . .
S4 S 0.28285(10) 0.02657(15) 0.73854(10) 0.0343(4) Uani 1 1 d . . . . .
S5 S 0.36639(10) -0.15638(15) 0.69462(11) 0.0393(4) Uani 1 1 d . . . . .
P2 P 0.50224(9) 0.05617(16) 0.85545(12) 0.0358(4) Uani 1 1 d . . . . .
S9 S 0.35267(10) 0.24207(17) 0.39214(10) 0.0390(4) Uani 1 1 d . . . . .
Cl4 Cl -0.19499(11) 0.27964(16) 0.30618(13) 0.0504(5) Uani 1 1 d . . . . .
S8 S 0.16190(10) -0.13190(17) 0.36485(11) 0.0404(4) Uani 1 1 d . . . . .
S7 S 0.23140(10) 0.09301(18) 0.35870(10) 0.0414(5) Uani 1 1 d . . . . .
S6 S 0.13246(11) 0.01934(16) 0.71423(11) 0.0408(5) Uani 1 1 d . . . . .
Cl3 Cl -0.06439(12) 0.26176(19) 0.43188(12) 0.0553(5) Uani 1 1 d . . . . .
Cl2 Cl 0.74541(13) 0.1242(2) 0.94875(14) 0.0648(6) Uani 1 1 d . . . . .
Cl1 Cl 0.76230(14) 0.0277(4) 1.09344(15) 0.0909(10) Uani 1 1 d . . . . .
F3 F -0.0100(2) 0.6816(4) 0.3670(2) 0.0367(9) Uani 1 1 d . . . . .
F1 F -0.09391(19) 0.6911(4) 0.2518(2) 0.0359(9) Uani 1 1 d . . . . .
F6 F 0.0065(2) 0.7897(3) 0.2745(2) 0.0359(9) Uani 1 1 d . . . . .
F2 F 0.0655(2) 0.6198(4) 0.3147(2) 0.0403(10) Uani 1 1 d . . . . .
F5 F -0.0174(2) 0.6261(4) 0.2003(2) 0.0384(10) Uani 1 1 d . . . . .
F4 F -0.0353(2) 0.5191(3) 0.2922(2) 0.0418(10) Uani 1 1 d . . . . .
F9 F 0.5191(2) -0.0808(4) 0.8556(3) 0.0507(12) Uani 1 1 d . . . . .
F12 F 0.5781(2) 0.0884(4) 0.8568(3) 0.0524(12) Uani 1 1 d . . . . .
F10 F 0.4271(2) 0.0264(5) 0.8550(3) 0.0652(15) Uani 1 1 d . . . . .
N4 N 0.1756(3) 0.0975(4) 0.6135(3) 0.0244(11) Uani 1 1 d . . . . .
F7 F 0.4748(3) 0.0573(4) 0.7669(3) 0.0606(13) Uani 1 1 d . . . . .
N2 N 0.2883(3) 0.2696(4) 0.6410(3) 0.0242(11) Uani 1 1 d . . . . .
F11 F 0.4857(2) 0.1941(4) 0.8585(3) 0.0650(15) Uani 1 1 d . . . . .
N5 N 0.1935(3) 0.0173(4) 0.4758(3) 0.0265(11) Uani 1 1 d . . . . .
N1 N 0.1666(3) 0.2788(5) 0.5004(3) 0.0259(11) Uani 1 1 d . . . . .
F8 F 0.5312(3) 0.0587(5) 0.9449(3) 0.0655(14) Uani 1 1 d . . . . .
N3 N 0.3084(3) 0.0160(4) 0.6078(3) 0.0252(11) Uani 1 1 d . . . . .
N6 N 0.3010(3) 0.2087(5) 0.4943(3) 0.0284(12) Uani 1 1 d . . . . .
C6 C 0.3571(3) 0.2678(6) 0.6843(3) 0.0286(14) Uani 1 1 d . . . . .
H6 H 0.386840 0.205979 0.680303 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3799(4) 0.3569(6) 0.7320(4) 0.0319(15) Uani 1 1 d . . . . .
H5 H 0.426139 0.365311 0.765353 0.038 Uiso 1 1 calc R . . . .
C3 C 0.1469(3) 0.3699(5) 0.5317(4) 0.0236(13) Uani 1 1 d . . . . .
C4 C 0.2586(3) 0.3644(6) 0.6590(4) 0.0282(14) Uani 1 1 d . . . . .
C10 C 0.1972(4) 0.0523(6) 0.6815(4) 0.0317(15) Uani 1 1 d . . . . .
C11 C 0.0756(4) 0.0647(6) 0.6350(4) 0.0348(17) Uani 1 1 d . . . . .
H11 H 0.027250 0.063379 0.624373 0.042 Uiso 1 1 calc R . . . .
C9 C 0.3148(3) -0.0331(6) 0.6725(4) 0.0312(15) Uani 1 1 d . . . . .
C16 C 0.2948(4) 0.1767(6) 0.4256(4) 0.0313(15) Uani 1 1 d . . . . .
C8 C 0.3831(4) -0.1421(6) 0.6149(5) 0.0437(19) Uani 1 1 d . . . . .
H8 H 0.413783 -0.191020 0.600696 0.052 Uiso 1 1 calc R . . . .
C1 C 0.1322(4) 0.2823(6) 0.4232(4) 0.0309(15) Uani 1 1 d . . . . .
H1 H 0.139750 0.224900 0.390539 0.037 Uiso 1 1 calc R . . . .
C7 C 0.3454(4) -0.0484(6) 0.5734(4) 0.0372(17) Uani 1 1 d . . . . .
H7 H 0.344998 -0.029770 0.524889 0.045 Uiso 1 1 calc R . . . .
C2 C 0.0879(4) 0.3721(6) 0.3985(4) 0.0371(16) Uani 1 1 d . . . . .
H2 H 0.060149 0.384620 0.347729 0.044 Uiso 1 1 calc R . . . .
C12 C 0.1052(4) 0.1048(6) 0.5853(4) 0.0328(15) Uani 1 1 d . . . . .
H12 H 0.079551 0.134274 0.536926 0.039 Uiso 1 1 calc R . . . .
C18 C 0.3526(4) 0.2916(6) 0.5199(4) 0.0369(16) Uani 1 1 d . . . . .
H18 H 0.364122 0.327272 0.567675 0.044 Uiso 1 1 calc R . . . .
C15 C 0.1986(4) -0.0033(6) 0.4101(4) 0.0330(15) Uani 1 1 d . . . . .
C17 C 0.3857(4) 0.3191(6) 0.4735(4) 0.0416(18) Uani 1 1 d . . . . .
H17 H 0.422662 0.374179 0.484478 0.050 Uiso 1 1 calc R . . . .
C14 C 0.1366(4) -0.1639(7) 0.4371(5) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.110636 -0.232377 0.439407 0.058 Uiso 1 1 calc R . . . .
C13 C 0.1579(4) -0.0801(6) 0.4920(4) 0.0348(16) Uani 1 1 d . . . . .
H13 H 0.149398 -0.086513 0.537374 0.042 Uiso 1 1 calc R . . . .
C20 C -0.1046(4) 0.2952(6) 0.3361(4) 0.0420(18) Uani 1 1 d . . . . .
H20A H -0.093161 0.377783 0.326931 0.050 Uiso 1 1 calc R . . . .
H20B H -0.086438 0.241477 0.306520 0.050 Uiso 1 1 calc R . . . .
C19 C 0.7084(5) 0.1112(9) 1.0184(5) 0.061(2) Uani 1 1 d . . . . .
H19A H 0.701463 0.191275 1.035941 0.073 Uiso 1 1 calc R . . . .
H19B H 0.662815 0.072042 0.997262 0.073 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
Ru1 N4 2.088(5) . ?
Ru1 N2 2.092(5) . ?
Ru1 N5 2.099(5) . ?
Ru1 N1 2.087(5) . ?
Ru1 N3 2.078(5) . ?
Ru1 N6 2.127(5) . ?
S1 C3 1.754(6) . ?
S1 C4 1.747(7) . ?
P1 F3 1.606(4) . ?
P1 F1 1.594(4) . ?
P1 F6 1.608(4) . ?
P1 F2 1.600(4) . ?
P1 F5 1.602(4) . ?
P1 F4 1.609(4) . ?
S2 C3 1.712(6) . ?
S2 C2 1.717(7) . ?
S3 C5 1.710(7) . ?
S3 C4 1.719(7) . ?
S4 C10 1.748(8) . ?
S4 C9 1.756(7) . ?
S5 C9 1.711(7) . ?
S5 C8 1.691(7) . ?
P2 F9 1.580(4) . ?
P2 F12 1.606(4) . ?
P2 F10 1.591(5) . ?
P2 F7 1.588(5) . ?
P2 F11 1.595(5) . ?
P2 F8 1.603(6) . ?
S9 C16 1.715(6) . ?
S9 C17 1.701(8) . ?
Cl4 C20 1.764(8) . ?
S8 C15 1.720(7) . ?
S8 C14 1.685(8) . ?
S7 C16 1.750(7) . ?
S7 C15 1.755(7) . ?
S6 C10 1.713(6) . ?
S6 C11 1.640(8) . ?
Cl3 C20 1.767(8) . ?
Cl2 C19 1.766(9) . ?
Cl1 C19 1.751(10) . ?
N4 C10 1.321(8) . ?
N4 C12 1.369(9) . ?
N2 C6 1.375(8) . ?
N2 C4 1.336(8) . ?
N5 C15 1.323(8) . ?
N5 C13 1.416(8) . ?
N1 C3 1.324(8) . ?
N1 C1 1.398(8) . ?
N3 C9 1.322(8) . ?
N3 C7 1.381(8) . ?
N6 C16 1.327(8) . ?
N6 C18 1.372(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.326(9) . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.379(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.384(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.334(10) . ?
C7 H7 0.9500 . ?
C2 H2 0.9500 . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.338(10) . ?
C17 H17 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.364(10) . ?
C13 H13 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

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
N4 Ru1 N2 89.20(19) . . ?
N4 Ru1 N5 88.96(19) . . ?
N4 Ru1 N6 177.7(2) . . ?
N2 Ru1 N5 175.1(2) . . ?
N2 Ru1 N6 90.5(2) . . ?
N5 Ru1 N6 91.6(2) . . ?
N1 Ru1 N4 89.30(19) . . ?
N1 Ru1 N2 90.6(2) . . ?
N1 Ru1 N5 94.0(2) . . ?
N1 Ru1 N6 88.4(2) . . ?
N3 Ru1 N4 89.85(19) . . ?
N3 Ru1 N2 91.4(2) . . ?
N3 Ru1 N5 84.0(2) . . ?
N3 Ru1 N1 177.8(2) . . ?
N3 Ru1 N6 92.5(2) . . ?
C4 S1 C3 101.2(3) . . ?
F3 P1 F6 90.1(2) . . ?
F3 P1 F4 89.7(2) . . ?
F1 P1 F3 90.8(2) . . ?
F1 P1 F6 89.9(2) . . ?
F1 P1 F2 179.1(2) . . ?
F1 P1 F5 90.4(2) . . ?
F1 P1 F4 90.4(2) . . ?
F6 P1 F4 179.8(3) . . ?
F2 P1 F3 89.1(2) . . ?
F2 P1 F6 89.3(2) . . ?
F2 P1 F5 89.7(2) . . ?
F2 P1 F4 90.5(2) . . ?
F5 P1 F3 178.7(2) . . ?
F5 P1 F6 90.1(2) . . ?
F5 P1 F4 90.0(2) . . ?
C3 S2 C2 89.2(3) . . ?
C5 S3 C4 89.2(3) . . ?
C10 S4 C9 99.9(3) . . ?
C8 S5 C9 90.6(3) . . ?
F9 P2 F12 90.3(2) . . ?
F9 P2 F10 90.6(3) . . ?
F9 P2 F7 90.3(3) . . ?
F9 P2 F11 177.9(3) . . ?
F9 P2 F8 91.0(3) . . ?
F10 P2 F12 178.9(3) . . ?
F10 P2 F11 88.9(3) . . ?
F10 P2 F8 90.3(3) . . ?
F7 P2 F12 89.6(3) . . ?
F7 P2 F10 91.0(3) . . ?
F7 P2 F11 91.8(3) . . ?
F7 P2 F8 178.2(3) . . ?
F11 P2 F12 90.2(3) . . ?
F11 P2 F8 87.0(3) . . ?
F8 P2 F12 89.1(3) . . ?
C17 S9 C16 89.0(3) . . ?
C14 S8 C15 88.7(3) . . ?
C16 S7 C15 105.1(3) . . ?
C11 S6 C10 89.6(3) . . ?
C10 N4 Ru1 125.3(4) . . ?
C10 N4 C12 110.7(5) . . ?
C12 N4 Ru1 123.9(4) . . ?
C6 N2 Ru1 125.3(4) . . ?
C4 N2 Ru1 125.2(5) . . ?
C4 N2 C6 109.3(5) . . ?
C15 N5 Ru1 130.4(4) . . ?
C15 N5 C13 107.3(5) . . ?
C13 N5 Ru1 121.7(4) . . ?
C3 N1 Ru1 126.4(4) . . ?
C3 N1 C1 109.5(5) . . ?
C1 N1 Ru1 124.1(4) . . ?
C9 N3 Ru1 125.3(4) . . ?
C9 N3 C7 110.0(6) . . ?
C7 N3 Ru1 123.7(5) . . ?
C16 N6 Ru1 126.6(4) . . ?
C16 N6 C18 109.2(5) . . ?
C18 N6 Ru1 124.2(4) . . ?
N2 C6 H6 121.8 . . ?
C5 C6 N2 116.5(6) . . ?
C5 C6 H6 121.8 . . ?
S3 C5 H5 124.6 . . ?
C6 C5 S3 110.8(5) . . ?
C6 C5 H5 124.6 . . ?
S2 C3 S1 119.1(3) . . ?
N1 C3 S1 125.6(5) . . ?
N1 C3 S2 115.0(5) . . ?
S3 C4 S1 119.6(4) . . ?
N2 C4 S1 126.0(5) . . ?
N2 C4 S3 114.1(5) . . ?
S6 C10 S4 119.3(4) . . ?
N4 C10 S4 126.5(5) . . ?
N4 C10 S6 114.2(5) . . ?
S6 C11 H11 123.5 . . ?
C12 C11 S6 113.1(5) . . ?
C12 C11 H11 123.5 . . ?
S5 C9 S4 119.6(4) . . ?
N3 C9 S4 125.4(5) . . ?
N3 C9 S5 114.6(5) . . ?
S9 C16 S7 113.6(4) . . ?
N6 C16 S9 114.9(5) . . ?
N6 C16 S7 131.1(5) . . ?
S5 C8 H8 125.2 . . ?
C7 C8 S5 109.6(5) . . ?
C7 C8 H8 125.2 . . ?
N1 C1 H1 122.4 . . ?
C2 C1 N1 115.2(6) . . ?
C2 C1 H1 122.4 . . ?
N3 C7 C8 115.0(6) . . ?
N3 C7 H7 122.5 . . ?
C8 C7 H7 122.5 . . ?
S2 C2 H2 124.5 . . ?
C1 C2 S2 111.1(6) . . ?
C1 C2 H2 124.5 . . ?
N4 C12 C11 112.4(6) . . ?
N4 C12 H12 123.8 . . ?
C11 C12 H12 123.8 . . ?
N6 C18 H18 122.0 . . ?
C17 C18 N6 116.0(7) . . ?
C17 C18 H18 122.0 . . ?
S8 C15 S7 115.3(4) . . ?
N5 C15 S8 117.2(5) . . ?
N5 C15 S7 127.2(5) . . ?
S9 C17 H17 124.5 . . ?
C18 C17 S9 110.9(6) . . ?
C18 C17 H17 124.5 . . ?
S8 C14 H14 124.0 . . ?
C13 C14 S8 112.1(6) . . ?
C13 C14 H14 124.0 . . ?
N5 C13 H13 122.6 . . ?
C14 C13 N5 114.7(6) . . ?
C14 C13 H13 122.6 . . ?
Cl4 C20 Cl3 111.9(4) . . ?
Cl4 C20 H20A 109.2 . . ?
Cl4 C20 H20B 109.2 . . ?
Cl3 C20 H20A 109.2 . . ?
Cl3 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
Cl2 C19 H19A 109.6 . . ?
Cl2 C19 H19B 109.6 . . ?
Cl1 C19 Cl2 110.1(5) . . ?
Cl1 C19 H19A 109.6 . . ?
Cl1 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 1.000 250.3 91.5 ?
2 0.500 0.000 0.500 250.3 91.5 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mw303_p
_database_code_depnum_ccdc_archive 'CCDC 1863159'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_audit_creation_date             2018-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 N6 Ru S3, 2(F6 P)'
_chemical_formula_sum            'C26 H20 F12 N6 P2 Ru S3'
_chemical_formula_weight         903.67
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.9194(10)
_cell_length_b                   12.2967(12)
_cell_length_c                   15.4919(16)
_cell_angle_alpha                83.535(3)
_cell_angle_beta                 78.175(2)
_cell_angle_gamma                71.471(2)
_cell_volume                     1751.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0417 before and 0.0339 after correction. The Ratio of minimum to maximum transmission is 0.9293. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30867
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         1.749
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7310
_reflns_number_total             8537
_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.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.030
_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)+(0.0429P)²+2.9339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0909
_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:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C24(H24), C25(H25), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.0665(3) 0.4255(2) 0.75649(17) 0.0219(5) Uani 1 1 d . . . . .
H1 H -0.029141 0.440995 0.789176 0.026 Uiso 1 1 calc R . . . .
C2 C 0.1508(3) 0.3180(2) 0.73773(18) 0.0260(6) Uani 1 1 d . . . . .
H2 H 0.122845 0.250595 0.755458 0.031 Uiso 1 1 calc R . . . .
C3 C 0.2619(3) 0.4665(2) 0.68218(16) 0.0187(5) Uani 1 1 d . . . . .
C4 C 0.2614(3) 0.6525(2) 0.57423(16) 0.0176(5) Uani 1 1 d . . . . .
C5 C 0.1559(3) 0.7917(3) 0.46360(17) 0.0238(6) Uani 1 1 d . . . . .
H5 H 0.130722 0.841344 0.413957 0.029 Uiso 1 1 calc R . . . .
C6 C 0.0699(3) 0.7932(2) 0.54361(17) 0.0210(5) Uani 1 1 d . . . . .
H6 H -0.025219 0.844943 0.555325 0.025 Uiso 1 1 calc R . . . .
C7 C -0.1328(3) 0.5867(3) 0.62009(18) 0.0258(6) Uani 1 1 d . . . . .
H7 H -0.054326 0.518138 0.621684 0.031 Uiso 1 1 calc R . . . .
C8 C -0.2366(4) 0.5924(3) 0.5701(2) 0.0336(7) Uani 1 1 d . . . . .
H8 H -0.229276 0.528607 0.538148 0.040 Uiso 1 1 calc R . . . .
C9 C -0.3497(3) 0.6916(3) 0.5675(2) 0.0330(7) Uani 1 1 d . . . . .
H9 H -0.422059 0.696316 0.534166 0.040 Uiso 1 1 calc R . . . .
C10 C -0.3583(3) 0.7840(3) 0.61307(19) 0.0300(7) Uani 1 1 d . . . . .
H10 H -0.435840 0.853145 0.611417 0.036 Uiso 1 1 calc R . . . .
C11 C -0.2513(3) 0.7743(3) 0.66159(17) 0.0228(6) Uani 1 1 d . . . . .
C12 C -0.2438(3) 0.8716(2) 0.70568(18) 0.0223(5) Uani 1 1 d . . . . .
C13 C -0.3499(3) 0.9774(3) 0.7114(2) 0.0334(7) Uani 1 1 d . . . . .
H13 H -0.437088 0.988680 0.690356 0.040 Uiso 1 1 calc R . . . .
C14 C -0.3275(4) 1.0662(3) 0.7482(3) 0.0410(8) Uani 1 1 d . . . . .
H14 H -0.396704 1.140320 0.749836 0.049 Uiso 1 1 calc R . . . .
C15 C -0.2039(4) 1.0460(3) 0.7822(3) 0.0392(8) Uani 1 1 d . . . . .
H15 H -0.188752 1.104804 0.810375 0.047 Uiso 1 1 calc R . . . .
C16 C -0.1019(3) 0.9392(2) 0.7748(2) 0.0269(6) Uani 1 1 d . . . . .
H16 H -0.015060 0.926798 0.796538 0.032 Uiso 1 1 calc R . . . .
C17 C -0.2107(3) 0.6323(2) 0.88340(17) 0.0183(5) Uani 1 1 d . . . . .
H17 H -0.260101 0.627233 0.838254 0.022 Uiso 1 1 calc R . . . .
C18 C -0.2716(3) 0.6147(2) 0.97019(18) 0.0214(5) Uani 1 1 d . . . . .
H18 H -0.360421 0.597129 0.984267 0.026 Uiso 1 1 calc R . . . .
C19 C -0.2011(3) 0.6229(2) 1.03632(17) 0.0229(5) Uani 1 1 d . . . . .
H19 H -0.241423 0.612232 1.096615 0.028 Uiso 1 1 calc R . . . .
C20 C -0.0710(3) 0.6471(2) 1.01327(17) 0.0217(5) Uani 1 1 d . . . . .
H20 H -0.020652 0.652545 1.057795 0.026 Uiso 1 1 calc R . . . .
C21 C -0.0141(3) 0.6632(2) 0.92480(16) 0.0155(5) Uani 1 1 d . . . . .
C22 C 0.1220(3) 0.6914(2) 0.89459(16) 0.0154(5) Uani 1 1 d . . . . .
C23 C 0.2099(3) 0.7006(2) 0.95072(17) 0.0221(5) Uani 1 1 d . . . . .
H23 H 0.187539 0.682701 1.012208 0.027 Uiso 1 1 calc R . . . .
C24 C 0.3301(3) 0.7360(3) 0.91684(19) 0.0248(6) Uani 1 1 d . . . . .
H24 H 0.392436 0.741129 0.954280 0.030 Uiso 1 1 calc R . . . .
C25 C 0.3578(3) 0.7636(2) 0.82771(18) 0.0228(5) Uani 1 1 d . . . . .
H25 H 0.437447 0.791252 0.803124 0.027 Uiso 1 1 calc R . . . .
C26 C 0.2686(3) 0.7507(2) 0.77438(17) 0.0196(5) Uani 1 1 d . . . . .
H26 H 0.289197 0.769151 0.712863 0.024 Uiso 1 1 calc R . . . .
