#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:02:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045848.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_7045848
loop_
_publ_author_name
'Chin, Colleen P.'
'Ren, YiXin'
'Berry, Joan'
'Knott, Stanley A.'
'McLauchlan, Craig C.'
'Szczepura, Lisa F.'
_publ_section_title
;
 Small molecule activation of nitriles coordinated to the
 [Re₆Se₈]²⁺ core: formation of oxazine,
 oxazoline and carboxamide complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4653
_journal_page_last               4660
_journal_paper_doi               10.1039/c7dt04907b
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C35 H84 N O P5 Re6 Se8, 2 (B F4)'
_chemical_formula_sum            'C35 H84 B2 F8 N O P5 Re6 Se8'
_chemical_formula_weight         2612.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-25 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0673(13)
_cell_length_b                   20.309(2)
_cell_length_c                   12.8377(14)
_cell_measurement_reflns_used    9343
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.45
_cell_volume                     3137.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'EnCIFer 1.5 (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2010)'
_diffrn_ambient_temperature      181(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.692
_exptl_absorpt_coefficient_mu    16.347
_exptl_absorpt_correction_T_max  0.4062
_exptl_absorpt_correction_T_min  0.1422
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7374
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.233
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0333P)²+8.8287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5856
_reflns_number_total             7374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04907b2.cif
_cod_data_source_block           cm63aas
_cod_depositor_comments
'Adding full bibliography for 7045848--7045849.cif.'
_cod_database_code               7045848
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.095
_shelx_estimated_absorpt_t_max   0.390
loop_
_space_group_symop_operation_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_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 0.60723(2) 0.93858(2) 0.46625(2) 0.03407(5) Uani 1 1 d . . . . .
Re2 Re 0.41439(2) 0.93247(2) 0.55206(2) 0.03392(5) Uani 1 1 d . . . . .
Re3 Re 0.42653(2) 0.98901(2) 0.36764(2) 0.03407(5) Uani 1 1 d . . . . .
Se1 Se 0.24732(4) 0.98344(3) 0.45557(4) 0.04052(13) Uani 1 1 d . . . . .
Se2 Se 0.45137(5) 0.86661(3) 0.39191(4) 0.03861(12) Uani 1 1 d . . . . .
Se3 Se 0.38620(5) 1.00453(3) 0.70765(4) 0.03990(13) Uani 1 1 d . . . . .
Se4 Se 0.59019(5) 0.88743(3) 0.64328(4) 0.04162(13) Uani 1 1 d . . . . .
P1 P 0.74850(17) 0.85754(9) 0.42238(16) 0.0422(5) Uani 0.8 1 d . . P A 1
C1 C 0.8935(6) 0.8856(4) 0.4412(7) 0.068(3) Uani 0.8 1 d . . P A 1
H1A H 0.9063 0.9051 0.5118 0.082 Uiso 0.8 1 calc R U P A 1
H1B H 0.9435 0.8472 0.4374 0.082 Uiso 0.8 1 calc R U P A 1
C2 C 0.9228(8) 0.9362(4) 0.3605(8) 0.080(3) Uani 0.8 1 d . . P A 1
