#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:54:25 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270383 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129087.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_7129087
loop_
_publ_author_name
'Leung, Peter Kam-Keung'
'Lee, Lawrence Cho-Cheung'
'Ip, Tiffany Ka-Yan'
'Liu, Hua-Wei'
'Yiu, Shek-Man'
'Lee, Nikki P.'
'Lo, Kenneth Kam-Wing'
_publ_section_title
;
 Luminescent rhenium(I) perfluorobiphenyl complexes as site-specific
 labels for peptides to afford photofunctional bioconjugates.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11256
_journal_page_last               11259
_journal_paper_doi               10.1039/d1cc04740j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C41 H27 Cl2 F12 N4 O7 Re S2'
_chemical_formula_weight         1236.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-08-14 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                116.793(4)
_cell_angle_beta                 107.386(3)
_cell_angle_gamma                91.672(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2012(4)
_cell_length_b                   15.0828(5)
_cell_length_c                   15.7471(6)
_cell_measurement_reflns_used    10394
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.7060
_cell_measurement_theta_min      7.2030
_cell_volume                     2223.96(17)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15971
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.356
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         8089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0353
_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)+(0.0539P)²+5.6819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7902
_reflns_number_total             8089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04740j2.cif
_cod_data_source_block           082316a_keung
_cod_depositor_comments          'Adding full bibliography for 7129087.cif.'
_cod_original_cell_volume        2223.96(16)
_cod_database_code               7129087
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_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_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 0.00455(2) 0.33462(2) 0.27179(2) 0.01418(7) Uani 1 1 d . . . . .
S1 S -0.12302(11) -0.36087(9) 0.10572(12) 0.0438(3) Uani 1 1 d . . . . .
S2 S 0.74215(9) -0.05641(7) 0.66230(7) 0.0228(2) Uani 1 1 d . . . . .
F1 F 0.0914(3) -0.4012(2) 0.0229(2) 0.0365(6) Uani 1 1 d . . . . .
F2 F 0.3309(3) -0.3987(2) 0.1178(2) 0.0351(6) Uani 1 1 d . . . . .
F3 F 0.5089(3) -0.2351(3) 0.2773(3) 0.0513(8) Uani 1 1 d . . . . .
F4 F 0.7510(4) -0.2497(4) 0.3566(3) 0.0780(13) Uani 1 1 d . . . . .
F5 F 0.8046(4) -0.3649(4) 0.4486(3) 0.0925(17) Uani 1 1 d . . . . .
F6 F 0.6142(5) -0.4666(3) 0.4624(3) 0.0853(15) Uani 1 1 d . . . . .
F7 F 0.3711(4) -0.4578(3) 0.3796(3) 0.0588(9) Uani 1 1 d . . . . .
F8 F 0.2469(4) -0.2976(3) 0.4208(2) 0.0533(8) Uani 1 1 d . . . . .
F9 F 0.0049(4) -0.3043(3) 0.3252(3) 0.0588(9) Uani 1 1 d . . . . .
F10 F 0.7501(3) 0.1392(2) 0.7410(2) 0.0458(7) Uani 1 1 d . . . . .
F11 F 0.6248(3) 0.0531(3) 0.5856(3) 0.0549(9) Uani 1 1 d . . . . .
F12 F 0.8277(4) 0.0794(3) 0.6223(3) 0.0574(9) Uani 1 1 d . . . . .
O1 O 0.2635(3) 0.2711(3) 0.3223(3) 0.0355(7) Uani 1 1 d . . . . .
O2 O 0.1132(3) 0.4323(2) 0.1696(2) 0.0292(7) Uani 1 1 d . . . . .
O3 O 0.1154(3) 0.5340(3) 0.4723(3) 0.0401(8) Uani 1 1 d . . . . .
O4 O -0.2259(4) -0.1640(2) -0.0592(3) 0.0409(9) Uani 1 1 d . . . . .
O5 O 0.7195(4) -0.1340(3) 0.5612(3) 0.0483(9) Uani 1 1 d . . . . .
O6 O 0.8712(3) -0.0362(2) 0.7306(3) 0.0335(7) Uani 1 1 d . . . . .
O7 O 0.6465(3) -0.0567(3) 0.7055(3) 0.0368(8) Uani 1 1 d . . . . .
N1 N -0.1863(3) 0.3670(2) 0.2399(2) 0.0162(6) Uani 1 1 d . . . . .
