#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:40:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179198 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/36/4313674.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_4313674
loop_
_publ_author_name
'Shih-Sheng Sun'
'Alistair J. Lees'
'Peter Y. Zavalij'
_publ_section_title
;
 Highly Sensitive Luminescent Metal-Complex Receptors for Anions through
 Charge-Assisted Amide Hydrogen Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3445
_journal_page_last               3453
_journal_paper_doi               10.1021/ic0206589
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
;
Re  1+ (C O)3 (C18 H24 N2) (C12 H10 N2 O), (P F6), (C H2 Cl2)1.5
;
_chemical_formula_sum            'C34.5 H37 Cl3 F6 N4 O4 P Re'
_chemical_formula_weight         1009.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.819(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.497(2)
_cell_length_b                   11.340(2)
_cell_length_c                   29.672(6)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.326
_cell_measurement_theta_min      4.525
_cell_volume                     4199.9(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20097
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        -10.02
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  0.6399
_exptl_absorpt_correction_T_min  0.4301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SAINT
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.968
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6672
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.05P)²], P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                3458
_reflns_number_total             6672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206589_1.cif
_cod_data_source_block           structure-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4199.8(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4313674
loop_
_symmetry_equiv_pos_as_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'
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 0.79670(4) 1.01173(3) 0.202861(14) 0.05680(15) Uani 1 1 d . . .
C1 C 0.8842(12) 1.1236(11) 0.2346(4) 0.092(2) Uani 1 1 d . . .
O1 O 0.9367(8) 1.1909(7) 0.2557(3) 0.092(2) Uani 1 1 d . . .
C2 C 0.6839(10) 1.1303(10) 0.2012(3) 0.067(3) Uani 1 1 d . . .
O2 O 0.6148(7) 1.1942(7) 0.2015(3) 0.098(3) Uani 1 1 d . . .
C3 C 0.7471(11) 0.9578(10) 0.2569(4) 0.088(2) Uani 1 1 d . . .
O3 O 0.7187(7) 0.9200(7) 0.2916(3) 0.088(2) Uani 1 1 d . . .
N1A N 0.7133(7) 0.8693(7) 0.1665(3) 0.053(2) Uani 1 1 d . . .
C2A C 0.6099(10) 0.8729(9) 0.1508(4) 0.070(4) Uani 1 1 d . . .
H2A H 0.5719 0.9428 0.1536 0.084 Uiso 1 1 calc R . .
C3A C 0.5594(10) 0.7794(11) 0.1310(4) 0.078(4) Uani 1 1 d . . .
H3A H 0.4886 0.7875 0.1203 0.094 Uiso 1 1 calc R . .
C4A C 0.6101(9) 0.6729(9) 0.1264(4) 0.061(3) Uani 1 1 d . . .
C5A C 0.7144(9) 0.6685(9) 0.1432(3) 0.057(3) Uani 1 1 d . . .
H5A H 0.7517 0.5979 0.1408 0.068 Uiso 1 1 calc R . .
C6A C 0.7672(9) 0.7637(8) 0.1635(3) 0.056(3) Uani 1 1 d . . .
C7A C 0.5539(7) 0.5705(8) 0.1038(3) 0.090(4) Uani 1 1 d D . .
C8A C 0.4606(11) 0.5389(16) 0.1346(5) 0.153(11) Uani 0.747(16) 1 d PDU . .
H8A1 H 0.4892 0.5027 0.1618 0.229 Uiso 0.747(16) 1 calc PR . .
H8A2 H 0.4124 0.4851 0.1190 0.229 Uiso 0.747(16) 1 calc PR . .
H8A3 H 0.4227 0.6094 0.1419 0.229 Uiso 0.747(16) 1 calc PR . .
C9A C 0.6293(12) 0.4625(12) 0.0986(7) 0.156(11) Uani 0.747(16) 1 d PDU . .
H9A1 H 0.6847 0.4826 0.0787 0.234 Uiso 0.747(16) 1 calc PR . .
H9A2 H 0.5887 0.3971 0.0863 0.234 Uiso 0.747(16) 1 calc PR . .
H9A3 H 0.6610 0.4411 0.1276 0.234 Uiso 0.747(16) 1 calc PR . .
C10A C 0.5077(15) 0.6086(17) 0.0561(4) 0.140(10) Uani 0.747(16) 1 d PDU . .
