# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_rds460_0m
_database_code_depnum_ccdc_archive 'CCDC 1983930'
loop_
_audit_author_name
_audit_author_address
'Roger D. Sommer'
;North Carolina State University
United States of America
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H23 B F15 N P Re S3'
_chemical_formula_sum            'C40 H23 B F15 N P Re S3'
_chemical_formula_weight         1126.75
_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'
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'
Re Re -1.0185 7.2310 '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                   11.7619(5)
_cell_length_b                   23.8487(10)
_cell_length_c                   14.2711(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.4650(10)
_cell_angle_gamma                90
_cell_volume                     3923.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    238514
_cell_measurement_temperature    100
_cell_measurement_theta_max      40.3052
_cell_measurement_theta_min      2.4577
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.570
_exptl_absorpt_coefficient_mu    3.403
_exptl_absorpt_correction_T_max  0.6824
_exptl_absorpt_correction_T_min  0.4780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0572 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.7005.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            133286
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         1.688
_diffrn_ambient_temperature      100.05
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9874
_reflns_number_total             10565
_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    ?
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0174
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+4.2586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0434
_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:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.74877(2) 0.16943(2) 0.77320(2) 0.00889(2) Uani 1 1 d . . . . .
F1 F 0.66030(10) 0.01112(5) 0.75545(7) 0.0162(2) Uani 1 1 d . . . . .
S1 S 0.76181(4) 0.24824(2) 0.87732(3) 0.01330(8) Uani 1 1 d . . . . .
S3 S 0.61631(4) 0.22272(2) 0.66926(3) 0.01585(8) Uani 1 1 d . . . . .
P1 P 0.76829(4) 0.11610(2) 0.63109(3) 0.01056(8) Uani 1 1 d . . . . .
S2 S 0.94903(4) 0.17190(2) 0.81006(3) 0.01529(8) Uani 1 1 d . . . . .
N1 N 0.68532(13) 0.12291(6) 0.83681(10) 0.0108(3) Uani 1 1 d . . . . .
F10 F 0.41924(10) 0.10556(5) 1.00116(8) 0.0197(2) Uani 1 1 d . . . . .
F6 F 0.82001(9) 0.14168(5) 1.02226(8) 0.0195(2) Uani 1 1 d . . . . .
F7 F 0.82148(12) 0.20074(7) 1.18073(10) 0.0357(3) Uani 1 1 d . . . . .
F8 F 0.62581(13) 0.21023(6) 1.25459(9) 0.0334(3) Uani 1 1 d . . . . .
F9 F 0.42570(11) 0.16139(6) 1.16106(9) 0.0251(3) Uani 1 1 d . . . . .
F3 F 0.87368(12) -0.12510(5) 0.94923(10) 0.0315(3) Uani 1 1 d . . . . .
F5 F 0.74740(10) 0.03313(5) 1.09206(8) 0.0181(2) Uani 1 1 d . . . . .
F4 F 0.85706(12) -0.06409(5) 1.10759(9) 0.0273(3) Uani 1 1 d . . . . .
F14 F 0.25890(11) 0.16497(5) 0.70617(10) 0.0272(3) Uani 1 1 d . . . . .
F11 F 0.48525(9) -0.02431(4) 0.84661(8) 0.0174(2) Uani 1 1 d . . . . .
F12 F 0.28539(10) -0.03167(5) 0.72429(8) 0.0207(2) Uani 1 1 d . . . . .
F13 F 0.16898(10) 0.06142(6) 0.65199(9) 0.0272(3) Uani 1 1 d . . . . .
F15 F 0.46309(10) 0.17396(4) 0.82540(8) 0.0172(2) Uani 1 1 d . . . . .
C1 C 0.71071(15) -0.00496(7) 0.84479(13) 0.0131(3) Uani 1 1 d . . . . .
F2 F 0.77344(11) -0.08570(5) 0.77369(9) 0.0242(3) Uani 1 1 d . . . . .
B1 B 0.62130(16) 0.08571(8) 0.90252(13) 0.0104(3) Uani 1 1 d . . . . .
C2 C 0.61885(15) 0.12228(7) 0.99966(12) 0.0112(3) Uani 1 1 d . . . . .
C3 C 0.52215(16) 0.12869(7) 1.04104(13) 0.0137(3) Uani 1 1 d . . . . .
C4 C 0.52269(17) 0.15761(8) 1.12534(14) 0.0168(3) Uani 1 1 d . . . . .
C5 C 0.62312(19) 0.18253(9) 1.17256(14) 0.0211(4) Uani 1 1 d . . . . .
C6 C 0.72192(18) 0.17760(9) 1.13505(14) 0.0205(4) Uani 1 1 d . . . . .
C7 C 0.71818(16) 0.14781(8) 1.05129(13) 0.0145(3) Uani 1 1 d . . . . .
C8 C 0.69765(15) 0.02803(7) 0.92209(12) 0.0113(3) Uani 1 1 d . . . . .
C9 C 0.76815(17) -0.05551(8) 0.85192(14) 0.0172(4) Uani 1 1 d . . . . .
C10 C 0.81912(17) -0.07549(8) 0.94088(15) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.81057(17) -0.04454(8) 1.02017(14) 0.0179(4) Uani 1 1 d . . . . .
C12 C 0.75140(15) 0.00613(7) 1.00956(13) 0.0138(3) Uani 1 1 d . . . . .
C13 C 0.91467(16) 0.03482(8) 0.73551(14) 0.0167(3) Uani 1 1 d . . . . .
H13 H 0.914789 0.057851 0.789841 0.020 Uiso 1 1 calc R . . . .
C14 C 0.98064(17) -0.01416(8) 0.74440(15) 0.0206(4) Uani 1 1 d . . . . .
H14 H 1.025878 -0.024281 0.804822 0.025 Uiso 1 1 calc R . . . .
C15 C 0.98069(17) -0.04815(8) 0.66574(16) 0.0213(4) Uani 1 1 d . . . . .
H15 H 1.026295 -0.081320 0.672156 0.026 Uiso 1 1 calc R . . . .
C16 C 0.91413(19) -0.03372(9) 0.57767(15) 0.0223(4) Uani 1 1 d . . . . .
H16 H 0.913238 -0.057298 0.523876 0.027 Uiso 1 1 calc R . . . .
C17 C 0.84851(17) 0.01535(8) 0.56795(14) 0.0191(4) Uani 1 1 d . . . . .
H17 H 0.803551 0.025295 0.507324 0.023 Uiso 1 1 calc R . . . .
C18 C 0.84849(15) 0.05001(7) 0.64691(13) 0.0133(3) Uani 1 1 d . . . . .
C19 C 0.63289(15) 0.09986(7) 0.54859(13) 0.0128(3) Uani 1 1 d . . . . .
C20 C 0.53500(16) 0.08725(8) 0.58573(13) 0.0153(3) Uani 1 1 d . . . . .
H20 H 0.538641 0.089144 0.652755 0.018 Uiso 1 1 calc R . . . .
C21 C 0.43220(17) 0.07194(9) 0.52528(14) 0.0192(4) Uani 1 1 d . . . . .
H21 H 0.365945 0.063216 0.551229 0.023 Uiso 1 1 calc R . . . .
C22 C 0.42546(17) 0.06929(8) 0.42738(14) 0.0182(4) Uani 1 1 d . . . . .
H22 H 0.354965 0.058589 0.386351 0.022 Uiso 1 1 calc R . . . .
C23 C 0.52237(17) 0.08237(8) 0.38933(13) 0.0174(4) Uani 1 1 d . . . . .
H23 H 0.517825 0.080923 0.322160 0.021 Uiso 1 1 calc R . . . .
C24 C 0.62560(16) 0.09750(8) 0.44935(13) 0.0167(3) Uani 1 1 d . . . . .
H24 H 0.691617 0.106313 0.423136 0.020 Uiso 1 1 calc R . . . .
C25 C 0.85126(15) 0.15886(7) 0.56299(13) 0.0127(3) Uani 1 1 d . . . . .
C26 C 0.97045(16) 0.15051(8) 0.57432(14) 0.0167(3) Uani 1 1 d . . . . .
H26 H 1.006942 0.120687 0.613151 0.020 Uiso 1 1 calc R . . . .
C27 C 1.03605(17) 0.18617(9) 0.52835(15) 0.0190(4) Uani 1 1 d . . . . .
H27 H 1.117327 0.180472 0.536119 0.023 Uiso 1 1 calc R . . . .
C28 C 0.98432(17) 0.22929(8) 0.47215(14) 0.0192(4) Uani 1 1 d . . . . .