N2 N -0.0922(3) 0.2581(2) 0.3283(2) 0.0159(6) Uani 1 1 d . . . . .
N3 N -0.0886(3) 0.1928(2) 0.1254(2) 0.0157(6) Uani 1 1 d . . . . .
N4 N -0.0611(3) -0.1036(3) 0.0873(3) 0.0260(8) Uani 1 1 d . . . . .
H4 H -0.009888 -0.049564 0.141492 0.031 Uiso 1 1 calc R U . . .
C1 C 0.1668(4) 0.2934(3) 0.3024(3) 0.0196(8) Uani 1 1 d . . . . .
C2 C 0.0718(4) 0.3963(3) 0.2077(3) 0.0190(8) Uani 1 1 d . . . . .
C3 C 0.0745(4) 0.4592(3) 0.3981(3) 0.0245(9) Uani 1 1 d . . . . .
C4 C -0.2327(4) 0.4220(3) 0.1945(3) 0.0204(8) Uani 1 1 d . . . . .
H4A H -0.175093 0.457785 0.181806 0.024 Uiso 1 1 calc R U . . .
C5 C -0.3614(4) 0.4294(3) 0.1648(3) 0.0231(8) Uani 1 1 d . . . . .
C6 C -0.4472(4) 0.3801(3) 0.1848(3) 0.0212(8) Uani 1 1 d . . . . .
C7 C -0.3999(4) 0.3239(3) 0.2358(3) 0.0194(8) Uani 1 1 d . . . . .
C8 C -0.4783(4) 0.2696(3) 0.2608(3) 0.0230(8) Uani 1 1 d . . . . .
H8 H -0.566232 0.272960 0.245738 0.028 Uiso 1 1 calc R U . . .
C9 C -0.4304(4) 0.2140(3) 0.3051(3) 0.0243(8) Uani 1 1 d . . . . .
H9 H -0.485546 0.179304 0.320640 0.029 Uiso 1 1 calc R U . . .
C10 C -0.2986(4) 0.2053(3) 0.3297(3) 0.0203(8) Uani 1 1 d . . . . .
C11 C -0.2451(4) 0.1441(3) 0.3721(3) 0.0238(8) Uani 1 1 d . . . . .
C12 C -0.1153(4) 0.1444(3) 0.3941(3) 0.0245(8) Uani 1 1 d . . . . .
C13 C -0.0437(4) 0.2024(3) 0.3716(3) 0.0205(8) Uani 1 1 d . . . . .
H13 H 0.045079 0.202377 0.388094 0.025 Uiso 1 1 calc R U . . .
C14 C -0.2188(4) 0.2597(3) 0.3078(3) 0.0174(7) Uani 1 1 d . . . . .
C15 C -0.2698(4) 0.3188(3) 0.2605(3) 0.0166(7) Uani 1 1 d . . . . .
C16 C -0.4014(4) 0.4879(4) 0.1083(4) 0.0328(10) Uani 1 1 d . . . . .
H16A H -0.325522 0.522544 0.108916 0.049 Uiso 1 1 calc R U . . .
H16B H -0.449068 0.537903 0.141235 0.049 Uiso 1 1 calc R U . . .
H16C H -0.455520 0.441219 0.037994 0.049 Uiso 1 1 calc R U . . .
C17 C -0.5872(4) 0.3834(3) 0.1526(4) 0.0301(9) Uani 1 1 d . . . . .
H17A H -0.602534 0.428397 0.122581 0.045 Uiso 1 1 calc R U . . .
H17B H -0.613924 0.408922 0.211955 0.045 Uiso 1 1 calc R U . . .
H17C H -0.636179 0.315170 0.102399 0.045 Uiso 1 1 calc R U . . .
C18 C -0.3280(5) 0.0787(4) 0.3895(4) 0.0349(10) Uani 1 1 d . . . . .
H18A H -0.378003 0.119950 0.428628 0.052 Uiso 1 1 calc R U . . .
H18B H -0.274423 0.048925 0.427332 0.052 Uiso 1 1 calc R U . . .
H18C H -0.385776 0.024627 0.323985 0.052 Uiso 1 1 calc R U . . .
C19 C -0.0472(5) 0.0839(4) 0.4410(4) 0.0353(11) Uani 1 1 d . . . . .
H19A H -0.066000 0.098478 0.502371 0.053 Uiso 1 1 calc R U . . .
