#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/48/7104866.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_7104866
loop_
_publ_author_name
'Lo, Kenneth Kam-Wing'
'Tsang, Keith Hing-Kit'
'Hui, Wai-Ki'
'Zhu, Nianyong'
_publ_section_title
;
 Luminescent rhenium(I) diimine indole conjugates -- photophysical,
 electrochemical and protein-binding properties
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   21
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2704
_journal_page_last               2705
_journal_paper_doi               10.1039/b306914a
_journal_year                    2003
_chemical_formula_moiety         'C45 H48 F3 N6 O9 Re S'
_chemical_formula_sum            'C45 H48 F3 N6 O9 Re S'
_chemical_formula_weight         1092.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.656(2)
_cell_length_b                   24.084(5)
_cell_length_c                   17.124(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4742.0(15)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.809
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25815
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7027
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0369
_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)+(0.0634P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                4550
_reflns_number_total             7027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306914a.txt
_cod_data_source_block           mar791
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7104866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Re1 Re 0.08538(2) 0.028315(13) 0.854978(15) 0.05870(13) Uani 1 1 d . . .
O1 O 0.0595(5) 0.1072(3) 0.9913(3) 0.0892(17) Uani 1 1 d . . .
O2 O 0.1824(5) -0.0583(3) 0.9799(3) 0.0957(18) Uani 1 1 d . . .
O3 O -0.1614(4) -0.0138(3) 0.8646(3) 0.0898(18) Uani 1 1 d . . .
O4 O 0.0361(4) -0.0810(2) 0.4896(3) 0.0902(17) Uani 1 1 d . . .
O5 O -0.7543(4) 0.0121(2) 0.3330(3) 0.0727(14) Uani 1 1 d . . .
O6 O -0.4091(13) 0.3052(8) 0.6167(9) 0.136(5) Uiso 0.50 1 d P . .
O7 O -0.5174(11) 0.3611(6) 0.6995(8) 0.090(4) Uiso 0.50 1 d P . .
O8 O -0.4514(14) 0.4058(8) 0.5995(10) 0.157(6) Uiso 0.50 1 d P . .
N1 N 0.2481(4) 0.0655(3) 0.8357(3) 0.0633(16) Uani 1 1 d . . .
N2 N 0.0352(5) 0.0893(2) 0.7627(3) 0.0597(15) Uani 1 1 d . . .
N3 N 0.1173(4) -0.0271(2) 0.7565(3) 0.0554(14) Uani 1 1 d . . .
N4 N -0.1183(5) -0.0529(3) 0.5405(4) 0.0622(16) Uani 1 1 d . . .
N5 N -0.7033(6) 0.0893(4) 0.2751(4) 0.075(2) Uani 1 1 d . . .
N6 N -1.1550(6) 0.1924(3) 0.1717(6) 0.104(2) Uani 1 1 d . . .
H6 H -1.2237 0.1900 0.1445 0.124 Uiso 1 1 calc R . .
C1 C 0.0692(6) 0.0784(4) 0.9399(4) 0.070(2) Uani 1 1 d . . .
C2 C 0.1454(6) -0.0252(4) 0.9326(5) 0.074(2) Uani 1 1 d . . .
C3 C -0.0678(6) 0.0006(3) 0.8599(4) 0.0661(19) Uani 1 1 d . . .
C4 C 0.3542(7) 0.0513(4) 0.8726(5) 0.084(2) Uani 1 1 d . . .
H4A H 0.3603 0.0230 0.9100 0.101 Uiso 1 1 calc R . .
C5 C 0.4568(6) 0.0767(5) 0.8578(5) 0.092(3) Uani 1 1 d . . .
C6 C 0.4475(8) 0.1192(5) 0.8036(6) 0.097(3) Uani 1 1 d . . .
C7 C 0.3358(8) 0.1353(4) 0.7619(5) 0.087(3) Uani 1 1 d . . .
C8 C 0.2383(6) 0.1064(3) 0.7809(5) 0.067(2) Uani 1 1 d . . .
C9 C 0.1236(6) 0.1191(3) 0.7403(4) 0.065(2) Uani 1 1 d . . .
C10 C 0.1046(8) 0.1586(3) 0.6797(5) 0.078(2) Uani 1 1 d . . .