H28 H 1.029951 0.253522 0.441767 0.023 Uiso 1 1 calc R . . . .
C29 C 0.86507(18) 0.23773(9) 0.45943(15) 0.0220(4) Uani 1 1 d . . . . .
H29 H 0.829019 0.267122 0.419318 0.026 Uiso 1 1 calc R . . . .
C30 C 0.79901(16) 0.20289(8) 0.50575(14) 0.0181(4) Uani 1 1 d . . . . .
H30 H 0.717931 0.209100 0.498384 0.022 Uiso 1 1 calc R . . . .
C31 C 0.49006(15) 0.07566(7) 0.83814(12) 0.0114(3) Uani 1 1 d . . . . .
C32 C 0.42397(15) 0.12178(7) 0.80061(13) 0.0133(3) Uani 1 1 d . . . . .
C33 C 0.31703(16) 0.11842(8) 0.73981(14) 0.0178(4) Uani 1 1 d . . . . .
C34 C 0.27068(16) 0.06631(9) 0.71324(13) 0.0180(4) Uani 1 1 d . . . . .
C35 C 0.33011(16) 0.01913(8) 0.74957(13) 0.0158(3) Uani 1 1 d . . . . .
C36 C 0.43625(15) 0.02458(7) 0.81191(13) 0.0136(3) Uani 1 1 d . . . . .
C37 C 0.91379(17) 0.27027(8) 0.90306(15) 0.0186(4) Uani 1 1 d . . . . .
H37A H 0.930387 0.293839 0.850268 0.022 Uiso 1 1 calc R . . . .
H37B H 0.930223 0.292556 0.962750 0.022 Uiso 1 1 calc R . . . .
C38 C 0.98867(16) 0.21842(8) 0.91375(14) 0.0171(4) Uani 1 1 d . . . . .
H38A H 0.979873 0.198020 0.972303 0.021 Uiso 1 1 calc R . . . .
H38B H 1.071058 0.229510 0.920889 0.021 Uiso 1 1 calc R . . . .
C39 C 0.69427(18) 0.30548(8) 0.80232(15) 0.0196(4) Uani 1 1 d . . . . .
H39A H 0.674563 0.336302 0.842744 0.023 Uiso 1 1 calc R . . . .
H39B H 0.748719 0.320224 0.763585 0.023 Uiso 1 1 calc R . . . .
C40 C 0.58546(17) 0.28409(8) 0.73736(14) 0.0182(4) Uani 1 1 d . . . . .
H40A H 0.551884 0.314186 0.692526 0.022 Uiso 1 1 calc R . . . .
H40B H 0.527562 0.273914 0.776205 0.022 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
Re1 S1 2.3820(4) . ?
Re1 S3 2.3073(4) . ?
Re1 P1 2.4430(5) . ?
Re1 S2 2.3100(4) . ?
Re1 N1 1.6975(15) . ?
F1 C1 1.351(2) . ?
S1 C37 1.829(2) . ?
S1 C39 1.8170(19) . ?
S3 C40 1.833(2) . ?
P1 C18 1.8279(18) . ?
P1 C19 1.8241(18) . ?
P1 C25 1.8203(18) . ?
S2 C38 1.8340(19) . ?
N1 B1 1.586(2) . ?
F10 C3 1.349(2) . ?
F6 C7 1.351(2) . ?
F7 C6 1.341(2) . ?
F8 C5 1.339(2) . ?
F9 C4 1.342(2) . ?
F3 C10 1.340(2) . ?
F5 C12 1.351(2) . ?
F4 C11 1.342(2) . ?
F14 C33 1.342(2) . ?
F11 C36 1.350(2) . ?
F12 C35 1.341(2) . ?
F13 C34 1.339(2) . ?
F15 C32 1.349(2) . ?
C1 C8 1.388(2) . ?
C1 C9 1.376(2) . ?
F2 C9 1.340(2) . ?
B1 C2 1.643(3) . ?
B1 C8 1.636(3) . ?
B1 C31 1.649(3) . ?
C2 C3 1.390(2) . ?
C2 C7 1.392(2) . ?
C3 C4 1.386(3) . ?
C4 C5 1.373(3) . ?
C5 C6 1.378(3) . ?
C6 C7 1.384(3) . ?
C8 C12 1.385(2) . ?
C9 C10 1.377(3) . ?
C10 C11 1.371(3) . ?
C11 C12 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C18 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.403(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(2) . ?
C25 C30 1.396(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(2) . ?
C31 C36 1.389(2) . ?
C32 C33 1.381(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.371(3) . ?
C35 C36 1.388(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.508(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.512(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 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
S1 Re1 P1 157.460(15) . . ?
S3 Re1 S1 85.293(16) . . ?
S3 Re1 P1 85.177(16) . . ?
S3 Re1 S2 131.301(17) . . ?
S2 Re1 S1 84.345(15) . . ?
S2 Re1 P1 86.703(15) . . ?
N1 Re1 S1 99.37(5) . . ?
N1 Re1 S3 113.04(5) . . ?
N1 Re1 P1 103.15(5) . . ?
N1 Re1 S2 115.57(5) . . ?
C37 S1 Re1 106.93(6) . . ?
C39 S1 Re1 105.01(7) . . ?
C39 S1 C37 101.42(9) . . ?
C40 S3 Re1 106.17(6) . . ?
C18 P1 Re1 118.54(6) . . ?
C19 P1 Re1 115.62(6) . . ?
C19 P1 C18 105.04(8) . . ?
C25 P1 Re1 107.48(6) . . ?
C25 P1 C18 103.34(8) . . ?
C25 P1 C19 105.45(8) . . ?
C38 S2 Re1 106.46(6) . . ?
B1 N1 Re1 173.19(12) . . ?
F1 C1 C8 119.48(15) . . ?
F1 C1 C9 115.82(16) . . ?
C9 C1 C8 124.63(17) . . ?
N1 B1 C2 106.99(13) . . ?
N1 B1 C8 105.21(14) . . ?
N1 B1 C31 104.70(13) . . ?
C2 B1 C31 112.07(14) . . ?
C8 B1 C2 113.78(14) . . ?
C8 B1 C31 113.20(14) . . ?
C3 C2 B1 124.75(15) . . ?
C3 C2 C7 113.49(16) . . ?
C7 C2 B1 121.69(15) . . ?
F10 C3 C2 121.14(16) . . ?
F10 C3 C4 114.75(16) . . ?
C4 C3 C2 124.11(17) . . ?
F9 C4 C3 120.39(17) . . ?
F9 C4 C5 119.85(17) . . ?
C5 C4 C3 119.76(18) . . ?
F8 C5 C4 120.73(19) . . ?
F8 C5 C6 120.43(18) . . ?
C4 C5 C6 118.82(18) . . ?
F7 C6 C5 119.91(18) . . ?
F7 C6 C7 120.40(18) . . ?
C5 C6 C7 119.67(18) . . ?
F6 C7 C2 119.51(16) . . ?
F6 C7 C6 116.27(16) . . ?
C6 C7 C2 124.14(17) . . ?
C1 C8 B1 118.99(15) . . ?
C12 C8 C1 113.57(16) . . ?
C12 C8 B1 127.43(16) . . ?
C1 C9 C10 119.26(17) . . ?
F2 C9 C1 120.83(17) . . ?
F2 C9 C10 119.90(17) . . ?
F3 C10 C9 120.05(18) . . ?
F3 C10 C11 120.93(18) . . ?
C11 C10 C9 119.00(17) . . ?
F4 C11 C10 119.80(17) . . ?
F4 C11 C12 120.45(17) . . ?
C10 C11 C12 119.73(17) . . ?
F5 C12 C8 121.15(16) . . ?
F5 C12 C11 115.05(16) . . ?
C8 C12 C11 123.79(17) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C18 120.03(18) . . ?
C18 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.44(19) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.92(18) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.05(19) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.34(18) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 P1 121.16(14) . . ?
C13 C18 C17 119.21(17) . . ?
C17 C18 P1 119.55(14) . . ?
C20 C19 P1 118.81(13) . . ?
C20 C19 C24 119.10(16) . . ?
C24 C19 P1 122.03(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.29(17) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.49(18) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.75(17) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.10(17) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.27(17) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P1 119.46(14) . . ?
C26 C25 C30 119.43(17) . . ?
C30 C25 P1 120.89(14) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.70(17) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.64(18) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.22(18) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.67(18) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.32(18) . . ?
C29 C30 H30 119.8 . . ?
C32 C31 B1 119.27(15) . . ?
C36 C31 B1 127.10(15) . . ?
C36 C31 C32 113.57(16) . . ?
