#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:55:29 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706585.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706585
loop_
_publ_author_name
'Schlachter, Adrien'
'Juvenal, Frank'
'Kinghat Tangou, Rodolphe'
'Khatyr, Abderrahim'
'Guyon, Fabrice'
'Karsenti, Paul-Ludovic'
'Strohmann, Carsten'
'Kubicki, Marek M.'
'Rousselin, Yoann'
'Harvey, Pierre D.'
'Knorr, Michael'
_publ_section_title
;
 2-Azabutadiene complexes of rhenium(I): S,N-chelated
 species with photophysical properties heavily governed by the ligand
 hidden traits.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2945
_journal_page_last               2963
_journal_paper_doi               10.1039/d0dt04183a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C26 H29 Cl N O3 Re S2'
_chemical_formula_sum            'C26 H29 Cl N O3 Re S2'
_chemical_formula_weight         689.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                91.6840(10)
_cell_angle_beta                 98.8550(10)
_cell_angle_gamma                90.2710(10)
_cell_formula_units_Z            4
_cell_length_a                   11.9182(2)
_cell_length_b                   12.5778(3)
_cell_length_c                   18.4701(2)
_cell_measurement_reflns_used    12550
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2734.45(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia,1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus et al., 2007)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85374
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    4.721
_exptl_absorpt_correction_T_max  0.1787
_exptl_absorpt_correction_T_min  0.1143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'R.H. Blessing, Acta Cryst. (1995), a51, 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.747
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     615
_refine_ls_number_reflns         12574
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0139P)²+3.9144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                11957
_reflns_number_total             12574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt04183a2.cif
_cod_data_source_block           11mk2610
_cod_depositor_comments
'Adding full bibliography for 7706579--7706589.cif.'
_cod_database_code               7706585
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4259(2) 0.3517(2) 0.09036(14) 0.0206(5) Uani 1 1 d . . .
C2 C 0.5491(2) 0.5270(2) 0.14102(14) 0.0205(5) Uani 1 1 d . . .
C3 C 0.3578(2) 0.48308(19) 0.19285(13) 0.0176(5) Uani 1 1 d . . .
C4 C 0.2633(2) 0.29515(19) 0.25814(14) 0.0176(5) Uani 1 1 d . . .
C5 C 0.2035(2) 0.3459(2) 0.30851(15) 0.0216(5) Uani 1 1 d . . .
H5 H 0.2359 0.3526 0.3588 0.026 Uiso 1 1 calc R . .
C6 C 0.0966(2) 0.3865(2) 0.28469(16) 0.0261(6) Uani 1 1 d . . .
H6 H 0.0568 0.4229 0.3185 0.031 Uiso 1 1 calc R . .
C7 C 0.0476(2) 0.3741(2) 0.21183(17) 0.0270(6) Uani 1 1 d . . .
H7 H -0.0258 0.4018 0.1960 0.032 Uiso 1 1 calc R . .
C8 C 0.1052(2) 0.3213(2) 0.16178(16) 0.0245(6) Uani 1 1 d . . .
H8 H 0.0711 0.3123 0.1120 0.029 Uiso 1 1 calc R . .
C9 C 0.2132(2) 0.2818(2) 0.18496(14) 0.0203(5) Uani 1 1 d . . .
H9 H 0.2528 0.2457 0.1509 0.024 Uiso 1 1 calc R . .
C10 C 0.3758(2) 0.24923(19) 0.28277(13) 0.0167(5) Uani 1 1 d . . .
C11 C 0.3899(2) 0.1945(2) 0.35367(14) 0.0189(5) Uani 1 1 d . . .
C12 C 0.4827(2) 0.2214(2) 0.40733(15) 0.0234(5) Uani 1 1 d . . .
H12 H 0.5391 0.2697 0.3968 0.028 Uiso 1 1 calc R . .
C13 C 0.4918(3) 0.1776(3) 0.47564(16) 0.0317(6) Uani 1 1 d . . .
H13 H 0.5533 0.1977 0.5127 0.038 Uiso 1 1 calc R . .
C14 C 0.4111(3) 0.1040(3) 0.49033(17) 0.0354(7) Uani 1 1 d . . .
H14 H 0.4181 0.0733 0.5372 0.043 Uiso 1 1 calc R . .
C15 C 0.3204(3) 0.0755(2) 0.43656(17) 0.0311(6) Uani 1 1 d . . .