C11 C -0.0109(8) 0.1661(3) 0.6382(5) 0.076(2) Uani 1 1 d . . .
C12 C -0.0976(7) 0.1358(4) 0.6620(4) 0.074(2) Uani 1 1 d . . .
C13 C -0.0725(6) 0.0994(3) 0.7236(4) 0.0646(19) Uani 1 1 d . . .
H13 H -0.1340 0.0803 0.7395 0.077 Uiso 1 1 calc R . .
C14 C 0.3148(9) 0.1773(4) 0.7019(6) 0.098(3) Uani 1 1 d . . .
H14 H 0.3768 0.1975 0.6887 0.118 Uiso 1 1 calc R . .
C15 C 0.2065(11) 0.1877(4) 0.6648(6) 0.101(3) Uani 1 1 d . . .
H15 H 0.1967 0.2157 0.6268 0.121 Uiso 1 1 calc R . .
C16 C 0.5705(7) 0.0589(5) 0.9036(6) 0.134(4) Uani 1 1 d . . .
H16A H 0.6283 0.0589 0.8696 0.201 Uiso 1 1 calc R . .
H16B H 0.5632 0.0221 0.9240 0.201 Uiso 1 1 calc R . .
H16C H 0.5933 0.0841 0.9468 0.201 Uiso 1 1 calc R . .
C17 C 0.5554(8) 0.1498(5) 0.7837(7) 0.154(5) Uani 1 1 d . . .
H17A H 0.5415 0.1891 0.7827 0.231 Uiso 1 1 calc R . .
H17B H 0.5704 0.1379 0.7329 0.231 Uiso 1 1 calc R . .
H17C H 0.6215 0.1415 0.8233 0.231 Uiso 1 1 calc R . .
C18 C -0.0304(9) 0.2049(4) 0.5683(5) 0.112(3) Uani 1 1 d . . .
H18A H -0.1122 0.2082 0.5493 0.168 Uiso 1 1 calc R . .
H18B H 0.0077 0.1904 0.5270 0.168 Uiso 1 1 calc R . .
H18C H 0.0011 0.2408 0.5842 0.168 Uiso 1 1 calc R . .
C19 C -0.2223(7) 0.1394(4) 0.6210(5) 0.097(3) Uani 1 1 d . . .
H19A H -0.2692 0.1143 0.6459 0.146 Uiso 1 1 calc R . .
H19B H -0.2267 0.1296 0.5663 0.146 Uiso 1 1 calc R . .
H19C H -0.2502 0.1766 0.6249 0.146 Uiso 1 1 calc R . .
C20 C 0.2108(5) -0.0603(3) 0.7671(4) 0.0662(19) Uani 1 1 d . . .
H20 H 0.2599 -0.0595 0.8157 0.079 Uiso 1 1 calc R . .
C21 C 0.2377(6) -0.0952(3) 0.7102(5) 0.073(2) Uani 1 1 d . . .
H21 H 0.3041 -0.1172 0.7198 0.087 Uiso 1 1 calc R . .
C22 C 0.1656(6) -0.0974(3) 0.6386(5) 0.070(2) Uani 1 1 d . . .
H22 H 0.1825 -0.1210 0.5989 0.084 Uiso 1 1 calc R . .
C23 C 0.0672(5) -0.0643(3) 0.6260(4) 0.0550(17) Uani 1 1 d . . .
C24 C 0.0462(5) -0.0298(3) 0.6861(4) 0.0534(16) Uani 1 1 d . . .
H24 H -0.0197 -0.0075 0.6779 0.064 Uiso 1 1 calc R . .
C25 C -0.0073(6) -0.0664(3) 0.5461(4) 0.0638(19) Uani 1 1 d . . .
C26 C -0.1951(6) -0.0553(3) 0.4636(4) 0.071(2) Uani 1 1 d . . .
H26A H -0.2178 -0.0935 0.4521 0.085 Uiso 1 1 calc R . .
H26B H -0.1525 -0.0426 0.4228 0.085 Uiso 1 1 calc R . .
C27 C -0.3010(6) -0.0209(3) 0.4611(4) 0.074(2) Uani 1 1 d . . .
H27A H -0.2783 0.0173 0.4736 0.089 Uiso 1 1 calc R . .
H27B H -0.3444 -0.0339 0.5013 0.089 Uiso 1 1 calc R . .