H19B H 0.044901 0.102272 0.458702 0.053 Uiso 1 1 calc R U . . .
H19C H -0.076216 0.011517 0.392295 0.053 Uiso 1 1 calc R U . . .
C20 C -0.1589(4) 0.1982(3) 0.0420(3) 0.0199(8) Uani 1 1 d . . . . .
H20 H -0.162286 0.262996 0.046574 0.024 Uiso 1 1 calc R U . . .
C21 C -0.2254(4) 0.1141(3) -0.0490(3) 0.0235(8) Uani 1 1 d . . . . .
H21 H -0.274469 0.121086 -0.105558 0.028 Uiso 1 1 calc R U . . .
C22 C -0.2204(4) 0.0189(3) -0.0574(3) 0.0231(8) Uani 1 1 d . . . . .
H22 H -0.265692 -0.040308 -0.119573 0.028 Uiso 1 1 calc R U . . .
C23 C -0.1478(4) 0.0119(3) 0.0268(3) 0.0182(7) Uani 1 1 d . . . . .
C24 C -0.0825(4) 0.1002(3) 0.1160(3) 0.0175(7) Uani 1 1 d . . . . .
H24 H -0.031145 0.094883 0.173074 0.021 Uiso 1 1 calc R U . . .
C25 C -0.1473(4) -0.0933(3) 0.0149(3) 0.0224(8) Uani 1 1 d . . . . .
C26 C -0.0506(4) -0.2038(3) 0.0776(4) 0.0273(9) Uani 1 1 d . . . . .
H26A H 0.040483 -0.205934 0.105311 0.033 Uiso 1 1 calc R U . . .
H26B H -0.084011 -0.255043 0.004829 0.033 Uiso 1 1 calc R U . . .
C27 C -0.1225(5) -0.2302(4) 0.1326(4) 0.0331(10) Uani 1 1 d . . . . .
H27A H -0.211300 -0.220262 0.111053 0.040 Uiso 1 1 calc R U . . .
H27B H -0.082216 -0.184505 0.206601 0.040 Uiso 1 1 calc R U . . .
C28 C 0.0393(4) -0.3530(3) 0.1705(4) 0.0309(10) Uani 1 1 d . . . . .
C29 C 0.0837(5) -0.3280(4) 0.2721(4) 0.0370(11) Uani 1 1 d . . . . .
C30 C 0.2100(5) -0.3244(3) 0.3219(4) 0.0342(10) Uani 1 1 d . . . . .
C31 C 0.2974(5) -0.3472(3) 0.2732(3) 0.0298(9) Uani 1 1 d . . . . .
C32 C 0.2524(4) -0.3737(3) 0.1709(3) 0.0263(9) Uani 1 1 d . . . . .
C33 C 0.1277(4) -0.3763(3) 0.1216(3) 0.0273(9) Uani 1 1 d . . . . .
C34 C 0.4317(5) -0.3458(4) 0.3255(3) 0.0358(11) Uani 1 1 d . . . . .
C35 C 0.4623(6) -0.4045(4) 0.3756(4) 0.0465(14) Uani 1 1 d . . . . .
C36 C 0.5867(7) -0.4098(5) 0.4180(4) 0.0595(19) Uani 1 1 d . . . . .
C37 C 0.6827(7) -0.3598(5) 0.4102(4) 0.061(2) Uani 1 1 d . . . . .
C38 C 0.6574(6) -0.3002(5) 0.3630(4) 0.0552(17) Uani 1 1 d . . . . .
C39 C 0.5322(5) -0.2940(4) 0.3218(4) 0.0419(12) Uani 1 1 d . . . . .
C40 C 0.7352(5) 0.0592(4) 0.6513(4) 0.0323(10) Uani 1 1 d . . . . .
C41 C 0.5266(7) 0.8671(5) 0.0223(5) 0.0651(19) Uani 1 1 d . . . . .
H41A H 0.579368 0.841045 -0.020899 0.078 Uiso 1 1 calc R U . . .
H41B H 0.440339 0.863817 -0.021504 0.078 Uiso 1 1 calc R U . . .
Cl1 Cl 0.51601(19) 0.79018(15) 0.07945(16) 0.0732(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5936(3) 0.99168(16) 0.11432(15) 0.0888(7) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C2 Re1 C3 88.83(17) . . ?
C2 Re1 C1 86.52(16) . . ?
