# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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 
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data_rg31072017_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1969733'
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;
_audit_creation_date             2019-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        dtc
_chemical_formula_moiety         'C45 H62 N4 P2 Re2 S8'
_chemical_formula_sum            'C45 H62 N4 P2 Re2 S8'
_chemical_formula_weight         1349.80
_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'
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      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                   10.972(3)
_cell_length_b                   11.579(3)
_cell_length_c                   22.431(6)
_cell_angle_alpha                85.129(7)
_cell_angle_beta                 78.968(7)
_cell_angle_gamma                68.600(6)
_cell_volume                     2603.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.7
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.480
_exptl_absorpt_coefficient_mu    5.063
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1530
_diffrn_reflns_av_unetI/netI     0.2123
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28348
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         1.850
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5482
_reflns_number_total             11126
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.339
_refine_diff_density_min         -2.174
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       0.00042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         11126
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      0.901
_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)+(0.0026P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H9A(0.037) H9B(0.037) H29(0.033) H45(0.045) H33(0.033) H7A(0.038)
 H7B(0.038) H36(0.043) H21A(0.03) H21B(0.03) H19A(0.031) H19B(0.031) H23(0.051)
 H31(0.033) H41(0.045) H27(0.051) H37(0.043) H43(0.045) H44(0.045) H17A(0.043)
 H17B(0.043) H26(0.051) H32(0.033) H25(0.051) H24(0.051) H30(0.033) H38(0.043)
 H14A(0.055) H14B(0.055) H18A(0.103) H18B(0.103) H18C(0.103) H8A(0.084)
 H8B(0.084) H8C(0.084) H10A(0.061) H10B(0.061) H10C(0.061) H35(0.043)
 H39(0.043) H20A(0.058) H20B(0.058) H20C(0.058) H12A(0.058) H12B(0.058)
 H13A(0.1) H13B(0.1) H13C(0.1) H42(0.045) H15A(0.091) H15B(0.091) H15C(0.091)
 H2A(0.07) H2B(0.07) H3A(0.106) H3B(0.106) H3C(0.106) H4A(0.084) H4B(0.084)
 H5A(0.104) H5B(0.104) H5C(0.104)
 Fixed X: H9A(1.143327) H9B(1.041421) H29(0.453507) H45(0.736971)
 H33(0.185418) H7A(0.93209) H7B(1.080466) H36(0.010999) H21A(0.420429)
 H21B(0.294403) H19A(-0.105928) H19B(-0.048821) H23(0.620525) H31(0.103708)
 H41(0.432686) H27(0.630043) H37(0.062371) H43(0.79313) H44(0.876111)
 H17A(0.175278) H17B(0.024964) H26(0.844192) H32(0.036818) H25(0.952056)
 H24(0.839577) H30(0.307908) H38(0.279632) H14A(0.543603) H14B(0.4238)
 H18A(0.21802) H18B(0.17859) H18C(0.072693) H8A(1.105414) H8B(0.951829)
 H8C(1.031353) H10A(1.115489) H10B(0.962166) H10C(1.061978) H35(0.170692)