F15 C32 C31 119.54(16) . . ?
F15 C32 C33 116.02(16) . . ?
C33 C32 C31 124.43(17) . . ?
F14 C33 C32 120.83(18) . . ?
F14 C33 C34 120.11(17) . . ?
C34 C33 C32 119.06(17) . . ?
F13 C34 C33 120.72(18) . . ?
F13 C34 C35 119.84(18) . . ?
C35 C34 C33 119.44(17) . . ?
F12 C35 C34 119.76(16) . . ?
F12 C35 C36 120.78(17) . . ?
C34 C35 C36 119.46(17) . . ?
F11 C36 C31 121.33(15) . . ?
F11 C36 C35 114.73(16) . . ?
C35 C36 C31 123.95(17) . . ?
S1 C37 H37A 110.1 . . ?
S1 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
C38 C37 S1 108.22(13) . . ?
C38 C37 H37A 110.1 . . ?
C38 C37 H37B 110.1 . . ?
S2 C38 H38A 109.4 . . ?
S2 C38 H38B 109.4 . . ?
C37 C38 S2 111.39(13) . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
S1 C39 H39A 109.9 . . ?
S1 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 S1 108.99(13) . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
S3 C40 H40A 109.4 . . ?
S3 C40 H40B 109.4 . . ?
C39 C40 S3 111.22(13) . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?

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
Re1 S1 C37 C38 -38.52(15) . . . . ?
Re1 S1 C39 C40 42.37(15) . . . . ?
Re1 S3 C40 C39 39.56(14) . . . . ?
Re1 P1 C18 C13 -11.36(18) . . . . ?
Re1 P1 C18 C17 171.98(13) . . . . ?
Re1 P1 C19 C20 -36.73(16) . . . . ?
Re1 P1 C19 C24 145.85(14) . . . . ?
Re1 P1 C25 C26 96.13(15) . . . . ?
Re1 P1 C25 C30 -78.50(16) . . . . ?
Re1 S2 C38 C37 -42.91(15) . . . . ?
F1 C1 C8 B1 -0.1(2) . . . . ?
F1 C1 C8 C12 178.62(15) . . . . ?
F1 C1 C9 F2 0.7(3) . . . . ?
F1 C1 C9 C10 -178.27(17) . . . . ?
S1 C37 C38 S2 53.07(17) . . . . ?
S1 C39 C40 S3 -54.26(16) . . . . ?
P1 C19 C20 C21 -176.74(15) . . . . ?
P1 C19 C24 C23 176.89(15) . . . . ?
P1 C25 C26 C27 -174.76(15) . . . . ?
P1 C25 C30 C29 175.43(16) . . . . ?
N1 B1 C2 C3 134.21(17) . . . . ?
N1 B1 C2 C7 -49.1(2) . . . . ?
N1 B1 C8 C1 -60.12(19) . . . . ?
N1 B1 C8 C12 121.42(18) . . . . ?
N1 B1 C31 C32 -53.7(2) . . . . ?
N1 B1 C31 C36 123.21(18) . . . . ?
F10 C3 C4 F9 -0.5(3) . . . . ?
F10 C3 C4 C5 179.53(17) . . . . ?
F7 C6 C7 F6 2.9(3) . . . . ?
F7 C6 C7 C2 179.69(18) . . . . ?
F8 C5 C6 F7 -0.1(3) . . . . ?
F8 C5 C6 C7 178.62(19) . . . . ?
F9 C4 C5 F8 0.6(3) . . . . ?
F9 C4 C5 C6 179.34(19) . . . . ?
F3 C10 C11 F4 -0.2(3) . . . . ?
F3 C10 C11 C12 -178.61(18) . . . . ?
F4 C11 C12 F5 1.2(3) . . . . ?
F4 C11 C12 C8 -177.62(17) . . . . ?
F14 C33 C34 F13 1.7(3) . . . . ?
F14 C33 C34 C35 -178.82(18) . . . . ?
F12 C35 C36 F11 -2.9(3) . . . . ?
F12 C35 C36 C31 177.25(17) . . . . ?
F13 C34 C35 F12 -0.7(3) . . . . ?
F13 C34 C35 C36 179.06(17) . . . . ?
F15 C32 C33 F14 1.9(3) . . . . ?
F15 C32 C33 C34 -178.59(17) . . . . ?
C1 C8 C12 F5 179.78(15) . . . . ?
C1 C8 C12 C11 -1.5(3) . . . . ?
C1 C9 C10 F3 178.85(18) . . . . ?
C1 C9 C10 C11 0.4(3) . . . . ?
F2 C9 C10 F3 -0.2(3) . . . . ?
F2 C9 C10 C11 -178.60(18) . . . . ?
B1 C2 C3 F10 -1.8(3) . . . . ?
B1 C2 C3 C4 177.02(17) . . . . ?
B1 C2 C7 F6 -1.3(3) . . . . ?
B1 C2 C7 C6 -177.94(18) . . . . ?
B1 C8 C12 F5 -1.7(3) . . . . ?
B1 C8 C12 C11 177.06(17) . . . . ?
B1 C31 C32 F15 -6.8(2) . . . . ?
B1 C31 C32 C33 174.78(17) . . . . ?
B1 C31 C36 F11 6.9(3) . . . . ?
B1 C31 C36 C35 -173.22(17) . . . . ?
C2 B1 C8 C1 -176.90(15) . . . . ?
C2 B1 C8 C12 4.6(2) . . . . ?
C2 B1 C31 C32 61.9(2) . . . . ?
C2 B1 C31 C36 -121.18(19) . . . . ?
C2 C3 C4 F9 -179.33(17) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C2 C7 F6 175.74(16) . . . . ?
C3 C2 C7 C6 -0.9(3) . . . . ?
C3 C4 C5 F8 -179.37(18) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 F7 -178.85(19) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 F6 -175.82(18) . . . . ?
C5 C6 C7 C2 0.9(3) . . . . ?
C7 C2 C3 F10 -178.68(16) . . . . ?
C7 C2 C3 C4 0.1(3) . . . . ?
C8 C1 C9 F2 177.73(17) . . . . ?
C8 C1 C9 C10 -1.3(3) . . . . ?
C8 B1 C2 C3 -110.05(19) . . . . ?
C8 B1 C2 C7 66.6(2) . . . . ?
C8 B1 C31 C32 -167.75(15) . . . . ?
C8 B1 C31 C36 9.2(2) . . . . ?
C9 C1 C8 B1 -176.93(17) . . . . ?
C9 C1 C8 C12 1.7(3) . . . . ?
C9 C10 C11 F4 178.22(18) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 F5 179.60(17) . . . . ?
C10 C11 C12 C8 0.8(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C13 C18 P1 -176.09(15) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 P1 176.57(16) . . . . ?
C16 C17 C18 C13 -0.2(3) . . . . ?
C18 P1 C19 C20 95.91(16) . . . . ?
C18 P1 C19 C24 -81.51(17) . . . . ?
C18 P1 C25 C26 -29.98(17) . . . . ?
C18 P1 C25 C30 155.38(16) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
C19 P1 C18 C13 -142.33(15) . . . . ?
C19 P1 C18 C17 41.00(17) . . . . ?
C19 P1 C25 C26 -140.00(15) . . . . ?
C19 P1 C25 C30 45.37(17) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C19 C24 C23 -0.5(3) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C19 -0.2(3) . . . . ?
C24 C19 C20 C21 0.8(3) . . . . ?
C25 P1 C18 C13 107.35(16) . . . . ?
C25 P1 C18 C17 -69.31(16) . . . . ?
C25 P1 C19 C20 -155.30(15) . . . . ?
C25 P1 C19 C24 27.29(17) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C25 C30 C29 0.8(3) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C28 C29 C30 1.4(3) . . . . ?
C28 C29 C30 C25 -1.5(3) . . . . ?
C30 C25 C26 C27 0.0(3) . . . . ?
C31 B1 C2 C3 20.0(2) . . . . ?
C31 B1 C2 C7 -163.33(16) . . . . ?
C31 B1 C8 C1 53.6(2) . . . . ?
C31 B1 C8 C12 -124.83(18) . . . . ?
C31 C32 C33 F14 -179.60(17) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C31 C36 F11 -176.03(16) . . . . ?
C32 C31 C36 C35 3.8(3) . . . . ?
C32 C33 C34 F13 -177.83(17) . . . . ?
C32 C33 C34 C35 1.7(3) . . . . ?
C33 C34 C35 F12 179.79(17) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C34 C35 C36 F11 177.36(16) . . . . ?