H15 H 0.2668 0.0236 0.4462 0.037 Uiso 1 1 calc R . .
C16 C 0.3080(2) 0.1225(2) 0.36904(15) 0.0235(5) Uani 1 1 d . . .
H16 H 0.2438 0.1057 0.3332 0.028 Uiso 1 1 calc R . .
C17 C 0.5482(2) 0.18605(19) 0.25642(14) 0.0181(5) Uani 1 1 d . . .
H17 H 0.5400 0.1280 0.2870 0.022 Uiso 1 1 calc R . .
C18 C 0.6449(2) 0.1940(2) 0.22823(14) 0.0187(5) Uani 1 1 d . B .
C19 C 0.8645(2) 0.1671(2) 0.29461(18) 0.0301(6) Uani 1 1 d . B .
H19A H 0.9307 0.1196 0.3048 0.036 Uiso 1 1 calc R . .
H19B H 0.8869 0.2273 0.2664 0.036 Uiso 1 1 calc R . .
C20 C 0.8341(3) 0.2100(3) 0.36725(19) 0.0403(8) Uani 1 1 d D . .
H20A H 0.7766 0.2663 0.3573 0.048 Uiso 1 1 calc R A 1
H20B H 0.9027 0.2425 0.3969 0.048 Uiso 1 1 calc R A 1
C21A C 0.7847(8) 0.1178(7) 0.4141(5) 0.035(2) Uiso 0.50 1 d PD B 1
H21A H 0.7732 0.1484 0.4624 0.042 Uiso 0.50 1 calc PR B 1
H21B H 0.7098 0.0933 0.3880 0.042 Uiso 0.50 1 calc PR B 1
C22A C 0.8609(7) 0.0254(6) 0.4256(5) 0.0455(18) Uiso 0.50 1 d PD B 1
H22A H 0.8588 -0.0150 0.3793 0.068 Uiso 0.50 1 calc PR B 1
H22B H 0.8357 -0.0203 0.4622 0.068 Uiso 0.50 1 calc PR B 1
H22C H 0.9386 0.0504 0.4431 0.068 Uiso 0.50 1 calc PR B 1
C21B C 0.8009(9) 0.1368(8) 0.4178(6) 0.045(3) Uiso 0.50 1 d PD B 2
H21C H 0.7339 0.0958 0.3932 0.054 Uiso 0.50 1 calc PR B 2
H21D H 0.7774 0.1776 0.4595 0.054 Uiso 0.50 1 calc PR B 2
C22B C 0.8933(7) 0.0587(6) 0.4477(5) 0.0443(17) Uiso 0.50 1 d PD B 2
H22D H 0.9184 0.0188 0.4068 0.067 Uiso 0.50 1 calc PR B 2
H22E H 0.8629 0.0093 0.4800 0.067 Uiso 0.50 1 calc PR B 2
H22F H 0.9579 0.0981 0.4754 0.067 Uiso 0.50 1 calc PR B 2
C23 C 0.6767(2) 0.2501(2) 0.08881(15) 0.0252(6) Uani 1 1 d . . .
H23A H 0.7398 0.1988 0.0913 0.030 Uiso 1 1 calc R . .
H23B H 0.6049 0.2108 0.0717 0.030 Uiso 1 1 calc R . .
C24 C 0.6930(2) 0.3354(2) 0.03457(14) 0.0251(6) Uani 1 1 d . . .
H24A H 0.6917 0.3012 -0.0145 0.030 Uiso 1 1 calc R . .
H24B H 0.6283 0.3850 0.0314 0.030 Uiso 1 1 calc R . .
C25 C 0.8027(2) 0.3988(2) 0.05453(15) 0.0261(6) Uani 1 1 d . . .
H25A H 0.8666 0.3490 0.0662 0.031 Uiso 1 1 calc R . .
H25B H 0.7983 0.4436 0.0990 0.031 Uiso 1 1 calc R . .
C26 C 0.8263(3) 0.4695(3) -0.00700(19) 0.0400(8) Uani 1 1 d . . .
H26A H 0.8382 0.4251 -0.0496 0.060 Uiso 1 1 calc R . .
H26B H 0.8945 0.5128 0.0097 0.060 Uiso 1 1 calc R . .
H26C H 0.7614 0.5163 -0.0207 0.060 Uiso 1 1 calc R . .