 H39(0.446052) H20A(0.035466) H20B(-0.039834) H20C(-0.120201) H12A(0.716804)
 H12B(0.726669) H13A(0.792463) H13B(0.899782) H13C(0.816263) H42(0.570102)
 H15A(0.358457) H15B(0.385977) H15C(0.4909) H2A(0.322289) H2B(0.34042)
 H3A(0.181731) H3B(0.205735) H3C(0.131115) H4A(0.602865) H4B(0.511947)
 H5A(0.454678) H5B(0.514081) H5C(0.369939)
 Fixed Y: H9A(0.387437) H9B(0.524075) H29(0.946304) H45(0.820288)
 H33(0.807613) H7A(0.253404) H7B(0.244988) H36(1.024417) H21A(0.990597)
 H21B(0.958625) H19A(0.6203) H19B(0.707674) H23(0.647183) H31(1.039751)
 H41(1.12684) H27(0.927306) H37(1.096251) H43(1.145059) H44(0.93435)
 H17A(0.362599) H17B(0.412045) H26(0.891495) H32(0.919372) H25(0.734482)
 H24(0.620485) H30(1.054443) H38(1.078659) H14A(0.291299) H14B(0.404234)
 H18A(0.437451) H18B(0.319169) H18C(0.449669) H8A(0.174316) H8B(0.209291)
 H8C(0.098241) H10A(0.462651) H10B(0.490641) H10C(0.353095) H35(0.935772)
 H39(0.986215) H20A(0.752611) H20B(0.677186) H20C(0.799429) H12A(0.180081)
 H12B(0.24562) H13A(0.32474) H13B(0.238132) H13C(0.374527) H42(1.245233)
 H15A(0.238603) H15B(0.265858) H15C(0.156863) H2A(0.562243) H2B(0.586947)
 H3A(0.759411) H3B(0.791236) H3C(0.69947) H4A(0.673282) H4B(0.634078)
 H5A(0.875005) H5B(0.826556) H5C(0.833875)
 Fixed Z: H9A(0.208887) H9B(0.212159) H29(0.062864) H45(0.303325)
 H33(0.154831) H7A(0.294346) H7B(0.278741) H36(0.40453) H21A(0.204341)
 H21B(0.234135) H19A(0.361542) H19B(0.317232) H23(0.074473) H31(0.010148)
 H41(0.274324) H27(0.171452) H37(0.485619) H43(0.272333) H44(0.293579)
 H17A(0.336503) H17B(0.366814) H26(0.122534) H32(0.090164) H25(0.055155)
 H24(0.026207) H30(-0.001148) H38(0.484568) H14A(0.00564) H14B(0.036205)
 H18A(0.424904) H18B(0.435718) H18C(0.454985) H8A(0.185166) H8B(0.18967)
 H8C(0.228557) H10A(0.110675) H10B(0.127567) H10C(0.124613) H35(0.320616)
 H39(0.403412) H20A(0.399147) H20B(0.442252) H20C(0.410181) H12A(0.066396)
 H12B(0.122777) H13A(0.002379) H13B(0.039509) H13C(0.060335) H42(0.265099)
 H15A(0.053912) H15B(0.116334) H15C(0.076398) H2A(0.496442) H2B(0.561335)
 H3A(0.488941) H3B(0.551249) H3C(0.549309) H4A(0.516469) H4B(0.570567)
 H5A(0.525286) H5B(0.584753) H5C(0.581585)
;
_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
Re2 Re 0.42830(4) 0.61917(4) 0.22965(2) 0.01819(14) Uani 1 1 d . . . . .
Re1 Re 0.55544(4) 0.65060(4) 0.29386(2) 0.01774(14) Uani 1 1 d . . . . .
S4 S 0.7716(3) 0.6243(2) 0.23356(12) 0.0219(7) Uani 1 1 d . . . . .
S8 S 0.1953(3) 0.7113(2) 0.27241(12) 0.0224(7) Uani 1 1 d . . . . .
S3 S 0.7077(3) 0.4367(2) 0.30769(13) 0.0228(7) Uani 1 1 d . . . . .
S1 S 0.3960(3) 0.6355(3) 0.38401(13) 0.0251(7) Uani 1 1 d . . . . .
S7 S 0.3528(3) 0.4570(2) 0.28354(13) 0.0264(8) Uani 1 1 d . . . . .
P2 P 0.4440(3) 0.7940(3) 0.17240(13) 0.0191(7) Uani 1 1 d D . . . .
P1 P 0.4621(3) 0.8710(2) 0.29299(13) 0.0193(7) Uani 1 1 d D . . . .
C28 C 0.3339(11) 0.8683(10) 0.1159(5) 0.0277(12) Uani 1 1 d . U . . .
N4 N 0.0949(9) 0.5482(8) 0.3379(4) 0.024(2) Uani 1 1 d . . . . .
C9 C 1.0551(11) 0.4399(11) 0.2021(5) 0.031(3) Uani 1 1 d . U . . .
H9A H 1.143327 0.387437 0.208887 0.037 Uiso 1 1 calc R . . . .
H9B H 1.041421 0.524075 0.212159 0.037 Uiso 1 1 calc R . . . .
C29 C 0.3696(11) 0.9407(9) 0.0687(5) 0.0277(12) Uani 1 1 d . . . . .