H2A H 0.9092 0.9175 0.2904 0.121 Uiso 0.8 1 calc R U P A 1
H2B H 1.0014 0.9482 0.3724 0.121 Uiso 0.8 1 calc R U P A 1
H2C H 0.8767 0.9755 0.3668 0.121 Uiso 0.8 1 calc R U P A 1
C3 C 0.7567(7) 0.7831(4) 0.5039(7) 0.062(2) Uani 0.8 1 d . . P A 1
H3A H 0.8222 0.7573 0.4856 0.074 Uiso 0.8 1 calc R U P A 1
H3B H 0.7703 0.7969 0.5777 0.074 Uiso 0.8 1 calc R U P A 1
C4 C 0.6550(10) 0.7372(5) 0.4960(11) 0.107(5) Uani 0.8 1 d . . P A 1
H4A H 0.6720 0.6971 0.5366 0.160 Uiso 0.8 1 calc R U P A 1
H4B H 0.6366 0.7255 0.4227 0.160 Uiso 0.8 1 calc R U P A 1
H4C H 0.5916 0.7597 0.5236 0.160 Uiso 0.8 1 calc R U P A 1
C5 C 0.7345(7) 0.8269(4) 0.2905(6) 0.072(3) Uani 0.8 1 d . . P A 1
H5A H 0.6592 0.8080 0.2767 0.087 Uiso 0.8 1 calc R U P A 1
H5B H 0.7417 0.8642 0.2417 0.087 Uiso 0.8 1 calc R U P A 1
C6 C 0.8227(9) 0.7729(6) 0.2674(8) 0.110(4) Uani 0.8 1 d . . P A 1
H6A H 0.8372 0.7450 0.3292 0.165 Uiso 0.8 1 calc R U P A 1
H6B H 0.8919 0.7943 0.2503 0.165 Uiso 0.8 1 calc R U P A 1
H6C H 0.7942 0.7458 0.2083 0.165 Uiso 0.8 1 calc R U P A 1
N1 N 0.7261(17) 0.8583(8) 0.411(2) 0.084(9) Uani 0.2 1 d D U P A 2
O1 O 0.784(3) 0.7591(17) 0.344(3) 0.146(9) Uani 0.2 1 d D U P A 2
C40 C 0.8272(18) 0.8826(12) 0.367(2) 0.119(11) Uani 0.2 1 d D U P A 2
H40A H 0.8066 0.9105 0.3056 0.143 Uiso 0.2 1 calc R U P A 2
H40B H 0.8699 0.9099 0.4198 0.143 Uiso 0.2 1 calc R U P A 2
C41 C 0.891(4) 0.832(3) 0.339(4) 0.127(10) Uani 0.2 1 d . U P A 2
H41A H 0.9084 0.8068 0.4034 0.153 Uiso 0.2 1 calc R U P A 2
H41B H 0.9616 0.8529 0.3215 0.153 Uiso 0.2 1 calc R U P A 2
C42 C 0.868(4) 0.7848(13) 0.260(3) 0.139(12) Uani 0.2 1 d D U P A 2
H42A H 0.9299 0.7547 0.2481 0.167 Uiso 0.2 1 calc R U P A 2
H42B H 0.8310 0.8019 0.1943 0.167 Uiso 0.2 1 calc R U P A 2
C43 C 0.715(3) 0.7972(9) 0.412(3) 0.124(11) Uani 0.2 1 d D U P A 2
C44 C 0.651(2) 0.7496(14) 0.472(3) 0.116(13) Uani 0.2 1 d D U P A 2
H44A H 0.7008 0.7281 0.5250 0.175 Uiso 0.2 1 calc R U P A 2
H44B H 0.6178 0.7163 0.4237 0.175 Uiso 0.2 1 calc R U P A 2
H44C H 0.5922 0.7729 0.5053 0.175 Uiso 0.2 1 calc R U P A 2
P2 P 0.29328(14) 0.84626(8) 0.61804(12) 0.0479(4) Uani 1 1 d . . . . .
C7 C 0.3533(6) 0.7977(3) 0.7273(5) 0.0643(19) Uani 1 1 d . . . . .
H7A H 0.3009 0.7618 0.7412 0.077 Uiso 1 1 calc R U . . .
H7B H 0.4225 0.7771 0.7062 0.077 Uiso 1 1 calc R U . . .
C8 C 0.3804(7) 0.8356(4) 0.8293(5) 0.076(2) Uani 1 1 d . . . . .
H8A H 0.4160 0.8059 0.8818 0.114 Uiso 1 1 calc R U . . .
H8B H 0.3116 0.8530 0.8547 0.114 Uiso 1 1 calc R U . . .
H8C H 0.4308 0.8721 0.8166 0.114 Uiso 1 1 calc R U . . .
C9 C 0.2492(5) 0.7826(3) 0.5257(5) 0.0598(18) Uani 1 1 d . . . . .
H9A H 0.3162 0.7610 0.5012 0.072 Uiso 1 1 calc R U . . .
H9B H 0.2074 0.7489 0.5624 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1772(6) 0.8061(4) 0.4307(6) 0.079(2) Uani 1 1 d . . . . .
H10A H 0.1461 0.7680 0.3919 0.119 Uiso 1 1 calc R U . . .
H10B H 0.2224 0.8321 0.3855 0.119 Uiso 1 1 calc R U . . .
H10C H 0.1165 0.8334 0.4536 0.119 Uiso 1 1 calc R U . . .
C11 C 0.1627(5) 0.8770(3) 0.6635(5) 0.0643(19) Uani 1 1 d . . . . .
H11A H 0.1805 0.9077 0.7222 0.077 Uiso 1 1 calc R U . . .