N1 N 0.1284(2) 0.51232(19) 0.72494(13) 0.0175(4) Uani 1 1 d . . . . .
N2 N 0.1287(2) 0.71469(18) 0.60737(13) 0.0162(4) Uani 1 1 d . . . . .
N3 N -0.1403(2) 0.67500(19) 0.66611(14) 0.0181(4) Uani 1 1 d . . . . .
N4 N -0.1200(2) 0.85215(19) 0.73836(14) 0.0181(4) Uani 1 1 d . . . . .
N5 N -0.0841(2) 0.65645(17) 0.85978(13) 0.0147(4) Uani 1 1 d . . . . .
N6 N 0.1540(2) 0.71318(18) 0.80595(13) 0.0148(4) Uani 1 1 d . . . . .
Ru1 Ru 0.01467(2) 0.68664(2) 0.73306(2) 0.01345(6) Uani 1 1 d . . . . .
S1 S 0.37920(7) 0.54603(6) 0.63267(4) 0.02007(13) Uani 1 1 d . . . . .
S2 S 0.31528(8) 0.32005(6) 0.67743(5) 0.02553(15) Uani 1 1 d . . . . .
S3 S 0.31819(7) 0.68597(6) 0.46560(4) 0.02255(14) Uani 1 1 d . . . . .
F1 F 0.2418(2) 0.03323(16) 0.49442(12) 0.0348(4) Uani 1 1 d . . . . .
F2 F 0.2316(3) 0.0372(2) 0.70050(15) 0.0625(7) Uani 1 1 d . . . . .
F3 F 0.3867(2) 0.06349(19) 0.57879(17) 0.0531(6) Uani 1 1 d . . . . .
F4 F 0.32121(19) -0.09962(16) 0.60005(13) 0.0364(4) Uani 1 1 d . . . . .
F5 F 0.0870(2) 0.00672(17) 0.61718(15) 0.0451(5) Uani 1 1 d . . . . .
F6 F 0.1515(2) 0.16982(15) 0.59477(13) 0.0372(4) Uani 1 1 d . . . . .
P1 P 0.23613(8) 0.03576(7) 0.59765(5) 0.02615(16) Uani 1 1 d . . . . .
F7 F 0.41420(19) 0.54913(15) 0.08607(11) 0.0307(4) Uani 1 1 d . . . . .
F8 F 0.3555(2) 0.66531(19) 0.26929(11) 0.0450(5) Uani 1 1 d . . . . .
F9 F 0.3533(2) 0.49520(17) 0.23014(12) 0.0393(5) Uani 1 1 d . . . . .
F10 F 0.5516(2) 0.55270(18) 0.18345(13) 0.0391(5) Uani 1 1 d . . . . .
F11 F 0.4161(2) 0.71840(15) 0.12556(11) 0.0333(4) Uani 1 1 d . . . . .
F12 F 0.21639(19) 0.6605(2) 0.17089(13) 0.0489(6) Uani 1 1 d . . . . .
P2 P 0.38372(7) 0.60689(6) 0.17791(4) 0.01977(14) Uani 1 1 d . . . . .


_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 1.347(4) . ?
C1 N1 1.390(3) . ?
C2 S2 1.713(3) . ?
C3 N1 1.326(3) . ?
C3 S1 1.758(3) . ?
C3 S2 1.713(3) . ?
C4 N2 1.323(3) . ?
C4 S1 1.759(3) . ?
C4 S3 1.709(3) . ?
C5 C6 1.352(4) . ?
C5 S3 1.722(3) . ?
C6 N2 1.382(3) . ?
C7 C8 1.390(4) . ?
C7 N3 1.340(4) . ?
C8 C9 1.373(5) . ?
C9 C10 1.376(5) . ?
C10 C11 1.390(4) . ?
C11 C12 1.472(4) . ?
C11 N3 1.366(4) . ?
C12 C13 1.387(4) . ?
C12 N4 1.365(3) . ?
C13 C14 1.384(5) . ?
C14 C15 1.372(5) . ?
C15 C16 1.380(4) . ?
C16 N4 1.340(4) . ?
C17 C18 1.380(4) . ?
C17 N5 1.350(3) . ?
C18 C19 1.382(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.389(3) . ?
C21 C22 1.471(3) . ?
C21 N5 1.359(3) . ?
C22 C23 1.388(3) . ?
C22 N6 1.361(3) . ?
C23 C24 1.381(4) . ?
C24 C25 1.377(4) . ?
C25 C26 1.382(4) . ?
C26 N6 1.341(3) . ?
N1 Ru1 2.085(2) . ?
N2 Ru1 2.094(2) . ?
N3 Ru1 2.070(2) . ?
N4 Ru1 2.049(2) . ?
N5 Ru1 2.057(2) . ?
N6 Ru1 2.074(2) . ?
F1 P1 1.5922(19) . ?
F2 P1 1.587(2) . ?
F3 P1 1.598(2) . ?
F4 P1 1.6096(19) . ?
F5 P1 1.593(2) . ?
F6 P1 1.5948(19) . ?
F7 P2 1.5922(17) . ?
F8 P2 1.5928(18) . ?
F9 P2 1.5952(19) . ?
F10 P2 1.6015(19) . ?
F11 P2 1.6012(18) . ?
F12 P2 1.6012(19) . ?

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 N1 115.7(3) . . ?
C1 C2 S2 110.4(2) . . ?
N1 C3 S1 124.2(2) . . ?
N1 C3 S2 115.0(2) . . ?
S2 C3 S1 120.83(15) . . ?
N2 C4 S1 125.79(19) . . ?
N2 C4 S3 114.39(19) . . ?
S3 C4 S1 119.79(15) . . ?
C6 C5 S3 109.4(2) . . ?
C5 C6 N2 115.9(2) . . ?
N3 C7 C8 121.9(3) . . ?
C9 C8 C7 119.1(3) . . ?
C8 C9 C10 120.0(3) . . ?
C9 C10 C11 118.7(3) . . ?
C10 C11 C12 122.6(3) . . ?
N3 C11 C10 121.6(3) . . ?
N3 C11 C12 115.7(2) . . ?
C13 C12 C11 123.8(3) . . ?
N4 C12 C11 114.8(2) . . ?
N4 C12 C13 121.4(3) . . ?
C14 C13 C12 119.3(3) . . ?
C15 C14 C13 119.2(3) . . ?
C14 C15 C16 119.1(3) . . ?
N4 C16 C15 122.9(3) . . ?
N5 C17 C18 122.9(2) . . ?
C17 C18 C19 118.9(2) . . ?
C18 C19 C20 118.9(2) . . ?
C19 C20 C21 119.8(2) . . ?
C20 C21 C22 123.3(2) . . ?
N5 C21 C20 121.3(2) . . ?
N5 C21 C22 115.3(2) . . ?
C23 C22 C21 123.9(2) . . ?
N6 C22 C21 114.7(2) . . ?
N6 C22 C23 121.3(2) . . ?
C24 C23 C22 119.7(2) . . ?
C25 C24 C23 118.7(2) . . ?
C24 C25 C26 119.3(2) . . ?
N6 C26 C25 122.7(2) . . ?
C1 N1 Ru1 123.38(18) . . ?
C3 N1 C1 109.3(2) . . ?
C3 N1 Ru1 126.95(18) . . ?
C4 N2 C6 110.1(2) . . ?
C4 N2 Ru1 125.21(17) . . ?
C6 N2 Ru1 124.33(17) . . ?
C7 N3 C11 118.7(2) . . ?
C7 N3 Ru1 126.63(19) . . ?
C11 N3 Ru1 114.19(17) . . ?
C12 N4 Ru1 115.30(18) . . ?
C16 N4 C12 118.1(2) . . ?
C16 N4 Ru1 126.53(18) . . ?
C17 N5 C21 118.1(2) . . ?
C17 N5 Ru1 126.20(17) . . ?
C21 N5 Ru1 115.67(16) . . ?
C22 N6 Ru1 115.28(16) . . ?
C26 N6 C22 118.2(2) . . ?
C26 N6 Ru1 126.51(17) . . ?
N1 Ru1 N2 88.41(8) . . ?
N3 Ru1 N1 93.31(9) . . ?
N3 Ru1 N2 85.03(8) . . ?
N3 Ru1 N6 174.07(8) . . ?
N4 Ru1 N1 172.44(8) . . ?
N4 Ru1 N2 93.68(8) . . ?
N4 Ru1 N3 79.64(9) . . ?
N4 Ru1 N5 88.22(8) . . ?
N4 Ru1 N6 94.84(8) . . ?
N5 Ru1 N1 90.16(8) . . ?
N5 Ru1 N2 176.02(8) . . ?
N5 Ru1 N3 98.77(8) . . ?
N5 Ru1 N6 78.78(8) . . ?
N6 Ru1 N1 92.09(8) . . ?
N6 Ru1 N2 97.55(8) . . ?
C3 S1 C4 99.15(12) . . ?
C2 S2 C3 89.58(13) . . ?
C4 S3 C5 90.12(13) . . ?
F1 P1 F3 90.49(12) . . ?
F1 P1 F4 89.44(10) . . ?
F1 P1 F5 89.90(11) . . ?
F1 P1 F6 90.26(10) . . ?
F2 P1 F1 179.48(14) . . ?
F2 P1 F3 89.35(15) . . ?
F2 P1 F4 90.07(12) . . ?
F2 P1 F5 90.25(14) . . ?
F2 P1 F6 90.23(12) . . ?
F3 P1 F4 89.99(11) . . ?
F5 P1 F3 179.28(13) . . ?
F5 P1 F4 89.40(11) . . ?
F5 P1 F6 90.48(11) . . ?
F6 P1 F3 90.13(11) . . ?
F6 P1 F4 179.67(11) . . ?
F7 P2 F8 179.08(11) . . ?
F7 P2 F9 90.85(10) . . ?
F7 P2 F10 89.22(10) . . ?
F7 P2 F11 89.15(9) . . ?
F7 P2 F12 89.94(11) . . ?
F8 P2 F9 89.79(11) . . ?
F8 P2 F10 90.12(12) . . ?
F8 P2 F11 90.21(10) . . ?
F8 P2 F12 90.71(12) . . ?
F9 P2 F10 89.63(11) . . ?
F9 P2 F11 179.36(12) . . ?
F9 P2 F12 90.55(12) . . ?
F11 P2 F10 89.73(11) . . ?
F11 P2 F12 90.10(12) . . ?
F12 P2 F10 179.15(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.266 0.000 0.000 249.2 70.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mw306_p_a
_database_code_depnum_ccdc_archive 'CCDC 1863160'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_audit_creation_date             2018-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 N6 O2 Ru S3, 2.03(F6 P)'
_chemical_formula_sum            'C30 H20 F12.20 N6 O2 P2 Ru S3'
_chemical_formula_weight         987.46
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.8317(8)
_cell_length_b                   15.2760(10)
_cell_length_c                   36.552(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7164.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0745 before and 0.0534 after correction. The Ratio of minimum to maximum transmission is 0.8829. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3918
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            31751
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.547
_diffrn_reflns_theta_min         1.939
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6240
_reflns_number_total             7421
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7421
_refine_ls_number_restraints     912
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.065
_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)+(0.0379P)²+35.6317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1410
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P2-F7 \\sim P2-F8 \\sim P2-F9 \\sim P2-F10 \\sim P2-F11 \\sim P2-F12
 with sigma of 0.01
 P2A-F8A \\sim P2A-F10A \\sim P2A-F11A \\sim P2A-F12A \\sim P2-F8
 with sigma of 0.01
 P2-F11 \\sim P2A-F11A \\sim P2A-F12A \\sim P2A-F10A \\sim P2-F10 \\sim P2A-F7A
\\sim P2-F9 \\sim P2A-F9A
 \\sim P2A-F8A \\sim P2-F8 \\sim P2-F7 \\sim P2-F12
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F7 \\sim P2 \\sim F9 \\sim F10 \\sim F8 \\sim F12 \\sim F11 \\sim P2A \\sim F8A
\\sim F9A \\sim F10A \\sim F11A \\sim F12A \\sim F7A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(P2A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F8A)=Sof(F7A)=Sof(F9A)=1-FVAR(1)
 Sof(P2)=Sof(F10)=Sof(F8)=Sof(F12)=Sof(F11)=FVAR(1)
 Fixed Sof: F7(0.75) F9(0.75)
6.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C28(H28), C1(H1), C7(H7), C23(H23), C19(H19), C26(H26), C27(H27),
 C6(H6), C9(H9), C20(H20), C21(H21), C11(H11), C2(H2), C5(H5), C16(H16),
 C15(H15), C8(H8), C12(H12), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.48316(3) 0.79626(2) 0.37110(2) 0.02375(12) Uani 1 1 d . U . . .
S1 S 0.34440(11) 0.96057(8) 0.31778(4) 0.0360(3) Uani 1 1 d . U . . .
S2 S 0.17404(10) 0.82965(9) 0.30713(4) 0.0380(3) Uani 1 1 d . U . . .
S3 S 0.54118(12) 0.99243(9) 0.27702(4) 0.0440(4) Uani 1 1 d . U . . .
N3 N 0.6305(3) 0.7964(3) 0.39299(10) 0.0271(8) Uani 1 1 d . U . . .
O2 O 0.3024(3) 0.9914(2) 0.28376(11) 0.0428(9) Uani 1 1 d . U . . .
N1 N 0.3322(3) 0.7979(2) 0.34859(11) 0.0278(8) Uani 1 1 d . U . . .
N6 N 0.5159(3) 0.6865(2) 0.33995(11) 0.0261(8) Uani 1 1 d . U . . .
N5 N 0.4398(3) 0.6995(3) 0.40734(11) 0.0283(8) Uani 1 1 d . U . . .
N2 N 0.5352(3) 0.8847(2) 0.33110(10) 0.0261(8) Uani 1 1 d . U . . .
N4 N 0.4694(3) 0.8982(3) 0.40852(11) 0.0295(9) Uani 1 1 d . U . . .
O1 O 0.3339(3) 1.0131(2) 0.34952(11) 0.0452(10) Uani 1 1 d . U . . .
C18 C 0.6507(4) 0.8673(3) 0.41437(13) 0.0307(10) Uani 1 1 d . U . . .
C24 C 0.5037(4) 0.4507(3) 0.36529(15) 0.0393(12) Uani 1 1 d . U . . .
H24 H 0.521292 0.394653 0.355867 0.047 Uiso 1 1 calc R . . . .
C25 C 0.5248(4) 0.5273(3) 0.34400(14) 0.0321(11) Uani 1 1 d . U . . .
C28 C 0.5563(4) 0.6815(3) 0.30667(13) 0.0309(10) Uani 1 1 d . U . . .
H28 H 0.564900 0.733879 0.292961 0.037 Uiso 1 1 calc R . . . .
C1 C 0.2655(4) 0.7272(3) 0.35054(14) 0.0336(11) Uani 1 1 d . U . . .
H1 H 0.280202 0.677176 0.365114 0.040 Uiso 1 1 calc R . . . .
C17 C 0.5646(4) 0.9231(3) 0.42262(13) 0.0295(10) Uani 1 1 d . U . . .
C22 C 0.4362(4) 0.5410(3) 0.41480(14) 0.0339(11) Uani 1 1 d . U . . .
C3 C 0.2903(4) 0.8566(3) 0.32689(13) 0.0292(10) Uani 1 1 d . U . . .
C7 C 0.7075(4) 0.7393(3) 0.38735(14) 0.0341(11) Uani 1 1 d . U . . .
H7 H 0.693947 0.689428 0.372596 0.041 Uiso 1 1 calc R . . . .
C30 C 0.4592(4) 0.6168(3) 0.39429(13) 0.0290(10) Uani 1 1 d . U . . .
C23 C 0.4588(4) 0.4573(3) 0.39879(16) 0.0397(12) Uani 1 1 d . U . . .
H23 H 0.441948 0.405520 0.411915 0.048 Uiso 1 1 calc R . . . .
C4 C 0.4771(4) 0.9377(3) 0.31063(14) 0.0310(10) Uani 1 1 d . U . . .
C10 C 0.7499(4) 0.8843(4) 0.42936(13) 0.0348(11) Uani 1 1 d . U . . .
C19 C 0.3998(4) 0.7073(3) 0.44045(14) 0.0336(11) Uani 1 1 d . U . . .
H19 H 0.386633 0.764346 0.449752 0.040 Uiso 1 1 calc R . . . .
C26 C 0.5719(4) 0.5254(3) 0.30917(15) 0.0355(11) Uani 1 1 d . U . . .
H26 H 0.592825 0.471476 0.298543 0.043 Uiso 1 1 calc R . . . .
C27 C 0.5868(4) 0.6023(3) 0.29100(14) 0.0361(11) Uani 1 1 d . U . . .
H27 H 0.618238 0.601878 0.267469 0.043 Uiso 1 1 calc R . . . .
C29 C 0.5014(4) 0.6095(3) 0.35803(13) 0.0283(10) Uani 1 1 d . U . . .
C6 C 0.6364(4) 0.8891(3) 0.31934(14) 0.0341(11) Uani 1 1 d . U . . .
H6 H 0.690726 0.856122 0.330393 0.041 Uiso 1 1 calc R . . . .
C9 C 0.8285(4) 0.8233(4) 0.42283(14) 0.0392(12) Uani 1 1 d . U . . .
H9 H 0.896285 0.832414 0.432551 0.047 Uiso 1 1 calc R . . . .
C20 C 0.3761(4) 0.6349(4) 0.46242(15) 0.0400(13) Uani 1 1 d . U . . .
H20 H 0.346733 0.643329 0.486016 0.048 Uiso 1 1 calc R . . . .
C21 C 0.3951(4) 0.5525(4) 0.45003(15) 0.0403(12) Uani 1 1 d . U . . .
H21 H 0.380695 0.503287 0.465070 0.048 Uiso 1 1 calc R . . . .
C11 C 0.7631(4) 0.9623(4) 0.45074(15) 0.0413(12) Uani 1 1 d . U . . .
H11 H 0.830358 0.976998 0.459658 0.050 Uiso 1 1 calc R . . . .
C2 C 0.1781(4) 0.7340(4) 0.33028(15) 0.0381(12) Uani 1 1 d . U . . .
H2 H 0.125351 0.690490 0.329168 0.046 Uiso 1 1 calc R . . . .
C5 C 0.6537(5) 0.9441(4) 0.29067(16) 0.0421(13) Uani 1 1 d . U . . .
H5 H 0.719884 0.954115 0.279779 0.050 Uiso 1 1 calc R . . . .
C16 C 0.3867(4) 0.9431(4) 0.41925(14) 0.0379(12) Uani 1 1 d . U . . .
H16 H 0.319904 0.925365 0.410820 0.045 Uiso 1 1 calc R . . . .
C15 C 0.3934(5) 1.0158(4) 0.44253(16) 0.0444(13) Uani 1 1 d . U . . .
H15 H 0.331993 1.045938 0.449767 0.053 Uiso 1 1 calc R . . . .
C8 C 0.8076(4) 0.7497(4) 0.40223(15) 0.0398(12) Uani 1 1 d . U . . .
H8 H 0.860005 0.706825 0.398193 0.048 Uiso 1 1 calc R . . . .
C12 C 0.6820(5) 1.0149(4) 0.45840(15) 0.0445(13) Uani 1 1 d . U . . .
H12 H 0.693389 1.066067 0.472644 0.053 Uiso 1 1 calc R . . . .
C13 C 0.5787(4) 0.9958(3) 0.44559(14) 0.0378(11) Uani 1 1 d . U . . .
C14 C 0.4888(5) 1.0433(4) 0.45482(16) 0.0443(13) Uani 1 1 d . U . . .
H14 H 0.494137 1.094339 0.469543 0.053 Uiso 1 1 calc R . . . .
P1 P 0.37346(11) 0.73744(9) 0.22270(4) 0.0376(3) Uani 1 1 d . U . . .
F2 F 0.4916(3) 0.7097(3) 0.21852(12) 0.0626(10) Uani 1 1 d . U . . .
F6 F 0.3599(3) 0.6637(2) 0.25292(10) 0.0554(9) Uani 1 1 d . U . . .
F4 F 0.3384(3) 0.6696(2) 0.19242(10) 0.0647(11) Uani 1 1 d . U . . .
F1 F 0.4058(3) 0.8048(3) 0.25380(12) 0.0726(12) Uani 1 1 d . U . . .
F5 F 0.2536(3) 0.7642(3) 0.22885(11) 0.0689(11) Uani 1 1 d . U . . .
F3 F 0.3855(4) 0.8107(2) 0.19193(12) 0.0791(13) Uani 1 1 d . U . . .
P2 P 0.1423(3) 0.7904(2) 0.48866(10) 0.0304(8) Uani 0.652(6) 1 d D U P A 1
F7 F 0.1989(5) 0.8591(5) 0.4623(3) 0.094(3) Uani 0.75 1 d D U P A 1
F9 F 0.2525(4) 0.7705(4) 0.50631(14) 0.0679(15) Uani 0.75 1 d D U P A 1
F10 F 0.0838(5) 0.7216(4) 0.51391(17) 0.0663(19) Uani 0.652(6) 1 d D U P A 1
F8 F 0.1622(5) 0.7172(5) 0.45875(18) 0.071(2) Uani 0.652(6) 1 d D U P A 1
F12 F 0.0334(4) 0.8144(6) 0.47066(18) 0.069(2) Uani 0.652(6) 1 d D U P A 1
F11 F 0.1222(5) 0.8639(5) 0.5185(2) 0.076(2) Uani 0.652(6) 1 d D U P A 1
P2A P 0.1052(5) 0.7840(4) 0.48674(18) 0.0409(19) Uani 0.348(6) 1 d D U P A 2
F10A F 0.0003(7) 0.7338(6) 0.4963(3) 0.049(3) Uani 0.348(6) 1 d D U P A 2
F11A F 0.1181(9) 0.8042(10) 0.5292(2) 0.058(3) Uani 0.348(6) 1 d D U P A 2
F12A F 0.0398(9) 0.8715(6) 0.4804(3) 0.046(3) Uani 0.348(6) 1 d D U P A 2
F8A F 0.0905(9) 0.7594(6) 0.4448(2) 0.052(3) Uani 0.348(6) 1 d D U P A 2
F7A F 0.1653(8) 0.6934(6) 0.4923(3) 0.059(3) Uani 0.348(6) 1 d D U P A 2
F9A F 0.2113(9) 0.8342(10) 0.4786(4) 0.069(4) Uani 0.348(6) 1 d D U P A 2


_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 N3 2.053(4) . ?
Ru1 N1 2.104(4) . ?
Ru1 N6 2.070(4) . ?
Ru1 N5 2.061(4) . ?