H29 H 0.453507 0.946304 0.062864 0.033 Uiso 1 1 calc R . . . .
C45 C 0.7026(12) 0.9053(11) 0.2957(5) 0.0376(14) Uani 1 1 d . . . . .
H45 H 0.736971 0.820288 0.303325 0.045 Uiso 1 1 calc R . . . .
C16 C 0.1945(9) 0.5699(9) 0.3051(4) 0.017(3) Uani 1 1 d D . . . .
C40 C 0.5699(12) 0.9601(10) 0.2909(6) 0.0376(14) Uani 1 1 d . U . . .
C33 C 0.2097(11) 0.8578(10) 0.1239(5) 0.0277(12) Uani 1 1 d . . . . .
H33 H 0.185418 0.807613 0.154831 0.033 Uiso 1 1 calc R . . . .
C7 C 0.9995(12) 0.2656(9) 0.2622(5) 0.032(3) Uani 1 1 d . . . . .
H7A H 0.932090 0.253404 0.294346 0.038 Uiso 1 1 calc R . . . .
H7B H 1.080466 0.244988 0.278741 0.038 Uiso 1 1 calc R . . . .
C36 C 0.0986(12) 1.0170(10) 0.4038(5) 0.0359(14) Uani 1 1 d D . . . .
H36 H 0.010999 1.024417 0.404530 0.043 Uiso 1 1 calc R . . . .
C21 C 0.3906(11) 0.9253(9) 0.2240(4) 0.025(3) Uani 1 1 d . . . . .
H21A H 0.420429 0.990597 0.204341 0.030 Uiso 1 1 calc R . . . .
H21B H 0.294403 0.958625 0.234135 0.030 Uiso 1 1 calc R . . . .
C19 C -0.0346(10) 0.6531(10) 0.3525(5) 0.025(3) Uani 1 1 d . . . . .
H19A H -0.105928 0.620300 0.361542 0.031 Uiso 1 1 calc R . . . .
H19B H -0.048821 0.707674 0.317232 0.031 Uiso 1 1 calc R . . . .
C23 C 0.6651(10) 0.6955(11) 0.0844(5) 0.0425(17) Uani 1 1 d D . . . .
H23 H 0.620525 0.647183 0.074473 0.051 Uiso 1 1 calc R . . . .
C31 C 0.1611(11) 0.9972(10) 0.0368(5) 0.0277(12) Uani 1 1 d . . . . .
H31 H 0.103708 1.039751 0.010148 0.033 Uiso 1 1 calc R . . . .
C41 C 0.5213(12) 1.0881(10) 0.2786(5) 0.0376(14) Uani 1 1 d . . . . .
H41 H 0.432686 1.126840 0.274324 0.045 Uiso 1 1 calc R . . . .
C27 C 0.6713(11) 0.8646(11) 0.1431(5) 0.0425(17) Uani 1 1 d D . . . .
H27 H 0.630043 0.927306 0.171452 0.051 Uiso 1 1 calc R . . . .
C37 C 0.1284(11) 1.0604(10) 0.4529(5) 0.0359(14) Uani 1 1 d D . . . .
H37 H 0.062371 1.096251 0.485619 0.043 Uiso 1 1 calc R . . . .
C43 C 0.7371(11) 1.0998(9) 0.2773(5) 0.0376(14) Uani 1 1 d D . . A -1
H43 H 0.793130 1.145059 0.272333 0.045 Uiso 1 1 calc R . . A -1
C44 C 0.7875(12) 0.9735(10) 0.2895(5) 0.0376(14) Uani 1 1 d D . . . .
H44 H 0.876111 0.934350 0.293579 0.045 Uiso 1 1 calc R . . A .
C17 C 0.1087(11) 0.4245(10) 0.3637(6) 0.036(3) Uani 1 1 d . . . . .
H17A H 0.175278 0.362599 0.336503 0.043 Uiso 1 1 calc R . . . .
H17B H 0.024964 0.412045 0.366814 0.043 Uiso 1 1 calc R . . . .
C26 C 0.7995(12) 0.8422(11) 0.1139(5) 0.0425(17) Uani 1 1 d D . . . .
H26 H 0.844192 0.891495 0.122534 0.051 Uiso 1 1 calc R . . . .