C27 C 0.1162(2) 0.8516(2) 0.08970(15) 0.0216(5) Uani 1 1 d . . .
C28 C 0.2367(2) 0.9821(2) 0.19410(14) 0.0184(5) Uani 1 1 d . . .
C29 C 0.0215(2) 1.0269(2) 0.14368(14) 0.0215(5) Uani 1 1 d . . .
C30 C 0.4390(2) 0.8446(2) 0.30648(14) 0.0207(5) Uani 1 1 d . . .
H30 H 0.4303 0.8517 0.3567 0.025 Uiso 1 1 calc R . .
C31 C 0.5337(2) 0.8881(2) 0.28259(16) 0.0248(6) Uani 1 1 d . . .
H31 H 0.5889 0.9263 0.3162 0.030 Uiso 1 1 calc R . .
C32 C 0.5475(2) 0.8755(2) 0.20945(16) 0.0243(6) Uani 1 1 d . . .
H32 H 0.6123 0.9053 0.1930 0.029 Uiso 1 1 calc R . .
C33 C 0.4670(2) 0.8196(2) 0.16035(15) 0.0229(5) Uani 1 1 d . . .
H33 H 0.4773 0.8103 0.1106 0.027 Uiso 1 1 calc R . .
C34 C 0.3717(2) 0.7774(2) 0.18365(14) 0.0198(5) Uani 1 1 d . . .
H34 H 0.3165 0.7395 0.1498 0.024 Uiso 1 1 calc R . .
C35 C 0.3564(2) 0.79043(19) 0.25688(14) 0.0168(5) Uani 1 1 d . . .
C36 C 0.2563(2) 0.74156(19) 0.28135(13) 0.0162(5) Uani 1 1 d . . .
C37 C 0.2766(2) 0.6799(2) 0.34915(13) 0.0178(5) Uani 1 1 d . . .
C38 C 0.3712(2) 0.6137(2) 0.36215(14) 0.0209(5) Uani 1 1 d . . .
H38 H 0.4227 0.6089 0.3277 0.025 Uiso 1 1 calc R . .
C39 C 0.3898(2) 0.5550(2) 0.42536(15) 0.0266(6) Uani 1 1 d . . .
H39 H 0.4525 0.5081 0.4332 0.032 Uiso 1 1 calc R . .
C40 C 0.3171(3) 0.5646(2) 0.47713(16) 0.0304(6) Uani 1 1 d . . .
H40 H 0.3305 0.5250 0.5206 0.037 Uiso 1 1 calc R . .
C41 C 0.2248(3) 0.6321(3) 0.46529(16) 0.0301(6) Uani 1 1 d . . .
H41 H 0.1755 0.6388 0.5010 0.036 Uiso 1 1 calc R . .
C42 C 0.2037(2) 0.6897(2) 0.40189(15) 0.0242(5) Uani 1 1 d . . .
H42 H 0.1403 0.7357 0.3941 0.029 Uiso 1 1 calc R . .
C43 C 0.0691(2) 0.68229(19) 0.25427(14) 0.0183(5) Uani 1 1 d . . .
H43 H 0.0903 0.6217 0.2826 0.022 Uiso 1 1 calc R . .
C44 C -0.0413(2) 0.6947(2) 0.22789(14) 0.0194(5) Uani 1 1 d . D .
C45 C -0.2390(2) 0.6763(2) 0.28502(17) 0.0300(6) Uani 1 1 d . D .
H45A H -0.2666 0.7359 0.2535 0.036 Uiso 1 1 calc R . .
H45B H -0.3056 0.6317 0.2906 0.036 Uiso 1 1 calc R . .
C46 C -0.1880(3) 0.7212(3) 0.3595(2) 0.0441(8) Uani 1 1 d D . .