Ru1 N2 2.100(4) . ?
Ru1 N4 2.080(4) . ?
S1 O2 1.435(4) . ?
S1 O1 1.417(4) . ?
S1 C3 1.765(5) . ?
S1 C4 1.758(5) . ?
S2 C3 1.708(5) . ?
S2 C2 1.689(6) . ?
S3 C4 1.699(5) . ?
S3 C5 1.697(6) . ?
N3 C18 1.361(6) . ?
N3 C7 1.333(6) . ?
N1 C1 1.381(6) . ?
N1 C3 1.313(6) . ?
N6 C28 1.325(6) . ?
N6 C29 1.363(6) . ?
N5 C30 1.374(6) . ?
N5 C19 1.320(6) . ?
N2 C4 1.331(6) . ?
N2 C6 1.370(6) . ?
N4 C17 1.379(6) . ?
N4 C16 1.323(7) . ?
C18 C17 1.427(7) . ?
C18 C10 1.410(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.431(7) . ?
C24 C23 1.357(8) . ?
C25 C26 1.410(7) . ?
C25 C29 1.388(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.396(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.348(7) . ?
C17 C13 1.405(7) . ?
C22 C30 1.410(7) . ?
C22 C23 1.436(7) . ?
C22 C21 1.403(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(7) . ?
C30 C29 1.436(7) . ?
C23 H23 0.9500 . ?
C10 C9 1.393(8) . ?
C10 C11 1.435(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(7) . ?
C27 H27 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.361(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.380(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.359(8) . ?
C21 H21 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.344(8) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.402(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.370(8) . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.436(8) . ?
C13 C14 1.404(8) . ?
C14 H14 0.9500 . ?
P1 F2 1.581(4) . ?
P1 F6 1.587(4) . ?
P1 F4 1.581(4) . ?
P1 F1 1.589(4) . ?
P1 F5 1.607(4) . ?
P1 F3 1.594(4) . ?
P2 F7 1.599(5) . ?
P2 F9 1.584(5) . ?
P2 F10 1.586(5) . ?
P2 F8 1.584(5) . ?
P2 F12 1.588(5) . ?
P2 F11 1.587(5) . ?
P2A F10A 1.587(7) . ?
P2A F11A 1.590(7) . ?
P2A F12A 1.595(7) . ?
P2A F8A 1.589(7) . ?
P2A F7A 1.597(7) . ?
P2A F9A 1.592(7) . ?

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
N3 Ru1 N1 179.25(16) . . ?
N3 Ru1 N6 91.60(16) . . ?
N3 Ru1 N5 89.94(15) . . ?
N3 Ru1 N2 88.72(15) . . ?
N3 Ru1 N4 79.71(16) . . ?
N6 Ru1 N1 88.96(15) . . ?
N6 Ru1 N2 94.22(15) . . ?
N6 Ru1 N4 170.18(16) . . ?
N5 Ru1 N1 90.66(16) . . ?
N5 Ru1 N6 80.07(15) . . ?
N5 Ru1 N2 174.10(15) . . ?
N5 Ru1 N4 95.24(16) . . ?
N2 Ru1 N1 90.74(15) . . ?
N4 Ru1 N1 99.77(16) . . ?
N4 Ru1 N2 90.17(15) . . ?
O2 S1 C3 108.1(2) . . ?
O2 S1 C4 107.5(2) . . ?
O1 S1 O2 119.2(2) . . ?
O1 S1 C3 108.5(2) . . ?
O1 S1 C4 109.1(2) . . ?
C4 S1 C3 103.3(2) . . ?
C2 S2 C3 88.3(2) . . ?
C5 S3 C4 89.2(3) . . ?
C18 N3 Ru1 113.5(3) . . ?
C7 N3 Ru1 128.4(3) . . ?
C7 N3 C18 118.0(4) . . ?
C1 N1 Ru1 122.7(3) . . ?
C3 N1 Ru1 128.5(3) . . ?
C3 N1 C1 108.1(4) . . ?
C28 N6 Ru1 129.1(3) . . ?
C28 N6 C29 116.7(4) . . ?
C29 N6 Ru1 113.9(3) . . ?
C30 N5 Ru1 112.8(3) . . ?
C19 N5 Ru1 129.0(3) . . ?
C19 N5 C30 118.2(4) . . ?
C4 N2 Ru1 127.2(3) . . ?
C4 N2 C6 109.0(4) . . ?
C6 N2 Ru1 123.5(3) . . ?
C17 N4 Ru1 112.1(3) . . ?
C16 N4 Ru1 130.6(4) . . ?
C16 N4 C17 117.2(4) . . ?
N3 C18 C17 116.7(4) . . ?
N3 C18 C10 122.7(5) . . ?
C10 C18 C17 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(5) . . ?
C26 C25 C24 123.7(5) . . ?
C29 C25 C24 119.8(5) . . ?
C29 C25 C26 116.4(4) . . ?
N6 C28 H28 118.8 . . ?
N6 C28 C27 122.4(5) . . ?
C27 C28 H28 118.8 . . ?
N1 C1 H1 122.4 . . ?
C2 C1 N1 115.3(5) . . ?
C2 C1 H1 122.4 . . ?
N4 C17 C18 116.3(4) . . ?
N4 C17 C13 123.8(5) . . ?
C13 C17 C18 119.9(5) . . ?
C30 C22 C23 118.2(5) . . ?
C21 C22 C30 117.6(5) . . ?
C21 C22 C23 124.2(5) . . ?
S2 C3 S1 118.7(3) . . ?
N1 C3 S1 124.5(4) . . ?
N1 C3 S2 116.7(4) . . ?
N3 C7 H7 118.5 . . ?
N3 C7 C8 123.0(5) . . ?
C8 C7 H7 118.5 . . ?
N5 C30 C22 122.2(4) . . ?
N5 C30 C29 117.4(4) . . ?
C22 C30 C29 120.4(4) . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
S3 C4 S1 118.6(3) . . ?
N2 C4 S1 125.5(4) . . ?
N2 C4 S3 115.7(4) . . ?
C18 C10 C11 118.1(5) . . ?
C9 C10 C18 117.7(5) . . ?
C9 C10 C11 124.3(5) . . ?
N5 C19 H19 118.7 . . ?
N5 C19 C20 122.6(5) . . ?
C20 C19 H19 118.7 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(5) . . ?
C27 C26 H26 120.6 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27 119.7 . . ?
N6 C29 C25 124.9(4) . . ?
N6 C29 C30 115.6(4) . . ?
C25 C29 C30 119.5(4) . . ?
N2 C6 H6 122.4 . . ?
C5 C6 N2 115.2(5) . . ?
C5 C6 H6 122.4 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 120.0 . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 H21 120.3 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.4 . . ?
S2 C2 H2 124.2 . . ?
C1 C2 S2 111.6(4) . . ?
C1 C2 H2 124.2 . . ?
S3 C5 H5 124.6 . . ?
C6 C5 S3 110.9(4) . . ?
C6 C5 H5 124.6 . . ?
N4 C16 H16 118.6 . . ?
N4 C16 C15 122.8(5) . . ?
C15 C16 H16 118.6 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.7(5) . . ?
C9 C8 H8 120.6 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(5) . . ?
C13 C12 H12 119.2 . . ?
C17 C13 C12 118.4(5) . . ?
C14 C13 C17 116.5(5) . . ?
C14 C13 C12 125.1(5) . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
F2 P1 F6 89.0(2) . . ?
F2 P1 F4 91.7(2) . . ?
F2 P1 F1 89.6(2) . . ?
F2 P1 F5 177.4(2) . . ?
F2 P1 F3 91.6(3) . . ?
F6 P1 F1 89.4(2) . . ?
F6 P1 F5 88.7(2) . . ?
F6 P1 F3 179.0(2) . . ?
F4 P1 F6 89.5(2) . . ?
F4 P1 F1 178.3(3) . . ?
F4 P1 F5 89.6(2) . . ?
F4 P1 F3 89.6(2) . . ?
F1 P1 F5 89.2(2) . . ?
F1 P1 F3 91.4(2) . . ?
F3 P1 F5 90.8(3) . . ?
F9 P2 F7 88.0(4) . . ?
F9 P2 F10 93.3(4) . . ?
F9 P2 F12 177.6(5) . . ?
F9 P2 F11 90.0(4) . . ?
F10 P2 F7 178.4(5) . . ?
F10 P2 F12 88.7(4) . . ?
F10 P2 F11 89.5(4) . . ?
F8 P2 F7 88.5(5) . . ?
F8 P2 F9 90.1(4) . . ?
F8 P2 F10 90.6(4) . . ?
F8 P2 F12 91.1(5) . . ?
F8 P2 F11 179.9(6) . . ?
F12 P2 F7 89.9(4) . . ?
F11 P2 F7 91.4(5) . . ?
F11 P2 F12 88.8(4) . . ?
F10A P2A F11A 88.1(7) . . ?
F10A P2A F12A 89.5(6) . . ?
F10A P2A F8A 89.8(6) . . ?
F10A P2A F7A 87.9(6) . . ?
F10A P2A F9A 178.1(9) . . ?
F11A P2A F12A 91.9(7) . . ?
F11A P2A F7A 89.7(8) . . ?
F11A P2A F9A 90.0(8) . . ?
F12A P2A F7A 176.9(8) . . ?
F8A P2A F11A 177.4(8) . . ?
F8A P2A F12A 89.8(6) . . ?
F8A P2A F7A 88.6(7) . . ?
F8A P2A F9A 92.0(8) . . ?
F9A P2A F12A 91.0(8) . . ?
F9A P2A F7A 91.6(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mw288_p
_database_code_depnum_ccdc_archive 'CCDC 1863162'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_audit_creation_date             2018-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 Cu N2 O3 P2 S3, B F4, C H2 Cl2'
_chemical_formula_sum            'C43 H34 B Cl2 Cu F4 N2 O3 P2 S3'
_chemical_formula_weight         1006.09
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.2844(6)
_cell_length_b                   12.9331(6)
_cell_length_c                   25.3545(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.727(2)
_cell_angle_gamma                90
_cell_volume                     4346.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.412
_cell_measurement_theta_min      2.377
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0565 before and 0.0314 after correction. The Ratio of minimum to maximum transmission is 0.9047. 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    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30265
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.610
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9211
_reflns_number_total             10029
_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 V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10029
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+3.3427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1-C43 \\sim Cl2-C43
 with sigma of 0.01
 F1-B1 \\sim F2A-B1 \\sim F2-B1 \\sim F3A-B1 \\sim F3-B1 \\sim F4A-B1 \\sim
F4-B1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F4 \\sim F4A \\sim F3 \\sim F3A \\sim F2 \\sim F2A \\sim F1: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(F4A) = Uanis(F4)
Uanis(F2A) = Uanis(F2)
Uanis(F3A) = Uanis(F3)
4. Rigid body (RIGU) restrains
 F3A, F3, F4A, F4, F1, F2A, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F2A)=Sof(F4A)=Sof(F3A)=1-FVAR(1)
 Sof(F4)=Sof(F3)=Sof(F2)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B)
6.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C20(H20), C24(H24),
 C23(H23), C22(H22), C21(H21), C17(H17), C16(H16), C15(H15), C14(H14), C11(H11),
  C10(H10), C9(H9), C8(H8), C42(H42), C41(H41), C40(H40), C39(H39), C38(H38),
 C36(H36), C35(H35), C34(H34), C33(H33), C32(H32), C5(H5), C6(H6), C2(H2),
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C25 C 0.00580(10) 0.64540(11) 0.22352(6) 0.0130(3) Uani 1 1 d . . . . .
C26 C -0.06092(11) 0.58584(12) 0.19076(6) 0.0159(3) Uani 1 1 d . . . . .
H26 H -0.104718 0.537781 0.205959 0.019 Uiso 1 1 calc R . . . .
C27 C -0.06304(11) 0.59702(13) 0.13610(6) 0.0199(3) Uani 1 1 d . . . . .
H27 H -0.108644 0.556959 0.114103 0.024 Uiso 1 1 calc R . . . .
C28 C 0.00146(12) 0.66672(14) 0.11358(6) 0.0219(3) Uani 1 1 d . . . . .
H28 H -0.000099 0.674058 0.076259 0.026 Uiso 1 1 calc R . . . .
C29 C 0.06820(12) 0.72566(13) 0.14563(6) 0.0210(3) Uani 1 1 d . . . . .
H29 H 0.112420 0.773011 0.130225 0.025 Uiso 1 1 calc R . . . .
C30 C 0.07012(11) 0.71516(12) 0.20040(6) 0.0166(3) Uani 1 1 d . . . . .
H30 H 0.115545 0.755792 0.222200 0.020 Uiso 1 1 calc R . . . .
C20 C 0.11780(11) 0.44269(12) 0.30205(6) 0.0153(3) Uani 1 1 d . . . . .
H20 H 0.176000 0.483977 0.298164 0.018 Uiso 1 1 calc R . . . .
C19 C 0.02289(10) 0.48980(11) 0.30324(5) 0.0125(3) Uani 1 1 d . . . . .
C24 C -0.06190(11) 0.42823(12) 0.30970(6) 0.0158(3) Uani 1 1 d . . . . .
H24 H -0.126430 0.459387 0.311103 0.019 Uiso 1 1 calc R . . . .
C23 C -0.05203(12) 0.32136(12) 0.31408(6) 0.0185(3) Uani 1 1 d . . . . .
H23 H -0.109956 0.279901 0.318373 0.022 Uiso 1 1 calc R . . . .
C22 C 0.04219(13) 0.27485(12) 0.31220(6) 0.0191(3) Uani 1 1 d . . . . .
H22 H 0.048367 0.201820 0.314776 0.023 Uiso 1 1 calc R . . . .
C21 C 0.12729(12) 0.33559(12) 0.30654(6) 0.0183(3) Uani 1 1 d . . . . .
H21 H 0.191797 0.304130 0.305742 0.022 Uiso 1 1 calc R . . . .
C18 C -0.10831(10) 0.66533(11) 0.31575(6) 0.0130(3) Uani 1 1 d . . . . .
C17 C -0.18617(11) 0.70495(13) 0.28176(6) 0.0180(3) Uani 1 1 d . . . . .
H17 H -0.177262 0.709707 0.244969 0.022 Uiso 1 1 calc R . . . .
C16 C -0.27653(12) 0.73748(15) 0.30125(7) 0.0245(4) Uani 1 1 d . . . . .
H16 H -0.328629 0.764395 0.277718 0.029 Uiso 1 1 calc R . . . .
C15 C -0.29085(12) 0.73076(15) 0.35492(7) 0.0244(4) Uani 1 1 d . . . . .
H15 H -0.353099 0.751815 0.367934 0.029 Uiso 1 1 calc R . . . .
C14 C -0.21408(11) 0.69323(13) 0.38956(6) 0.0183(3) Uani 1 1 d . . . . .
H14 H -0.223015 0.689373 0.426379 0.022 Uiso 1 1 calc R . . . .
C13 C -0.12420(10) 0.66146(11) 0.36972(6) 0.0131(3) Uani 1 1 d . . . . .
C12 C -0.03198(10) 0.66614(11) 0.45258(6) 0.0127(3) Uani 1 1 d . . . . .
C11 C -0.06700(11) 0.61298(12) 0.49534(6) 0.0168(3) Uani 1 1 d . . . . .
H11 H -0.101346 0.549010 0.490096 0.020 Uiso 1 1 calc R . . . .
C10 C -0.05136(12) 0.65424(13) 0.54595(6) 0.0187(3) Uani 1 1 d . . . . .
H10 H -0.074569 0.618258 0.575492 0.022 Uiso 1 1 calc R . . . .
C9 C -0.00171(11) 0.74817(13) 0.55306(6) 0.0178(3) Uani 1 1 d . . . . .
H9 H 0.007725 0.777101 0.587467 0.021 Uiso 1 1 calc R . . . .
C8 C 0.03424(11) 0.80006(12) 0.51018(6) 0.0153(3) Uani 1 1 d . . . . .
H8 H 0.069040 0.863716 0.515673 0.018 Uiso 1 1 calc R . . . .
C7 C 0.01989(10) 0.75984(11) 0.45888(6) 0.0125(3) Uani 1 1 d . . . . .
C37 C -0.02704(10) 0.91267(11) 0.37798(6) 0.0136(3) Uani 1 1 d . . . . .
C42 C -0.09476(11) 0.95695(12) 0.41133(6) 0.0172(3) Uani 1 1 d . . . . .
H42 H -0.093432 0.936757 0.447392 0.021 Uiso 1 1 calc R . . . .
C41 C -0.16421(11) 1.03056(13) 0.39197(7) 0.0213(3) Uani 1 1 d . . . . .
H41 H -0.210106 1.060477 0.414798 0.026 Uiso 1 1 calc R . . . .
C40 C -0.16633(12) 1.06019(13) 0.33923(7) 0.0219(3) Uani 1 1 d . . . . .
H40 H -0.213041 1.111201 0.326222 0.026 Uiso 1 1 calc R . . . .
C39 C -0.10064(12) 1.01572(13) 0.30554(7) 0.0217(3) Uani 1 1 d . . . . .
H39 H -0.102667 1.035758 0.269443 0.026 Uiso 1 1 calc R . . . .
C38 C -0.03140(11) 0.94130(12) 0.32480(6) 0.0171(3) Uani 1 1 d . . . . .
H38 H 0.012951 0.910023 0.301575 0.021 Uiso 1 1 calc R . . . .
C31 C 0.16825(10) 0.90829(12) 0.43483(6) 0.0139(3) Uani 1 1 d . . . . .
C36 C 0.15843(11) 1.01551(12) 0.43796(6) 0.0183(3) Uani 1 1 d . . . . .
H36 H 0.098199 1.047959 0.424159 0.022 Uiso 1 1 calc R . . . .
C35 C 0.23656(12) 1.07520(13) 0.46125(7) 0.0238(3) Uani 1 1 d . . . . .
H35 H 0.229545 1.148184 0.463098 0.029 Uiso 1 1 calc R . . . .
C34 C 0.32467(12) 1.02825(14) 0.48176(7) 0.0232(3) Uani 1 1 d . . . . .
H34 H 0.377548 1.069003 0.497967 0.028 Uiso 1 1 calc R . . . .
C33 C 0.33537(12) 0.92152(14) 0.47853(7) 0.0224(3) Uani 1 1 d . . . . .
H33 H 0.395736 0.889401 0.492391 0.027 Uiso 1 1 calc R . . . .
C32 C 0.25771(11) 0.86164(12) 0.45501(6) 0.0179(3) Uani 1 1 d . . . . .
H32 H 0.265483 0.788795 0.452660 0.021 Uiso 1 1 calc R . . . .
C4 C 0.32778(11) 0.58943(11) 0.36824(6) 0.0146(3) Uani 1 1 d . . . . .
C5 C 0.29186(12) 0.49749(13) 0.44629(7) 0.0219(3) Uani 1 1 d . . . . .
H5 H 0.288387 0.455260 0.476775 0.026 Uiso 1 1 calc R . . . .
C6 C 0.21649(11) 0.56172(12) 0.42695(6) 0.0171(3) Uani 1 1 d . . . . .
H6 H 0.154714 0.569271 0.443437 0.021 Uiso 1 1 calc R . . . .
C3 C 0.34822(11) 0.77347(11) 0.31808(6) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.25527(11) 0.91371(12) 0.31927(6) 0.0160(3) Uani 1 1 d . . . . .
H2 H 0.195364 0.953993 0.316411 0.019 Uiso 1 1 calc R . . . .
C1 C 0.34836(11) 0.95654(12) 0.32939(6) 0.0178(3) Uani 1 1 d . . . . .
H1 H 0.360639 1.028334 0.334431 0.021 Uiso 1 1 calc R . . . .
B1 B 0.55435(14) 0.69485(14) 0.48188(7) 0.0227(4) Uani 1 1 d D . . . .
F4 F 0.62514(12) 0.72099(12) 0.52366(7) 0.0400(4) Uani 0.884(3) 1 d D U P A 1
C43 C 0.65937(13) 0.41182(16) 0.39649(7) 0.0316(4) Uani 1 1 d D . . . .
H43A H 0.603439 0.374301 0.411987 0.038 Uiso 1 1 calc R . . . .
H43B H 0.651356 0.486428 0.403880 0.038 Uiso 1 1 calc R . . . .
N1 N 0.25442(9) 0.80795(10) 0.31352(5) 0.0146(2) Uani 1 1 d . . . . .
N2 N 0.23688(9) 0.61443(9) 0.38190(5) 0.0133(2) Uani 1 1 d . . . . .
O1 O -0.04513(7) 0.62150(8) 0.40248(4) 0.0130(2) Uani 1 1 d . . . . .
O2 O 0.48364(8) 0.62891(9) 0.31477(5) 0.0242(3) Uani 1 1 d . . . . .
O3 O 0.31672(9) 0.60281(9) 0.26583(4) 0.0214(2) Uani 1 1 d . . . . .
P1 P 0.01639(3) 0.63022(3) 0.29513(2) 0.01087(7) Uani 1 1 d . . . . .
P2 P 0.07247(3) 0.82394(3) 0.40248(2) 0.01116(7) Uani 1 1 d . . . . .
S1 S 0.37622(3) 0.64138(3) 0.31087(2) 0.01565(8) Uani 1 1 d . . . . .
S2 S 0.43969(3) 0.86371(3) 0.33174(2) 0.01739(8) Uani 1 1 d . . . . .
S3 S 0.39288(3) 0.50350(3) 0.40829(2) 0.02148(9) Uani 1 1 d . . . . .
Cu1 Cu 0.13712(2) 0.71667(2) 0.34221(2) 0.01130(5) Uani 1 1 d . . . . .
Cl1 Cl 0.65317(4) 0.39167(4) 0.32756(2) 0.03631(11) Uani 1 1 d D . . . .
Cl2 Cl 0.77587(4) 0.36809(6) 0.42614(2) 0.05139(16) Uani 1 1 d D . . . .
F3 F 0.54070(14) 0.78112(12) 0.44979(6) 0.0431(4) Uani 0.884(3) 1 d D U P A 1
F2 F 0.46576(16) 0.66938(18) 0.50394(10) 0.0684(8) Uani 0.884(3) 1 d D U P A 1
F1 F 0.59279(8) 0.61273(8) 0.45379(4) 0.0280(2) Uani 1 1 d D U . . .
F2A F 0.4977(15) 0.6344(13) 0.5137(8) 0.0684(8) Uani 0.116(3) 1 d D U P A 2
F4A F 0.6334(8) 0.7475(9) 0.5042(5) 0.0400(4) Uani 0.116(3) 1 d D U P A 2
F3A F 0.4899(10) 0.7368(10) 0.4426(4) 0.0431(4) Uani 0.116(3) 1 d D U P A 2


_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
C25 C26 1.405(2) . ?