H10D H 0.4673 0.6801 0.0587 0.210 Uiso 0.747(16) 1 calc PR . .
H10E H 0.4618 0.5475 0.0437 0.210 Uiso 0.747(16) 1 calc PR . .
H10F H 0.5655 0.6215 0.0366 0.210 Uiso 0.747(16) 1 calc PR . .
C11A C 0.582(3) 0.462(2) 0.1345(10) 0.11(2) Uani 0.253(16) 1 d PDU . .
H13A H 0.5956 0.3948 0.1160 0.168 Uiso 0.253(16) 1 calc PR . .
H14A H 0.5234 0.4454 0.1531 0.168 Uiso 0.253(16) 1 calc PR . .
H15A H 0.6450 0.4793 0.1533 0.168 Uiso 0.253(16) 1 calc PR . .
C12A C 0.4304(11) 0.585(4) 0.0972(12) 0.18(4) Uani 0.253(16) 1 d PDU . .
H16A H 0.4121 0.6669 0.0988 0.269 Uiso 0.253(16) 1 calc PR . .
H17A H 0.3961 0.5425 0.1205 0.269 Uiso 0.253(16) 1 calc PR . .
H18A H 0.4069 0.5539 0.0683 0.269 Uiso 0.253(16) 1 calc PR . .
C13A C 0.604(3) 0.553(4) 0.0570(6) 0.13(3) Uani 0.253(16) 1 d PDU . .
H19A H 0.6732 0.5177 0.0612 0.202 Uiso 0.253(16) 1 calc PR . .
H20A H 0.6105 0.6286 0.0426 0.202 Uiso 0.253(16) 1 calc PR . .
H21A H 0.5581 0.5032 0.0384 0.202 Uiso 0.253(16) 1 calc PR . .
N1B N 0.9115(7) 0.8674(7) 0.2002(3) 0.053(2) Uani 1 1 d . . .
C2B C 1.0114(10) 0.8724(10) 0.2168(4) 0.070(4) Uani 1 1 d . . .
H2B H 1.0366 0.9444 0.2279 0.085 Uiso 1 1 calc R . .
C3B C 1.0805(10) 0.7785(10) 0.2187(4) 0.072(4) Uani 1 1 d . . .
H3B H 1.1491 0.7869 0.2319 0.087 Uiso 1 1 calc R . .
C4B C 1.0473(10) 0.6718(9) 0.2011(4) 0.064(3) Uani 1 1 d . . .
C5B C 0.9430(9) 0.6664(9) 0.1817(3) 0.056(3) Uani 1 1 d . . .
H5B H 0.9178 0.5967 0.1685 0.067 Uiso 1 1 calc R . .
C6B C 0.8785(9) 0.7631(9) 0.1822(3) 0.049(3) Uani 1 1 d . . .
C7B C 1.1213(11) 0.5616(11) 0.2031(4) 0.084(4) Uani 1 1 d . . .
C8B C 1.1220(13) 0.5037(12) 0.1549(5) 0.149(7) Uani 1 1 d . . .
H8B1 H 1.0589 0.4563 0.1499 0.224 Uiso 1 1 calc R . .
H8B2 H 1.1845 0.4550 0.1530 0.224 Uiso 1 1 calc R . .
H8B3 H 1.1231 0.5645 0.1324 0.224 Uiso 1 1 calc R . .
C9B C 1.0749(13) 0.4771(11) 0.2380(6) 0.152(7) Uani 1 1 d . . .
H9B1 H 1.0442 0.5222 0.2615 0.229 Uiso 1 1 calc R . .
H9B2 H 1.1311 0.4279 0.2507 0.229 Uiso 1 1 calc R . .
H9B3 H 1.0205 0.4287 0.2234 0.229 Uiso 1 1 calc R . .
C10B C 1.2352(11) 0.5911(13) 0.2177(5) 0.121(5) Uani 1 1 d . . .
H12A H 1.2384 0.6152 0.2487 0.181 Uiso 1 1 calc R . .
H12B H 1.2603 0.6541 0.1993 0.181 Uiso 1 1 calc R . .
H12D H 1.2795 0.5228 0.2142 0.181 Uiso 1 1 calc R . .
N1C N 0.8540(7) 1.0722(7) 0.1370(3) 0.056(2) Uani 1 1 d . . .
C2C C 0.8942(10) 1.0036(9) 0.1066(4) 0.075(3) Uani 1 1 d . . .