C34 C35 C36 C31 -2.5(3) . . . . ?
C36 C31 C32 F15 175.91(16) . . . . ?
C36 C31 C32 C33 -2.5(3) . . . . ?
C37 S1 C39 C40 153.58(14) . . . . ?
C39 S1 C37 C38 -148.25(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_nsl08
_database_code_depnum_ccdc_archive 'CCDC 1983932'
loop_
_audit_author_name
_audit_author_address
'Roger D. Sommer'
;North Carolina State University
United States of America
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_vrf_PLAT971_nsl08               
;
PROBLEM: Check Calcd Resid. Dens. 0.88A From Re1 3.75 eA-3
RESPONSE:Residual density around Re atom is a Fourier truncation
artifact.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C9 H17 N2 Re S3, 0.5(C6 H6)'
_chemical_formula_sum            'C12 H20 N2 Re S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         474.68

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   11.511(4)
_cell_length_b                   8.675(3)
_cell_length_c                   16.414(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.823(8)
_cell_angle_gamma                90
_cell_volume                     1627.5(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7885
_cell_measurement_theta_min      2.5101
_cell_measurement_theta_max      30.5478
_cell_measurement_temperature    446.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916

_exptl_absorpt_coefficient_mu    7.837
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.51

_exptl_special_details           
;
;

_diffrn_ambient_temperature      446.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            16883
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_full        29.12
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             4381
_reflns_number_gt                3709
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0858
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_number_reflns         4381
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.033
_refine_diff_density_min         -2.214
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re1 0.65855(2) 0.57420(2) 0.71564(2) 0.01400(7) Uani d . . . 1 . .
S S1 0.47481(10) 0.48692(12) 0.75245(6) 0.0153(2) Uani d . . . 1 . .
S S2 0.69458(10) 0.65660(12) 0.85329(7) 0.0183(2) Uani d . . . 1 . .
S S3 0.54913(11) 0.66155(13) 0.59408(7) 0.0192(2) Uani d . . . 1 . .
N N1 0.7275(4) 0.4099(4) 0.7007(3) 0.0190(8) Uani d . . . 1 . .
N N8 0.8492(4) 0.8185(5) 0.6713(3) 0.0242(9) Uani d . . . 1 . .
C C1 0.7844(4) 0.7277(5) 0.6884(3) 0.0208(9) Uani d . . . 1 . .
C C2 0.9288(5) 0.9348(5) 0.6430(3) 0.0227(10) Uani d . . . 1 . .
C C3 1.0458(5) 0.8582(7) 0.6355(3) 0.0305(12) Uani d . . . 1 . .
H H3A 1.097496 0.931262 0.614655 0.046 Uiso calc U . R 1 . .
H H3B 1.034259 0.772194 0.598621 0.046 Uiso calc U . R 1 . .
H H3C 1.079507 0.82276 0.688498 0.046 Uiso calc U . R 1 . .
C C4 0.9413(6) 1.0641(6) 0.7072(3) 0.0316(13) Uani d . . . 1 . .
H H4A 0.99328 1.141815 0.691009 0.047 Uiso calc U . R 1 . .
H H4B 0.972404 1.022465 0.759497 0.047 Uiso calc U . R 1 . .
H H4C 0.865966 1.108968 0.711404 0.047 Uiso calc U . R 1 . .
C C5 0.8695(5) 0.9969(7) 0.5605(3) 0.0299(12) Uani d . . . 1 . .
H H5A 0.920645 1.069084 0.53841 0.045 Uiso calc U . R 1 . .
H H5B 0.797687 1.04753 0.568924 0.045 Uiso calc U . R 1 . .
H H5C 0.853126 0.912903 0.522855 0.045 Uiso calc U . R 1 . .
C C6 0.3635(4) 0.5826(5) 0.6808(3) 0.0201(10) Uani d . . . 1 . .
H H6A 0.288888 0.530608 0.680783 0.024 Uiso calc U . R 1 . .
H H6B 0.354221 0.68875 0.697448 0.024 Uiso calc U . R 1 . .
C C7 0.4017(5) 0.5777(5) 0.5955(3) 0.0212(10) Uani d . . . 1 . .
H H7A 0.346022 0.63443 0.557841 0.025 Uiso calc U . R 1 . .
H H7B 0.402142 0.471579 0.576817 0.025 Uiso calc U . R 1 . .
C C8 0.4592(5) 0.5778(5) 0.8518(3) 0.0201(10) Uani d . . . 1 . .
H H8A 0.435225 0.684419 0.843727 0.024 Uiso calc U . R 1 . .
H H8B 0.400152 0.524181 0.878547 0.024 Uiso calc U . R 1 . .
C C9 0.5770(5) 0.5692(5) 0.9046(3) 0.0195(10) Uani d . . . 1 . .
H H9A 0.596074 0.462171 0.916931 0.023 Uiso calc U . R 1 . .
H H9B 0.571752 0.622162 0.956099 0.023 Uiso calc U . R 1 . .
C C1S 0.9493(5) 0.5971(6) 0.4399(3) 0.0267(11) Uani d . . . 1 . .
H H1S 0.915012 0.662227 0.398832 0.032 Uiso calc U . R 1 . .
C C2S 0.8838(5) 0.5451(6) 0.4989(4) 0.0272(11) Uani d . . . 1 . .
H H2S 0.806341 0.576232 0.498109 0.033 Uiso calc U . R 1 . .
C C3S 0.9335(5) 0.4458(6) 0.5599(3) 0.0284(11) Uani d . . . 1 . .
H H3S 0.889604 0.40865 0.599712 0.034 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 N1 . 1.663(4) ?
Re1 C1 . 2.055(5) ?
Re1 S3 . 2.3548(13) ?
Re1 S2 . 2.3590(13) ?
Re1 S1 . 2.3907(13) ?
S1 C6 . 1.832(5) ?
S1 C8 . 1.839(5) ?
S2 C9 . 1.840(5) ?
S3 C7 . 1.849(5) ?
N8 C1 . 1.143(6) ?
N8 C2 . 1.474(6) ?
C2 C3 . 1.520(8) ?
C2 C4 . 1.535(7) ?
C2 C5 . 1.539(7) ?
C3 H3A . 0.96 ?
C3 H3B . 0.96 ?
C3 H3C . 0.96 ?
C4 H4A . 0.96 ?
C4 H4B . 0.96 ?
C4 H4C . 0.96 ?
C5 H5A . 0.96 ?
C5 H5B . 0.96 ?
C5 H5C . 0.96 ?
C6 C7 . 1.518(7) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 C9 . 1.522(7) ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C1S C2S . 1.373(8) ?
C1S C3S 3_766 1.400(8) ?
C1S H1S . 0.93 ?
C2S C3S . 1.391(8) ?
C2S H2S . 0.93 ?
C3S H3S . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Re1 C1 . . 99.34(19) ?
N1 Re1 S3 . . 111.55(15) ?
C1 Re1 S3 . . 85.83(13) ?
N1 Re1 S2 . . 111.60(15) ?
C1 Re1 S2 . . 87.91(13) ?
S3 Re1 S2 . . 136.85(4) ?
N1 Re1 S1 . . 102.57(14) ?
C1 Re1 S1 . . 158.06(14) ?
S3 Re1 S1 . . 85.17(4) ?
S2 Re1 S1 . . 85.07(4) ?
C6 S1 C8 . . 103.9(2) ?
C6 S1 Re1 . . 105.46(17) ?
C8 S1 Re1 . . 105.73(17) ?
C9 S2 Re1 . . 104.98(15) ?
C7 S3 Re1 . . 105.20(15) ?
C1 N8 C2 . . 175.9(5) ?
N8 C1 Re1 . . 176.0(4) ?
N8 C2 C3 . . 108.4(4) ?
N8 C2 C4 . . 107.2(4) ?
C3 C2 C4 . . 111.3(5) ?
N8 C2 C5 . . 106.8(4) ?
C3 C2 C5 . . 112.7(4) ?
C4 C2 C5 . . 110.1(4) ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 H4A . . 109.5 ?
C2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C2 C5 H5A . . 109.5 ?
C2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 S1 . . 108.8(4) ?
C7 C6 H6A . . 109.9 ?
S1 C6 H6A . . 109.9 ?
C7 C6 H6B . . 109.9 ?
S1 C6 H6B . . 109.9 ?
H6A C6 H6B . . 108.3 ?
C6 C7 S3 . . 111.6(3) ?
C6 C7 H7A . . 109.3 ?
S3 C7 H7A . . 109.3 ?
C6 C7 H7B . . 109.3 ?