C32 C 0.1212(11) 0.9238(9) 0.0847(5) 0.0277(12) Uani 1 1 d . . . . .
H32 H 0.036818 0.919372 0.090164 0.033 Uiso 1 1 calc R . . . .
C25 C 0.8636(12) 0.7500(10) 0.0725(5) 0.0425(17) Uani 1 1 d D . . . .
H25 H 0.952056 0.734482 0.055155 0.051 Uiso 1 1 calc R . . . .
C24 C 0.7968(10) 0.6795(11) 0.0563(6) 0.0425(17) Uani 1 1 d D . . . .
H24 H 0.839577 0.620485 0.026207 0.051 Uiso 1 1 calc R . . . .
C30 C 0.2824(11) 1.0051(10) 0.0300(5) 0.0277(12) Uani 1 1 d . . . . .
H30 H 0.307908 1.054443 -0.001148 0.033 Uiso 1 1 calc R . . . .
C38 C 0.2583(10) 1.0492(10) 0.4522(5) 0.0359(14) Uani 1 1 d D . . . .
H38 H 0.279632 1.078659 0.484568 0.043 Uiso 1 1 calc R . . . .
C14 C 0.4914(13) 0.3257(11) 0.0443(6) 0.046(4) Uani 1 1 d . . . . .
H14A H 0.543603 0.291299 0.005640 0.055 Uiso 1 1 calc R . . . .
H14B H 0.423800 0.404234 0.036205 0.055 Uiso 1 1 calc R . . . .
C18 C 0.1481(15) 0.4060(12) 0.4254(6) 0.068(5) Uani 1 1 d . . . . .
H18A H 0.218020 0.437451 0.424904 0.103 Uiso 1 1 calc GR . . . .
H18B H 0.178590 0.319169 0.435718 0.103 Uiso 1 1 calc GR . . . .
H18C H 0.072693 0.449669 0.454985 0.103 Uiso 1 1 calc GR . . . .
C8 C 1.0242(14) 0.1792(10) 0.2119(6) 0.056(4) Uani 1 1 d . . . . .
H8A H 1.105414 0.174316 0.185166 0.084 Uiso 1 1 calc GR . . . .
H8B H 0.951829 0.209291 0.189670 0.084 Uiso 1 1 calc GR . . . .
H8C H 1.031353 0.098241 0.228557 0.084 Uiso 1 1 calc GR . . . .
S5 S 0.6171(3) 0.4586(2) 0.17360(13) 0.0242(7) Uani 1 1 d D . . . .
C6 C 0.8302(10) 0.4749(9) 0.2610(5) 0.024(3) Uani 1 1 d D . . . .
C10 C 1.0480(11) 0.4362(11) 0.1350(5) 0.041(4) Uani 1 1 d . . . . .
H10A H 1.115489 0.462651 0.110675 0.061 Uiso 1 1 calc GR . . . .
H10B H 0.962166 0.490641 0.127567 0.061 Uiso 1 1 calc GR . . . .
H10C H 1.061978 0.353095 0.124613 0.061 Uiso 1 1 calc GR . . . .
N2 N 0.9554(9) 0.3982(8) 0.2430(4) 0.026(2) Uani 1 1 d . . . . .
C35 C 0.1936(11) 0.9627(10) 0.3533(5) 0.0359(14) Uani 1 1 d D . . . .
H35 H 0.170692 0.935772 0.320616 0.043 Uiso 1 1 calc R . . . .
C39 C 0.3587(11) 0.9940(10) 0.4033(5) 0.0359(14) Uani 1 1 d D . . . .
H39 H 0.446052 0.986215 0.403412 0.043 Uiso 1 1 calc R . . . .
C20 C -0.0403(12) 0.7273(10) 0.4059(5) 0.039(4) Uani 1 1 d . . . . .
H20A H 0.035466 0.752611 0.399147 0.058 Uiso 1 1 calc GR . . . .
H20B H -0.039834 0.677186 0.442252 0.058 Uiso 1 1 calc GR . . . .
H20C H -0.120201 0.799429 0.410181 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.7100(12) 0.2588(11) 0.0814(6) 0.049(4) Uani 1 1 d . . . . .
H12A H 0.716804 0.180081 0.066396 0.058 Uiso 1 1 calc R . . . .