H2C H 0.9005 0.9240 0.1138 0.090 Uiso 1 1 calc R . .
C3C C 0.9277(11) 1.0373(10) 0.0657(4) 0.093(4) Uani 1 1 d . . .
H3C H 0.9522 0.9820 0.0454 0.111 Uiso 1 1 calc R . .
C4C C 0.9243(10) 1.1540(10) 0.0551(4) 0.077(4) Uani 1 1 d . . .
H4C H 0.9497 1.1804 0.0279 0.092 Uiso 1 1 calc R . .
C5C C 0.8839(10) 1.2312(9) 0.0844(4) 0.064(3) Uani 1 1 d . . .
C6C C 0.8521(9) 1.1886(9) 0.1253(3) 0.063(3) Uani 1 1 d . . .
H6C H 0.8279 1.2425 0.1461 0.076 Uiso 1 1 calc R . .
C7C C 0.8773(9) 1.3630(9) 0.0763(4) 0.063(3) Uani 1 1 d . . .
O8C O 0.8759(7) 1.4286(6) 0.1088(2) 0.081(3) Uani 1 1 d . . .
N9C N 0.8693(8) 1.3963(7) 0.0340(3) 0.069(3) Uani 1 1 d . . .
H9C H 0.8730 1.3417 0.0140 0.083 Uiso 1 1 calc R . .
C10C C 0.8553(10) 1.5130(10) 0.0178(4) 0.078(4) Uani 1 1 d . . .
C11C C 0.8884(12) 1.6111(11) 0.0416(4) 0.102(5) Uani 1 1 d . . .
H11C H 0.9266 1.6047 0.0692 0.123 Uiso 1 1 calc R . .
C12C C 0.8625(15) 1.7222(12) 0.0226(5) 0.133(7) Uani 1 1 d . . .
H12C H 0.8806 1.7902 0.0388 0.160 Uiso 1 1 calc R . .
C13C C 0.8106(14) 1.7320(13) -0.0195(6) 0.132(7) Uani 1 1 d . . .
H13C H 0.7903 1.8058 -0.0306 0.158 Uiso 1 1 calc R . .
C14C C 0.7900(16) 1.6372(13) -0.0439(6) 0.149(8) Uani 1 1 d . . .
H14C H 0.7616 1.6439 -0.0734 0.179 Uiso 1 1 calc R . .
C15C C 0.8111(13) 1.5262(11) -0.0251(5) 0.121(6) Uani 1 1 d . . .
H15C H 0.7947 1.4593 -0.0422 0.146 Uiso 1 1 calc R . .
P1 P 0.2035(4) 0.8404(4) 0.07767(17) 0.1148(15) Uani 1 1 d . . .
F1 F 0.1717(9) 0.9519(8) 0.0498(4) 0.166(4) Uani 1 1 d . . .
F2 F 0.2442(12) 0.7851(9) 0.0340(4) 0.218(6) Uani 1 1 d . . .
F3 F 0.3121(10) 0.8930(11) 0.0900(5) 0.233(6) Uani 1 1 d . . .
F4 F 0.2320(13) 0.7363(13) 0.1067(5) 0.271(7) Uani 1 1 d . . .
F5 F 0.1482(11) 0.8865(11) 0.1180(4) 0.218(6) Uani 1 1 d . . .
F6 F 0.1001(11) 0.7805(10) 0.0612(5) 0.226(6) Uani 1 1 d . . .
C1S C 0.2384(8) 0.1312(17) 0.1393(7) 0.271(14) Uani 1 1 d D . .
H1S1 H 0.2578 0.0494 0.1448 0.325 Uiso 1 1 calc R . .
H1S2 H 0.2234 0.1414 0.1071 0.325 Uiso 1 1 calc R . .
Cl1S Cl 0.1249(5) 0.1668(5) 0.1686(2) 0.200(3) Uani 1 1 d D . .
Cl2S Cl 0.3438(5) 0.2228(6) 0.1574(2) 0.207(3) Uani 1 1 d D . .
C2S C 0.5826(16) 0.1260(16) 0.0738(6) 0.098(10) Uani 0.50 1 d PD . .
H2S1 H 0.5665 0.1024 0.1041 0.118 Uiso 0.50 1 calc PR . .
H2S2 H 0.6345 0.1896 0.0753 0.118 Uiso 0.50 1 calc PR . .