S3 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C9 C8 S1 . . 108.0(3) ?
C9 C8 H8A . . 110.1 ?
S1 C8 H8A . . 110.1 ?
C9 C8 H8B . . 110.1 ?
S1 C8 H8B . . 110.1 ?
H8A C8 H8B . . 108.4 ?
C8 C9 S2 . . 111.9(3) ?
C8 C9 H9A . . 109.2 ?
S2 C9 H9A . . 109.2 ?
C8 C9 H9B . . 109.2 ?
S2 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
C2S C1S C3S . 3_766 121.4(5) ?
C2S C1S H1S . . 119.3 ?
C3S C1S H1S 3_766 . 119.3 ?
C1S C2S C3S . . 119.9(5) ?
C1S C2S H2S . . 120.1 ?
C3S C2S H2S . . 120.1 ?
C2S C3S C1S . 3_766 118.7(5) ?
C2S C3S H3S . . 120.6 ?
C1S C3S H3S 3_766 . 120.6 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 S1 C6 C7 . . . . 153.5(3) ?
Re1 S1 C6 C7 . . . . 42.5(3) ?
S1 C6 C7 S3 . . . . -55.0(4) ?
Re1 S3 C7 C6 . . . . 40.3(3) ?
C6 S1 C8 C9 . . . . -152.8(3) ?
Re1 S1 C8 C9 . . . . -42.0(3) ?
S1 C8 C9 S2 . . . . 55.5(4) ?
Re1 S2 C9 C8 . . . . -41.6(3) ?
C3S C1S C2S C3S 3_766 . . . -1.0(8) ?
C1S C2S C3S C1S . . . 3_766 0.9(8) ?

####################################################################### 
# 
# 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_rds452
_database_code_depnum_ccdc_archive 'CCDC 1983931'
loop_
_audit_author_name
_audit_author_address
'Roger D. Sommer'
;North Carolina State University
United States of America
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C41 H38 N P Re S3, B F4, CH2 Cl2'
_chemical_formula_sum            'C42 H40 B Cl2 F4 N P Re S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         1029.81

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   13.1433(3)
_cell_length_b                   13.2755(3)
_cell_length_c                   14.1699(3)
_cell_angle_alpha                107.5950(10)
_cell_angle_beta                 99.1840(10)
_cell_angle_gamma                111.4420(10)
_cell_volume                     2089.51(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9495
_cell_measurement_theta_min      2.3399
_cell_measurement_theta_max      32.6239
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.078
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024

_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
Mu calculated
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_reflns_number            115353
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         32.79
_diffrn_reflns_theta_full        32.79
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
The tetrafluoroborate ion positions are disordered across inversion centers.
The first (B1 > F4)shows a complete ion with close contacts to the inversion 
related F atoms. The second BF₄ ion is also disordered across an inversion 
center, with the two components sharing F7, F7' to complete the tetrahedral 
environment around B2.

Solvent dichloromethane is disordered over at least three positions near the
BF₄ ion. Three  positions are defined and treated with numerous restraints 
to maintain a chemically reasonable shape: DFIX for C-Cl bonds, EADP for 
atoms in each part, and same instructions to stabilize the lower occupancy 
positions in parts -2 and -3

Close contacts between anion and solvent are due to the overlapping positoins 
of different parts of disorder. The fact that the solvent occupies 
space vacated by disordered anions precludes the use of SQUEEZE to deal with 
badly disordered solvent.   

Large peaks in the difference map arise from two possible issues: a possible
fourth part to disorded solvent,
and fourier truncation artifacts around Re.
;

_reflns_number_total             15399
_reflns_number_gt                13523
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0930
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.048
_refine_ls_number_reflns         15399
_refine_ls_number_parameters     562
_refine_ls_number_restraints     180
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+4.1012P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.847
_refine_diff_density_min         -2.263
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
Re Re -1.0185 7.2310 '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'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re1 0.48759(2) 0.18321(2) 0.26191(2) 0.01466(3) Uani d . . . 1 . .
S S1 0.33531(7) -0.00145(7) 0.22693(7) 0.02290(14) Uani d . . . 1 . .
S S2 0.40721(7) 0.25595(7) 0.38241(6) 0.01966(13) Uani d . . . 1 . .
S S3 0.43833(9) 0.12007(7) 0.08396(6) 0.02737(17) Uani d . . . 1 . .
P P1 0.56452(7) 0.37740(7) 0.25642(6) 0.01749(13) Uani d . . . 1 . .
N N1 0.6073(2) 0.1726(2) 0.3154(2) 0.0180(4) Uani d . . . 1 . .
C C1 0.2521(3) -0.0567(3) 0.0910(3) 0.0363(8) Uani d . . . 1 . .
H H1A 0.200949 -0.141853 0.06525 0.044 Uiso calc U . R 1 . .
H H1B 0.204312 -0.015031 0.083504 0.044 Uiso calc U . R 1 . .
C C2 0.3352(4) -0.0355(3) 0.0303(3) 0.0360(9) Uani d . . . 1 . .
H H2A 0.292944 -0.059202 -0.043137 0.043 Uiso calc U . R 1 . .
H H2B 0.376817 -0.084087 0.032213 0.043 Uiso calc U . R 1 . .
C C3 0.2374(3) 0.0282(3) 0.2954(3) 0.0306(7) Uani d . . . 1 . .
H H3A 0.186571 0.050014 0.254796 0.037 Uiso calc U . R 1 . .
H H3B 0.188983 -0.042785 0.305131 0.037 Uiso calc U . R 1 . .
C C4 0.3080(3) 0.1282(3) 0.3996(3) 0.0274(7) Uani d . . . 1 . .
H H4A 0.352118 0.102614 0.442653 0.033 Uiso calc U . R 1 . .
H H4B 0.256555 0.150425 0.436278 0.033 Uiso calc U . R 1 . .
C C5 0.7018(3) 0.1479(3) 0.3566(2) 0.0185(5) Uani d . . . 1 . .
C C6 0.6591(3) 0.0135(3) 0.3053(2) 0.0230(6) Uani d . . . 1 . .
C C7 0.5918(4) -0.0496(3) 0.2025(3) 0.0335(8) Uani d . . . 1 . .
H H7 0.572863 -0.009377 0.162599 0.04 Uiso calc U . R 1 . .
C C8 0.5517(5) -0.1707(4) 0.1568(3) 0.0486(13) Uani d . . . 1 . .
H H8 0.505932 -0.212944 0.086085 0.058 Uiso calc U . R 1 . .
C C9 0.5788(5) -0.2301(4) 0.2152(3) 0.0507(13) Uani d . . . 1 . .
H H9 0.549787 -0.313302 0.184926 0.061 Uiso calc U . R 1 . .
C C10 0.6476(4) -0.1681(3) 0.3165(3) 0.0388(10) Uani d . . . 1 . .
H H10 0.66721 -0.208668 0.355808 0.047 Uiso calc U . R 1 . .
C C11 0.6889(3) -0.0463(3) 0.3624(3) 0.0280(7) Uani d . . . 1 . .
H H11 0.737162 -0.004051 0.432338 0.034 Uiso calc U . R 1 . .
C C12 0.7234(3) 0.1860(3) 0.4741(2) 0.0193(5) Uani d . . . 1 . .
C C13 0.6292(3) 0.1486(3) 0.5104(3) 0.0229(6) Uani d . . . 1 . .
H H13 0.553792 0.106751 0.462858 0.027 Uiso calc U . R 1 . .
C C14 0.6447(3) 0.1720(3) 0.6157(3) 0.0289(7) Uani d . . . 1 . .
H H14 0.580334 0.145281 0.639614 0.035 Uiso calc U . R 1 . .
C C15 0.7549(4) 0.2348(3) 0.6856(3) 0.0334(8) Uani d . . . 1 . .
H H15 0.765625 0.252342 0.757662 0.04 Uiso calc U . R 1 . .
C C16 0.8488(4) 0.2717(3) 0.6507(3) 0.0355(8) Uani d . . . 1 . .
H H16 0.924044 0.314125 0.698622 0.043 Uiso calc U . R 1 . .
C C17 0.8328(3) 0.2464(3) 0.5440(3) 0.0273(6) Uani d . . . 1 . .
H H17 0.897467 0.270881 0.519838 0.033 Uiso calc U . R 1 . .
C C18 0.8035(3) 0.2178(3) 0.3258(3) 0.0237(6) Uani d . . . 1 . .
C C19 0.8503(3) 0.3411(4) 0.3679(4) 0.0366(9) Uani d . . . 1 . .
H H19 0.823788 0.379676 0.41937 0.044 Uiso calc U . R 1 . .