C28 C -0.3792(6) -0.0227(3) 0.3807(4) 0.070(2) Uani 1 1 d . . .
H28A H -0.3374 -0.0072 0.3413 0.085 Uiso 1 1 calc R . .
H28B H -0.3969 -0.0611 0.3666 0.085 Uiso 1 1 calc R . .
C29 C -0.4908(7) 0.0085(4) 0.3788(4) 0.085(3) Uani 1 1 d . . .
H29A H -0.4727 0.0455 0.3996 0.102 Uiso 1 1 calc R . .
H29B H -0.5363 -0.0099 0.4138 0.102 Uiso 1 1 calc R . .
C30 C -0.5644(6) 0.0137(3) 0.2982(4) 0.073(2) Uani 1 1 d . . .
H30A H -0.5242 0.0366 0.2647 0.088 Uiso 1 1 calc R . .
H30B H -0.5755 -0.0228 0.2742 0.088 Uiso 1 1 calc R . .
C31 C -0.6811(6) 0.0390(4) 0.3028(4) 0.066(2) Uani 1 1 d . . .
C32 C -0.8158(6) 0.1162(3) 0.2754(5) 0.083(2) Uani 1 1 d . . .
H32A H -0.8149 0.1347 0.3258 0.100 Uiso 1 1 calc R . .
H32B H -0.8761 0.0880 0.2701 0.100 Uiso 1 1 calc R . .
C33 C -0.8445(6) 0.1575(4) 0.2103(5) 0.085(3) Uani 1 1 d . . .
H33A H -0.8385 0.1401 0.1601 0.102 Uiso 1 1 calc R . .
H33B H -0.7890 0.1878 0.2184 0.102 Uiso 1 1 calc R . .
C34 C -0.9651(7) 0.1801(3) 0.2074(6) 0.079(2) Uani 1 1 d . . .
C35 C -1.0591(7) 0.1674(4) 0.1535(6) 0.093(3) Uani 1 1 d . . .
H35 H -1.0580 0.1446 0.1099 0.111 Uiso 1 1 calc R . .
C36 C -1.0043(7) 0.2158(4) 0.2643(6) 0.083(3) Uani 1 1 d . . .
C37 C -1.1254(8) 0.2219(4) 0.2401(7) 0.094(3) Uani 1 1 d . . .
C38 C -1.1911(12) 0.2546(5) 0.2843(9) 0.137(5) Uani 1 1 d . . .
H38 H -1.2710 0.2581 0.2682 0.164 Uiso 1 1 calc R . .
C39 C -1.1394(15) 0.2809(6) 0.3497(9) 0.153(7) Uani 1 1 d . . .
H39 H -1.1830 0.3025 0.3789 0.183 Uiso 1 1 calc R . .
C40 C -1.0194(15) 0.2756(5) 0.3737(7) 0.143(5) Uani 1 1 d . . .
H40 H -0.9842 0.2945 0.4186 0.172 Uiso 1 1 calc R . .
C41 C -0.9489(10) 0.2420(4) 0.3315(7) 0.107(3) Uani 1 1 d . . .
H41 H -0.8694 0.2380 0.3487 0.128 Uiso 1 1 calc R . .
C42 C -0.6056(11) 0.3412(7) 0.5553(7) 0.129(4) Uani 1 1 d . . .
S1 S -0.4884(2) 0.33679(19) 0.63247(19) 0.1509(15) Uani 1 1 d . . .
F1 F -0.6802(7) 0.3008(4) 0.5687(5) 0.208(4) Uani 1 1 d . . .
F2 F -0.5801(7) 0.3317(3) 0.4860(4) 0.177(3) Uani 1 1 d . . .
F3 F -0.6598(8) 0.3875(4) 0.5555(6) 0.209(4) Uani 1 1 d . . .
C43 C -0.5104(15) 0.1855(8) 0.4375(11) 0.316(14) Uiso 1 1 d D . .