C3 Re1 C1 88.68(17) . . ?
C2 Re1 N1 99.66(14) . . ?
C3 Re1 N1 93.76(15) . . ?
C1 Re1 N1 173.39(14) . . ?
C2 Re1 N2 173.12(13) . . ?
C3 Re1 N2 96.09(15) . . ?
C1 Re1 N2 98.38(14) . . ?
N1 Re1 N2 75.26(12) . . ?
C2 Re1 N3 92.36(14) . . ?
C3 Re1 N3 176.36(14) . . ?
C1 Re1 N3 94.83(14) . . ?
N1 Re1 N3 82.65(11) . . ?
N2 Re1 N3 82.45(11) . . ?
C28 S1 C27 100.5(2) . . ?
O5 S2 O7 117.6(2) . . ?
O5 S2 O6 113.7(2) . . ?
O7 S2 O6 114.2(2) . . ?
O5 S2 C40 103.9(2) . . ?
O7 S2 C40 102.4(2) . . ?
O6 S2 C40 102.3(2) . . ?
C4 N1 C15 117.4(3) . . ?
C4 N1 Re1 126.8(3) . . ?
C15 N1 Re1 115.6(2) . . ?
C13 N2 C14 117.2(3) . . ?
C13 N2 Re1 126.9(3) . . ?
C14 N2 Re1 115.5(2) . . ?
C24 N3 C20 117.3(3) . . ?
C24 N3 Re1 122.9(3) . . ?
C20 N3 Re1 119.7(3) . . ?
C25 N4 C26 120.6(4) . . ?
C25 N4 H4 119.7 . . ?
C26 N4 H4 119.7 . . ?
O1 C1 Re1 178.5(4) . . ?
O2 C2 Re1 179.1(3) . . ?
O3 C3 Re1 178.9(4) . . ?
N1 C4 C5 123.6(4) . . ?
N1 C4 H4A 118.2 . . ?
C5 C4 H4A 118.2 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 C16 122.7(4) . . ?
C4 C5 C16 117.8(4) . . ?
C5 C6 C7 118.1(4) . . ?
C5 C6 C17 121.8(4) . . ?
C7 C6 C17 120.1(4) . . ?
C15 C7 C6 118.4(4) . . ?
C15 C7 C8 117.9(4) . . ?
C6 C7 C8 123.6(4) . . ?
C9 C8 C7 121.5(4) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 122.2(4) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C14 C10 C11 118.4(4) . . ?
C14 C10 C9 117.4(4) . . ?
C11 C10 C9 124.2(4) . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 C18 121.4(4) . . ?
C10 C11 C18 120.4(4) . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 C19 123.0(4) . . ?
C13 C12 C19 117.8(4) . . ?
N2 C13 C12 124.1(4) . . ?
N2 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N2 C14 C10 122.9(4) . . ?
N2 C14 C15 116.7(3) . . ?
C10 C14 C15 120.4(4) . . ?
N1 C15 C7 123.0(3) . . ?
N1 C15 C14 116.5(3) . . ?
C7 C15 C14 120.5(3) . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 122.9(4) . . ?
N3 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C22 119.3(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 C25 116.8(3) . . ?
C24 C23 C25 124.3(4) . . ?
N3 C24 C23 123.0(3) . . ?
N3 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
O4 C25 N4 123.1(4) . . ?
O4 C25 C23 119.1(4) . . ?
N4 C25 C23 117.8(3) . . ?
N4 C26 C27 112.4(4) . . ?
N4 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
N4 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 S1 110.7(3) . . ?
C26 C27 H27A 109.5 . . ?
S1 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
S1 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C33 116.3(4) . . ?
C29 C28 S1 121.5(4) . . ?
C33 C28 S1 122.2(4) . . ?
F9 C29 C30 118.4(5) . . ?
F9 C29 C28 120.2(5) . . ?
C30 C29 C28 121.3(4) . . ?
F8 C30 C31 119.7(5) . . ?
F8 C30 C29 118.1(5) . . ?
C31 C30 C29 122.1(4) . . ?
C30 C31 C32 116.5(4) . . ?
C30 C31 C34 122.3(4) . . ?
C32 C31 C34 121.2(4) . . ?
F2 C32 C33 118.4(4) . . ?
F2 C32 C31 120.1(4) . . ?
C33 C32 C31 121.5(4) . . ?