C C20 0.9351(4) 0.4072(5) 0.3350(5) 0.0515(14) Uani d . . . 1 . .
H H20 0.966643 0.49068 0.364572 0.062 Uiso calc U . R 1 . .
C C21 0.9738(4) 0.3521(6) 0.2594(5) 0.0555(15) Uani d . . . 1 . .
H H21 1.029928 0.397478 0.235377 0.067 Uiso calc U . R 1 . .
C C22 0.9310(4) 0.2319(6) 0.2191(3) 0.0489(13) Uani d . . . 1 . .
H H22 0.959289 0.194399 0.168615 0.059 Uiso calc U . R 1 . .
C C23 0.8448(3) 0.1630(4) 0.2521(3) 0.0315(8) Uani d . . . 1 . .
H H23 0.815505 0.079773 0.224012 0.038 Uiso calc U . R 1 . .
C C24 0.6822(3) 0.4962(3) 0.3682(3) 0.0212(5) Uani d . . . 1 . .
C C25 0.6879(3) 0.5002(3) 0.4683(3) 0.0245(6) Uani d . . . 1 . .
H H25 0.632123 0.438281 0.478736 0.029 Uiso calc U . R 1 . .
C C26 0.7751(3) 0.5948(3) 0.5529(3) 0.0333(8) Uani d . . . 1 . .
H H26 0.779085 0.596978 0.621026 0.04 Uiso calc U . R 1 . .
C C27 0.8564(3) 0.6861(4) 0.5386(4) 0.0401(10) Uani d . . . 1 . .
H H27 0.916201 0.750355 0.596738 0.048 Uiso calc U . R 1 . .
C C28 0.8499(3) 0.6831(4) 0.4404(4) 0.0397(10) Uani d . . . 1 . .
H H28 0.904656 0.746496 0.430819 0.048 Uiso calc U . R 1 . .
C C29 0.7643(3) 0.5885(3) 0.3545(3) 0.0298(7) Uani d . . . 1 . .
H H29 0.761692 0.58663 0.28654 0.036 Uiso calc U . R 1 . .
C C30 0.6189(3) 0.3858(3) 0.1481(3) 0.0249(6) Uani d . . . 1 . .
C C31 0.6964(4) 0.3392(4) 0.1292(3) 0.0354(9) Uani d . . . 1 . .
H H31 0.712192 0.295673 0.167021 0.042 Uiso calc U . R 1 . .
C C32 0.7505(5) 0.3563(4) 0.0551(4) 0.0510(13) Uani d . . . 1 . .
H H32 0.803962 0.325303 0.04254 0.061 Uiso calc U . R 1 . .
C C33 0.7261(5) 0.4194(5) -0.0010(4) 0.0575(15) Uani d . . . 1 . .
H H33 0.762966 0.430921 -0.051945 0.069 Uiso calc U . R 1 . .
C C34 0.6490(4) 0.4651(4) 0.0172(4) 0.0415(10) Uani d . . . 1 . .
H H34 0.63228 0.507171 -0.021752 0.05 Uiso calc U . R 1 . .
C C35 0.5957(3) 0.4497(3) 0.0921(3) 0.0287(7) Uani d . . . 1 . .
H H35 0.543686 0.482521 0.105449 0.034 Uiso calc U . R 1 . .
C C36 0.4518(3) 0.4253(3) 0.2453(2) 0.0198(5) Uani d . . . 1 . .
C C37 0.3496(3) 0.3558(3) 0.1625(3) 0.0240(6) Uani d . . . 1 . .
H H37 0.33943 0.283794 0.11233 0.029 Uiso calc U . R 1 . .
C C38 0.2633(3) 0.3922(3) 0.1540(3) 0.0276(7) Uani d . . . 1 . .
H H38 0.194112 0.34502 0.097935 0.033 Uiso calc U . R 1 . .
C C39 0.2777(3) 0.4973(3) 0.2273(3) 0.0280(7) Uani d . . . 1 . .
H H39 0.219043 0.522684 0.220605 0.034 Uiso calc U . R 1 . .
C C40 0.3772(3) 0.5646(3) 0.3097(3) 0.0289(7) Uani d . . . 1 . .
H H40 0.386251 0.635724 0.360388 0.035 Uiso calc U . R 1 . .
C C41 0.4646(3) 0.5295(3) 0.3193(3) 0.0244(6) Uani d . . . 1 . .
H H41 0.532923 0.576625 0.376359 0.029 Uiso calc U . R 1 . .
F F1 1.0326(5) 0.5165(6) 0.0909(5) 0.0543(14) Uani d . P D 0.5 . .
F F2 1.0849(4) 0.7042(4) 0.0919(4) 0.0408(12) Uani d . P D 0.5 . .
F F3 0.9280(5) 0.6139(6) 0.1258(5) 0.0561(15) Uani d . P D 0.5 . .
F F4 0.9463(5) 0.5514(8) -0.0387(5) 0.071(2) Uani d . P D 0.5 . .
B B1 1.0009(7) 0.5966(8) 0.0672(6) 0.041(2) Uani d . P D 0.5 . .
F F5 0.1318(6) 0.0417(8) -0.0530(5) 0.075(2) Uani d . P D 0.5 . .
F F6 0.0178(6) 0.1366(7) -0.0281(6) 0.0707(19) Uani d . P D 0.5 . .
F F7 -0.0551(4) -0.0533(4) -0.0831(4) 0.1020(15) Uani d . . D 1 . .
B B2 0.0379(7) 0.0435(8) -0.0212(6) 0.040(2) Uani d . P D 0.5 . .
Cl Cl1S 0.9873(3) -0.0267(3) 0.3791(4) 0.1194(13) Uani d U P D 0.7 A -1
Cl Cl2S 0.8753(4) -0.2437(3) 0.2029(4) 0.1229(14) Uani d U P D 0.7 A -1
C C1S 0.9113(13) -0.1001(9) 0.2366(10) 0.135(6) Uani d U P D 0.7 A -1
H H1SA 0.841837 -0.087554 0.220805 0.162 Uiso calc U P R 0.7 A -1
H H1SB 0.962159 -0.067761 0.197981 0.162 Uiso calc U P R 0.7 A -1
Cl Cl1T 0.8108(17) -0.1666(19) 0.1115(17) 0.124(6) Uani d U P D 0.13 B -2
Cl Cl2T 0.9648(16) -0.1737(15) 0.2659(14) 0.124(6) Uani d U P D 0.13 B -2
C C1T 0.958(2) -0.122(5) 0.169(4) 0.124(6) Uani d U P D 0.13 B -2
H H1TA 0.991567 -0.154918 0.117457 0.149 Uiso calc U P R 0.13 B -2
H H1TB 1.000723 -0.0348 0.198685 0.149 Uiso calc U P R 0.13 B -2
Cl Cl1U 0.9435(10) -0.0800(14) 0.2907(10) 0.091(3) Uani d U P D 0.17 C -3
Cl Cl2U 0.7766(10) -0.1673(17) 0.1012(11) 0.091(3) Uani d U P D 0.17 C -3
C C1U 0.918(2) -0.131(5) 0.1544(15) 0.091(3) Uani d U P D 0.17 C -3
H H1UA 0.968106 -0.069275 0.135437 0.109 Uiso calc U P R 0.17 C -3
H H1UB 0.932854 -0.201137 0.129276 0.109 Uiso calc U P R 0.17 C -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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 N1 . 1.708(3) ?
Re1 S3 . 2.2988(8) ?
Re1 S2 . 2.2997(7) ?
Re1 S1 . 2.3712(8) ?
Re1 P1 . 2.4320(7) ?
S1 C3 . 1.814(4) ?
S1 C1 . 1.826(4) ?
S2 C4 . 1.835(3) ?
S3 C2 . 1.831(4) ?
P1 C30 . 1.810(3) ?
P1 C36 . 1.816(3) ?
P1 C24 . 1.820(3) ?
N1 C5 . 1.473(4) ?
C1 C2 . 1.494(6) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.511(6) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C12 . 1.531(4) ?
C5 C18 . 1.538(4) ?
C5 C6 . 1.543(4) ?
C6 C7 . 1.384(5) ?
C6 C11 . 1.398(4) ?
C7 C8 . 1.387(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.392(6) ?
C8 H8 . 0.95 ?
C9 C10 . 1.373(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.394(5) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 C17 . 1.383(5) ?
C12 C13 . 1.398(4) ?
C13 C14 . 1.392(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.391(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.381(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.409(5) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 C23 . 1.387(5) ?
C18 C19 . 1.403(5) ?