H46A H -0.2466 0.7614 0.3811 0.053 Uiso 1 1 calc R C 1
H46B H -0.1256 0.7711 0.3541 0.053 Uiso 1 1 calc R C 1
C47A C -0.1399(9) 0.6289(8) 0.4132(5) 0.040(2) Uiso 0.50 1 d PD D 1
H47A H -0.0691 0.5979 0.4001 0.047 Uiso 0.50 1 calc PR D 1
H47B H -0.1967 0.5718 0.4150 0.047 Uiso 0.50 1 calc PR D 1
C48A C -0.1170(10) 0.7003(9) 0.4887(6) 0.064(3) Uiso 0.50 1 d PD D 1
H48A H -0.0702 0.7624 0.4819 0.096 Uiso 0.50 1 calc PR D 1
H48B H -0.0773 0.6576 0.5281 0.096 Uiso 0.50 1 calc PR D 1
H48C H -0.1896 0.7241 0.5018 0.096 Uiso 0.50 1 calc PR D 1
C47B C -0.1557(12) 0.6491(10) 0.4151(6) 0.064(4) Uiso 0.50 1 d PD D 2
H47C H -0.1025 0.6009 0.3943 0.077 Uiso 0.50 1 calc PR D 2
H47D H -0.2252 0.6060 0.4160 0.077 Uiso 0.50 1 calc PR D 2
C48B C -0.1053(11) 0.6619(10) 0.4938(6) 0.071(3) Uiso 0.50 1 d PD D 2
H48D H -0.0446 0.7157 0.4992 0.107 Uiso 0.50 1 calc PR D 2
H48E H -0.0741 0.5939 0.5115 0.107 Uiso 0.50 1 calc PR D 2
H48F H -0.1642 0.6846 0.5224 0.107 Uiso 0.50 1 calc PR D 2
C49 C -0.1367(2) 0.7533(2) 0.08963(15) 0.0242(5) Uani 1 1 d . . .
H49A H -0.0740 0.7133 0.0724 0.029 Uiso 1 1 calc R . .
H49B H -0.1997 0.7027 0.0921 0.029 Uiso 1 1 calc R . .
C50 C -0.1771(2) 0.8386(2) 0.03527(15) 0.0245(6) Uani 1 1 d . . .
H50A H -0.1981 0.8045 -0.0140 0.029 Uiso 1 1 calc R . .
H50B H -0.1135 0.8887 0.0330 0.029 Uiso 1 1 calc R . .
C51 C -0.2781(2) 0.9012(2) 0.05420(15) 0.0256(6) Uani 1 1 d . . .
H51A H -0.2533 0.9464 0.0986 0.031 Uiso 1 1 calc R . .
H51B H -0.3366 0.8509 0.0656 0.031 Uiso 1 1 calc R . .
C52 C -0.3305(3) 0.9713(3) -0.00765(18) 0.0381(7) Uani 1 1 d . . .
H52A H -0.2725 1.0201 -0.0201 0.057 Uiso 1 1 calc R . .
H52B H -0.3926 1.0124 0.0081 0.057 Uiso 1 1 calc R . .
H52C H -0.3601 0.9266 -0.0508 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.59106(5) 0.45108(5) 0.31022(3) 0.01956(12) Uani 1 1 d . . .
Cl2 Cl 0.06726(5) 0.94805(5) 0.31211(3) 0.02118(12) Uani 1 1 d . . .
N1 N 0.45802(17) 0.25841(16) 0.24356(11) 0.0159(4) Uani 1 1 d . . .
N2 N 0.15551(17) 0.75378(16) 0.24242(11) 0.0159(4) Uani 1 1 d . . .
Re1 Re 0.493975(8) 0.404341(7) 0.184164(5) 0.01465(3) Uani 1 1 d . . .
Re2 Re 0.095816(8) 0.902656(7) 0.184857(5) 0.01466(3) Uani 1 1 d . . .
S1 S 0.67264(5) 0.30913(5) 0.18049(3) 0.01774(12) Uani 1 1 d . . .
S2 S 0.74829(6) 0.09411(5) 0.23906(4) 0.02330(13) Uani 1 1 d . . .
S3 S -0.08741(5) 0.81146(5) 0.18126(3) 0.01770(12) Uani 1 1 d . . .
S4 S -0.14284(6) 0.59703(5) 0.23891(4) 0.02446(14) Uani 1 1 d . . .
O1 O 0.38520(17) 0.31804(17) 0.03337(11) 0.0307(4) Uani 1 1 d . . .
O2 O 0.58276(18) 0.59960(16) 0.11424(12) 0.0314(5) Uani 1 1 d . . .
O3 O 0.27809(15) 0.53391(14) 0.19452(10) 0.0218(4) Uani 1 1 d . . .
O4 O 0.12787(18) 0.81934(18) 0.03260(11) 0.0324(5) Uani 1 1 d . . .
O5 O 0.31680(15) 1.03424(14) 0.19716(11) 0.0231(4) Uani 1 1 d . . .