C25 C30 1.397(2) . ?
C25 P1 1.8227(15) . ?
C26 C27 1.392(2) . ?
C27 C28 1.392(2) . ?
C28 C29 1.391(2) . ?
C29 C30 1.394(2) . ?
C20 C19 1.402(2) . ?
C20 C21 1.395(2) . ?
C19 C24 1.398(2) . ?
C19 P1 1.8291(15) . ?
C24 C23 1.392(2) . ?
C23 C22 1.392(2) . ?
C22 C21 1.392(2) . ?
C18 C17 1.3996(19) . ?
C18 C13 1.399(2) . ?
C18 P1 1.8265(14) . ?
C17 C16 1.392(2) . ?
C16 C15 1.389(2) . ?
C15 C14 1.389(2) . ?
C14 C13 1.388(2) . ?
C13 O1 1.3953(16) . ?
C12 C11 1.389(2) . ?
C12 C7 1.398(2) . ?
C12 O1 1.3958(17) . ?
C11 C10 1.393(2) . ?
C10 C9 1.388(2) . ?
C9 C8 1.389(2) . ?
C8 C7 1.402(2) . ?
C7 P2 1.8303(15) . ?
C37 C42 1.397(2) . ?
C37 C38 1.396(2) . ?
C37 P2 1.8286(14) . ?
C42 C41 1.393(2) . ?
C41 C40 1.389(2) . ?
C40 C39 1.385(2) . ?
C39 C38 1.397(2) . ?
C31 C36 1.396(2) . ?
C31 C32 1.400(2) . ?
C31 P2 1.8291(15) . ?
C36 C35 1.394(2) . ?
C35 C34 1.389(2) . ?
C34 C33 1.391(2) . ?
C33 C32 1.393(2) . ?
C4 N2 1.3180(19) . ?
C4 S1 1.7613(16) . ?
C4 S3 1.7029(15) . ?
C5 C6 1.367(2) . ?
C5 S3 1.7040(17) . ?
C6 N2 1.372(2) . ?
C3 N1 1.3215(19) . ?
C3 S1 1.7603(15) . ?
C3 S2 1.7041(15) . ?
C2 C1 1.364(2) . ?
C2 N1 1.375(2) . ?
C1 S2 1.7052(16) . ?
B1 F4 1.411(2) . ?
B1 F3 1.386(2) . ?
B1 F2 1.375(2) . ?
B1 F1 1.394(2) . ?
B1 F2A 1.381(7) . ?
B1 F4A 1.346(7) . ?
B1 F3A 1.382(6) . ?
C43 Cl1 1.7634(19) . ?
C43 Cl2 1.7688(18) . ?
N1 Cu1 2.1210(12) . ?
N2 Cu1 2.0842(12) . ?
O2 S1 1.4332(11) . ?
O3 S1 1.4354(12) . ?
P1 Cu1 2.2357(4) . ?
P2 Cu1 2.2733(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
C26 C25 P1 122.33(11) . . ?
C30 C25 C26 119.05(13) . . ?
C30 C25 P1 118.53(11) . . ?
C27 C26 C25 120.19(14) . . ?
C28 C27 C26 120.17(15) . . ?
C29 C28 C27 120.11(15) . . ?
C28 C29 C30 119.90(15) . . ?
C29 C30 C25 120.58(14) . . ?
C21 C20 C19 120.42(14) . . ?
C20 C19 P1 117.71(11) . . ?
C24 C19 C20 119.17(14) . . ?
C24 C19 P1 123.11(11) . . ?
C23 C24 C19 120.17(14) . . ?
C24 C23 C22 120.43(14) . . ?
C21 C22 C23 119.85(14) . . ?
C22 C21 C20 119.95(14) . . ?
C17 C18 P1 124.22(11) . . ?
C13 C18 C17 117.58(13) . . ?
C13 C18 P1 117.93(10) . . ?
C16 C17 C18 120.78(14) . . ?
C15 C16 C17 120.32(14) . . ?
C16 C15 C14 119.97(15) . . ?
C13 C14 C15 119.19(14) . . ?
C14 C13 C18 122.14(13) . . ?
C14 C13 O1 121.73(13) . . ?
O1 C13 C18 116.11(12) . . ?
C11 C12 C7 121.82(13) . . ?
C11 C12 O1 118.49(13) . . ?
O1 C12 C7 119.61(13) . . ?
C12 C11 C10 119.47(14) . . ?
C9 C10 C11 119.73(14) . . ?
C10 C9 C8 120.39(14) . . ?
C9 C8 C7 120.93(14) . . ?
C12 C7 C8 117.64(13) . . ?
C12 C7 P2 120.90(11) . . ?
C8 C7 P2 121.39(11) . . ?
C42 C37 P2 122.11(11) . . ?
C38 C37 C42 119.22(13) . . ?
C38 C37 P2 118.57(11) . . ?
C41 C42 C37 120.32(15) . . ?
C40 C41 C42 119.95(15) . . ?
C39 C40 C41 120.31(14) . . ?
C40 C39 C38 119.82(15) . . ?
C37 C38 C39 120.34(15) . . ?
C36 C31 C32 119.19(14) . . ?
C36 C31 P2 123.60(11) . . ?
C32 C31 P2 117.14(11) . . ?
C35 C36 C31 120.32(14) . . ?
C34 C35 C36 120.18(15) . . ?
C35 C34 C33 119.91(15) . . ?
C34 C33 C32 120.10(15) . . ?
C33 C32 C31 120.30(15) . . ?
N2 C4 S1 120.91(11) . . ?
N2 C4 S3 116.22(11) . . ?
S3 C4 S1 122.87(9) . . ?
C6 C5 S3 110.78(12) . . ?
C5 C6 N2 114.89(14) . . ?
N1 C3 S1 121.52(11) . . ?
N1 C3 S2 116.26(11) . . ?
S2 C3 S1 122.21(8) . . ?
C1 C2 N1 115.14(14) . . ?
C2 C1 S2 110.79(12) . . ?
F3 B1 F4 107.65(16) . . ?
F3 B1 F1 110.60(14) . . ?
F2 B1 F4 107.35(18) . . ?
F2 B1 F3 110.42(18) . . ?
F2 B1 F1 112.13(16) . . ?
F1 B1 F4 108.52(14) . . ?
F2A B1 F1 95.7(8) . . ?
F2A B1 F3A 107.9(12) . . ?
F4A B1 F1 107.4(6) . . ?
F4A B1 F2A 118.7(12) . . ?
F4A B1 F3A 122.4(8) . . ?
F3A B1 F1 99.3(5) . . ?
Cl1 C43 Cl2 110.93(10) . . ?
C3 N1 C2 108.98(12) . . ?
C3 N1 Cu1 119.45(10) . . ?
C2 N1 Cu1 121.21(10) . . ?
C4 N2 C6 109.31(12) . . ?
C4 N2 Cu1 126.40(10) . . ?
C6 N2 Cu1 124.29(10) . . ?
C13 O1 C12 115.69(11) . . ?
C25 P1 C19 102.64(6) . . ?
C25 P1 C18 104.22(6) . . ?
C25 P1 Cu1 118.96(5) . . ?
C19 P1 Cu1 114.18(5) . . ?
C18 P1 C19 104.58(7) . . ?
C18 P1 Cu1 110.82(5) . . ?
C7 P2 Cu1 115.39(5) . . ?
C37 P2 C7 104.21(6) . . ?
C37 P2 C31 104.15(7) . . ?
C37 P2 Cu1 116.81(5) . . ?
C31 P2 C7 102.10(6) . . ?
C31 P2 Cu1 112.53(5) . . ?
C3 S1 C4 101.15(7) . . ?
O2 S1 C4 108.40(7) . . ?
O2 S1 C3 108.55(7) . . ?
O2 S1 O3 120.67(7) . . ?
O3 S1 C4 108.21(7) . . ?
O3 S1 C3 108.11(7) . . ?
C3 S2 C1 88.78(7) . . ?
C4 S3 C5 88.79(8) . . ?
N1 Cu1 P1 127.79(4) . . ?
N1 Cu1 P2 102.07(4) . . ?
N2 Cu1 N1 93.47(5) . . ?
N2 Cu1 P1 110.61(4) . . ?
N2 Cu1 P2 108.59(4) . . ?
P1 Cu1 P2 112.013(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 C26 C27 C28 0.5(2) . . . . ?
C26 C25 C30 C29 0.0(2) . . . . ?
C26 C25 P1 C19 46.09(13) . . . . ?
C26 C25 P1 C18 -62.75(13) . . . . ?
C26 C25 P1 Cu1 173.24(10) . . . . ?
C26 C27 C28 C29 -0.1(2) . . . . ?
C27 C28 C29 C30 -0.3(2) . . . . ?
C28 C29 C30 C25 0.3(2) . . . . ?
C30 C25 C26 C27 -0.4(2) . . . . ?
C30 C25 P1 C19 -130.61(12) . . . . ?
C30 C25 P1 C18 120.54(12) . . . . ?
C30 C25 P1 Cu1 -3.46(13) . . . . ?
C20 C19 C24 C23 -1.0(2) . . . . ?
C20 C19 P1 C25 85.68(12) . . . . ?
C20 C19 P1 C18 -165.75(11) . . . . ?
C20 C19 P1 Cu1 -44.46(12) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C19 C24 C23 C22 0.2(2) . . . . ?
C24 C19 P1 C25 -93.36(13) . . . . ?
C24 C19 P1 C18 15.21(14) . . . . ?
C24 C19 P1 Cu1 136.49(11) . . . . ?
C24 C23 C22 C21 0.8(2) . . . . ?
C23 C22 C21 C20 -0.9(2) . . . . ?
C21 C20 C19 C24 0.9(2) . . . . ?
C21 C20 C19 P1 -178.22(11) . . . . ?
C18 C17 C16 C15 -0.2(3) . . . . ?
C18 C13 O1 C12 145.46(13) . . . . ?
C17 C18 C13 C14 1.4(2) . . . . ?
C17 C18 C13 O1 179.97(13) . . . . ?
C17 C18 P1 C25 -6.06(15) . . . . ?
C17 C18 P1 C19 -113.47(13) . . . . ?
C17 C18 P1 Cu1 123.05(12) . . . . ?
C17 C16 C15 C14 1.2(3) . . . . ?
C16 C15 C14 C13 -0.9(3) . . . . ?
C15 C14 C13 C18 -0.4(2) . . . . ?
C15 C14 C13 O1 -178.91(14) . . . . ?
C14 C13 O1 C12 -35.93(19) . . . . ?
C13 C18 C17 C16 -1.1(2) . . . . ?
C13 C18 P1 C25 -179.90(11) . . . . ?
C13 C18 P1 C19 72.70(12) . . . . ?
C13 C18 P1 Cu1 -50.78(12) . . . . ?
C12 C11 C10 C9 0.5(2) . . . . ?
C12 C7 P2 C37 92.69(12) . . . . ?
C12 C7 P2 C31 -159.12(11) . . . . ?
C12 C7 P2 Cu1 -36.75(13) . . . . ?
C11 C12 C7 C8 -1.1(2) . . . . ?
C11 C12 C7 P2 175.92(11) . . . . ?
C11 C12 O1 C13 101.93(15) . . . . ?
C11 C10 C9 C8 -1.3(2) . . . . ?
C10 C9 C8 C7 1.0(2) . . . . ?
C9 C8 C7 C12 0.2(2) . . . . ?
C9 C8 C7 P2 -176.80(11) . . . . ?
C8 C7 P2 C37 -90.42(12) . . . . ?
C8 C7 P2 C31 17.77(13) . . . . ?
C8 C7 P2 Cu1 140.15(10) . . . . ?
C7 C12 C11 C10 0.8(2) . . . . ?
C7 C12 O1 C13 -81.13(15) . . . . ?
C37 C42 C41 C40 0.0(2) . . . . ?
C42 C37 C38 C39 1.9(2) . . . . ?
C42 C37 P2 C7 29.98(14) . . . . ?
C42 C37 P2 C31 -76.68(13) . . . . ?
C42 C37 P2 Cu1 158.56(11) . . . . ?
C42 C41 C40 C39 1.0(2) . . . . ?
C41 C40 C39 C38 -0.5(2) . . . . ?
C40 C39 C38 C37 -1.0(2) . . . . ?
C38 C37 C42 C41 -1.5(2) . . . . ?
C38 C37 P2 C7 -153.74(12) . . . . ?
C38 C37 P2 C31 99.59(12) . . . . ?
C38 C37 P2 Cu1 -25.16(13) . . . . ?
C31 C36 C35 C34 -0.3(3) . . . . ?
C36 C31 C32 C33 0.8(2) . . . . ?
C36 C31 P2 C7 -107.71(13) . . . . ?
C36 C31 P2 C37 0.52(15) . . . . ?
C36 C31 P2 Cu1 127.98(12) . . . . ?
C36 C35 C34 C33 0.7(3) . . . . ?
C35 C34 C33 C32 -0.3(3) . . . . ?
C34 C33 C32 C31 -0.4(2) . . . . ?
C32 C31 C36 C35 -0.4(2) . . . . ?
C32 C31 P2 C7 75.46(13) . . . . ?
C32 C31 P2 C37 -176.30(12) . . . . ?
C32 C31 P2 Cu1 -48.85(13) . . . . ?
C5 C6 N2 C4 -0.40(19) . . . . ?
C5 C6 N2 Cu1 179.23(11) . . . . ?
C6 C5 S3 C4 -1.02(13) . . . . ?
C2 C1 S2 C3 0.86(12) . . . . ?
C1 C2 N1 C3 -1.67(18) . . . . ?
C1 C2 N1 Cu1 143.05(11) . . . . ?
N1 C3 S1 C4 -69.49(13) . . . . ?
N1 C3 S1 O2 176.59(12) . . . . ?
N1 C3 S1 O3 44.07(14) . . . . ?
N1 C3 S2 C1 -1.95(12) . . . . ?
N1 C2 C1 S2 0.29(18) . . . . ?
N2 C4 S1 C3 47.56(13) . . . . ?
N2 C4 S1 O2 161.60(12) . . . . ?
N2 C4 S1 O3 -65.91(14) . . . . ?
N2 C4 S3 C5 0.87(13) . . . . ?
O1 C12 C11 C10 177.63(13) . . . . ?
O1 C12 C7 C8 -177.91(12) . . . . ?
O1 C12 C7 P2 -0.91(18) . . . . ?
P1 C25 C26 C27 -177.12(11) . . . . ?
P1 C25 C30 C29 176.84(12) . . . . ?
P1 C19 C24 C23 178.07(11) . . . . ?
P1 C18 C17 C16 -174.93(13) . . . . ?
P1 C18 C13 C14 175.62(12) . . . . ?
P1 C18 C13 O1 -5.78(17) . . . . ?
P2 C37 C42 C41 174.77(12) . . . . ?
P2 C37 C38 C39 -174.44(12) . . . . ?
P2 C31 C36 C35 -177.20(12) . . . . ?
P2 C31 C32 C33 177.79(12) . . . . ?
S1 C4 N2 C6 178.41(11) . . . . ?
S1 C4 N2 Cu1 -1.20(18) . . . . ?
S1 C4 S3 C5 -177.96(11) . . . . ?
S1 C3 N1 C2 -178.07(11) . . . . ?
S1 C3 N1 Cu1 36.50(16) . . . . ?
S1 C3 S2 C1 178.52(10) . . . . ?
S2 C3 N1 C2 2.40(16) . . . . ?
S2 C3 N1 Cu1 -143.04(8) . . . . ?
S2 C3 S1 C4 110.02(10) . . . . ?
S2 C3 S1 O2 -3.90(12) . . . . ?
S2 C3 S1 O3 -136.42(9) . . . . ?
S3 C4 N2 C6 -0.44(16) . . . . ?
S3 C4 N2 Cu1 179.94(7) . . . . ?
S3 C4 S1 C3 -133.66(10) . . . . ?
S3 C4 S1 O2 -19.62(12) . . . . ?
S3 C4 S1 O3 112.86(10) . . . . ?
S3 C5 C6 N2 1.03(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mw297_p
_database_code_depnum_ccdc_archive 'CCDC 1863163'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_audit_creation_date             2018-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90.02 H84.06 Cu2 N2 O2 P4 S2, 2.04(B F4), 2(C4 H10 O)'
_chemical_formula_sum            'C98.02 H104.06 B2.04 Cu2 F8.16 N2 O4 P4 S2'
_chemical_formula_weight         1866.30
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6003(14)
_cell_length_b                   13.8878(15)
_cell_length_c                   15.3231(16)
_cell_angle_alpha                72.305(4)
_cell_angle_beta                 71.948(4)
_cell_angle_gamma                66.698(4)
_cell_volume                     2290.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0867 before and 0.0333 after correction. The Ratio of minimum to maximum transmission is 0.9327. 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    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.234
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30305
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9784
_reflns_number_total             11409
_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       'Bruker APEX2'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         11409
_refine_ls_number_restraints     794
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+1.1968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H7BC, H7AA}
2. Others
 Fixed Uiso: H2(0.057) H4A(0.043) H4B(0.043) H5A(0.046) H5B(0.046) H6A(0.053)
 H6B(0.053) H7BC(0.078) H7BD(0.078) H7AA(0.078) H7AB(0.078) H7CE(0.078)
 H7CF(0.078) H8AA(0.072) H8AB(0.072) H9AA(0.17) H9AB(0.17) H9AC(0.17)
 H11(0.039) H12(0.046) H13(0.047) H14(0.039) H17(0.03) H18(0.032) H19(0.031)
 H20(0.028) H23(0.033) H24(0.041) H25(0.044) H26(0.046) H27(0.039) H29(0.038)
 H30(0.046) H31(0.049) H32(0.045) H33(0.035) H35(0.037) H36(0.047) H37(0.048)
 H38(0.044) H39(0.035) H41(0.053) H42(0.064) H43(0.066) H44(0.06) H45(0.046)
 H8A(0.072) H8B(0.072) H8BA(0.09) H8BB(0.09) H9A(0.134) H9B(0.134) H9C(0.134)
 H9BA(0.105) H9BB(0.105) H9BC(0.105) H48A(0.049) H48B(0.049) H47A(0.065)
 H47B(0.065) H46A(0.089) H46B(0.089) H46C(0.089) H49A(0.135) H49B(0.135)
 H49C(0.135) H48C(0.049) H48D(0.049) H46D(0.089) H46E(0.089) H46F(0.089)
 H47C(0.065) H47D(0.065) H49D(0.135) H49E(0.135) H49F(0.135)
 Fixed X: H2(0.838036) H4A(1.064415) H4B(1.014487) H5A(0.822254) H5B(0.880787)
 H6A(0.947165) H6B(0.998035) H7BC(0.761269) H7BD(0.803803) H7AA(0.756143)
 H7AB(0.812002) H7CE(0.753963) H7CF(0.832392) H8AA(0.932047) H8AB(0.792461)
 H9AA(0.880733) H9AB(0.89985) H9AC(0.768771) H11(1.469712) H12(1.488205)
 H13(1.377437) H14(1.250301) H17(1.379849) H18(1.436049) H19(1.338703)
 H20(1.185885) H23(1.011284) H24(0.838825) H25(0.670241) H26(0.672843)
 H27(0.845884) H29(1.194333) H30(1.161623) H31(0.998172) H32(0.868386)
 H33(0.901233) H35(1.536117) H36(1.664537) H37(1.645578) H38(1.499143)
 H39(1.368395) H41(1.222535) H42(1.256001) H43(1.418169) H44(1.547678)
 H45(1.518441) H8A(0.89965) H8B(0.94366) H8BA(0.738526) H8BB(0.833979)
 H9A(0.791161) H9B(0.701683) H9C(0.748656) H9BA(0.906999) H9BB(0.901103)
 H9BC(0.992117) H48A(1.40051) H48B(1.425805) H47A(1.32592) H47B(1.291843)
 H46A(1.090991) H46B(1.122869) H46C(1.149555) H49A(1.429688) H49B(1.324552)
 H49C(1.296164) H48C(1.254624) H48D(1.37965) H46D(1.149794) H46E(1.141893)
 H46F(1.134384) H47C(1.329568) H47D(1.328738) H49D(1.47409) H49E(1.345559)
 H49F(1.397909)
 Fixed Y: H2(0.276323) H4A(0.165983) H4B(0.255354) H5A(0.239226) H5B(0.141939)
 H6A(0.138991) H6B(0.040868) H7BC(0.122781) H7BD(0.032284) H7AA(0.120838)
 H7AB(0.018159) H7CE(0.119508) H7CF(0.002657) H8AA(-0.081744) H8AB(-0.06165)
 H9AA(-0.024283) H9AB(0.075503) H9AC(0.073504) H11(0.085484) H12(-0.089471)
 H13(-0.122635) H14(0.020779) H17(0.126612) H18(0.203492) H19(0.382605)
 H20(0.487693) H23(0.324168) H24(0.285234) H25(0.358989) H26(0.471218)
 H27(0.507642) H29(0.599079) H30(0.778626) H31(0.875227) H32(0.791695)
 H33(0.611287) H35(0.181156) H36(0.236049) H37(0.415946) H38(0.543775)
 H39(0.490794) H41(0.261003) H42(0.270149) H43(0.313653) H44(0.346782)
 H45(0.33301) H8A(0.031044) H8B(-0.073697) H8BA(0.012766) H8BB(0.064176) H9A(-
 0.085399) H9B(0.02205) H9C(-0.084736) H9BA(-0.130577) H9BB(-0.137582) H9BC(-
 0.088176) H48A(-0.077031) H48B(0.009375) H47A(-0.044448) H47B(-0.127143) H46A(-
 0.030298) H46B(0.055774) H46C(-0.064071) H49A(0.061371) H49B(0.148537)
 H49C(0.063623) H48C(0.012151) H48D(-0.083357) H46D(0.037253) H46E(0.051645)
 H46F(-0.055927) H47C(-0.048313) H47D(-0.125257) H49D(0.051165) H49E(0.137763)
 H49F(0.043041)
 Fixed Z: H2(0.605576) H4A(0.453433) H4B(0.368062) H5A(0.441668) H5B(0.519262)
 H6A(0.323677) H6B(0.403845) H7BC(0.38148) H7BD(0.468478) H7AA(0.388872)
 H7AB(0.464937) H7CE(0.415264) H7CF(0.457555) H8AA(0.351811) H8AB(0.374288)
 H9AA(0.206144) H9AB(0.222811) H9AC(0.239899) H11(0.426158) H12(0.431803)
 H13(0.354167) H14(0.267067) H17(0.115449) H18(-0.0428) H19(-0.102146) H20(-
 0.002723) H23(0.116145) H24(0.140114) H25(0.247958) H26(0.333055)
 H27(0.312095) H29(0.164388) H30(0.090781) H31(0.022434) H32(0.025739)
 H33(0.098319) H35(0.212614) H36(0.075919) H37(0.021374) H38(0.103841)
 H39(0.238302) H41(0.530734) H42(0.669251) H43(0.664179) H44(0.522556)
 H45(0.383487) H8A(0.263875) H8B(0.342811) H8BA(0.335024) H8BB(0.260409)
 H9A(0.285787) H9B(0.320524) H9C(0.395509) H9BA(0.283596) H9BB(0.391101)
 H9BC(0.309531) H48A(-0.072702) H48B(-0.039306) H47A(0.111194) H47B(0.079875)
 H46A(0.12193) H46B(0.149513) H46C(0.210381) H49A(-0.202647) H49B(-0.148847)
 H49C(-0.181122) H48C(-0.075029) H48D(-0.080427) H46D(0.039046) H46E(0.140854)
 H46F(0.129009) H47C(0.140388) H47D(0.080806) H49D(-0.155548) H49E(-0.161443)
 H49F(-0.21776)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu1 Cu 1.13734(2) 0.39244(2) 0.33483(2) 0.02399(7) Uani 1 1 d . . . . .