H11B H 0.1238 0.9026 0.6062 0.077 Uiso 1 1 calc R U . . .
C12 C 0.0821(7) 0.8240(4) 0.6998(6) 0.087(2) Uani 1 1 d . . . . .
H12A H 0.0536 0.7978 0.6396 0.130 Uiso 1 1 calc R U . . .
H12B H 0.0200 0.8454 0.7315 0.130 Uiso 1 1 calc R U . . .
H12C H 0.1216 0.7952 0.7513 0.130 Uiso 1 1 calc R U . . .
P3 P 0.32481(17) 0.97713(10) 0.19644(14) 0.0321(5) Uani 0.7 1 d . . P B 1
C13 C 0.3725(7) 1.0327(4) 0.0958(5) 0.045(2) Uani 0.7 1 d . . P B 1
H13A H 0.3670 1.0786 0.1209 0.054 Uiso 0.7 1 calc R U P B 1
H13B H 0.4519 1.0236 0.0874 0.054 Uiso 0.7 1 calc R U P B 1
C14 C 0.3064(10) 1.0272(5) -0.0149(6) 0.070(3) Uani 0.7 1 d . . P B 1
H14A H 0.3202 0.9840 -0.0454 0.106 Uiso 0.7 1 calc R U P B 1
H14B H 0.3315 1.0618 -0.0609 0.106 Uiso 0.7 1 calc R U P B 1
H14C H 0.2267 1.0324 -0.0071 0.106 Uiso 0.7 1 calc R U P B 1
C15 C 0.3292(6) 0.8944(4) 0.1375(6) 0.0413(19) Uani 0.7 1 d . . P B 1
H15A H 0.3047 0.8613 0.1876 0.050 Uiso 0.7 1 calc R U P B 1
H15B H 0.2775 0.8927 0.0741 0.050 Uiso 0.7 1 calc R U P B 1
C16 C 0.4494(6) 0.8774(4) 0.1081(6) 0.049(2) Uani 0.7 1 d . . P B 1
H16A H 0.4487 0.8350 0.0719 0.073 Uiso 0.7 1 calc R U P B 1
H16B H 0.4992 0.8749 0.1718 0.073 Uiso 0.7 1 calc R U P B 1
H16C H 0.4755 0.9118 0.0622 0.073 Uiso 0.7 1 calc R U P B 1
C17 C 0.1715(7) 0.9886(4) 0.1898(6) 0.046(2) Uani 0.7 1 d . . P B 1
H17A H 0.1407 0.9779 0.1182 0.055 Uiso 0.7 1 calc R U P B 1
H17B H 0.1397 0.9569 0.2381 0.055 Uiso 0.7 1 calc R U P B 1
C18 C 0.1336(8) 1.0592(5) 0.2178(7) 0.069(3) Uani 0.7 1 d . . P B 1
H18A H 0.1664 1.0712 0.2873 0.104 Uiso 0.7 1 calc R U P B 1
H18B H 0.0524 1.0604 0.2177 0.104 Uiso 0.7 1 calc R U P B 1
H41 H 0.1580 1.0905 0.1662 0.104 Uiso 0.7 1 calc R U P B 1
N3 N 0.331(2) 0.9680(9) 0.1892(15) 0.229(10) Uani 0.3 1 d D U P B 2
O3 O 0.284(4) 1.029(2) 0.0363(15) 0.333(11) Uani 0.3 1 d D U P B 2
C60 C 0.385(2) 0.9195(11) 0.1223(13) 0.261(11) Uani 0.3 1 d D U P B 2
H60A H 0.3542 0.8746 0.1293 0.313 Uiso 0.3 1 calc R U P B 2
H60B H 0.4666 0.9184 0.1370 0.313 Uiso 0.3 1 calc R U P B 2
C61 C 0.2394(17) 0.9806(14) 0.013(2) 0.301(12) Uani 0.3 1 d D U P B 2
H61A H 0.2006 0.9811 -0.0576 0.361 Uiso 0.3 1 calc R U P B 2
H61B H 0.1906 0.9637 0.0657 0.361 Uiso 0.3 1 calc R U P B 2
C62 C 0.3517(18) 0.9492(16) 0.0178(16) 0.295(11) Uani 0.3 1 d D U P B 2
H62A H 0.4074 0.9828 0.0016 0.353 Uiso 0.3 1 calc R U P B 2
H62B H 0.3520 0.9145 -0.0362 0.353 Uiso 0.3 1 calc R U P B 2
C63 C 0.323(2) 1.0199(12) 0.1366(14) 0.297(12) Uani 0.3 1 d D U P B 2
C64 C 0.221(2) 1.016(3) 0.194(2) 0.31(2) Uani 0.3 1 d D U P B 2
H64A H 0.1931 0.9710 0.1924 0.470 Uiso 0.3 1 calc R U P B 2
H64B H 0.1645 1.0458 0.1614 0.470 Uiso 0.3 1 calc R U P B 2
H64C H 0.2388 1.0298 0.2668 0.470 Uiso 0.3 1 calc R U P B 2
B1 B 0.9874(9) 1.1480(6) 0.9506(13) 0.120(5) Uani 1 1 d . . . . .