H12B H 0.726669 0.245620 0.122777 0.058 Uiso 1 1 calc R . . . .
C13 C 0.8142(13) 0.3031(12) 0.0423(7) 0.067(5) Uani 1 1 d . . . . .
H13A H 0.792463 0.324740 0.002379 0.100 Uiso 1 1 calc GR . . . .
H13B H 0.899782 0.238132 0.039509 0.100 Uiso 1 1 calc GR . . . .
H13C H 0.816263 0.374527 0.060335 0.100 Uiso 1 1 calc GR . . . .
S6 S 0.3695(3) 0.5496(3) 0.12846(14) 0.0301(8) Uani 1 1 d D . . . .
C42 C 0.6040(11) 1.1601(10) 0.2723(5) 0.0376(14) Uani 1 1 d D . . . .
H42 H 0.570102 1.245233 0.265099 0.045 Uiso 1 1 calc R . . A .
C15 C 0.4258(14) 0.2390(12) 0.0755(6) 0.061(5) Uani 1 1 d . . . . .
H15A H 0.358457 0.238603 0.053912 0.091 Uiso 1 1 calc GR . . . .
H15B H 0.385977 0.265858 0.116334 0.091 Uiso 1 1 calc GR . . . .
H15C H 0.490900 0.156863 0.076398 0.091 Uiso 1 1 calc GR . . . .
C1 C 0.4792(11) 0.6703(10) 0.4327(5) 0.027(3) Uani 1 1 d D . . . .
S2 S 0.6148(3) 0.7045(3) 0.40041(13) 0.0238(7) Uani 1 1 d . . . . .
C11 C 0.5258(8) 0.4465(9) 0.1241(4) 0.023(3) Uani 1 1 d D . . . .
N3 N 0.5776(9) 0.3474(8) 0.0808(4) 0.036(3) Uani 1 1 d D . . . .
C22 C 0.6040(12) 0.7904(10) 0.1293(5) 0.033(3) Uani 1 1 d D . . . .
C2 C 0.3257(15) 0.6245(13) 0.5218(6) 0.058(5) Uani 1 1 d . . . . .
H2A H 0.322289 0.562243 0.496442 0.070 Uiso 1 1 calc R . . . .
H2B H 0.340420 0.586947 0.561335 0.070 Uiso 1 1 calc R . . . .
C3 C 0.2006(14) 0.7272(12) 0.5284(7) 0.071(5) Uani 1 1 d . . . . .
H3A H 0.181731 0.759411 0.488941 0.106 Uiso 1 1 calc GR . . . .
H3B H 0.205735 0.791236 0.551249 0.106 Uiso 1 1 calc GR . . . .
H3C H 0.131115 0.699470 0.549309 0.106 Uiso 1 1 calc GR . . . .
N1 N 0.4395(10) 0.6661(9) 0.4936(4) 0.036(3) Uani 1 1 d . . . . .
C4 C 0.5114(15) 0.6909(13) 0.5362(7) 0.070(4) Uani 1 1 d . . . . .
H4A H 0.602865 0.673282 0.516469 0.084 Uiso 1 1 calc R . . . .
H4B H 0.511947 0.634078 0.570567 0.084 Uiso 1 1 calc R . . . .
C5 C 0.4579(14) 0.8174(12) 0.5589(6) 0.070(4) Uani 1 1 d . . . . .
H5A H 0.454678 0.875005 0.525286 0.104 Uiso 1 1 calc GR . . . .
H5B H 0.514081 0.826556 0.584753 0.104 Uiso 1 1 calc GR . . . .
H5C H 0.369939 0.833875 0.581585 0.104 Uiso 1 1 calc GR . . . .
C34 C 0.3258(12) 0.9507(10) 0.3542(5) 0.0359(14) Uani 1 1 d 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
Re2 Re1 2.3196(8) . ?
Re2 S8 2.416(3) . ?
Re2 S7 2.457(3) . ?
Re2 P2 2.346(3) . ?
Re2 S5 2.433(3) . ?
Re2 S6 2.733(3) . ?
Re1 S4 2.422(3) . ?
Re1 S3 2.464(3) . ?
Re1 S1 2.448(3) . ?
Re1 P1 2.378(3) . ?