S1 S 0.87541(6) 0.43009(5) 0.60771(4) 0.05425(18) Uani 1 1 d . . . . .
P1 P 1.32692(4) 0.29769(3) 0.33854(3) 0.02239(9) Uani 1 1 d . . . . .
P2 P 1.07917(3) 0.44838(3) 0.19953(3) 0.02174(9) Uani 1 1 d . . . . .
O1 O 1.20849(10) 0.22199(9) 0.24426(8) 0.0240(2) Uani 1 1 d . . . . .
N1 N 1.01737(13) 0.38695(12) 0.45372(10) 0.0300(3) Uani 1 1 d . . . . .
C1 C 0.97947(17) 0.45544(16) 0.50941(13) 0.0341(4) Uani 1 1 d . . . . .
C2 C 0.8832(2) 0.32225(18) 0.57191(16) 0.0477(6) Uani 1 1 d . . . . .
H2 H 0.838036 0.276323 0.605576 0.057 Uiso 1 1 calc R . . . .
C3 C 0.96231(17) 0.31034(15) 0.48909(13) 0.0345(4) Uani 1 1 d . . . . .
C4 C 0.99346(17) 0.22519(16) 0.43596(14) 0.0357(4) Uani 1 1 d . . . . .
H4A H 1.064415 0.165983 0.453433 0.043 Uiso 1 1 calc R . . . .
H4B H 1.014487 0.255354 0.368062 0.043 Uiso 1 1 calc R . . . .
C5 C 0.89590(18) 0.17966(16) 0.45289(15) 0.0386(4) Uani 1 1 d . . . . .
H5A H 0.822254 0.239226 0.441668 0.046 Uiso 1 1 calc R . . . .
H5B H 0.880787 0.141939 0.519262 0.046 Uiso 1 1 calc R . . . .
C6 C 0.9270(2) 0.10235(17) 0.38982(16) 0.0438(5) Uani 1 1 d . U . . .
H6A H 0.947165 0.138991 0.323677 0.053 Uiso 1 1 calc R . . . .
H6B H 0.998035 0.040868 0.403845 0.053 Uiso 1 1 calc R . . . .
C7 C 0.8292(3) 0.0609(2) 0.4008(2) 0.0649(7) Uani 1 1 d D U . . .
H7BC H 0.761269 0.122781 0.381480 0.078 Uiso 0.421(8) 1 calc R . P A 2
H7BD H 0.803803 0.032284 0.468478 0.078 Uiso 0.421(8) 1 calc R . P A 2
H7AA H 0.756143 0.120838 0.388872 0.078 Uiso 0.395(8) 1 calc R . P A 1
H7AB H 0.812002 0.018159 0.464937 0.078 Uiso 0.395(8) 1 calc R . P A 1
H7CE H 0.753963 0.119508 0.415264 0.078 Uiso 0.188(8) 1 calc R . P A 3
H7CF H 0.832392 0.002657 0.457555 0.078 Uiso 0.188(8) 1 calc R . P A 3
C8A C 0.8536(14) -0.0265(8) 0.3473(6) 0.060(2) Uani 0.421(8) 1 d D U P A 2
H8AA H 0.932047 -0.081744 0.351811 0.072 Uiso 0.421(8) 1 calc R . P A 2
H8AB H 0.792461 -0.061650 0.374288 0.072 Uiso 0.421(8) 1 calc R . P A 2
C9A C 0.8505(13) 0.0296(8) 0.2448(7) 0.113(4) Uani 0.421(8) 1 d D U P A 2
H9AA H 0.880733 -0.024283 0.206144 0.170 Uiso 0.421(8) 1 calc GR . P A 2
H9AB H 0.899850 0.075503 0.222811 0.170 Uiso 0.421(8) 1 calc GR . P A 2
H9AC H 0.768771 0.073504 0.239899 0.170 Uiso 0.421(8) 1 calc GR . P A 2
C10 C 1.34926(14) 0.15927(14) 0.34232(11) 0.0250(3) Uani 1 1 d . . . . .
C11 C 1.42519(17) 0.07263(15) 0.39359(13) 0.0321(4) Uani 1 1 d . . . . .
H11 H 1.469712 0.085484 0.426158 0.039 Uiso 1 1 calc R . . . .
C12 C 1.43593(19) -0.03128(16) 0.39722(14) 0.0383(4) Uani 1 1 d . . . . .
H12 H 1.488205 -0.089471 0.431803 0.046 Uiso 1 1 calc R . . . .
C13 C 1.3708(2) -0.05105(16) 0.35064(15) 0.0390(4) Uani 1 1 d . . . . .
H13 H 1.377437 -0.122635 0.354167 0.047 Uiso 1 1 calc R . . . .
C14 C 1.29562(17) 0.03392(15) 0.29872(13) 0.0325(4) Uani 1 1 d . . . . .
H14 H 1.250301 0.020779 0.267067 0.039 Uiso 1 1 calc R . . . .
C15 C 1.28749(15) 0.13693(14) 0.29361(11) 0.0257(3) Uani 1 1 d . . . . .
C16 C 1.24992(14) 0.26263(13) 0.14998(11) 0.0213(3) Uani 1 1 d . . . . .
C17 C 1.34061(15) 0.19994(14) 0.09161(12) 0.0251(3) Uani 1 1 d . . . . .
H17 H 1.379849 0.126612 0.115449 0.030 Uiso 1 1 calc R . . . .
C18 C 1.37346(15) 0.24579(14) -0.00238(12) 0.0269(3) Uani 1 1 d . . . . .
H18 H 1.436049 0.203492 -0.042800 0.032 Uiso 1 1 calc R . . . .
C19 C 1.31611(15) 0.35217(14) -0.03768(12) 0.0260(3) Uani 1 1 d . . . . .
H19 H 1.338703 0.382605 -0.102146 0.031 Uiso 1 1 calc R . . . .
C20 C 1.22516(14) 0.41452(14) 0.02156(11) 0.0237(3) Uani 1 1 d . . . . .
H20 H 1.185885 0.487693 -0.002723 0.028 Uiso 1 1 calc R . . . .
C21 C 1.19108(13) 0.37058(13) 0.11632(11) 0.0215(3) Uani 1 1 d . . . . .
C22 C 0.94579(14) 0.41977(13) 0.21139(12) 0.0251(3) Uani 1 1 d . . . . .
C23 C 0.94290(15) 0.35381(14) 0.16063(13) 0.0277(3) Uani 1 1 d . . . . .
H23 H 1.011284 0.324168 0.116145 0.033 Uiso 1 1 calc R . . . .
C24 C 0.84028(17) 0.33094(16) 0.17464(15) 0.0345(4) Uani 1 1 d . . . . .
H24 H 0.838825 0.285234 0.140114 0.041 Uiso 1 1 calc R . . . .
C25 C 0.74034(16) 0.37459(17) 0.23872(15) 0.0366(4) Uani 1 1 d . . . . .
H25 H 0.670241 0.358989 0.247958 0.044 Uiso 1 1 calc R . . . .
C26 C 0.74192(16) 0.44087(17) 0.28943(15) 0.0381(4) Uani 1 1 d . . . . .
H26 H 0.672843 0.471218 0.333055 0.046 Uiso 1 1 calc R . . . .
C27 C 0.84446(15) 0.46297(16) 0.27654(14) 0.0322(4) Uani 1 1 d . . . . .
H27 H 0.845884 0.507642 0.312095 0.039 Uiso 1 1 calc R . . . .
C28 C 1.05118(14) 0.58717(13) 0.13828(11) 0.0238(3) Uani 1 1 d . . . . .
C29 C 1.12813(16) 0.63795(16) 0.13600(13) 0.0313(4) Uani 1 1 d . . . . .
H29 H 1.194333 0.599079 0.164388 0.038 Uiso 1 1 calc R . . . .
C30 C 1.10852(19) 0.74459(17) 0.09261(15) 0.0383(4) Uani 1 1 d . . . . .
H30 H 1.161623 0.778626 0.090781 0.046 Uiso 1 1 calc R . . . .
C31 C 1.0118(2) 0.80181(16) 0.05186(16) 0.0406(5) Uani 1 1 d . . . . .
H31 H 0.998172 0.875227 0.022434 0.049 Uiso 1 1 calc R . . . .
C32 C 0.93474(19) 0.75231(15) 0.05389(15) 0.0374(4) Uani 1 1 d . . . . .
H32 H 0.868386 0.791695 0.025739 0.045 Uiso 1 1 calc R . . . .
C33 C 0.95428(16) 0.64513(14) 0.09701(13) 0.0290(4) Uani 1 1 d . . . . .
H33 H 0.901233 0.611287 0.098319 0.035 Uiso 1 1 calc R . . . .
C34 C 1.43866(14) 0.33088(14) 0.23834(11) 0.0237(3) Uani 1 1 d . . . . .
C35 C 1.52762(16) 0.25499(16) 0.19027(13) 0.0312(4) Uani 1 1 d . . . . .
H35 H 1.536117 0.181156 0.212614 0.037 Uiso 1 1 calc R . . . .
C36 C 1.60429(17) 0.28776(19) 0.10914(15) 0.0391(5) Uani 1 1 d . . . . .
H36 H 1.664537 0.236049 0.075919 0.047 Uiso 1 1 calc R . . . .
C37 C 1.59334(18) 0.3942(2) 0.07692(14) 0.0404(5) Uani 1 1 d . . . . .
H37 H 1.645578 0.415946 0.021374 0.048 Uiso 1 1 calc R . . . .
C38 C 1.50586(17) 0.47027(17) 0.12553(15) 0.0370(4) Uani 1 1 d . . . . .
H38 H 1.499143 0.543775 0.103841 0.044 Uiso 1 1 calc R . . . .
C39 C 1.42865(15) 0.43867(15) 0.20552(13) 0.0291(4) Uani 1 1 d . . . . .
H39 H 1.368395 0.490794 0.238302 0.035 Uiso 1 1 calc R . . . .
C40 C 1.36780(16) 0.29560(15) 0.44316(12) 0.0300(4) Uani 1 1 d . . . . .
C41 C 1.28962(19) 0.2776(2) 0.52877(14) 0.0440(5) Uani 1 1 d . . . . .
H41 H 1.222535 0.261003 0.530734 0.053 Uiso 1 1 calc R . . . .
C42 C 1.3089(2) 0.2836(2) 0.61111(15) 0.0535(7) Uani 1 1 d . . . . .
H42 H 1.256001 0.270149 0.669251 0.064 Uiso 1 1 calc R . . . .
C43 C 1.4049(2) 0.30918(19) 0.60799(16) 0.0547(7) Uani 1 1 d . . . . .
H43 H 1.418169 0.313653 0.664179 0.066 Uiso 1 1 calc R . . . .
C44 C 1.4820(2) 0.32833(19) 0.52414(17) 0.0499(6) Uani 1 1 d . . . . .
H44 H 1.547678 0.346782 0.522556 0.060 Uiso 1 1 calc R . . . .
C45 C 1.4643(2) 0.32081(17) 0.44117(15) 0.0382(4) Uani 1 1 d . . . . .
H45 H 1.518441 0.333010 0.383487 0.046 Uiso 1 1 calc R . . . .
F1A F 1.3929(11) -0.3805(9) 0.3216(8) 0.066(2) Uani 0.414(18) 1 d D U P B 2
F2A F 1.2880(11) -0.2060(7) 0.2867(11) 0.066(3) Uani 0.414(18) 1 d D U P B 2
F3A F 1.4754(9) -0.2677(14) 0.2118(9) 0.055(3) Uani 0.414(18) 1 d D U P B 2
F4A F 1.3406(11) -0.3080(6) 0.1777(14) 0.072(3) Uani 0.414(18) 1 d D U P B 2
B1A B 1.3759(9) -0.2926(10) 0.2499(11) 0.048(2) Uani 0.414(18) 1 d D U P B 2
F1B F 1.293(2) -0.3224(17) 0.2396(16) 0.049(5) Uani 0.145(4) 1 d D U P C 3
F2B F 1.2432(13) -0.1585(12) 0.2621(12) 0.064(4) Uani 0.145(4) 1 d D U P C 3
F3B F 1.4376(11) -0.260(2) 0.2259(14) 0.056(4) Uani 0.145(4) 1 d D U P C 3
F4B F 1.3275(10) -0.1855(12) 0.1163(7) 0.079(4) Uani 0.145(4) 1 d D U P C 3
B1B B 1.3284(12) -0.2328(12) 0.2090(9) 0.037(3) Uani 0.145(4) 1 d D U P C 3
C8 C 0.8753(11) -0.0098(10) 0.3274(8) 0.060(2) Uani 0.395(8) 1 d D U P A 1
H8A H 0.899650 0.031044 0.263875 0.072 Uiso 0.395(8) 1 calc R . P A 1
H8B H 0.943660 -0.073697 0.342811 0.072 Uiso 0.395(8) 1 calc R . P A 1
C8B C 0.8185(18) 0.0173(15) 0.3227(14) 0.075(5) Uani 0.188(8) 1 d D U P A 3
H8BA H 0.738526 0.012766 0.335024 0.090 Uiso 0.188(8) 1 calc R . P A 3
H8BB H 0.833979 0.064176 0.260409 0.090 Uiso 0.188(8) 1 calc R . P A 3
C9 C 0.7696(8) -0.0424(8) 0.3328(8) 0.089(3) Uani 0.395(8) 1 d D U P A 1
H9A H 0.791161 -0.085399 0.285787 0.134 Uiso 0.395(8) 1 calc GR . P A 1
H9B H 0.701683 0.022050 0.320524 0.134 Uiso 0.395(8) 1 calc GR . P A 1
H9C H 0.748656 -0.084736 0.395509 0.134 Uiso 0.395(8) 1 calc GR . P A 1
C9B C 0.9133(14) -0.0950(12) 0.3271(14) 0.070(5) Uani 0.188(8) 1 d D U P A 3
H9BA H 0.906999 -0.130577 0.283596 0.105 Uiso 0.188(8) 1 calc GR . P A 3
H9BB H 0.901103 -0.137582 0.391101 0.105 Uiso 0.188(8) 1 calc GR . P A 3
H9BC H 0.992117 -0.088176 0.309531 0.105 Uiso 0.188(8) 1 calc GR . P A 3
B1 B 1.3760(4) -0.3036(5) 0.2675(4) 0.033(2) Uani 0.460(18) 1 d D U P D -1
F1 F 1.4201(9) -0.3992(6) 0.3302(6) 0.057(2) Uani 0.460(18) 1 d DG U P D -1
F2 F 1.3097(7) -0.2210(6) 0.3170(6) 0.0556(19) Uani 0.460(18) 1 d DG U P D -1
F3 F 1.4706(7) -0.2770(9) 0.2008(6) 0.055(2) Uani 0.460(18) 1 d DG U P D -1
F4 F 1.3036(7) -0.3172(4) 0.2220(6) 0.0350(19) Uani 0.460(18) 1 d DG U P D -1
O2 O 1.2590(2) 0.01739(19) -0.00280(14) 0.0564(7) Uani 0.780(4) 1 d D U P E 1
C48 C 1.3692(3) -0.0020(3) -0.0645(2) 0.0408(7) Uani 0.780(4) 1 d D U P E 1
H48A H 1.400510 -0.077031 -0.072702 0.049 Uiso 0.780(4) 1 calc R . P E 1
H48B H 1.425805 0.009375 -0.039306 0.049 Uiso 0.780(4) 1 calc R . P E 1
C47 C 1.2672(4) -0.0517(3) 0.0853(3) 0.0540(9) Uani 0.780(4) 1 d D U P E 1
H47A H 1.325920 -0.044448 0.111194 0.065 Uiso 0.780(4) 1 calc R . P E 1
H47B H 1.291843 -0.127143 0.079875 0.065 Uiso 0.780(4) 1 calc R . P E 1
C46 C 1.1475(3) -0.0199(4) 0.1470(3) 0.0594(10) Uani 0.780(4) 1 d D U P E 1
H46A H 1.090991 -0.030298 0.121930 0.089 Uiso 0.780(4) 1 calc GR . P E 1
H46B H 1.122869 0.055774 0.149513 0.089 Uiso 0.780(4) 1 calc GR . P E 1
H46C H 1.149555 -0.064071 0.210381 0.089 Uiso 0.780(4) 1 calc GR . P E 1
C49 C 1.3535(5) 0.0746(6) -0.1575(3) 0.0903(17) Uani 0.780(4) 1 d D U P E 1
H49A H 1.429688 0.061371 -0.202647 0.135 Uiso 0.780(4) 1 calc GR . P E 1
H49B H 1.324552 0.148537 -0.148847 0.135 Uiso 0.780(4) 1 calc GR . P E 1
H49C H 1.296164 0.063623 -0.181122 0.135 Uiso 0.780(4) 1 calc GR . P E 1
O2A O 1.3528(10) 0.0102(12) 0.0037(7) 0.097(3) Uani 0.220(4) 1 d D U P E 2
C48A C 1.3396(12) -0.0069(12) -0.0766(9) 0.0408(7) Uani 0.220(4) 1 d D U P E 2
H48C H 1.254624 0.012151 -0.075029 0.049 Uiso 0.220(4) 1 calc R . P E 2
H48D H 1.379650 -0.083357 -0.080427 0.049 Uiso 0.220(4) 1 calc R . P E 2
C46A C 1.1708(11) 0.0002(14) 0.1000(11) 0.0594(10) Uani 0.220(4) 1 d D U P E 2
H46D H 1.149794 0.037253 0.039046 0.089 Uiso 0.220(4) 1 calc GR . P E 2
H46E H 1.141893 0.051645 0.140854 0.089 Uiso 0.220(4) 1 calc GR . P E 2
H46F H 1.134384 -0.055927 0.129009 0.089 Uiso 0.220(4) 1 calc GR . P E 2
C47A C 1.3034(11) -0.0498(12) 0.0863(10) 0.0540(9) Uani 0.220(4) 1 d D U P E 2
H47C H 1.329568 -0.048313 0.140388 0.065 Uiso 0.220(4) 1 calc R . P E 2
H47D H 1.328738 -0.125257 0.080806 0.065 Uiso 0.220(4) 1 calc R . P E 2
C49A C 1.394(2) 0.062(2) -0.1601(9) 0.0903(17) Uani 0.220(4) 1 d D U P E 2
H49D H 1.474090 0.051165 -0.155548 0.135 Uiso 0.220(4) 1 calc GR . P E 2
H49E H 1.345559 0.137763 -0.161443 0.135 Uiso 0.220(4) 1 calc GR . P E 2
H49F H 1.397909 0.043041 -0.217760 0.135 Uiso 0.220(4) 1 calc GR . P E 2


_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
Cu1 S1 2.7918(7) 2_766 ?
Cu1 P1 2.2345(5) . ?
Cu1 P2 2.2250(5) . ?
Cu1 N1 1.9773(14) . ?
S1 C1 1.7119(18) . ?
S1 C2 1.704(2) . ?
P1 C10 1.8145(18) . ?
P1 C34 1.8154(17) . ?
P1 C40 1.8187(17) . ?
P2 C21 1.8165(16) . ?
P2 C22 1.8195(17) . ?
P2 C28 1.8133(17) . ?
O1 C15 1.3969(19) . ?
O1 C16 1.3957(19) . ?
N1 C1 1.320(2) . ?
N1 C3 1.381(3) . ?
C1 C1 1.442(4) 2_766 ?
C2 C3 1.358(3) . ?
C3 C4 1.495(3) . ?
C4 C5 1.515(3) . ?
C5 C6 1.518(3) . ?
C6 C7 1.500(4) . ?
C7 C8A 1.546(7) . ?
C7 C8 1.543(7) . ?
C7 C8B 1.556(9) . ?
C8A C9A 1.532(8) . ?
C10 C11 1.400(2) . ?
C10 C15 1.397(2) . ?
C11 C12 1.380(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.373(3) . ?
C16 C17 1.384(2) . ?
C16 C21 1.397(2) . ?
C17 C18 1.390(2) . ?
C18 C19 1.382(3) . ?
C19 C20 1.391(2) . ?
C20 C21 1.396(2) . ?
C22 C23 1.387(3) . ?
C22 C27 1.398(2) . ?
C23 C24 1.389(2) . ?
C24 C25 1.382(3) . ?
C25 C26 1.382(3) . ?
C26 C27 1.386(3) . ?
C28 C29 1.394(2) . ?
C28 C33 1.389(2) . ?
C29 C30 1.382(3) . ?
C30 C31 1.383(3) . ?
C31 C32 1.383(3) . ?
C32 C33 1.388(3) . ?
C34 C35 1.391(2) . ?
C34 C39 1.394(3) . ?
C35 C36 1.395(3) . ?
C36 C37 1.373(3) . ?
C37 C38 1.390(3) . ?
C38 C39 1.383(3) . ?
C40 C41 1.396(3) . ?
C40 C45 1.381(3) . ?
C41 C42 1.389(3) . ?
C42 C43 1.373(4) . ?
C43 C44 1.374(4) . ?
C44 C45 1.397(3) . ?
F1A B1A 1.367(11) . ?
F2A B1A 1.400(8) . ?
F3A B1A 1.341(9) . ?
F4A B1A 1.412(11) . ?
F1B B1B 1.388(15) . ?
F2B B1B 1.404(14) . ?
F3B B1B 1.361(14) . ?