O9 O -0.514(2) 0.1574(9) 0.5126(13) 0.232(10) Uiso 0.50 1 d PD A 1
C44 C -0.611(3) 0.2048(13) 0.3946(18) 0.228(16) Uiso 0.50 1 d PD A 1
H44A H -0.6757 0.1866 0.4116 0.342 Uiso 0.50 1 calc PR A 1
H44B H -0.6112 0.1973 0.3395 0.342 Uiso 0.50 1 calc PR A 1
H44C H -0.6163 0.2441 0.4025 0.342 Uiso 0.50 1 calc PR A 1
C45 C -0.410(2) 0.2067(11) 0.4243(15) 0.167(10) Uiso 0.50 1 d PD A 1
H45A H -0.3469 0.1906 0.4607 0.250 Uiso 0.50 1 calc PR A 1
H45B H -0.4099 0.2462 0.4318 0.250 Uiso 0.50 1 calc PR A 1
H45C H -0.3993 0.1985 0.3711 0.250 Uiso 0.50 1 calc PR A 1
O9' O -0.4128(16) 0.1491(9) 0.4410(12) 0.208(8) Uiso 0.50 1 d PD A 2
C44' C -0.606(2) 0.1753(11) 0.4704(17) 0.163(10) Uiso 0.50 1 d PD A 2
H44D H -0.5893 0.1471 0.5102 0.245 Uiso 0.50 1 calc PR A 2
H44E H -0.6684 0.1629 0.4302 0.245 Uiso 0.50 1 calc PR A 2
H44F H -0.6297 0.2087 0.4941 0.245 Uiso 0.50 1 calc PR A 2
C45' C -0.528(3) 0.2248(13) 0.378(2) 0.28(2) Uiso 0.50 1 d PD A 2
H45D H -0.4562 0.2312 0.3589 0.413 Uiso 0.50 1 calc PR A 2
H45E H -0.5538 0.2588 0.3987 0.413 Uiso 0.50 1 calc PR A 2
H45F H -0.5856 0.2117 0.3357 0.413 Uiso 0.50 1 calc PR A 2
O6' O -0.4665(16) 0.2671(8) 0.6283(11) 0.164(6) Uiso 0.50 1 d P . .
O8' O -0.3947(13) 0.3575(8) 0.6077(9) 0.134(5) Uiso 0.50 1 d P . .
O7' O -0.5333(13) 0.3346(7) 0.7042(10) 0.114(5) Uiso 0.50 1 d P . .
H5 H -0.653(6) 0.106(3) 0.267(5) 0.09(3) Uiso 1 1 d . . .
H4 H -0.147(6) -0.040(3) 0.575(4) 0.06(2) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -1.0185 7.2310 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
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 88.4(3) . . ?
C2 Re1 C1 88.1(3) . . ?
C3 Re1 C1 88.7(3) . . ?
C2 Re1 N2 173.8(2) . . ?
C3 Re1 N2 97.2(3) . . ?
C1 Re1 N2 94.5(3) . . ?
C2 Re1 N1 98.9(3) . . ?
C3 Re1 N1 172.5(3) . . ?
C1 Re1 N1 93.0(2) . . ?
N2 Re1 N1 75.4(2) . . ?
C2 Re1 N3 92.0(3) . . ?
C3 Re1 N3 95.6(2) . . ?
C1 Re1 N3 175.7(2) . . ?
N2 Re1 N3 84.99(19) . . ?
N1 Re1 N3 82.75(19) . . ?
O6' O6 S1 88.6(15) . . ?
O6' O6 O8' 151(2) . . ?
S1 O6 O8' 63.2(11) . . ?
O7' O7 S1 79(2) . . ?
O8' O8 S1 46.6(9) . . ?
C4 N1 C8 118.8(6) . . ?
C4 N1 Re1 125.8(6) . . ?
C8 N1 Re1 115.4(4) . . ?
C13 N2 C9 116.9(6) . . ?
C13 N2 Re1 127.2(5) . . ?
C9 N2 Re1 115.9(5) . . ?
C20 N3 C24 117.3(6) . . ?
C20 N3 Re1 119.2(5) . . ?
C24 N3 Re1 123.5(4) . . ?
C25 N4 C26 120.1(6) . . ?
C31 N5 C32 122.1(7) . . ?
C35 N6 C37 109.1(8) . . ?
O1 C1 Re1 178.6(7) . . ?
O2 C2 Re1 179.6(8) . . ?
O3 C3 Re1 176.8(7) . . ?
N1 C4 C5 123.5(9) . . ?
C6 C5 C4 118.2(8) . . ?
C6 C5 C16 122.4(9) . . ?