O6 O -0.02528(18) 1.09960(16) 0.11848(13) 0.0337(5) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 C1 Re1 178.9(2) . . ?
O2 C2 Re1 178.9(2) . . ?
O3 C3 Re1 175.7(2) . . ?
C9 C4 C5 119.8(2) . . ?
C9 C4 C10 119.7(2) . . ?
C5 C4 C10 120.4(2) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C4 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
N1 C10 C4 120.7(2) . . ?
N1 C10 C11 122.9(2) . . ?
C4 C10 C11 116.4(2) . . ?
C16 C11 C12 119.9(2) . . ?
C16 C11 C10 120.7(2) . . ?
C12 C11 C10 119.2(2) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C18 C17 N1 124.1(2) . . ?
C18 C17 H17 118.0 . . ?
N1 C17 H17 118.0 . . ?
C17 C18 S2 121.8(2) . . ?
C17 C18 S1 119.91(19) . . ?
S2 C18 S1 118.29(14) . . ?
C20 C19 S2 113.1(2) . . ?
C20 C19 H19A 109.0 . . ?
S2 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
S2 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21B C20 C19 118.9(5) . . ?
C19 C20 C21A 112.5(4) . . ?
C21B C20 H20A 110.3 . . ?
C19 C20 H20A 109.1 . . ?
C21A C20 H20A 109.1 . . ?
C21B C20 H20B 100.8 . . ?
C19 C20 H20B 109.1 . . ?
C21A C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22A C21A C20 112.8(7) . . ?
C22A C21A H21A 109.0 . . ?
C20 C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
C20 C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
C20 C21B C22B 114.4(8) . . ?
C20 C21B H21C 108.6 . . ?
C22B C21B H21C 108.6 . . ?
C20 C21B H21D 108.6 . . ?
C22B C21B H21D 108.6 . . ?
H21C C21B H21D 107.6 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24 C23 S1 110.95(19) . . ?
C24 C23 H23A 109.4 . . ?
S1 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
S1 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 113.9(2) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.4(2) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 Re2 179.0(2) . . ?
O5 C28 Re2 175.7(2) . . ?
O6 C29 Re2 178.3(2) . . ?
C31 C30 C35 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C35 C30 H30 119.9 . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 119.5(2) . . ?
C30 C35 C36 121.1(2) . . ?
C34 C35 C36 119.3(2) . . ?
N2 C36 C35 119.2(2) . . ?
N2 C36 C37 123.7(2) . . ?
C35 C36 C37 117.1(2) . . ?
C38 C37 C42 119.4(2) . . ?
C38 C37 C36 119.9(2) . . ?
C42 C37 C36 120.6(2) . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 119.7(3) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C44 C43 N2 123.9(2) . . ?
C44 C43 H43 118.0 . . ?
N2 C43 H43 118.0 . . ?
C43 C44 S4 121.3(2) . . ?
C43 C44 S3 120.05(19) . . ?
S4 C44 S3 118.63(15) . . ?
C46 C45 S4 114.8(2) . . ?
C46 C45 H45A 108.6 . . ?
S4 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
S4 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C47B C46 C45 117.6(6) . . ?
C45 C46 C47A 111.3(4) . . ?
C47B C46 H46A 99.9 . . ?
C45 C46 H46A 109.4 . . ?
C47A C46 H46A 109.4 . . ?
C47B C46 H46B 111.9 . . ?
C45 C46 H46B 109.4 . . ?
C47A C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47A C48A 97.8(7) . . ?
C46 C47A H47A 112.2 . . ?
C48A C47A H47A 112.2 . . ?
C46 C47A H47B 112.2 . . ?
C48A C47A H47B 112.2 . . ?
H47A C47A H47B 109.8 . . ?
C46 C47B C48B 133.4(11) . . ?
C46 C47B H47C 103.9 . . ?
C48B C47B H47C 103.9 . . ?
C46 C47B H47D 103.9 . . ?
C48B C47B H47D 103.9 . . ?
H47C C47B H47D 105.4 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C50 C49 S3 111.37(19) . . ?
C50 C49 H49A 109.4 . . ?
S3 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
S3 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 C51 113.8(2) . . ?
C49 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 C52 112.7(2) . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
C52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C10 N1 C17 117.2(2) . . ?
C10 N1 Re1 124.74(16) . . ?
C17 N1 Re1 115.44(15) . . ?