F4B B1B 1.373(14) . ?
C8 C9 1.541(8) . ?
C8B C9B 1.542(9) . ?
B1 F1 1.4022 . ?
B1 F2 1.4022 . ?
B1 F3 1.4028 . ?
B1 F4 1.4019 . ?
O2 C48 1.392(3) . ?
O2 C47 1.406(4) . ?
C48 C49 1.513(5) . ?
C47 C46 1.486(5) . ?
O2A C48A 1.392(6) . ?
O2A C47A 1.402(6) . ?
C48A C49A 1.504(7) . ?
C46A C47A 1.508(7) . ?

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
P1 Cu1 S1 97.60(2) . 2_766 ?
P2 Cu1 S1 108.77(2) . 2_766 ?
P2 Cu1 P1 119.926(17) . . ?
N1 Cu1 S1 79.23(5) . 2_766 ?
N1 Cu1 P1 118.38(5) . . ?
N1 Cu1 P2 119.03(5) . . ?
C1 S1 Cu1 90.17(7) . 2_766 ?
C2 S1 Cu1 179.62(9) . 2_766 ?
C2 S1 C1 89.54(10) . . ?
C10 P1 Cu1 107.71(6) . . ?
C10 P1 C34 104.08(8) . . ?
C10 P1 C40 105.64(8) . . ?
C34 P1 Cu1 117.65(6) . . ?
C34 P1 C40 107.26(8) . . ?
C40 P1 Cu1 113.47(6) . . ?
C21 P2 Cu1 108.47(5) . . ?
C21 P2 C22 104.68(8) . . ?
C22 P2 Cu1 111.39(6) . . ?
C28 P2 Cu1 120.34(6) . . ?
C28 P2 C21 105.25(8) . . ?
C28 P2 C22 105.49(8) . . ?
C16 O1 C15 118.69(12) . . ?
C1 N1 Cu1 124.74(14) . . ?
C1 N1 C3 111.26(15) . . ?
C3 N1 Cu1 123.99(13) . . ?
N1 C1 S1 114.15(15) . . ?
N1 C1 C1 123.9(2) . 2_766 ?
C1 C1 S1 121.95(19) 2_766 . ?
C3 C2 S1 111.35(17) . . ?
N1 C3 C4 119.39(16) . . ?
C2 C3 N1 113.69(18) . . ?
C2 C3 C4 126.91(19) . . ?
C3 C4 C5 114.40(16) . . ?
C4 C5 C6 112.28(17) . . ?
C7 C6 C5 113.6(2) . . ?
C6 C7 C8A 118.7(6) . . ?
C6 C7 C8 105.4(4) . . ?
C6 C7 C8B 122.9(10) . . ?
C9A C8A C7 106.9(7) . . ?
C11 C10 P1 122.68(14) . . ?
C15 C10 P1 119.37(12) . . ?
C15 C10 C11 117.94(16) . . ?
C12 C11 C10 120.59(18) . . ?
C11 C12 C13 120.26(17) . . ?
C12 C13 C14 119.99(19) . . ?
C15 C14 C13 119.42(19) . . ?
C10 C15 O1 119.04(15) . . ?
C14 C15 O1 119.05(16) . . ?
C14 C15 C10 121.73(16) . . ?
O1 C16 C21 115.85(14) . . ?
C17 C16 O1 122.75(15) . . ?
C17 C16 C21 121.36(15) . . ?
C16 C17 C18 119.08(16) . . ?
C19 C18 C17 120.75(16) . . ?
C18 C19 C20 119.73(15) . . ?
C19 C20 C21 120.62(16) . . ?
C16 C21 P2 118.19(12) . . ?
C20 C21 P2 123.28(13) . . ?
C20 C21 C16 118.46(15) . . ?
C23 C22 P2 122.22(13) . . ?
C23 C22 C27 119.30(16) . . ?
C27 C22 P2 118.44(14) . . ?
C22 C23 C24 120.19(17) . . ?
C25 C24 C23 120.08(19) . . ?
C24 C25 C26 120.28(18) . . ?
C25 C26 C27 119.89(18) . . ?
C26 C27 C22 120.25(19) . . ?
C29 C28 P2 118.11(13) . . ?
C33 C28 P2 122.58(13) . . ?
C33 C28 C29 119.26(16) . . ?
C30 C29 C28 120.30(17) . . ?
C29 C30 C31 120.11(18) . . ?
C32 C31 C30 120.08(18) . . ?
C31 C32 C33 120.05(18) . . ?
C32 C33 C28 120.20(17) . . ?
C35 C34 P1 122.98(14) . . ?
C35 C34 C39 119.42(16) . . ?
C39 C34 P1 117.46(13) . . ?
C34 C35 C36 119.72(19) . . ?
C37 C36 C35 120.49(19) . . ?
C36 C37 C38 120.07(18) . . ?
C39 C38 C37 119.86(19) . . ?
C38 C39 C34 120.43(18) . . ?
C41 C40 P1 116.93(15) . . ?
C45 C40 P1 123.70(15) . . ?
C45 C40 C41 119.06(18) . . ?
C42 C41 C40 120.7(2) . . ?
C43 C42 C41 119.6(2) . . ?
C42 C43 C44 120.4(2) . . ?
C43 C44 C45 120.3(2) . . ?
C40 C45 C44 119.9(2) . . ?
F1A B1A F2A 108.1(8) . . ?
F1A B1A F4A 112.5(7) . . ?
F2A B1A F4A 109.0(8) . . ?
F3A B1A F1A 110.8(8) . . ?
F3A B1A F2A 108.4(7) . . ?
F3A B1A F4A 107.9(10) . . ?
F1B B1B F2B 105.0(14) . . ?
F3B B1B F1B 109.3(16) . . ?
F3B B1B F2B 111.0(13) . . ?
F3B B1B F4B 110.8(13) . . ?
F4B B1B F1B 113.6(14) . . ?
F4B B1B F2B 107.0(13) . . ?
C9 C8 C7 104.7(7) . . ?
C9B C8B C7 104.7(11) . . ?
F1 B1 F2 109.5 . . ?
F1 B1 F3 109.5 . . ?
F2 B1 F3 109.4 . . ?
F4 B1 F1 109.5 . . ?
F4 B1 F2 109.5 . . ?
F4 B1 F3 109.5 . . ?
C48 O2 C47 110.8(3) . . ?
O2 C48 C49 107.9(3) . . ?
O2 C47 C46 106.5(3) . . ?
C48A O2A C47A 112.6(13) . . ?
O2A C48A C49A 107.8(7) . . ?
O2A C47A C46A 107.2(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mw292_p
_database_code_depnum_ccdc_archive 'CCDC 1863161'
_audit_update_record             
;
2018-08-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_audit_creation_date             2018-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C42 H32 Cu N2 O P2 S3, B F4, 0.17(C H2 Cl2), 0.33(C4 H10 O1)'
_chemical_formula_sum            'C43.49 H35.63 B Cl0.34 Cu F4 N2 O1.33 P2 S3'
_chemical_formula_weight         928.05
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.0385(9)
_cell_length_b                   44.590(3)
_cell_length_c                   14.4382(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.266(2)
_cell_angle_gamma                90
_cell_volume                     8370.9(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.361
_cell_measurement_theta_min      2.406
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1183 before and 0.0450 after correction. The Ratio of minimum to maximum transmission is 0.8719. 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    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            68044
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         0.913
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14185
_reflns_number_total             17006
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         17006
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+5.0842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0886
_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. Restrained distances
 Cl1-C6C \\sim Cl2-C6C
 with sigma of 0.01
 C1C-C2C \\sim C5C-C4C
 with sigma of 0.01
 O1C-C4C \\sim O1C-C2C
 with sigma of 0.01
3. Others
 Sof(O1C)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=
 Sof(C4C)=Sof(H4CA)=Sof(H4CB)=Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(H5CC)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C6C)=Sof(H6CA)=Sof(H6CB)=FVAR(1)
 Sof(F1BB)=Sof(F2BB)=Sof(F3BB)=Sof(F4BB)=1-FVAR(2)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C6C(H6CA,H6CB), C2C(H2CA,H2CB), C4C(H4CA,H4CB)
4.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A), C10A(H10A),
 C11A(H11A), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C20A(H20A),
 C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A),
 C28A(H28A), C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A),
 C42A(H42A), C1B(H1B), C2B(H2B), C5B(H5B), C6B(H6B), C8B(H8B), C9B(H9B),
 C10B(H10B), C11B(H11B), C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B),
 C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B), C24B(H24B), C26B(H26B),
 C27B(H27B), C28B(H28B), C29B(H29B), C30B(H30B), C32B(H32B), C33B(H33B),
 C34B(H34B), C35B(H35B), C36B(H36B), C38B(H38B), C39B(H39B), C40B(H40B),
 C41B(H41B), C42B(H42B)
4.c Idealised Me refined as rotating group:
 C1C(H1CA,H1CB,H1CC), C5C(H5CA,H5CB,H5CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu1A Cu 0.14409(2) 0.28614(2) 1.02892(2) 0.01841(6) Uani 1 1 d . . . . .
S1A S 0.05219(5) 0.22209(2) 1.12919(5) 0.03464(15) Uani 1 1 d . . . . .
S2A S 0.26515(5) 0.19613(2) 1.13443(5) 0.03513(15) Uani 1 1 d . . . . .
S3A S -0.07179(7) 0.26049(2) 1.24767(7) 0.0606(2) Uani 1 1 d . . . . .
P1A P 0.06327(4) 0.27839(2) 0.88735(4) 0.01926(12) Uani 1 1 d . . . . .
P2A P 0.24032(4) 0.32783(2) 1.04011(3) 0.01662(11) Uani 1 1 d . . . . .
O1A O 0.25858(11) 0.30355(3) 0.84924(9) 0.0209(3) Uani 1 1 d . . . . .
N1A N 0.22654(13) 0.24920(4) 1.07462(12) 0.0215(4) Uani 1 1 d . . . . .
N2A N 0.04622(13) 0.28367(4) 1.13382(12) 0.0234(4) Uani 1 1 d . . . . .
C1A C 0.32924(17) 0.24383(5) 1.06450(16) 0.0267(5) Uani 1 1 d . . . . .
H1A H 0.373118 0.258360 1.039954 0.032 Uiso 1 1 calc R . . . .
C2A C 0.36279(19) 0.21635(6) 1.09213(18) 0.0358(6) Uani 1 1 d . . . . .
H2A H 0.431085 0.209256 1.088547 0.043 Uiso 1 1 calc R . . . .
C3A C 0.18353(17) 0.22601(5) 1.11205(15) 0.0243(5) Uani 1 1 d . . . . .
C4A C 0.01823(18) 0.25786(5) 1.16689(17) 0.0298(5) Uani 1 1 d . . . . .
C5A C -0.0720(2) 0.29865(7) 1.2344(2) 0.0521(8) Uani 1 1 d . . . . .
H5A H -0.114311 0.312076 1.265618 0.062 Uiso 1 1 calc R . . . .
C6A C -0.00419(18) 0.30694(6) 1.17375(17) 0.0323(5) Uani 1 1 d . . . . .
H6A H 0.008152 0.327361 1.159412 0.039 Uiso 1 1 calc R . . . .
C7A C 0.08074(16) 0.31052(5) 0.81179(14) 0.0211(4) Uani 1 1 d . . . . .
C8A C 0.00066(18) 0.32675(5) 0.76672(15) 0.0264(5) Uani 1 1 d . . . . .
H8A H -0.068354 0.320652 0.772670 0.032 Uiso 1 1 calc R . . . .
C9A C 0.0200(2) 0.35167(6) 0.71325(16) 0.0337(6) Uani 1 1 d . . . . .
H9A H -0.035546 0.362558 0.683102 0.040 Uiso 1 1 calc R . . . .
C10A C 0.1205(2) 0.36068(6) 0.70386(16) 0.0336(6) Uani 1 1 d . . . . .
H10A H 0.133477 0.377475 0.665985 0.040 Uiso 1 1 calc R . . . .
C11A C 0.20238(18) 0.34536(5) 0.74936(15) 0.0276(5) Uani 1 1 d . . . . .
H11A H 0.271186 0.351701 0.743657 0.033 Uiso 1 1 calc R . . . .
C12A C 0.18167(16) 0.32068(5) 0.80314(14) 0.0211(4) Uani 1 1 d . . . . .
C13A C 0.34956(16) 0.31737(5) 0.88422(14) 0.0207(4) Uani 1 1 d . . . . .
C14A C 0.43187(17) 0.31880(5) 0.82927(15) 0.0263(5) Uani 1 1 d . . . . .
H14A H 0.424902 0.311748 0.767030 0.032 Uiso 1 1 calc R . . . .
C15A C 0.52488(18) 0.33063(6) 0.86580(16) 0.0295(5) Uani 1 1 d . . . . .
H15A H 0.581666 0.331877 0.828387 0.035 Uiso 1 1 calc R . . . .
C16A C 0.53450(17) 0.34054(5) 0.95651(16) 0.0281(5) Uani 1 1 d . . . . .
H16A H 0.598489 0.348252 0.981828 0.034 Uiso 1 1 calc R . . . .
C17A C 0.45135(17) 0.33934(5) 1.01105(15) 0.0246(5) Uani 1 1 d . . . . .
H17A H 0.458926 0.346499 1.073149 0.029 Uiso 1 1 calc R . . . .
C18A C 0.35663(16) 0.32776(5) 0.97611(14) 0.0189(4) Uani 1 1 d . . . . .
C19A C 0.10276(16) 0.24685(5) 0.81720(16) 0.0252(5) Uani 1 1 d . . . . .
C20A C 0.10504(18) 0.24919(6) 0.72094(17) 0.0335(6) Uani 1 1 d . . . . .
H20A H 0.089280 0.267777 0.691044 0.040 Uiso 1 1 calc R . . . .
C21A C 0.1303(2) 0.22446(7) 0.6687(2) 0.0456(7) Uani 1 1 d . . . . .
H21A H 0.130657 0.226098 0.603097 0.055 Uiso 1 1 calc R . . . .
C22A C 0.1547(2) 0.19750(7) 0.7119(2) 0.0454(7) Uani 1 1 d . . . . .
H22A H 0.172468 0.180673 0.676072 0.055 Uiso 1 1 calc R . . . .
C23A C 0.1535(2) 0.19495(6) 0.8069(2) 0.0425(7) Uani 1 1 d . . . . .
H23A H 0.170509 0.176382 0.836406 0.051 Uiso 1 1 calc R . . . .
C24A C 0.12723(18) 0.21965(5) 0.86004(18) 0.0325(6) Uani 1 1 d . . . . .
H24A H 0.126143 0.217802 0.925508 0.039 Uiso 1 1 calc R . . . .
C25A C -0.07662(16) 0.27418(5) 0.88368(14) 0.0216(4) Uani 1 1 d . . . . .
C26A C -0.13036(17) 0.25249(5) 0.83054(15) 0.0252(5) Uani 1 1 d . . . . .
H26A H -0.094222 0.239434 0.792431 0.030 Uiso 1 1 calc R . . . .
C27A C -0.23666(18) 0.24971(6) 0.83256(16) 0.0318(5) Uani 1 1 d . . . . .
H27A H -0.272472 0.234609 0.796781 0.038 Uiso 1 1 calc R . . . .
C28A C -0.28999(18) 0.26902(6) 0.88689(17) 0.0337(6) Uani 1 1 d . . . . .
H28A H -0.362532 0.267305 0.887807 0.040 Uiso 1 1 calc R . . . .
C29A C -0.23758(18) 0.29079(6) 0.93979(16) 0.0321(6) Uani 1 1 d . . . . .
H29A H -0.274387 0.304124 0.976490 0.039 Uiso 1 1 calc R . . . .
C30A C -0.13179(17) 0.29322(5) 0.93947(15) 0.0266(5) Uani 1 1 d . . . . .
H30A H -0.096214 0.307871 0.977274 0.032 Uiso 1 1 calc R . . . .
C31A C 0.28434(16) 0.33858(5) 1.15884(13) 0.0188(4) Uani 1 1 d . . . . .
C32A C 0.36171(17) 0.32227(5) 1.20884(15) 0.0251(5) Uani 1 1 d . . . . .
H32A H 0.393869 0.305960 1.180113 0.030 Uiso 1 1 calc R . . . .
C33A C 0.39167(18) 0.32978(6) 1.29998(15) 0.0296(5) Uani 1 1 d . . . . .
H33A H 0.445440 0.318924 1.332935 0.035 Uiso 1 1 calc R . . . .
C34A C 0.34355(18) 0.35302(6) 1.34319(15) 0.0293(5) Uani 1 1 d . . . . .
H34A H 0.364947 0.358292 1.405398 0.035 Uiso 1 1 calc R . . . .
C35A C 0.26483(18) 0.36847(6) 1.29606(15) 0.0303(5) Uani 1 1 d . . . . .
H35A H 0.230414 0.383992 1.326487 0.036 Uiso 1 1 calc R . . . .
C36A C 0.23525(17) 0.36151(5) 1.20403(14) 0.0251(5) Uani 1 1 d . . . . .
H36A H 0.181232 0.372454 1.171758 0.030 Uiso 1 1 calc R . . . .
C37A C 0.18035(17) 0.36253(5) 0.99558(13) 0.0203(4) Uani 1 1 d . . . . .
C38A C 0.07479(18) 0.36353(5) 0.97530(15) 0.0276(5) Uani 1 1 d . . . . .
H38A H 0.034058 0.346268 0.984437 0.033 Uiso 1 1 calc R . . . .
C39A C 0.0285(2) 0.38994(6) 0.94146(17) 0.0396(7) Uani 1 1 d . . . . .
H39A H -0.043637 0.390548 0.926275 0.047 Uiso 1 1 calc R . . . .
C40A C 0.0873(2) 0.41514(6) 0.93006(16) 0.0403(7) Uani 1 1 d . . . . .
H40A H 0.055547 0.433215 0.908077 0.048 Uiso 1 1 calc R . . . .
C41A C 0.1920(2) 0.41420(6) 0.95042(17) 0.0391(6) Uani 1 1 d . . . . .
H41A H 0.232358 0.431595 0.942088 0.047 Uiso 1 1 calc R . . . .
C42A C 0.2386(2) 0.38806(5) 0.98293(16) 0.0304(5) Uani 1 1 d . . . . .
H42A H 0.311009 0.387545 0.996720 0.037 Uiso 1 1 calc R . . . .
Cu1B Cu 0.23758(2) 0.49409(2) 0.30607(2) 0.01817(6) Uani 1 1 d . . . . .
S1B S 0.12202(4) 0.44277(2) 0.44410(4) 0.02516(12) Uani 1 1 d . . . . .
S2B S 0.01700(4) 0.41384(2) 0.27381(4) 0.02566(12) Uani 1 1 d . . . . .
S3B S 0.33073(5) 0.41851(2) 0.50556(4) 0.03030(14) Uani 1 1 d . . . . .
P1B P 0.15953(4) 0.53721(2) 0.34176(3) 0.01819(11) Uani 1 1 d . . . . .
P2B P 0.34323(4) 0.50054(2) 0.18848(3) 0.01636(11) Uani 1 1 d . . . . .
O1B O 0.13888(10) 0.53212(3) 0.14157(9) 0.0181(3) Uani 1 1 d . . . . .
N1B N 0.13259(13) 0.46011(4) 0.26406(11) 0.0194(4) Uani 1 1 d . . . . .
N2B N 0.30818(14) 0.46636(4) 0.40776(12) 0.0223(4) Uani 1 1 d . . . . .
C1B C 0.03278(17) 0.42867(5) 0.16688(15) 0.0258(5) Uani 1 1 d . . . . .
H1B H 0.001328 0.421183 0.110065 0.031 Uiso 1 1 calc R . . . .
C2B C 0.09641(16) 0.45259(5) 0.17459(14) 0.0234(5) Uani 1 1 d . . . . .
H2B H 0.115100 0.463543 0.121972 0.028 Uiso 1 1 calc R . . . .
C3B C 0.09600(16) 0.44104(5) 0.32250(14) 0.0209(4) Uani 1 1 d . . . . .
C4B C 0.25720(17) 0.44526(5) 0.44785(14) 0.0226(5) Uani 1 1 d . . . . .
C5B C 0.43843(19) 0.43691(6) 0.47638(15) 0.0335(6) Uani 1 1 d . . . . .
H5B H 0.506869 0.430811 0.494257 0.040 Uiso 1 1 calc R . . . .
C6B C 0.41299(18) 0.46135(6) 0.42434(15) 0.0294(5) Uani 1 1 d . . . . .
H6B H 0.463146 0.474164 0.400821 0.035 Uiso 1 1 calc R . . . .
C7B C 0.19068(15) 0.56675(5) 0.26103(14) 0.0191(4) Uani 1 1 d . . . . .
C8B C 0.23244(17) 0.59451(5) 0.28763(15) 0.0252(5) Uani 1 1 d . . . . .
H8B H 0.239580 0.599756 0.351565 0.030 Uiso 1 1 calc R . . . .
C9B C 0.26369(18) 0.61457(6) 0.22188(16) 0.0307(5) Uani 1 1 d . . . . .
H9B H 0.290405 0.633606 0.240820 0.037 Uiso 1 1 calc R . . . .
C10B C 0.25603(18) 0.60691(5) 0.12889(16) 0.0287(5) Uani 1 1 d . . . . .
H10B H 0.278423 0.620646 0.084306 0.034 Uiso 1 1 calc R . . . .
C11B C 0.21611(16) 0.57947(5) 0.10016(14) 0.0227(5) Uani 1 1 d . . . . .
H11B H 0.211243 0.574155 0.036260 0.027 Uiso 1 1 calc R . . . .
C12B C 0.18337(15) 0.55988(5) 0.16601(14) 0.0181(4) Uani 1 1 d . . . . .
C13B C 0.17664(16) 0.51802(5) 0.06485(13) 0.0183(4) Uani 1 1 d . . . . .
C14B C 0.11703(17) 0.51878(5) -0.01841(14) 0.0231(5) Uani 1 1 d . . . . .
H14B H 0.053191 0.529144 -0.022690 0.028 Uiso 1 1 calc R . . . .
C15B C 0.15082(17) 0.50431(5) -0.09592(14) 0.0248(5) Uani 1 1 d . . . . .
H15B H 0.110172 0.504666 -0.153312 0.030 Uiso 1 1 calc R . . . .
C16B C 0.24408(17) 0.48940(5) -0.08871(14) 0.0225(5) Uani 1 1 d . . . . .
H16B H 0.268338 0.479905 -0.141789 0.027 Uiso 1 1 calc R . . . .