C4 C5 C16 119.4(10) . . ?
C5 C6 C7 120.2(7) . . ?
C5 C6 C17 121.9(10) . . ?
C7 C6 C17 117.9(11) . . ?
C8 C7 C6 116.8(9) . . ?
C8 C7 C14 117.6(9) . . ?
C6 C7 C14 125.7(8) . . ?
N1 C8 C7 122.6(8) . . ?
N1 C8 C9 117.2(6) . . ?
C7 C8 C9 120.2(8) . . ?
N2 C9 C10 122.2(7) . . ?
N2 C9 C8 116.1(7) . . ?
C10 C9 C8 121.7(7) . . ?
C9 C10 C11 118.5(7) . . ?
C9 C10 C15 115.3(9) . . ?
C11 C10 C15 126.2(9) . . ?
C12 C11 C10 118.0(8) . . ?
C12 C11 C18 123.3(8) . . ?
C10 C11 C18 118.7(8) . . ?
C11 C12 C13 120.0(7) . . ?
C11 C12 C19 122.3(8) . . ?
C13 C12 C19 117.6(8) . . ?
N2 C13 C12 124.4(7) . . ?
C15 C14 C7 120.6(9) . . ?
C14 C15 C10 124.5(10) . . ?
N3 C20 C21 123.3(7) . . ?
C20 C21 C22 119.0(7) . . ?
C21 C22 C23 119.2(7) . . ?
C24 C23 C22 118.4(6) . . ?
C24 C23 C25 123.9(6) . . ?
C22 C23 C25 117.6(6) . . ?
N3 C24 C23 122.7(6) . . ?
O4 C25 N4 123.0(7) . . ?
O4 C25 C23 118.9(6) . . ?
N4 C25 C23 118.2(6) . . ?
N4 C26 C27 112.8(6) . . ?
C26 C27 C28 112.5(6) . . ?
C29 C28 C27 113.2(6) . . ?
C28 C29 C30 115.1(6) . . ?
C31 C30 C29 111.7(6) . . ?
O5 C31 N5 121.4(7) . . ?
O5 C31 C30 119.8(8) . . ?
N5 C31 C30 118.8(7) . . ?
N5 C32 C33 112.6(6) . . ?
C32 C33 C34 111.1(6) . . ?
C35 C34 C36 106.8(8) . . ?
C35 C34 C33 126.3(9) . . ?
C36 C34 C33 126.8(9) . . ?
C34 C35 N6 110.6(9) . . ?
C41 C36 C37 120.4(10) . . ?
C41 C36 C34 133.4(9) . . ?
C37 C36 C34 106.2(9) . . ?
N6 C37 C38 132.2(11) . . ?
N6 C37 C36 107.3(8) . . ?
C38 C37 C36 120.5(12) . . ?
C39 C38 C37 120.3(14) . . ?
C38 C39 C40 119.6(14) . . ?
C39 C40 C41 122.2(14) . . ?
C36 C41 C40 116.9(11) . . ?
F3 C42 F2 110.2(12) . . ?
F3 C42 F1 107.1(12) . . ?
F2 C42 F1 106.2(12) . . ?
F3 C42 S1 112.2(11) . . ?
F2 C42 S1 114.6(9) . . ?
F1 C42 S1 105.9(9) . . ?
O6 S1 O8' 59.2(9) . . ?
O6 S1 O7 136.4(9) . . ?
O8' S1 O7 115.6(10) . . ?
O6 S1 O7' 123.6(11) . . ?
O8' S1 O7' 137.0(10) . . ?
O7 S1 O7' 27.9(8) . . ?
O6 S1 O6' 43.6(9) . . ?
O8' S1 O6' 102.7(9) . . ?
O7 S1 O6' 120.9(10) . . ?
O7' S1 O6' 94.6(10) . . ?
O6 S1 C42 112.7(9) . . ?
O8' S1 C42 108.5(8) . . ?
O7 S1 C42 109.6(7) . . ?
O7' S1 C42 107.8(8) . . ?
O6' S1 C42 97.7(8) . . ?
O6 S1 O8 105.3(10) . . ?
O8' S1 O8 46.7(8) . . ?
O7 S1 O8 88.5(9) . . ?
O7' S1 O8 116.2(9) . . ?
O6' S1 O8 147.0(9) . . ?