F1 C33 C32 118.3(4) . . ?
F1 C33 C28 119.6(4) . . ?
C32 C33 C28 122.2(4) . . ?
C39 C34 C35 117.1(5) . . ?
C39 C34 C31 122.2(5) . . ?
C35 C34 C31 120.6(5) . . ?
F7 C35 C36 118.5(6) . . ?
F7 C35 C34 120.2(5) . . ?
C36 C35 C34 121.2(6) . . ?
F6 C36 C37 119.2(6) . . ?
F6 C36 C35 120.9(8) . . ?
C37 C36 C35 119.8(6) . . ?
F5 C37 C36 121.7(7) . . ?
F5 C37 C38 117.4(8) . . ?
C36 C37 C38 120.9(6) . . ?
F4 C38 C39 119.8(7) . . ?
F4 C38 C37 121.3(6) . . ?
C39 C38 C37 118.9(6) . . ?
F3 C39 C34 119.6(5) . . ?
F3 C39 C38 118.4(6) . . ?
C34 C39 C38 122.0(6) . . ?
F11 C40 F12 108.1(4) . . ?
F11 C40 F10 107.7(4) . . ?
F12 C40 F10 106.4(4) . . ?
F11 C40 S2 111.7(3) . . ?
F12 C40 S2 111.9(3) . . ?
F10 C40 S2 110.7(3) . . ?
Cl2 C41 Cl1 110.7(4) . . ?
Cl2 C41 H41A 109.5 . . ?
Cl1 C41 H41A 109.5 . . ?
Cl2 C41 H41B 109.5 . . ?
Cl1 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
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 C2 1.927(4) . ?
Re1 C3 1.927(4) . ?
Re1 C1 1.932(4) . ?
Re1 N1 2.169(3) . ?
Re1 N2 2.174(3) . ?
Re1 N3 2.228(3) . ?
S1 C28 1.769(5) . ?
S1 C27 1.820(5) . ?
S2 O5 1.425(4) . ?
S2 O7 1.431(4) . ?
S2 O6 1.445(3) . ?
S2 C40 1.829(5) . ?
F1 C33 1.344(5) . ?
F2 C32 1.337(5) . ?
F3 C39 1.347(7) . ?
F4 C38 1.333(8) . ?
F5 C37 1.338(7) . ?
F6 C36 1.320(8) . ?
F7 C35 1.315(8) . ?
F8 C30 1.342(6) . ?
F9 C29 1.340(6) . ?
F10 C40 1.338(6) . ?
F11 C40 1.324(6) . ?
F12 C40 1.329(6) . ?
O1 C1 1.139(5) . ?
O2 C2 1.146(5) . ?
O3 C3 1.145(6) . ?
O4 C25 1.218(5) . ?
N1 C4 1.344(5) . ?
N1 C15 1.365(5) . ?
N2 C13 1.338(5) . ?
N2 C14 1.360(5) . ?
N3 C24 1.343(5) . ?
N3 C20 1.355(5) . ?
N4 C25 1.329(6) . ?
N4 C26 1.461(5) . ?
N4 H4 0.8800 . ?
C4 C5 1.401(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(6) . ?
C5 C16 1.504(6) . ?
C6 C7 1.425(6) . ?
C6 C17 1.507(6) . ?
C7 C15 1.406(5) . ?
C7 C8 1.433(5) . ?
C8 C9 1.345(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.435(6) . ?
C9 H9 0.9500 . ?
C10 C14 1.409(5) . ?
C10 C11 1.417(6) . ?
C11 C12 1.390(6) . ?
C11 C18 1.501(6) . ?
C12 C13 1.393(6) . ?
C12 C19 1.507(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.432(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.373(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(5) . ?
C23 C25 1.511(5) . ?
C24 H24 0.9500 . ?
C26 C27 1.505(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.386(7) . ?
C28 C33 1.389(7) . ?
C29 C30 1.383(8) . ?
C30 C31 1.377(7) . ?
C31 C32 1.390(6) . ?
C31 C34 1.478(7) . ?
C32 C33 1.370(6) . ?
C34 C39 1.381(8) . ?
C34 C35 1.418(8) . ?
C35 C36 1.376(9) . ?
C36 C37 1.362(11) . ?
C37 C38 1.391(11) . ?
C38 C39 1.384(8) . ?
C41 Cl2 1.734(7) . ?
C41 Cl1 1.779(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