C19 C20 . 1.387(5) ?
C19 H19 . 0.95 ?
C20 C21 . 1.384(8) ?
C20 H20 . 0.95 ?
C21 C22 . 1.371(8) ?
C21 H21 . 0.95 ?
C22 C23 . 1.417(6) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?
C24 C25 . 1.393(5) ?
C24 C29 . 1.396(4) ?
C25 C26 . 1.387(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.386(6) ?
C26 H26 . 0.95 ?
C27 C28 . 1.369(7) ?
C27 H27 . 0.95 ?
C28 C29 . 1.389(6) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C30 C31 . 1.392(5) ?
C30 C35 . 1.401(4) ?
C31 C32 . 1.387(5) ?
C31 H31 . 0.95 ?
C32 C33 . 1.398(6) ?
C32 H32 . 0.95 ?
C33 C34 . 1.378(6) ?
C33 H33 . 0.95 ?
C34 C35 . 1.387(5) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C36 C41 . 1.392(4) ?
C36 C37 . 1.404(5) ?
C37 C38 . 1.388(5) ?
C37 H37 . 0.95 ?
C38 C39 . 1.388(5) ?
C38 H38 . 0.95 ?
C39 C40 . 1.379(6) ?
C39 H39 . 0.95 ?
C40 C41 . 1.390(5) ?
C40 H40 . 0.95 ?
C41 H41 . 0.95 ?
F1 B1 . 1.382(9) ?
F2 B1 . 1.343(9) ?
F3 B1 . 1.400(9) ?
F4 B1 . 1.388(9) ?
F5 B2 . 1.386(9) ?
F6 B2 . 1.383(9) ?
F7 B2 . 1.320(9) ?
F7 B2 2 1.418(9) ?
Cl1S C1S . 1.865(11) ?
Cl2S C1S . 1.675(10) ?
C1S H1SA . 0.99 ?
C1S H1SB . 0.99 ?
Cl1T C1T . 1.768(14) ?
Cl2T C1T . 1.713(14) ?
C1T H1TA . 0.99 ?
C1T H1TB . 0.99 ?
Cl1U C1U . 1.772(14) ?
Cl2U C1U . 1.712(14) ?
C1U H1UA . 0.99 ?
C1U H1UB . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Re1 S3 . . 113.53(9) ?
N1 Re1 S2 . . 113.46(9) ?
S3 Re1 S2 . . 133.01(3) ?
N1 Re1 S1 . . 103.80(8) ?
S3 Re1 S1 . . 84.14(3) ?
S2 Re1 S1 . . 84.40(3) ?
N1 Re1 P1 . . 103.34(8) ?
S3 Re1 P1 . . 83.38(3) ?
S2 Re1 P1 . . 86.61(3) ?
S1 Re1 P1 . . 152.79(3) ?
C3 S1 C1 . . 102.56(19) ?
C3 S1 Re1 . . 106.91(12) ?
C1 S1 Re1 . . 105.89(14) ?
C4 S2 Re1 . . 105.97(12) ?
C2 S3 Re1 . . 107.00(13) ?
C30 P1 C36 . . 105.85(14) ?
C30 P1 C24 . . 103.13(16) ?
C36 P1 C24 . . 105.05(14) ?
C30 P1 Re1 . . 115.13(10) ?
C36 P1 Re1 . . 109.30(10) ?
C24 P1 Re1 . . 117.34(10) ?
C5 N1 Re1 . . 173.0(2) ?
C2 C1 S1 . . 107.5(3) ?
C2 C1 H1A . . 110.2 ?
S1 C1 H1A . . 110.2 ?
C2 C1 H1B . . 110.2 ?
S1 C1 H1B . . 110.2 ?
H1A C1 H1B . . 108.5 ?
C1 C2 S3 . . 110.8(3) ?
C1 C2 H2A . . 109.5 ?
S3 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
S3 C2 H2B . . 109.5 ?
H2A C2 H2B . . 108.1 ?
C4 C3 S1 . . 108.0(2) ?
C4 C3 H3A . . 110.1 ?
S1 C3 H3A . . 110.1 ?
C4 C3 H3B . . 110.1 ?
S1 C3 H3B . . 110.1 ?
H3A C3 H3B . . 108.4 ?
C3 C4 S2 . . 110.3(2) ?
C3 C4 H4A . . 109.6 ?
S2 C4 H4A . . 109.6 ?
C3 C4 H4B . . 109.6 ?
S2 C4 H4B . . 109.6 ?
H4A C4 H4B . . 108.1 ?
N1 C5 C12 . . 107.6(2) ?
N1 C5 C18 . . 105.2(2) ?
C12 C5 C18 . . 114.0(3) ?
N1 C5 C6 . . 106.5(3) ?
C12 C5 C6 . . 109.6(2) ?
C18 C5 C6 . . 113.4(2) ?
C7 C6 C11 . . 118.9(3) ?
C7 C6 C5 . . 121.0(3) ?
C11 C6 C5 . . 120.1(3) ?
C6 C7 C8 . . 121.0(3) ?
C6 C7 H7 . . 119.5 ?
C8 C7 H7 . . 119.5 ?
C7 C8 C9 . . 119.7(4) ?
C7 C8 H8 . . 120.2 ?
C9 C8 H8 . . 120.2 ?
C10 C9 C8 . . 119.8(4) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 C11 . . 120.6(3) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C10 C11 C6 . . 119.9(3) ?
C10 C11 H11 . . 120.1 ?
C6 C11 H11 . . 120.1 ?
C17 C12 C13 . . 119.3(3) ?
C17 C12 C5 . . 122.3(3) ?
C13 C12 C5 . . 118.2(3) ?
C14 C13 C12 . . 120.6(3) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C15 C14 C13 . . 119.8(3) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C16 C15 C14 . . 120.2(3) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C15 C16 C17 . . 119.8(4) ?
C15 C16 H16 . . 120.1 ?
C17 C16 H16 . . 120.1 ?
C12 C17 C16 . . 120.3(3) ?
C12 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C23 C18 C19 . . 118.9(3) ?
C23 C18 C5 . . 122.2(3) ?
C19 C18 C5 . . 118.7(3) ?
C20 C19 C18 . . 120.7(4) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C21 C20 C19 . . 120.2(5) ?
C21 C20 H20 . . 119.9 ?
C19 C20 H20 . . 119.9 ?
C22 C21 C20 . . 120.0(4) ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C21 C22 C23 . . 120.5(4) ?
C21 C22 H22 . . 119.7 ?
C23 C22 H22 . . 119.7 ?
C18 C23 C22 . . 119.7(4) ?
C18 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
C25 C24 C29 . . 119.2(3) ?
C25 C24 P1 . . 120.9(2) ?
C29 C24 P1 . . 119.7(3) ?
C26 C25 C24 . . 119.9(3) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C27 C26 C25 . . 120.5(4) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C28 C27 C26 . . 119.6(4) ?
C28 C27 H27 . . 120.2 ?
C26 C27 H27 . . 120.2 ?
C27 C28 C29 . . 120.9(3) ?
C27 C28 H28 . . 119.6 ?
C29 C28 H28 . . 119.6 ?
C28 C29 C24 . . 119.8(4) ?
C28 C29 H29 . . 120.1 ?
C24 C29 H29 . . 120.1 ?
C31 C30 C35 . . 119.9(3) ?
C31 C30 P1 . . 118.2(2) ?
C35 C30 P1 . . 121.4(2) ?
C32 C31 C30 . . 119.9(3) ?
C32 C31 H31 . . 120.1 ?
C30 C31 H31 . . 120.1 ?
C31 C32 C33 . . 119.8(4) ?
C31 C32 H32 . . 120.1 ?
C33 C32 H32 . . 120.1 ?
C34 C33 C32 . . 120.3(4) ?
C34 C33 H33 . . 119.8 ?
C32 C33 H33 . . 119.8 ?
C33 C34 C35 . . 120.2(3) ?
C33 C34 H34 . . 119.9 ?
C35 C34 H34 . . 119.9 ?
C34 C35 C30 . . 119.8(3) ?
C34 C35 H35 . . 120.1 ?
C30 C35 H35 . . 120.1 ?
C41 C36 C37 . . 119.3(3) ?
C41 C36 P1 . . 120.8(3) ?
C37 C36 P1 . . 119.9(2) ?
C38 C37 C36 . . 120.0(3) ?
C38 C37 H37 . . 120.0 ?
C36 C37 H37 . . 120.0 ?
C37 C38 C39 . . 120.2(3) ?
C37 C38 H38 . . 119.9 ?
C39 C38 H38 . . 119.9 ?