Re1 S2 2.769(3) . ?
S4 C6 1.716(10) . ?
S8 C16 1.739(10) . ?
S3 C6 1.707(11) . ?
S1 C1 1.707(11) . ?
S7 C16 1.758(9) . ?
P2 C28 1.857(11) . ?
P2 C21 1.839(10) . ?
P2 C22 1.823(12) . ?
P1 C40 1.823(13) . ?
P1 C21 1.830(10) . ?
P1 C34 1.843(11) . ?
C28 C29 1.382(14) . ?
C28 C33 1.388(15) . ?
N4 C16 1.288(12) . ?
N4 C19 1.494(12) . ?
N4 C17 1.465(12) . ?
C9 C10 1.526(14) . ?
C9 N2 1.483(14) . ?
C29 C30 1.383(13) . ?
C45 C40 1.381(15) . ?
C45 C44 1.407(16) . ?
C40 C41 1.403(14) . ?
C33 C32 1.404(13) . ?
C7 C8 1.491(14) . ?
C7 N2 1.484(12) . ?
C36 C37 1.387(13) . ?
C36 C35 1.399(11) . ?
C19 C20 1.511(14) . ?
C23 C24 1.413(11) . ?
C23 C22 1.436(15) . ?
C31 C32 1.415(14) . ?
C31 C30 1.346(14) . ?
C41 C42 1.422(16) . ?
C27 C26 1.373(15) . ?
C27 C22 1.406(12) . ?
C37 C38 1.380(12) . ?
C43 C44 1.386(12) . ?
C43 C42 1.391(12) . ?
C17 C18 1.502(15) . ?
C26 C25 1.367(11) . ?
C25 C24 1.387(12) . ?
C38 C39 1.402(12) . ?
C14 C15 1.494(17) . ?
C14 N3 1.459(14) . ?
S5 C11 1.676(8) . ?
C6 N2 1.341(11) . ?
C35 C34 1.410(15) . ?
C39 C34 1.404(12) . ?
C12 C13 1.519(17) . ?
C12 N3 1.442(13) . ?
S6 C11 1.684(8) . ?
C1 S2 1.692(12) . ?
C1 N1 1.354(13) . ?
C11 N3 1.445(9) . ?
C2 C3 1.443(15) . ?
C2 N1 1.509(16) . ?
N1 C4 1.455(14) . ?
C4 C5 1.461(15) . ?

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
Re1 Re2 S8 109.61(7) . . ?
Re1 Re2 S7 102.78(7) . . ?
Re1 Re2 P2 89.03(8) . . ?
Re1 Re2 S5 93.05(8) . . ?
Re1 Re2 S6 158.80(7) . . ?
S8 Re2 S7 71.19(9) . . ?
S8 Re2 S5 152.51(11) . . ?
S8 Re2 S6 91.46(10) . . ?
S7 Re2 S6 85.92(10) . . ?
P2 Re2 S8 96.32(10) . . ?
P2 Re2 S7 165.02(10) . . ?
P2 Re2 S5 99.52(10) . . ?
P2 Re2 S6 86.17(10) . . ?
S5 Re2 S7 89.16(10) . . ?
S5 Re2 S6 67.49(9) . . ?
Re2 Re1 S4 106.81(7) . . ?
Re2 Re1 S3 100.97(7) . . ?
Re2 Re1 S1 91.87(8) . . ?
Re2 Re1 P1 96.87(7) . . ?
Re2 Re1 S2 157.81(7) . . ?
S4 Re1 S3 70.90(9) . . ?
S4 Re1 S1 156.88(9) . . ?
S4 Re1 S2 95.37(9) . . ?
S3 Re1 S2 86.70(9) . . ?
S1 Re1 S3 92.62(10) . . ?
S1 Re1 S2 66.81(10) . . ?
P1 Re1 S4 98.91(10) . . ?
P1 Re1 S3 161.39(10) . . ?
P1 Re1 S1 92.06(10) . . ?
P1 Re1 S2 78.63(9) . . ?
C6 S4 Re1 89.2(4) . . ?
C16 S8 Re2 91.0(3) . . ?
C6 S3 Re1 88.0(3) . . ?
C1 S1 Re1 93.6(4) . . ?