Cl3S Cl 0.4679(15) 0.1662(18) 0.0426(9) 0.492(18) Uani 0.50 1 d PD . .
Cl4S Cl 0.6288(12) 0.0062(17) 0.0426(5) 0.436(18) Uani 0.50 1 d PD . .
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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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'
F F 0.0171 0.0103 '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'
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
C3 Re1 C1 90.0(6) . . ?
C3 Re1 C2 88.7(5) . . ?
C1 Re1 C2 87.2(5) . . ?
C3 Re1 N1A 90.6(4) . . ?
C1 Re1 N1A 173.0(5) . . ?
C2 Re1 N1A 99.8(4) . . ?
C3 Re1 N1B 91.9(4) . . ?
C1 Re1 N1B 98.9(5) . . ?
C2 Re1 N1B 173.9(4) . . ?
N1A Re1 N1B 74.1(3) . . ?
C3 Re1 N1C 178.4(4) . . ?
C1 Re1 N1C 91.6(4) . . ?
C2 Re1 N1C 91.6(4) . . ?
N1A Re1 N1C 87.8(3) . . ?
N1B Re1 N1C 87.6(3) . . ?
O1 C1 Re1 177.4(12) . . ?
O2 C2 Re1 175.8(10) . . ?
O3 C3 Re1 177.3(12) . . ?
C2A N1A C6A 117.7(9) . . ?
C2A N1A Re1 125.0(7) . . ?
C6A N1A Re1 116.9(7) . . ?
C3A C2A N1A 122.9(10) . . ?
C3A C2A H2A 118.5 . . ?
N1A C2A H2A 118.5 . . ?
C2A C3A C4A 121.7(12) . . ?
C2A C3A H3A 119.2 . . ?
C4A C3A H3A 119.2 . . ?
C5A C4A C3A 115.5(10) . . ?
C5A C4A C7A 123.3(9) . . ?
C3A C4A C7A 121.2(10) . . ?
C4A C5A C6A 123.4(10) . . ?
C4A C5A H5A 118.3 . . ?
C6A C5A H5A 118.3 . . ?
N1A C6A C5A 118.8(10) . . ?
N1A C6A C6B 115.8(9) . . ?
C5A C6A C6B 125.5(9) . . ?
C4A C7A C12A 114.6(18) . . ?
C4A C7A C8A 105.3(9) . . ?
C12A C7A C8A 48.0(13) . . ?
C4A C7A C9A 112.4(9) . . ?
C12A C7A C9A 132.2(19) . . ?
C8A C7A C9A 110.6(9) . . ?
C4A C7A C11A 105.1(14) . . ?
C12A C7A C11A 110.6(11) . . ?
C8A C7A C11A 68.4(13) . . ?
C9A C7A C11A 47.0(13) . . ?
C4A C7A C13A 107.2(18) . . ?
C12A C7A C13A 109.7(11) . . ?
C8A C7A C13A 146.6(18) . . ?
C9A C7A C13A 62.9(14) . . ?
C11A C7A C13A 109.4(11) . . ?
C4A C7A C10A 109.6(10) . . ?
C12A C7A C10A 62.4(13) . . ?
C8A C7A C10A 109.9(9) . . ?
C9A C7A C10A 109.0(9) . . ?
C11A C7A C10A 144.0(15) . . ?
C13A C7A C10A 51.3(12) . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7A C11A H13A 109.5 . . ?
C7A C11A H14A 109.5 . . ?
H13A C11A H14A 109.5 . . ?
C7A C11A H15A 109.5 . . ?
H13A C11A H15A 109.5 . . ?
H14A C11A H15A 109.5 . . ?
C7A C12A H16A 109.5 . . ?
C7A C12A H17A 109.5 . . ?
H16A C12A H17A 109.5 . . ?
C7A C12A H18A 109.5 . . ?
H16A C12A H18A 109.5 . . ?
H17A C12A H18A 109.5 . . ?
C7A C13A H19A 109.5 . . ?
C7A C13A H20A 109.5 . . ?
H19A C13A H20A 109.5 . . ?
C7A C13A H21A 109.5 . . ?
H19A C13A H21A 109.5 . . ?
H20A C13A H21A 109.5 . . ?
C2B N1B C6B 116.6(9) . . ?
C2B N1B Re1 124.5(7) . . ?
C6B N1B Re1 118.8(7) . . ?
N1B C2B C3B 124.4(11) . . ?
N1B C2B H2B 117.8 . . ?