C17B C 0.30248(16) 0.48822(5) -0.00432(14) 0.0195(4) Uani 1 1 d . . . . .
H17B H 0.365646 0.477512 -0.000190 0.023 Uiso 1 1 calc R . . . .
C18B C 0.27016(15) 0.50248(5) 0.07463(13) 0.0174(4) Uani 1 1 d . . . . .
C19B C 0.01877(16) 0.53635(5) 0.33469(13) 0.0188(4) Uani 1 1 d . . . . .
C20B C -0.04328(16) 0.55927(5) 0.29623(14) 0.0230(5) Uani 1 1 d . . . . .
H20B H -0.012639 0.576603 0.271747 0.028 Uiso 1 1 calc R . . . .
C21B C -0.14970(17) 0.55693(6) 0.29347(15) 0.0274(5) Uani 1 1 d . . . . .
H21B H -0.191416 0.572741 0.267545 0.033 Uiso 1 1 calc R . . . .
C22B C -0.19542(17) 0.53167(6) 0.32833(15) 0.0279(5) Uani 1 1 d . . . . .
H22B H -0.268224 0.530153 0.326337 0.033 Uiso 1 1 calc R . . . .
C23B C -0.13457(18) 0.50874(6) 0.36594(16) 0.0296(5) Uani 1 1 d . . . . .
H23B H -0.165546 0.491353 0.389668 0.036 Uiso 1 1 calc R . . . .
C24B C -0.02801(17) 0.51106(5) 0.36916(15) 0.0244(5) Uani 1 1 d . . . . .
H24B H 0.013347 0.495193 0.395189 0.029 Uiso 1 1 calc R . . . .
C25B C 0.19331(16) 0.55435(5) 0.45471(14) 0.0220(5) Uani 1 1 d . . . . .
C26B C 0.27936(17) 0.54368(5) 0.50755(14) 0.0255(5) Uani 1 1 d . . . . .
H26B H 0.317549 0.527366 0.485443 0.031 Uiso 1 1 calc R . . . .
C27B C 0.30961(19) 0.55686(6) 0.59272(15) 0.0327(6) Uani 1 1 d . . . . .
H27B H 0.367657 0.549279 0.629000 0.039 Uiso 1 1 calc R . . . .
C28B C 0.25568(19) 0.58083(6) 0.62451(16) 0.0359(6) Uani 1 1 d . . . . .
H28B H 0.276577 0.589806 0.682536 0.043 Uiso 1 1 calc R . . . .
C29B C 0.17094(19) 0.59181(6) 0.57175(16) 0.0333(6) Uani 1 1 d . . . . .
H29B H 0.134723 0.608621 0.593213 0.040 Uiso 1 1 calc R . . . .
C30B C 0.13856(18) 0.57855(5) 0.48814(15) 0.0275(5) Uani 1 1 d . . . . .
H30B H 0.079088 0.585874 0.453322 0.033 Uiso 1 1 calc R . . . .
C31B C 0.42596(15) 0.53356(5) 0.18469(13) 0.0173(4) Uani 1 1 d . . . . .
C32B C 0.45316(17) 0.54927(5) 0.26607(14) 0.0240(5) Uani 1 1 d . . . . .
H32B H 0.430372 0.542418 0.323365 0.029 Uiso 1 1 calc R . . . .
C33B C 0.51355(18) 0.57498(6) 0.26409(16) 0.0299(5) Uani 1 1 d . . . . .
H33B H 0.530740 0.585749 0.319863 0.036 Uiso 1 1 calc R . . . .
C34B C 0.54869(17) 0.58494(5) 0.18134(16) 0.0273(5) Uani 1 1 d . . . . .
H34B H 0.591097 0.602246 0.180378 0.033 Uiso 1 1 calc R . . . .
C35B C 0.52156(17) 0.56948(5) 0.09987(15) 0.0250(5) Uani 1 1 d . . . . .
H35B H 0.544786 0.576348 0.042765 0.030 Uiso 1 1 calc R . . . .
C36B C 0.46079(16) 0.54408(5) 0.10143(14) 0.0217(4) Uani 1 1 d . . . . .
H36B H 0.442512 0.533660 0.045216 0.026 Uiso 1 1 calc R . . . .
C37B C 0.42959(16) 0.46865(5) 0.17508(13) 0.0185(4) Uani 1 1 d . . . . .
C38B C 0.38913(17) 0.43990(5) 0.18331(15) 0.0250(5) Uani 1 1 d . . . . .
H38B H 0.318467 0.437447 0.193472 0.030 Uiso 1 1 calc R . . . .
C39B C 0.45135(18) 0.41486(5) 0.17675(16) 0.0276(5) Uani 1 1 d . . . . .
H39B H 0.422972 0.395381 0.182307 0.033 Uiso 1 1 calc R . . . .
C40B C 0.55479(17) 0.41810(5) 0.16213(15) 0.0256(5) Uani 1 1 d . . . . .
H40B H 0.597050 0.400904 0.157108 0.031 Uiso 1 1 calc R . . . .
C41B C 0.59596(17) 0.44656(5) 0.15492(15) 0.0259(5) Uani 1 1 d . . . . .
H41B H 0.666823 0.448913 0.145396 0.031 Uiso 1 1 calc R . . . .
C42B C 0.53379(16) 0.47173(5) 0.16158(14) 0.0225(5) Uani 1 1 d . . . . .
H42B H 0.562655 0.491187 0.156873 0.027 Uiso 1 1 calc R . . . .
F1A F 0.58009(12) 0.34486(3) 0.65187(9) 0.0418(4) Uani 1 1 d . . . . .
F2A F 0.42572(16) 0.36172(5) 0.59411(17) 0.0882(8) Uani 1 1 d . . . . .
F3A F 0.52896(19) 0.33624(4) 0.50195(11) 0.0782(7) Uani 1 1 d . . . . .
F4A F 0.5684(2) 0.38367(4) 0.55122(12) 0.0835(7) Uani 1 1 d . . . . .
B1A B 0.5258(3) 0.35655(7) 0.5743(2) 0.0508(10) Uani 1 1 d . . . . .
B1B B 0.8156(2) 0.37447(6) 0.14051(17) 0.0250(5) Uani 1 1 d . . . . .
F1BB F 0.7962(13) 0.4027(4) 0.1188(10) 0.039(2) Uani 0.555(17) 1 d . . P A 4
F2BB F 0.8173(6) 0.36510(12) 0.2310(3) 0.0386(15) Uani 0.555(17) 1 d . . P A 4
F3BB F 0.7386(7) 0.36136(17) 0.0888(5) 0.050(2) Uani 0.555(17) 1 d . . P A 4
F4BB F 0.9100(7) 0.37041(14) 0.1092(7) 0.062(2) Uani 0.555(17) 1 d . . P A 4
Cl1 Cl 0.7267(5) 0.71760(13) 0.4065(4) 0.0512(11) Uani 0.342(4) 1 d D . P B 1
Cl2 Cl 0.8726(2) 0.68651(9) 0.5342(3) 0.0795(13) Uani 0.342(4) 1 d D . P B 1
C6C C 0.7446(10) 0.6898(4) 0.4913(10) 0.055(4) Uani 0.342(4) 1 d D . P B 1
H6CA H 0.701744 0.694448 0.543227 0.066 Uiso 0.342(4) 1 calc R . P B 1
H6CB H 0.721019 0.670289 0.464415 0.066 Uiso 0.342(4) 1 calc R . P B 1
O1C O 0.8885(2) 0.70262(8) 0.4877(2) 0.0426(8) Uani 0.658(4) 1 d D . P B 2
C1C C 0.9836(5) 0.65979(13) 0.5602(3) 0.0721(17) Uani 0.658(4) 1 d D . P B 2
H1CA H 0.922063 0.647452 0.546743 0.108 Uiso 0.658(4) 1 calc GR . P B 2
H1CB H 1.018024 0.653702 0.619860 0.108 Uiso 0.658(4) 1 calc GR . P B 2
H1CC H 1.030558 0.657064 0.510928 0.108 Uiso 0.658(4) 1 calc GR . P B 2
C2C C 0.9525(4) 0.69285(12) 0.5649(3) 0.0569(14) Uani 0.658(4) 1 d D . P B 2
H2CA H 0.916231 0.696097 0.621903 0.068 Uiso 0.658(4) 1 calc R . P B 2
H2CB H 1.015474 0.705307 0.569755 0.068 Uiso 0.658(4) 1 calc R . P B 2
C4C C 0.7892(5) 0.6898(2) 0.4870(6) 0.058(2) Uani 0.658(4) 1 d D . P B 2
H4CA H 0.765523 0.689884 0.550575 0.069 Uiso 0.658(4) 1 calc R . P B 2
H4CB H 0.790953 0.668804 0.465112 0.069 Uiso 0.658(4) 1 calc R . P B 2
C5C C 0.7153(8) 0.7083(2) 0.4219(8) 0.054(3) Uani 0.658(4) 1 d D . P B 2
H5CA H 0.741422 0.709148 0.360083 0.081 Uiso 0.658(4) 1 calc GR . P B 2
H5CB H 0.710018 0.728678 0.446562 0.081 Uiso 0.658(4) 1 calc GR . P B 2
H5CC H 0.647199 0.698871 0.417615 0.081 Uiso 0.658(4) 1 calc GR . P B 2
F1B F 0.7993(14) 0.4075(4) 0.1393(12) 0.0265(19) Uani 0.445(17) 1 d . . P A 3
F2B F 0.7652(14) 0.36655(16) 0.2174(10) 0.083(4) Uani 0.445(17) 1 d . . P A 3
F3B F 0.7850(10) 0.35383(16) 0.0691(5) 0.052(2) Uani 0.445(17) 1 d . . P A 3
F4B F 0.9191(6) 0.36925(18) 0.1596(10) 0.068(3) Uani 0.445(17) 1 d . . P A 3


_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
Cu1A P1A 2.2555(6) . ?
Cu1A P2A 2.2418(6) . ?
Cu1A N1A 2.0489(18) . ?
Cu1A N2A 2.0548(18) . ?
S1A C3A 1.757(2) . ?
S1A C4A 1.753(3) . ?
S2A C2A 1.710(3) . ?
S2A C3A 1.721(2) . ?
S3A C4A 1.719(2) . ?
S3A C5A 1.712(3) . ?
P1A C7A 1.826(2) . ?
P1A C19A 1.829(2) . ?
P1A C25A 1.830(2) . ?
P2A C18A 1.834(2) . ?
P2A C31A 1.831(2) . ?
P2A C37A 1.829(2) . ?
O1A C12A 1.390(3) . ?
O1A C13A 1.398(2) . ?
N1A C1A 1.379(3) . ?
N1A C3A 1.312(3) . ?
N2A C4A 1.308(3) . ?
N2A C6A 1.378(3) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.352(3) . ?
C2A H2A 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.342(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.391(3) . ?
C7A C12A 1.406(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.387(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.386(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.391(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.385(3) . ?
C13A C14A 1.383(3) . ?
C13A C18A 1.402(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.390(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.379(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.388(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.398(3) . ?
C19A C20A 1.396(3) . ?
C19A C24A 1.388(3) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.389(3) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.381(4) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.377(4) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.399(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.391(3) . ?
C25A C30A 1.405(3) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.394(3) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.386(4) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.384(4) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.384(3) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.400(3) . ?
C31A C36A 1.394(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.386(3) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.384(3) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.374(3) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.391(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.386(3) . ?
C37A C42A 1.388(3) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.395(3) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.377(4) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.375(4) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.380(3) . ?
C42A H42A 0.9500 . ?
Cu1B P1B 2.2531(6) . ?
Cu1B P2B 2.2827(6) . ?
Cu1B N1B 2.1007(17) . ?
Cu1B N2B 2.0810(18) . ?
S1B C3B 1.765(2) . ?
S1B C4B 1.763(2) . ?
S2B C1B 1.706(2) . ?
S2B C3B 1.708(2) . ?
S3B C4B 1.708(2) . ?
S3B C5B 1.706(3) . ?
P1B C7B 1.825(2) . ?
P1B C19B 1.831(2) . ?
P1B C25B 1.825(2) . ?
P2B C18B 1.840(2) . ?
P2B C31B 1.828(2) . ?
P2B C37B 1.833(2) . ?
O1B C12B 1.401(2) . ?
O1B C13B 1.395(2) . ?
N1B C2B 1.383(3) . ?
N1B C3B 1.312(3) . ?
N2B C4B 1.311(3) . ?
N2B C6B 1.388(3) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.351(3) . ?
C2B H2B 0.9500 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.351(3) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.395(3) . ?
C7B C12B 1.402(3) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.387(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.382(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.382(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.382(3) . ?
C13B C14B 1.383(3) . ?
C13B C18B 1.401(3) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.392(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.383(3) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.389(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.397(3) . ?
C19B C20B 1.393(3) . ?
C19B C24B 1.392(3) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.389(3) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.386(3) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.380(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.391(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.393(3) . ?
C25B C30B 1.400(3) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.393(3) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.377(4) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.384(4) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.382(3) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.391(3) . ?
C31B C36B 1.397(3) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.392(3) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.384(3) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.386(3) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.383(3) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.395(3) . ?
C37B C42B 1.394(3) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.387(3) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.388(3) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.385(3) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.392(3) . ?
C42B H42B 0.9500 . ?
F1A B1A 1.382(3) . ?
F2A B1A 1.376(5) . ?
F3A B1A 1.385(3) . ?
F4A B1A 1.382(4) . ?
B1B F1BB 1.319(18) . ?
B1B F2BB 1.370(6) . ?
B1B F3BB 1.340(5) . ?
B1B F4BB 1.354(6) . ?
B1B F1B 1.488(19) . ?
B1B F2B 1.378(7) . ?
B1B F3B 1.417(7) . ?
B1B F4B 1.377(7) . ?
Cl1 C6C 1.747(11) . ?
Cl2 C6C 1.742(11) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
O1C C2C 1.410(5) . ?
O1C C4C 1.414(6) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C2C 1.532(7) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.535(9) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 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
P2A Cu1A P1A 114.43(2) . . ?
N1A Cu1A P1A 111.54(5) . . ?
N1A Cu1A P2A 111.47(5) . . ?
N1A Cu1A N2A 93.40(7) . . ?
N2A Cu1A P1A 112.70(5) . . ?
N2A Cu1A P2A 111.49(5) . . ?
C4A S1A C3A 102.98(11) . . ?
C2A S2A C3A 89.49(11) . . ?
C5A S3A C4A 89.29(12) . . ?
C7A P1A Cu1A 110.53(7) . . ?
C7A P1A C19A 102.69(10) . . ?
C7A P1A C25A 103.39(10) . . ?
C19A P1A Cu1A 119.20(8) . . ?
C19A P1A C25A 103.07(10) . . ?
C25A P1A Cu1A 116.06(7) . . ?
C18A P2A Cu1A 116.21(7) . . ?
C31A P2A Cu1A 114.79(7) . . ?
C31A P2A C18A 105.00(9) . . ?
C37A P2A Cu1A 117.00(7) . . ?
C37A P2A C18A 99.92(10) . . ?
C37A P2A C31A 101.75(9) . . ?
C12A O1A C13A 119.56(16) . . ?
C1A N1A Cu1A 126.57(15) . . ?
C3A N1A Cu1A 122.42(15) . . ?
C3A N1A C1A 110.80(19) . . ?
C4A N2A Cu1A 121.44(16) . . ?
C4A N2A C6A 110.81(19) . . ?
C6A N2A Cu1A 127.57(16) . . ?
N1A C1A H1A 122.5 . . ?
C2A C1A N1A 114.9(2) . . ?
C2A C1A H1A 122.5 . . ?
S2A C2A H2A 124.7 . . ?
C1A C2A S2A 110.52(19) . . ?
C1A C2A H2A 124.7 . . ?
S2A C3A S1A 119.48(13) . . ?
N1A C3A S1A 125.97(17) . . ?
N1A C3A S2A 114.23(16) . . ?
S3A C4A S1A 118.27(14) . . ?
N2A C4A S1A 127.11(18) . . ?
N2A C4A S3A 114.25(18) . . ?
S3A C5A H5A 124.7 . . ?
C6A C5A S3A 110.6(2) . . ?
C6A C5A H5A 124.7 . . ?
N2A C6A H6A 122.5 . . ?
C5A C6A N2A 115.0(2) . . ?
C5A C6A H6A 122.5 . . ?
C8A C7A P1A 124.39(17) . . ?
C8A C7A C12A 117.8(2) . . ?
C12A C7A P1A 117.72(16) . . ?
C7A C8A H8A 119.5 . . ?
C9A C8A C7A 121.1(2) . . ?
C9A C8A H8A 119.5 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 119.9(2) . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 119.7 . . ?
C9A C10A C11A 120.6(2) . . ?
C11A C10A H10A 119.7 . . ?
C10A C11A H11A 120.7 . . ?
C12A C11A C10A 118.7(2) . . ?
C12A C11A H11A 120.7 . . ?
O1A C12A C7A 115.28(19) . . ?
C11A C12A O1A 122.8(2) . . ?
C11A C12A C7A 121.9(2) . . ?
O1A C13A C18A 118.81(18) . . ?
C14A C13A O1A 119.15(19) . . ?
C14A C13A C18A 121.9(2) . . ?
C13A C14A H14A 120.3 . . ?
C13A C14A C15A 119.5(2) . . ?
C15A C14A H14A 120.3 . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A C14A 119.8(2) . . ?
C16A C15A H15A 120.1 . . ?
C15A C16A H16A 119.8 . . ?
C15A C16A C17A 120.5(2) . . ?
C17A C16A H16A 119.8 . . ?
C16A C17A H17A 119.5 . . ?
C16A C17A C18A 121.1(2) . . ?
C18A C17A H17A 119.5 . . ?
C13A C18A P2A 118.62(15) . . ?
C17A C18A P2A 124.00(16) . . ?
C17A C18A C13A 117.24(19) . . ?
C20A C19A P1A 121.43(19) . . ?
C24A C19A P1A 119.33(18) . . ?
C24A C19A C20A 119.2(2) . . ?
C19A C20A H20A 119.8 . . ?
C21A C20A C19A 120.3(3) . . ?
C21A C20A H20A 119.8 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.1(3) . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A C21A 120.2(2) . . ?
C23A C22A H22A 119.9 . . ?
C22A C23A H23A 119.9 . . ?
C22A C23A C24A 120.2(3) . . ?
C24A C23A H23A 119.9 . . ?
C19A C24A C23A 120.1(2) . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C26A C25A P1A 123.18(17) . . ?
C26A C25A C30A 118.5(2) . . ?
C30A C25A P1A 118.24(17) . . ?
C25A C26A H26A 119.6 . . ?
C25A C26A C27A 120.7(2) . . ?
C27A C26A H26A 119.6 . . ?
C26A C27A H27A 120.1 . . ?
C28A C27A C26A 119.9(2) . . ?
C28A C27A H27A 120.1 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0(2) . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A H29A 119.9 . . ?
C28A C29A C30A 120.3(2) . . ?
C30A C29A H29A 119.9 . . ?
C25A C30A H30A 119.7 . . ?
C29A C30A C25A 120.5(2) . . ?
C29A C30A H30A 119.7 . . ?
C32A C31A P2A 120.71(16) . . ?
C36A C31A P2A 120.50(16) . . ?
C36A C31A C32A 118.56(19) . . ?
C31A C32A H32A 119.8 . . ?
C33A C32A C31A 120.4(2) . . ?
C33A C32A H32A 119.8 . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A C32A 120.3(2) . . ?
C34A C33A H33A 119.9 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0(2) . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 119.8 . . ?
C34A C35A C36A 120.3(2) . . ?
C36A C35A H35A 119.8 . . ?
C31A C36A H36A 119.8 . . ?
C35A C36A C31A 120.4(2) . . ?
C35A C36A H36A 119.8 . . ?
C38A C37A P2A 119.56(17) . . ?
C38A C37A C42A 119.4(2) . . ?
C42A C37A P2A 121.08(17) . . ?
C37A C38A H38A 120.1 . . ?
C37A C38A C39A 119.9(2) . . ?
C39A C38A H38A 120.1 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A C38A 120.0(3) . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 119.9 . . ?
C41A C40A C39A 120.2(2) . . ?
C41A C40A H40A 119.9 . . ?
C40A C41A H41A 119.9 . . ?
C40A C41A C42A 120.2(3) . . ?
C42A C41A H41A 119.9 . . ?
C37A C42A H42A 119.8 . . ?
C41A C42A C37A 120.4(2) . . ?
C41A C42A H42A 119.8 . . ?
P1B Cu1B P2B 111.74(2) . . ?
N1B Cu1B P1B 112.69(5) . . ?
N1B Cu1B P2B 107.01(5) . . ?
N2B Cu1B P1B 121.96(5) . . ?
N2B Cu1B P2B 109.87(5) . . ?
N2B Cu1B N1B 91.13(7) . . ?
C4B S1B C3B 98.69(10) . . ?
C1B S2B C3B 89.29(11) . . ?
C5B S3B C4B 89.20(12) . . ?
C7B P1B Cu1B 110.13(7) . . ?
C7B P1B C19B 104.44(9) . . ?
C7B P1B C25B 102.60(10) . . ?
C19B P1B Cu1B 115.94(7) . . ?
C25B P1B Cu1B 118.59(8) . . ?
C25B P1B C19B 103.47(9) . . ?
C18B P2B Cu1B 111.68(7) . . ?
C31B P2B Cu1B 120.91(7) . . ?
C31B P2B C18B 101.71(9) . . ?
C31B P2B C37B 104.67(9) . . ?
C37B P2B Cu1B 112.96(7) . . ?
C37B P2B C18B 102.92(9) . . ?
C13B O1B C12B 115.72(15) . . ?
C2B N1B Cu1B 127.89(14) . . ?
C3B N1B Cu1B 122.81(14) . . ?
C3B N1B C2B 109.17(18) . . ?
C4B N2B Cu1B 121.71(15) . . ?
C4B N2B C6B 109.47(19) . . ?
C6B N2B Cu1B 126.55(15) . . ?
S2B C1B H1B 124.9 . . ?
C2B C1B S2B 110.25(16) . . ?
C2B C1B H1B 124.9 . . ?
N1B C2B H2B 122.2 . . ?
C1B C2B N1B 115.67(19) . . ?
C1B C2B H2B 122.2 . . ?
S2B C3B S1B 120.38(12) . . ?
N1B C3B S1B 123.99(16) . . ?
N1B C3B S2B 115.62(15) . . ?
S3B C4B S1B 119.65(13) . . ?
N2B C4B S1B 124.76(17) . . ?
N2B C4B S3B 115.58(17) . . ?
S3B C5B H5B 124.7 . . ?