C16 S7 Re2 89.2(4) . . ?
C28 P2 Re2 121.4(4) . . ?
C21 P2 Re2 108.5(4) . . ?
C21 P2 C28 98.6(5) . . ?
C22 P2 Re2 119.9(4) . . ?
C22 P2 C28 100.7(5) . . ?
C22 P2 C21 104.8(5) . . ?
C40 P1 Re1 119.5(4) . . ?
C40 P1 C21 102.3(5) . . ?
C40 P1 C34 100.4(6) . . ?
C21 P1 Re1 109.4(3) . . ?
C21 P1 C34 103.6(5) . . ?
C34 P1 Re1 119.4(4) . . ?
C29 C28 P2 121.1(9) . . ?
C29 C28 C33 119.5(10) . . ?
C33 C28 P2 119.2(9) . . ?
C16 N4 C19 119.1(9) . . ?
C16 N4 C17 121.2(9) . . ?
C17 N4 C19 119.7(9) . . ?
N2 C9 C10 113.1(10) . . ?
C28 C29 C30 121.0(11) . . ?
C40 C45 C44 122.3(11) . . ?
S8 C16 S7 108.5(6) . . ?
N4 C16 S8 126.8(7) . . ?
N4 C16 S7 124.7(8) . . ?
C45 C40 P1 122.6(9) . . ?
C45 C40 C41 117.6(12) . . ?
C41 C40 P1 119.6(9) . . ?
C28 C33 C32 119.3(11) . . ?
N2 C7 C8 113.5(10) . . ?
C37 C36 C35 123.2(12) . . ?
P1 C21 P2 108.8(5) . . ?
N4 C19 C20 112.7(9) . . ?
C24 C23 C22 116.3(12) . . ?
C30 C31 C32 119.8(11) . . ?
C40 C41 C42 121.7(12) . . ?
C26 C27 C22 118.4(12) . . ?
C38 C37 C36 118.6(11) . . ?
C44 C43 C42 121.2(12) . . ?
C43 C44 C45 119.0(11) . . ?
N4 C17 C18 112.6(10) . . ?
C25 C26 C27 122.3(13) . . ?
C33 C32 C31 119.6(11) . . ?
C26 C25 C24 120.0(13) . . ?
C25 C24 C23 121.4(13) . . ?
C31 C30 C29 120.7(11) . . ?
C37 C38 C39 121.0(11) . . ?
N3 C14 C15 111.9(11) . . ?
C11 S5 Re2 92.1(3) . . ?
S3 C6 S4 111.7(6) . . ?
N2 C6 S4 122.1(9) . . ?
N2 C6 S3 126.0(8) . . ?
C9 N2 C7 116.8(8) . . ?
C6 N2 C9 122.2(9) . . ?
C6 N2 C7 121.0(10) . . ?
C36 C35 C34 116.9(11) . . ?
C38 C39 C34 119.3(11) . . ?
N3 C12 C13 111.5(11) . . ?
C11 S6 Re2 82.0(3) . . ?
C43 C42 C41 118.2(11) . . ?
S2 C1 S1 116.1(6) . . ?
N1 C1 S1 120.8(9) . . ?
N1 C1 S2 123.0(9) . . ?
C1 S2 Re1 83.3(4) . . ?
S5 C11 S6 118.0(5) . . ?
N3 C11 S5 121.0(6) . . ?
N3 C11 S6 121.0(6) . . ?
C12 N3 C14 120.4(9) . . ?
C12 N3 C11 118.1(9) . . ?
C11 N3 C14 120.7(8) . . ?
C23 C22 P2 115.2(9) . . ?
C27 C22 P2 123.0(9) . . ?
C27 C22 C23 121.4(12) . . ?
C3 C2 N1 111.3(12) . . ?
C1 N1 C2 122.3(10) . . ?
C1 N1 C4 122.0(11) . . ?
C4 N1 C2 115.5(11) . . ?
N1 C4 C5 115.3(11) . . ?
C35 C34 P1 121.1(8) . . ?
C39 C34 P1 117.8(9) . . ?
C39 C34 C35 121.0(11) . . ?

_olex2_submission_original_sample_id suman
_olex2_submission_special_instructions 'No special instructions were received'