C3B C2B H2B 117.8 . . ?
C2B C3B C4B 119.4(11) . . ?
C2B C3B H3B 120.3 . . ?
C4B C3B H3B 120.3 . . ?
C3B C4B C5B 116.9(10) . . ?
C3B C4B C7B 121.7(11) . . ?
C5B C4B C7B 121.4(10) . . ?
C6B C5B C4B 120.0(10) . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
N1B C6B C5B 122.6(10) . . ?
N1B C6B C6A 114.1(9) . . ?
C5B C6B C6A 123.3(10) . . ?
C10B C7B C9B 109.1(12) . . ?
C10B C7B C4B 112.7(11) . . ?
C9B C7B C4B 106.4(10) . . ?
C10B C7B C8B 107.8(12) . . ?
C9B C7B C8B 111.6(12) . . ?
C4B C7B C8B 109.2(10) . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7B C10B H12A 109.5 . . ?
C7B C10B H12B 109.5 . . ?
H12A C10B H12B 109.5 . . ?
C7B C10B H12D 109.5 . . ?
H12A C10B H12D 109.5 . . ?
H12B C10B H12D 109.5 . . ?
C2C N1C C6C 113.8(9) . . ?
C2C N1C Re1 124.9(7) . . ?
C6C N1C Re1 121.3(7) . . ?
N1C C2C C3C 126.4(10) . . ?
N1C C2C H2C 116.8 . . ?
C3C C2C H2C 116.8 . . ?
C2C C3C C4C 118.2(11) . . ?
C2C C3C H3C 120.9 . . ?
C4C C3C H3C 120.9 . . ?
C5C C4C C3C 119.3(11) . . ?
C5C C4C H4C 120.3 . . ?
C3C C4C H4C 120.3 . . ?
C4C C5C C6C 118.2(10) . . ?
C4C C5C C7C 123.8(10) . . ?
C6C C5C C7C 117.9(9) . . ?
N1C C6C C5C 123.9(9) . . ?
N1C C6C H6C 118.0 . . ?
C5C C6C H6C 118.0 . . ?
O8C C7C N9C 125.3(10) . . ?
O8C C7C C5C 118.7(10) . . ?
N9C C7C C5C 115.9(9) . . ?
C7C N9C C10C 126.6(9) . . ?
C7C N9C H9C 116.7 . . ?
C10C N9C H9C 116.7 . . ?
C15C C10C C11C 119.2(12) . . ?
C15C C10C N9C 117.0(11) . . ?
C11C C10C N9C 123.7(11) . . ?
C10C C11C C12C 117.5(13) . . ?
C10C C11C H11C 121.3 . . ?
C12C C11C H11C 121.3 . . ?
C13C C12C C11C 121.3(14) . . ?
C13C C12C H12C 119.3 . . ?
C11C C12C H12C 119.3 . . ?
C14C C13C C12C 120.1(15) . . ?
C14C C13C H13C 119.9 . . ?
C12C C13C H13C 119.9 . . ?
C13C C14C C15C 119.3(16) . . ?
C13C C14C H14C 120.3 . . ?
C15C C14C H14C 120.3 . . ?
C10C C15C C14C 121.9(13) . . ?
C10C C15C H15C 119.0 . . ?
C14C C15C H15C 119.0 . . ?
F4 P1 F5 85.4(8) . . ?
F4 P1 F3 89.2(8) . . ?
F5 P1 F3 96.4(8) . . ?
F4 P1 F6 90.4(8) . . ?
F5 P1 F6 89.7(9) . . ?
F3 P1 F6 173.8(9) . . ?
F4 P1 F2 94.8(8) . . ?
F5 P1 F2 171.6(9) . . ?
F3 P1 F2 92.0(8) . . ?
F6 P1 F2 81.9(8) . . ?
F4 P1 F1 176.9(8) . . ?
F5 P1 F1 91.5(7) . . ?
F3 P1 F1 90.6(7) . . ?
F6 P1 F1 90.1(6) . . ?
F2 P1 F1 88.3(6) . . ?
Cl2S C1S Cl1S 109.1(8) . . ?
Cl2S C1S H1S1 109.9 . . ?
Cl1S C1S H1S1 109.9 . . ?
Cl2S C1S H1S2 109.9 . . ?
Cl1S C1S H1S2 109.9 . . ?
H1S1 C1S H1S2 108.3 . . ?