C36 N2 C43 117.1(2) . . ?
C36 N2 Re2 124.90(16) . . ?
C43 N2 Re2 115.49(15) . . ?
C1 Re1 C2 90.42(11) . . ?
C1 Re1 C3 89.65(11) . . ?
C2 Re1 C3 87.79(10) . . ?
C1 Re1 N1 95.36(9) . . ?
C2 Re1 N1 170.87(9) . . ?
C3 Re1 N1 99.28(9) . . ?
C1 Re1 S1 93.91(8) . . ?
C2 Re1 S1 91.98(8) . . ?
C3 Re1 S1 176.43(7) . . ?
N1 Re1 S1 80.60(5) . . ?
C1 Re1 Cl1 173.09(8) . . ?
C2 Re1 Cl1 94.62(8) . . ?
C3 Re1 Cl1 95.26(7) . . ?
N1 Re1 Cl1 79.08(5) . . ?
S1 Re1 Cl1 81.20(2) . . ?
C27 Re2 C29 90.49(11) . . ?
C27 Re2 C28 90.42(11) . . ?
C29 Re2 C28 87.37(10) . . ?
C27 Re2 N2 95.55(9) . . ?
C29 Re2 N2 169.93(9) . . ?
C28 Re2 N2 100.61(9) . . ?
C27 Re2 S3 94.06(8) . . ?
C29 Re2 S3 91.02(8) . . ?
C28 Re2 S3 175.25(8) . . ?
N2 Re2 S3 80.54(5) . . ?
C27 Re2 Cl2 173.62(8) . . ?
C29 Re2 Cl2 94.87(8) . . ?
C28 Re2 Cl2 93.27(7) . . ?
N2 Re2 Cl2 78.67(5) . . ?
S3 Re2 Cl2 82.40(2) . . ?
C18 S1 C23 100.27(13) . . ?
C18 S1 Re1 99.48(8) . . ?
C23 S1 Re1 110.90(9) . . ?
C18 S2 C19 100.04(13) . . ?
C44 S3 C49 99.62(12) . . ?
C44 S3 Re2 99.76(8) . . ?
C49 S3 Re2 110.70(9) . . ?
C44 S4 C45 100.02(13) . . ?
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 O1 1.157(3) . ?
C1 Re1 1.895(3) . ?
C2 O2 1.150(3) . ?
C2 Re1 1.916(3) . ?
C3 O3 1.151(3) . ?
C3 Re1 1.931(3) . ?
C4 C9 1.396(4) . ?
C4 C5 1.399(3) . ?
C4 C10 1.474(3) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N1 1.312(3) . ?
C10 C11 1.484(3) . ?
C11 C16 1.396(3) . ?
C11 C12 1.399(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.339(3) . ?
C17 N1 1.408(3) . ?
C17 H17 0.9500 . ?
C18 S2 1.758(3) . ?
C18 S1 1.774(3) . ?
C19 C20 1.527(5) . ?
C19 S2 1.819(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21B 1.427(10) . ?
C20 C21A 1.628(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21A C22A 1.478(10) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C21B C22B 1.529(11) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C24 1.521(4) . ?
C23 S1 1.836(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.519(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.522(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O4 1.148(3) . ?
C27 Re2 1.904(3) . ?
C28 O5 1.149(3) . ?
C28 Re2 1.932(3) . ?
C29 O6 1.146(3) . ?
C29 Re2 1.919(3) . ?
C30 C31 1.389(4) . ?
C30 C35 1.397(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.477(3) . ?
C36 N2 1.314(3) . ?
C36 C37 1.481(3) . ?
C37 C38 1.400(4) . ?
C37 C42 1.405(3) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.342(4) . ?
C43 N2 1.410(3) . ?
C43 H43 0.9500 . ?
C44 S4 1.758(3) . ?
C44 S3 1.771(3) . ?
C45 C46 1.507(5) . ?
C45 S4 1.815(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47B 1.401(11) . ?
C46 C47A 1.600(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47A C48A 1.624(12) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C47B C48B 1.488(13) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 C50 1.520(4) . ?
C49 S3 1.833(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.522(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.522(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cl1 Re1 2.4877(6) . ?
Cl2 Re2 2.4770(6) . ?
N1 Re1 2.239(2) . ?
N2 Re2 2.245(2) . ?
Re1 S1 2.4570(6) . ?
Re2 S3 2.4527(6) . ?