C42 S1 O8 84.6(8) . . ?
C45 C43 C44' 161.8(19) . . ?
C45 C43 C44 119(3) . . ?
C44' C43 C44 65.8(12) . . ?
C45 C43 C45' 68.9(14) . . ?
C44' C43 C45' 114(2) . . ?
C44 C43 C45' 50(2) . . ?
C45 C43 O9' 61.6(13) . . ?
C44' C43 O9' 125.3(18) . . ?
C44 C43 O9' 147.3(19) . . ?
C45' C43 O9' 118.1(14) . . ?
C45 C43 O9 118.8(17) . . ?
C44' C43 O9 53.3(12) . . ?
C44 C43 O9 119.1(14) . . ?
C45' C43 O9 161(2) . . ?
O9' C43 O9 79.6(15) . . ?
O6 O6' S1 47.8(11) . . ?
O6 O8' S1 57.6(10) . . ?
O6 O8' O8 142.8(18) . . ?
S1 O8' O8 86.7(13) . . ?
O7 O7' S1 73(2) . . ?
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 1.901(9) . ?
Re1 C3 1.920(8) . ?
Re1 C1 1.922(9) . ?
Re1 N2 2.167(6) . ?
Re1 N1 2.171(5) . ?
Re1 N3 2.229(5) . ?
O1 C1 1.141(8) . ?
O2 C2 1.167(9) . ?
O3 C3 1.161(8) . ?
O4 C25 1.216(8) . ?
O5 C31 1.249(8) . ?
O6 O6' 1.17(2) . ?
O6 S1 1.260(16) . ?
O6 O8' 1.28(2) . ?
O7 O7' 0.673(19) . ?
O7 S1 1.379(13) . ?
O8 O8' 1.33(2) . ?
O8 S1 1.829(19) . ?
N1 C4 1.338(9) . ?
N1 C8 1.351(9) . ?
N2 C13 1.344(8) . ?
N2 C9 1.360(8) . ?
N3 C20 1.340(8) . ?
N3 C24 1.348(8) . ?
N4 C25 1.322(9) . ?
N4 C26 1.467(8) . ?
N5 C31 1.312(9) . ?
N5 C32 1.463(9) . ?
N6 C35 1.349(10) . ?
N6 C37 1.364(12) . ?
C4 C5 1.403(11) . ?
C5 C6 1.374(13) . ?
C5 C16 1.488(12) . ?
C6 C7 1.432(13) . ?
C6 C17 1.544(10) . ?
C7 C8 1.416(10) . ?
C7 C14 1.434(13) . ?
C8 C9 1.435(10) . ?
C9 C10 1.400(11) . ?
C10 C11 1.427(11) . ?
C10 C15 1.438(11) . ?
C11 C12 1.362(11) . ?
C11 C18 1.505(11) . ?
C12 C13 1.365(10) . ?
C12 C19 1.509(10) . ?
C14 C15 1.340(13) . ?
C20 C21 1.362(10) . ?
C21 C22 1.370(10) . ?
C22 C23 1.386(9) . ?
C23 C24 1.376(9) . ?
C23 C25 1.495(9) . ?
C26 C27 1.482(9) . ?
C27 C28 1.522(10) . ?
C28 C29 1.499(9) . ?
C29 C30 1.506(10) . ?
C30 C31 1.504(10) . ?
C32 C33 1.492(10) . ?
C33 C34 1.500(10) . ?
C34 C35 1.346(11) . ?
C34 C36 1.428(11) . ?
C36 C41 1.377(12) . ?
C36 C37 1.412(11) . ?
C37 C38 1.405(14) . ?
C38 C39 1.339(17) . ?
C39 C40 1.397(17) . ?
C40 C41 1.430(14) . ?
C42 F3 1.282(14) . ?
C42 F2 1.291(12) . ?
C42 F1 1.349(13) . ?
C42 S1 1.741(13) . ?
S1 O8' 1.332(16) . ?
S1 O7' 1.412(16) . ?
S1 O6' 1.70(2) . ?
C43 C45 1.334(17) . ?
C43 C44' 1.355(17) . ?
C43 C44 1.357(19) . ?
C43 C45' 1.378(19) . ?
C43 O9' 1.43(2) . ?
C43 O9 1.46(2) . ?