Cl3S C2S Cl4S 102.0(9) . . ?
Cl3S C2S H2S1 111.4 . . ?
Cl4S C2S H2S1 111.4 . . ?
Cl3S C2S H2S2 111.4 . . ?
Cl4S C2S H2S2 111.4 . . ?
H2S1 C2S H2S2 109.2 . . ?
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 C3 1.852(13) . ?
Re1 C1 1.895(13) . ?
Re1 C2 1.947(12) . ?
Re1 N1A 2.179(8) . ?
Re1 N1B 2.180(8) . ?
Re1 N1C 2.224(8) . ?
C1 O1 1.168(13) . ?
C2 O2 1.127(12) . ?
C3 O3 1.185(13) . ?
N1A C2A 1.354(13) . ?
N1A C6A 1.379(12) . ?
C2A C3A 1.351(14) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.373(14) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.373(14) . ?
C4A C7A 1.500(13) . ?
C5A C6A 1.387(13) . ?
C5A H5A 0.9300 . ?
C6A C6B 1.472(14) . ?
C7A C12A 1.554(10) . ?
C7A C8A 1.557(10) . ?
C7A C9A 1.558(10) . ?
C7A C11A 1.560(11) . ?
C7A C13A 1.563(11) . ?
C7A C10A 1.563(10) . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A H13A 0.9600 . ?
C11A H14A 0.9600 . ?
C11A H15A 0.9600 . ?
C12A H16A 0.9600 . ?
C12A H17A 0.9600 . ?
C12A H18A 0.9600 . ?
C13A H19A 0.9600 . ?
C13A H20A 0.9600 . ?
C13A H21A 0.9600 . ?
N1B C2B 1.321(13) . ?
N1B C6B 1.354(11) . ?
C2B C3B 1.369(15) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.375(14) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.400(14) . ?
C4B C7B 1.554(15) . ?
C5B C6B 1.362(13) . ?
C5B H5B 0.9300 . ?
C7B C10B 1.504(17) . ?
C7B C9B 1.544(18) . ?
C7B C8B 1.574(17) . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B H12A 0.9600 . ?
C10B H12B 0.9600 . ?
C10B H12D 0.9600 . ?
N1C C2C 1.308(12) . ?
N1C C6C 1.364(11) . ?
C2C C3C 1.360(14) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.361(14) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.350(13) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.383(13) . ?
C5C C7C 1.515(14) . ?
C6C H6C 0.9300 . ?
C7C O8C 1.217(11) . ?
C7C N9C 1.311(12) . ?
N9C C10C 1.416(13) . ?
N9C H9C 0.8600 . ?
C10C C15C 1.372(15) . ?
C10C C11C 1.370(15) . ?
C11C C12C 1.411(17) . ?
C11C H11C 0.9300 . ?
C12C C13C 1.384(19) . ?
C12C H12C 0.9300 . ?
C13C C14C 1.315(18) . ?
C13C H13C 0.9300 . ?
C14C C15C 1.396(18) . ?
C14C H14C 0.9300 . ?
C15C H15C 0.9300 . ?
P1 F4 1.495(12) . ?
P1 F5 1.505(11) . ?
P1 F3 1.511(12) . ?
P1 F6 1.519(13) . ?
P1 F2 1.549(12) . ?
P1 F1 1.551(9) . ?
C1S Cl2S 1.742(10) . ?
C1S Cl1S 1.748(10) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C2S Cl3S 1.729(12) . ?
C2S Cl4S 1.756(11) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
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
N1A C6A C6B N1B 0.5(12) . . . . ?
C3B C4B C7B C10B -11.0(17) . . . . ?
C3B C4B C7B C8B -130.9(13) . . . . ?
C3B C4B C7B C9B 108.5(14) . . . . ?
C3A C4A C7A C10A 53.6(14) . . . . ?
C3A C4A C7A C8A -64.6(13) . . . . ?
C3A C4A C7A C9A 175.0(12) . . . . ?
C3A C4A C7A C11A -135.8(16) . . . . ?
C3A C4A C7A C12A -14.2(19) . . . . ?
C3A C4A C7A C13A 107.8(16) . . . . ?
C4C C5C C7C O8C -154.7(12) . . . . ?
C4C C5C C7C N9C 27.8(18) . . . . ?
C5C C7C N9C C10C 175.7(11) . . . . ?
C7C N9C C10C C11C 26.6(19) . . . . ?