C40 C39 C38 . . 119.8(3) ?
C40 C39 H39 . . 120.1 ?
C38 C39 H39 . . 120.1 ?
C39 C40 C41 . . 120.7(3) ?
C39 C40 H40 . . 119.7 ?
C41 C40 H40 . . 119.7 ?
C40 C41 C36 . . 119.9(3) ?
C40 C41 H41 . . 120.0 ?
C36 C41 H41 . . 120.0 ?
F1 F4 B1 2_765 . 117.0(8) ?
F2 B1 F1 . . 117.1(7) ?
F2 B1 F4 . . 106.9(7) ?
F1 B1 F4 . . 109.4(7) ?
F2 B1 F3 . . 105.7(7) ?
F1 B1 F3 . . 106.0(7) ?
F4 B1 F3 . . 111.9(7) ?
B2 F7 B2 . 2 69.8(7) ?
F7 B2 F6 . . 106.5(7) ?
F7 B2 F5 . . 109.5(7) ?
F6 B2 F5 . . 111.6(8) ?
F7 B2 F7 . 2 110.2(7) ?
F6 B2 F7 . 2 108.4(7) ?
F5 B2 F7 . 2 110.6(6) ?
Cl2S C1S Cl1S . . 106.7(6) ?
Cl2S C1S H1SA . . 110.4 ?
Cl1S C1S H1SA . . 110.4 ?
Cl2S C1S H1SB . . 110.4 ?
Cl1S C1S H1SB . . 110.4 ?
H1SA C1S H1SB . . 108.6 ?
Cl2T C1T Cl1T . . 106.1(13) ?
Cl2T C1T H1TA . . 110.5 ?
Cl1T C1T H1TA . . 110.5 ?
Cl2T C1T H1TB . . 110.5 ?
Cl1T C1T H1TB . . 110.5 ?
H1TA C1T H1TB . . 108.7 ?
Cl2U C1U Cl1U . . 106.0(11) ?
Cl2U C1U H1UA . . 110.5 ?
Cl1U C1U H1UA . . 110.5 ?
Cl2U C1U H1UB . . 110.5 ?
Cl1U C1U H1UB . . 110.5 ?
H1UA C1U H1UB . . 108.7 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 S1 C1 C2 . . . . 155.8(3) ?
Re1 S1 C1 C2 . . . . 43.9(3) ?
S1 C1 C2 S3 . . . . -55.1(3) ?
Re1 S3 C2 C1 . . . . 40.7(3) ?
C1 S1 C3 C4 . . . . -150.4(3) ?
Re1 S1 C3 C4 . . . . -39.2(3) ?
S1 C3 C4 S2 . . . . 54.7(3) ?
Re1 S2 C4 C3 . . . . -44.9(3) ?
N1 C5 C6 C7 . . . . 37.9(4) ?
C12 C5 C6 C7 . . . . 154.1(3) ?
C18 C5 C6 C7 . . . . -77.3(4) ?
N1 C5 C6 C11 . . . . -142.5(3) ?
C12 C5 C6 C11 . . . . -26.4(4) ?
C18 C5 C6 C11 . . . . 102.2(3) ?
C11 C6 C7 C8 . . . . 1.7(6) ?
C5 C6 C7 C8 . . . . -178.8(4) ?
C6 C7 C8 C9 . . . . 0.3(8) ?
C7 C8 C9 C10 . . . . -1.8(9) ?
C8 C9 C10 C11 . . . . 1.2(8) ?
C9 C10 C11 C6 . . . . 0.8(7) ?
C7 C6 C11 C10 . . . . -2.2(6) ?
C5 C6 C11 C10 . . . . 178.3(3) ?
N1 C5 C12 C17 . . . . -137.2(3) ?
C18 C5 C12 C17 . . . . -20.9(4) ?
C6 C5 C12 C17 . . . . 107.3(3) ?
N1 C5 C12 C13 . . . . 48.8(3) ?
C18 C5 C12 C13 . . . . 165.1(3) ?
C6 C5 C12 C13 . . . . -66.7(3) ?
C17 C12 C13 C14 . . . . 0.3(4) ?
C5 C12 C13 C14 . . . . 174.5(3) ?
C12 C13 C14 C15 . . . . 1.0(5) ?
C13 C14 C15 C16 . . . . -1.3(5) ?
C14 C15 C16 C17 . . . . 0.4(6) ?
C13 C12 C17 C16 . . . . -1.2(5) ?
C5 C12 C17 C16 . . . . -175.1(3) ?
C15 C16 C17 C12 . . . . 0.8(5) ?
N1 C5 C18 C23 . . . . -110.9(3) ?
C12 C5 C18 C23 . . . . 131.4(3) ?
C6 C5 C18 C23 . . . . 5.1(4) ?
N1 C5 C18 C19 . . . . 64.3(4) ?
C12 C5 C18 C19 . . . . -53.4(4) ?
C6 C5 C18 C19 . . . . -179.7(3) ?
C23 C18 C19 C20 . . . . 1.3(6) ?
C5 C18 C19 C20 . . . . -174.1(3) ?
C18 C19 C20 C21 . . . . 0.6(7) ?
C19 C20 C21 C22 . . . . -2.1(7) ?
C20 C21 C22 C23 . . . . 1.8(6) ?
C19 C18 C23 C22 . . . . -1.6(5) ?
C5 C18 C23 C22 . . . . 173.6(3) ?
C21 C22 C23 C18 . . . . 0.0(6) ?
C30 P1 C24 C25 . . . . -162.5(3) ?
C36 P1 C24 C25 . . . . 86.8(3) ?
Re1 P1 C24 C25 . . . . -34.8(3) ?
C30 P1 C24 C29 . . . . 21.4(3) ?
C36 P1 C24 C29 . . . . -89.3(3) ?
Re1 P1 C24 C29 . . . . 149.1(2) ?
C29 C24 C25 C26 . . . . -0.5(5) ?
P1 C24 C25 C26 . . . . -176.6(3) ?
C24 C25 C26 C27 . . . . 0.5(6) ?
C25 C26 C27 C28 . . . . 0.4(6) ?
C26 C27 C28 C29 . . . . -1.4(7) ?
C27 C28 C29 C24 . . . . 1.3(6) ?
C25 C24 C29 C28 . . . . -0.4(5) ?
P1 C24 C29 C28 . . . . 175.8(3) ?
C36 P1 C30 C31 . . . . -171.7(3) ?
C24 P1 C30 C31 . . . . 78.2(3) ?
Re1 P1 C30 C31 . . . . -50.8(4) ?
C36 P1 C30 C35 . . . . 16.1(4) ?
C24 P1 C30 C35 . . . . -93.9(3) ?
Re1 P1 C30 C35 . . . . 137.0(3) ?
C35 C30 C31 C32 . . . . 0.1(7) ?
P1 C30 C31 C32 . . . . -172.2(4) ?
C30 C31 C32 C33 . . . . -0.6(8) ?
C31 C32 C33 C34 . . . . 0.3(9) ?
C32 C33 C34 C35 . . . . 0.6(9) ?
C33 C34 C35 C30 . . . . -1.2(7) ?
C31 C30 C35 C34 . . . . 0.8(6) ?
P1 C30 C35 C34 . . . . 172.9(3) ?
C30 P1 C36 C41 . . . . -113.3(3) ?
C24 P1 C36 C41 . . . . -4.6(3) ?
Re1 P1 C36 C41 . . . . 122.1(2) ?
C30 P1 C36 C37 . . . . 68.0(3) ?
C24 P1 C36 C37 . . . . 176.7(2) ?
Re1 P1 C36 C37 . . . . -56.6(3) ?
C41 C36 C37 C38 . . . . 1.1(5) ?
P1 C36 C37 C38 . . . . 179.9(2) ?
C36 C37 C38 C39 . . . . 0.0(5) ?
C37 C38 C39 C40 . . . . -1.1(5) ?
C38 C39 C40 C41 . . . . 1.2(5) ?
C39 C40 C41 C36 . . . . -0.1(5) ?
C37 C36 C41 C40 . . . . -1.1(5) ?
P1 C36 C41 C40 . . . . -179.8(2) ?
F1 F4 B1 F2 2_765 . . . 102.9(9) ?
F1 F4 B1 F1 2_765 . . . -24.7(11) ?
F1 F4 B1 F3 2_765 . . . -141.8(8) ?
B2 F7 B2 F6 2 . . . -117.3(9) ?
B2 F7 B2 F5 2 . . . 121.9(9) ?
B2 F7 B2 F7 2 . . 2 0.0000(10) ?