C6B C5B S3B 110.65(18) . . ?
C6B C5B H5B 124.7 . . ?
N2B C6B H6B 122.5 . . ?
C5B C6B N2B 115.1(2) . . ?
C5B C6B H6B 122.5 . . ?
C8B C7B P1B 124.46(16) . . ?
C8B C7B C12B 117.39(19) . . ?
C12B C7B P1B 117.72(16) . . ?
C7B C8B H8B 119.6 . . ?
C9B C8B C7B 120.8(2) . . ?
C9B C8B H8B 119.6 . . ?
C8B C9B H9B 119.9 . . ?
C10B C9B C8B 120.1(2) . . ?
C10B C9B H9B 119.9 . . ?
C9B C10B H10B 119.7 . . ?
C11B C10B C9B 120.6(2) . . ?
C11B C10B H10B 119.7 . . ?
C10B C11B H11B 120.6 . . ?
C10B C11B C12B 118.8(2) . . ?
C12B C11B H11B 120.6 . . ?
O1B C12B C7B 115.86(17) . . ?
C11B C12B O1B 121.90(18) . . ?
C11B C12B C7B 122.2(2) . . ?
O1B C13B C18B 119.94(17) . . ?
C14B C13B O1B 118.08(18) . . ?
C14B C13B C18B 121.91(19) . . ?
C13B C14B H14B 120.1 . . ?
C13B C14B C15B 119.8(2) . . ?
C15B C14B H14B 120.1 . . ?
C14B C15B H15B 120.3 . . ?
C16B C15B C14B 119.45(19) . . ?
C16B C15B H15B 120.3 . . ?
C15B C16B H16B 119.8 . . ?
C15B C16B C17B 120.38(19) . . ?
C17B C16B H16B 119.8 . . ?
C16B C17B H17B 119.4 . . ?
C16B C17B C18B 121.3(2) . . ?
C18B C17B H17B 119.4 . . ?
C13B C18B P2B 120.17(15) . . ?
C17B C18B P2B 122.68(16) . . ?
C17B C18B C13B 117.14(18) . . ?
C20B C19B P1B 123.84(16) . . ?
C24B C19B P1B 117.46(16) . . ?
C24B C19B C20B 118.7(2) . . ?
C19B C20B H20B 119.8 . . ?
C21B C20B C19B 120.4(2) . . ?
C21B C20B H20B 119.8 . . ?
C20B C21B H21B 119.8 . . ?
C22B C21B C20B 120.4(2) . . ?
C22B C21B H21B 119.8 . . ?
C21B C22B H22B 120.2 . . ?
C23B C22B C21B 119.6(2) . . ?
C23B C22B H22B 120.2 . . ?
C22B C23B H23B 119.9 . . ?
C22B C23B C24B 120.1(2) . . ?
C24B C23B H23B 119.9 . . ?
C19B C24B H24B 119.6 . . ?
C23B C24B C19B 120.8(2) . . ?
C23B C24B H24B 119.6 . . ?
C26B C25B P1B 118.52(17) . . ?
C26B C25B C30B 119.03(19) . . ?
C30B C25B P1B 122.39(17) . . ?
C25B C26B H26B 119.9 . . ?
C25B C26B C27B 120.2(2) . . ?
C27B C26B H26B 119.9 . . ?
C26B C27B H27B 119.9 . . ?
C28B C27B C26B 120.2(2) . . ?
C28B C27B H27B 119.9 . . ?
C27B C28B H28B 120.1 . . ?
C27B C28B C29B 119.9(2) . . ?
C29B C28B H28B 120.1 . . ?
C28B C29B H29B 119.7 . . ?
C30B C29B C28B 120.6(2) . . ?
C30B C29B H29B 119.7 . . ?
C25B C30B H30B 120.0 . . ?
C29B C30B C25B 120.0(2) . . ?
C29B C30B H30B 120.0 . . ?
C32B C31B P2B 119.62(16) . . ?
C32B C31B C36B 118.61(19) . . ?
C36B C31B P2B 121.75(15) . . ?
C31B C32B H32B 119.8 . . ?
C31B C32B C33B 120.4(2) . . ?
C33B C32B H32B 119.8 . . ?
C32B C33B H33B 119.8 . . ?
C34B C33B C32B 120.4(2) . . ?
C34B C33B H33B 119.8 . . ?
C33B C34B H34B 120.2 . . ?
C33B C34B C35B 119.5(2) . . ?
C35B C34B H34B 120.2 . . ?
C34B C35B H35B 119.9 . . ?
C36B C35B C34B 120.2(2) . . ?
C36B C35B H35B 119.9 . . ?
C31B C36B H36B 119.6 . . ?
C35B C36B C31B 120.80(19) . . ?
C35B C36B H36B 119.6 . . ?
C38B C37B P2B 117.70(16) . . ?
C42B C37B P2B 123.45(17) . . ?
C42B C37B C38B 118.8(2) . . ?
C37B C38B H38B 119.8 . . ?
C39B C38B C37B 120.5(2) . . ?
C39B C38B H38B 119.8 . . ?
C38B C39B H39B 119.8 . . ?
C38B C39B C40B 120.4(2) . . ?
C40B C39B H39B 119.8 . . ?
C39B C40B H40B 120.2 . . ?
C41B C40B C39B 119.5(2) . . ?
C41B C40B H40B 120.2 . . ?
C40B C41B H41B 119.9 . . ?
C40B C41B C42B 120.2(2) . . ?
C42B C41B H41B 119.9 . . ?
C37B C42B H42B 119.7 . . ?
C41B C42B C37B 120.6(2) . . ?
C41B C42B H42B 119.7 . . ?
F1A B1A F3A 108.8(2) . . ?
F1A B1A F4A 109.5(3) . . ?
F2A B1A F1A 109.4(3) . . ?
F2A B1A F3A 110.4(3) . . ?
F2A B1A F4A 108.0(3) . . ?
F4A B1A F3A 110.8(3) . . ?
F1BB B1B F2BB 120.5(7) . . ?
F1BB B1B F3BB 99.4(8) . . ?
F1BB B1B F4BB 102.2(8) . . ?
F3BB B1B F2BB 110.9(3) . . ?
F3BB B1B F4BB 114.7(4) . . ?
F4BB B1B F2BB 109.0(3) . . ?
F2B B1B F1B 100.8(8) . . ?
F2B B1B F3B 107.1(5) . . ?
F3B B1B F1B 127.0(8) . . ?
F4B B1B F1B 107.9(8) . . ?
F4B B1B F2B 108.3(5) . . ?
F4B B1B F3B 104.8(5) . . ?
Cl1 C6C H6CA 109.1 . . ?
Cl1 C6C H6CB 109.1 . . ?
Cl2 C6C Cl1 112.5(9) . . ?
Cl2 C6C H6CA 109.1 . . ?
Cl2 C6C H6CB 109.1 . . ?
H6CA C6C H6CB 107.8 . . ?
C2C O1C C4C 111.6(5) . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
O1C C2C C1C 113.9(4) . . ?
O1C C2C H2CA 108.8 . . ?
O1C C2C H2CB 108.8 . . ?
C1C C2C H2CA 108.8 . . ?
C1C C2C H2CB 108.8 . . ?
H2CA C2C H2CB 107.7 . . ?
O1C C4C H4CA 109.9 . . ?
O1C C4C H4CB 109.9 . . ?
O1C C4C C5C 108.7(7) . . ?
H4CA C4C H4CB 108.3 . . ?
C5C C4C H4CA 109.9 . . ?
C5C C4C H4CB 109.9 . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1A P1A C7A C8A -123.80(17) . . . . ?
Cu1A P1A C7A C12A 52.10(17) . . . . ?
Cu1A P1A C19A C20A -142.77(16) . . . . ?
Cu1A P1A C19A C24A 39.7(2) . . . . ?
Cu1A P1A C25A C26A -136.82(17) . . . . ?
Cu1A P1A C25A C30A 41.2(2) . . . . ?
Cu1A P2A C18A C13A 45.63(19) . . . . ?
Cu1A P2A C18A C17A -138.85(17) . . . . ?
Cu1A P2A C31A C32A 72.88(18) . . . . ?
Cu1A P2A C31A C36A -101.44(18) . . . . ?
Cu1A P2A C37A C38A 13.42(19) . . . . ?
Cu1A P2A C37A C42A -167.49(15) . . . . ?
Cu1A N1A C1A C2A -173.33(17) . . . . ?
Cu1A N1A C3A S1A 0.3(3) . . . . ?
Cu1A N1A C3A S2A 173.76(10) . . . . ?
Cu1A N2A C4A S1A -2.1(3) . . . . ?
Cu1A N2A C4A S3A -175.04(11) . . . . ?
Cu1A N2A C6A C5A 173.3(2) . . . . ?
S3A C5A C6A N2A 2.4(3) . . . . ?
P1A C7A C8A C9A 177.42(18) . . . . ?
P1A C7A C12A O1A 4.1(2) . . . . ?
P1A C7A C12A C11A -178.30(17) . . . . ?
P1A C19A C20A C21A -176.70(19) . . . . ?
P1A C19A C24A C23A 177.38(18) . . . . ?
P1A C25A C26A C27A 178.02(17) . . . . ?
P1A C25A C30A C29A -179.48(18) . . . . ?
P2A C31A C32A C33A -177.32(18) . . . . ?
P2A C31A C36A C35A 176.20(18) . . . . ?
P2A C37A C38A C39A 179.89(17) . . . . ?
P2A C37A C42A C41A -179.13(18) . . . . ?
O1A C13A C14A C15A -175.5(2) . . . . ?
O1A C13A C18A P2A -9.0(3) . . . . ?
O1A C13A C18A C17A 175.14(19) . . . . ?
N1A C1A C2A S2A -1.0(3) . . . . ?
C1A N1A C3A S1A -174.85(17) . . . . ?
C1A N1A C3A S2A -1.4(2) . . . . ?
C2A S2A C3A S1A 174.62(15) . . . . ?
C2A S2A C3A N1A 0.72(19) . . . . ?
C3A S1A C4A S3A -145.13(15) . . . . ?
C3A S1A C4A N2A 42.2(2) . . . . ?
C3A S2A C2A C1A 0.2(2) . . . . ?
C3A N1A C1A C2A 1.6(3) . . . . ?
C4A S1A C3A S2A 145.94(14) . . . . ?
C4A S1A C3A N1A -40.9(2) . . . . ?
C4A S3A C5A C6A -1.7(3) . . . . ?
C4A N2A C6A C5A -1.9(3) . . . . ?
C5A S3A C4A S1A -172.91(18) . . . . ?
C5A S3A C4A N2A 0.7(2) . . . . ?
C6A N2A C4A S1A 173.44(19) . . . . ?
C6A N2A C4A S3A 0.5(3) . . . . ?
C7A P1A C19A C20A -20.3(2) . . . . ?
C7A P1A C19A C24A 162.24(18) . . . . ?
C7A P1A C25A C26A 102.0(2) . . . . ?
C7A P1A C25A C30A -79.98(19) . . . . ?
C7A C8A C9A C10A 0.2(4) . . . . ?
C8A C7A C12A O1A -179.73(18) . . . . ?
C8A C7A C12A C11A -2.1(3) . . . . ?
C8A C9A C10A C11A -1.5(4) . . . . ?
C9A C10A C11A C12A 0.9(3) . . . . ?
C10A C11A C12A O1A 178.36(19) . . . . ?
C10A C11A C12A C7A 0.9(3) . . . . ?
C12A O1A C13A C14A -91.7(2) . . . . ?
C12A O1A C13A C18A 92.1(2) . . . . ?
C12A C7A C8A C9A 1.5(3) . . . . ?
C13A O1A C12A C7A -149.00(18) . . . . ?
C13A O1A C12A C11A 33.4(3) . . . . ?
C13A C14A C15A C16A 0.6(4) . . . . ?
C14A C13A C18A P2A 174.90(17) . . . . ?
C14A C13A C18A C17A -0.9(3) . . . . ?
C14A C15A C16A C17A -1.3(4) . . . . ?
C15A C16A C17A C18A 0.8(4) . . . . ?
C16A C17A C18A P2A -175.32(18) . . . . ?
C16A C17A C18A C13A 0.3(3) . . . . ?
C18A P2A C31A C32A -56.0(2) . . . . ?
C18A P2A C31A C36A 129.69(18) . . . . ?
C18A P2A C37A C38A 139.75(17) . . . . ?
C18A P2A C37A C42A -41.16(19) . . . . ?
C18A C13A C14A C15A 0.5(3) . . . . ?
C19A P1A C7A C8A 108.02(19) . . . . ?
C19A P1A C7A C12A -76.09(17) . . . . ?
C19A P1A C25A C26A -4.7(2) . . . . ?
C19A P1A C25A C30A 173.34(18) . . . . ?
C19A C20A C21A C22A -1.0(4) . . . . ?
C20A C19A C24A C23A -0.2(3) . . . . ?
C20A C21A C22A C23A 0.5(4) . . . . ?
C21A C22A C23A C24A 0.1(4) . . . . ?
C22A C23A C24A C19A -0.3(4) . . . . ?
C24A C19A C20A C21A 0.8(3) . . . . ?
C25A P1A C7A C8A 1.0(2) . . . . ?
C25A P1A C7A C12A 176.95(16) . . . . ?
C25A P1A C19A C20A 87.0(2) . . . . ?
C25A P1A C19A C24A -90.55(19) . . . . ?
C25A C26A C27A C28A 1.0(4) . . . . ?
C26A C25A C30A C29A -1.4(3) . . . . ?
C26A C27A C28A C29A -0.7(4) . . . . ?
C27A C28A C29A C30A -0.6(4) . . . . ?
C28A C29A C30A C25A 1.7(4) . . . . ?
C30A C25A C26A C27A 0.0(3) . . . . ?
C31A P2A C18A C13A 173.65(17) . . . . ?
C31A P2A C18A C17A -10.8(2) . . . . ?
C31A P2A C37A C38A -112.50(17) . . . . ?
C31A P2A C37A C42A 66.58(19) . . . . ?
C31A C32A C33A C34A 1.6(4) . . . . ?
C32A C31A C36A C35A 1.8(3) . . . . ?
C32A C33A C34A C35A 0.9(4) . . . . ?
C33A C34A C35A C36A -2.0(4) . . . . ?
C34A C35A C36A C31A 0.7(4) . . . . ?
C36A C31A C32A C33A -2.9(3) . . . . ?
C37A P2A C18A C13A -81.22(18) . . . . ?
C37A P2A C18A C17A 94.3(2) . . . . ?
C37A P2A C31A C32A -159.75(18) . . . . ?
C37A P2A C31A C36A 25.9(2) . . . . ?
C37A C38A C39A C40A -1.3(3) . . . . ?
C38A C37A C42A C41A 0.0(3) . . . . ?
C38A C39A C40A C41A 1.1(4) . . . . ?
C39A C40A C41A C42A -0.4(4) . . . . ?
C40A C41A C42A C37A -0.2(4) . . . . ?
C42A C37A C38A C39A 0.8(3) . . . . ?
Cu1B P1B C7B C8B -125.72(17) . . . . ?
Cu1B P1B C7B C12B 46.57(17) . . . . ?
Cu1B P1B C19B C20B -137.45(16) . . . . ?
Cu1B P1B C19B C24B 41.89(17) . . . . ?
Cu1B P1B C25B C26B 12.2(2) . . . . ?
Cu1B P1B C25B C30B -170.51(16) . . . . ?
Cu1B P2B C18B C13B 39.80(18) . . . . ?
Cu1B P2B C18B C17B -138.44(16) . . . . ?
Cu1B P2B C31B C32B 22.6(2) . . . . ?
Cu1B P2B C31B C36B -155.63(15) . . . . ?
Cu1B P2B C37B C38B 41.18(17) . . . . ?
Cu1B P2B C37B C42B -135.71(15) . . . . ?
Cu1B N1B C2B C1B 176.84(16) . . . . ?
Cu1B N1B C3B S1B 4.7(3) . . . . ?
Cu1B N1B C3B S2B -176.56(10) . . . . ?
Cu1B N2B C4B S1B -15.7(3) . . . . ?
Cu1B N2B C4B S3B 163.29(10) . . . . ?
Cu1B N2B C6B C5B -163.25(16) . . . . ?
S2B C1B C2B N1B -1.1(3) . . . . ?
S3B C5B C6B N2B 1.1(3) . . . . ?
P1B C7B C8B C9B 173.35(18) . . . . ?
P1B C7B C12B O1B 8.6(2) . . . . ?
P1B C7B C12B C11B -172.62(16) . . . . ?
P1B C19B C20B C21B -179.98(16) . . . . ?
P1B C19B C24B C23B -179.80(16) . . . . ?
P1B C25B C26B C27B 177.84(17) . . . . ?
P1B C25B C30B C29B -176.26(18) . . . . ?
P2B C31B C32B C33B -178.08(18) . . . . ?
P2B C31B C36B C35B 178.63(17) . . . . ?
P2B C37B C38B C39B -177.99(17) . . . . ?
P2B C37B C42B C41B 177.90(16) . . . . ?
O1B C13B C14B C15B -178.32(19) . . . . ?
O1B C13B C18B P2B 0.1(3) . . . . ?
O1B C13B C18B C17B 178.44(18) . . . . ?
C1B S2B C3B S1B 178.73(15) . . . . ?
C1B S2B C3B N1B -0.08(18) . . . . ?
C2B N1B C3B S1B -179.25(16) . . . . ?
C2B N1B C3B S2B -0.5(2) . . . . ?
C3B S1B C4B S3B -120.77(13) . . . . ?
C3B S1B C4B N2B 58.2(2) . . . . ?
C3B S2B C1B C2B 0.64(18) . . . . ?
C3B N1B C2B C1B 1.0(3) . . . . ?
C4B S1B C3B S2B 130.31(14) . . . . ?
C4B S1B C3B N1B -51.0(2) . . . . ?
C4B S3B C5B C6B -1.15(19) . . . . ?
C4B N2B C6B C5B -0.3(3) . . . . ?
C5B S3B C4B S1B -179.85(14) . . . . ?
C5B S3B C4B N2B 1.07(18) . . . . ?
C6B N2B C4B S1B -179.68(16) . . . . ?
C6B N2B C4B S3B -0.7(2) . . . . ?
C7B P1B C19B C20B -16.1(2) . . . . ?
C7B P1B C19B C24B 163.25(16) . . . . ?
C7B P1B C25B C26B -109.33(18) . . . . ?
C7B P1B C25B C30B 67.9(2) . . . . ?
C7B C8B C9B C10B -1.6(4) . . . . ?
C8B C7B C12B O1B -178.57(18) . . . . ?
C8B C7B C12B C11B 0.2(3) . . . . ?
C8B C9B C10B C11B 0.8(4) . . . . ?
C9B C10B C11B C12B 0.4(3) . . . . ?
C10B C11B C12B O1B 177.78(19) . . . . ?
C10B C11B C12B C7B -0.9(3) . . . . ?
C12B O1B C13B C14B -103.7(2) . . . . ?
C12B O1B C13B C18B 79.2(2) . . . . ?
C12B C7B C8B C9B 1.0(3) . . . . ?
C13B O1B C12B C7B -147.53(18) . . . . ?
C13B O1B C12B C11B 33.7(3) . . . . ?
C13B C14B C15B C16B -0.2(3) . . . . ?
C14B C13B C18B P2B -176.81(16) . . . . ?
C14B C13B C18B C17B 1.5(3) . . . . ?
C14B C15B C16B C17B 1.6(3) . . . . ?
C15B C16B C17B C18B -1.4(3) . . . . ?
C16B C17B C18B P2B 178.14(16) . . . . ?
C16B C17B C18B C13B -0.2(3) . . . . ?
C18B P2B C31B C32B 146.92(17) . . . . ?
C18B P2B C31B C36B -31.32(19) . . . . ?
C18B P2B C37B C38B -79.40(17) . . . . ?
C18B P2B C37B C42B 103.70(17) . . . . ?
C18B C13B C14B C15B -1.4(3) . . . . ?
C19B P1B C7B C8B 109.16(19) . . . . ?
C19B P1B C7B C12B -78.56(17) . . . . ?
C19B P1B C25B C26B 142.24(17) . . . . ?
C19B P1B C25B C30B -40.5(2) . . . . ?
C19B C20B C21B C22B -0.5(3) . . . . ?
C20B C19B C24B C23B -0.4(3) . . . . ?
C20B C21B C22B C23B 0.0(3) . . . . ?
C21B C22B C23B C24B 0.3(3) . . . . ?
C22B C23B C24B C19B 0.0(3) . . . . ?
C24B C19B C20B C21B 0.7(3) . . . . ?
C25B P1B C7B C8B 1.5(2) . . . . ?
C25B P1B C7B C12B 173.74(16) . . . . ?
C25B P1B C19B C20B 90.97(18) . . . . ?
C25B P1B C19B C24B -89.70(17) . . . . ?
C25B C26B C27B C28B -1.1(4) . . . . ?
C26B C25B C30B C29B 1.0(3) . . . . ?
C26B C27B C28B C29B 0.2(4) . . . . ?
C27B C28B C29B C30B 1.3(4) . . . . ?
C28B C29B C30B C25B -1.9(4) . . . . ?
C30B C25B C26B C27B 0.5(3) . . . . ?
C31B P2B C18B C13B -90.51(18) . . . . ?
C31B P2B C18B C17B 91.26(18) . . . . ?
C31B P2B C37B C38B 174.62(16) . . . . ?
C31B P2B C37B C42B -2.28(19) . . . . ?
C31B C32B C33B C34B -1.1(4) . . . . ?
C32B C31B C36B C35B 0.4(3) . . . . ?
C32B C33B C34B C35B 1.3(4) . . . . ?
C33B C34B C35B C36B -0.7(3) . . . . ?
C34B C35B C36B C31B -0.1(3) . . . . ?
C36B C31B C32B C33B 0.2(3) . . . . ?
C37B P2B C18B C13B 161.26(17) . . . . ?
C37B P2B C18B C17B -17.0(2) . . . . ?
C37B P2B C31B C32B -106.20(18) . . . . ?
C37B P2B C31B C36B 75.56(19) . . . . ?
C37B C38B C39B C40B 0.2(3) . . . . ?
C38B C37B C42B C41B 1.0(3) . . . . ?
C38B C39B C40B C41B 0.6(3) . . . . ?
C39B C40B C41B C42B -0.5(3) . . . . ?
C40B C41B C42B C37B -0.3(3) . . . . ?
C42B C37B C38B C39B -0.9(3) . . . . ?
C2C O1C C4C C5C 162.3(7) . . . . ?
C4C O1C C2C C1C 69.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