F1 F 1.0679(7) 1.1103(5) 0.9391(7) 0.301(4) Uani 1 1 d . . . . .
F2 F 0.9132(7) 1.1204(4) 1.0248(6) 0.178(3) Uani 1 1 d . . . . .
F3 F 1.0168(7) 1.2023(5) 1.0024(7) 0.232(5) Uani 1 1 d . . . . .
F4 F 0.9279(5) 1.1619(3) 0.8626(5) 0.136(2) 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
N N 0.0061 0.0033 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.0840
0.00 1.00 1.00 0.0680
-1.00 0.00 0.00 0.0310
1.00 0.00 0.00 0.0350
1.00 -2.00 0.00 0.0310
-1.00 -1.00 -2.00 0.0980
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
N1 Re1 Se2 86.4(5) . .
P1 Re1 Se2 92.05(5) . .
N1 Re1 Se1 97.8(5) . 3_676
P1 Re1 Se1 92.15(5) . 3_676
Se2 Re1 Se1 175.800(19) . 3_676
N1 Re1 Se3 89.5(7) . 3_676
P1 Re1 Se3 92.09(5) . 3_676
Se2 Re1 Se3 90.096(19) . 3_676
Se1 Re1 Se3 89.90(2) 3_676 3_676
N1 Re1 Se4 94.6(7) . .
P1 Re1 Se4 91.97(5) . .
Se2 Re1 Se4 89.674(19) . .
Se1 Re1 Se4 90.033(19) 3_676 .
Se3 Re1 Se4 175.939(19) 3_676 .
N1 Re1 Re2 136.9(5) . 3_676
P1 Re1 Re2 135.03(5) . 3_676
Se2 Re1 Re2 118.461(15) . 3_676
Se1 Re1 Re2 58.193(15) 3_676 3_676
Se3 Re1 Re2 58.381(14) 3_676 3_676
Se4 Re1 Re2 118.354(15) . 3_676
N1 Re1 Re3 129.3(7) . .
P1 Re1 Re3 135.14(5) . .
Se2 Re1 Re3 58.415(15) . .
Se1 Re1 Re3 118.236(17) 3_676 .
Se3 Re1 Re3 58.478(15) 3_676 .
Se4 Re1 Re3 118.158(16) . .
Re2 Re1 Re3 60.061(8) 3_676 .
N1 Re1 Re3 140.6(7) . 3_676
P1 Re1 Re3 134.85(5) . 3_676
Se2 Re1 Re3 118.280(16) . 3_676
Se1 Re1 Re3 58.217(15) 3_676 3_676
Se3 Re1 Re3 118.409(17) 3_676 3_676
Se4 Re1 Re3 58.330(16) . 3_676
Re2 Re1 Re3 60.041(9) 3_676 3_676
Re3 Re1 Re3 90.010(10) . 3_676
N1 Re1 Re2 132.6(4) . .
P1 Re1 Re2 135.00(5) . .
Se2 Re1 Re2 58.350(15) . .
Se1 Re1 Re2 118.138(16) 3_676 .
Se3 Re1 Re2 118.395(16) 3_676 .
Se4 Re1 Re2 58.236(15) . .
Re2 Re1 Re2 89.967(9) 3_676 .
Re3 Re1 Re2 59.933(10) . .
Re3 Re1 Re2 59.939(8) 3_676 .
P2 Re2 Se1 89.28(4) . .
P2 Re2 Se4 94.73(4) . .
Se1 Re2 Se4 175.98(2) . .
P2 Re2 Se3 91.27(4) . .
Se1 Re2 Se3 90.077(19) . .
Se4 Re2 Se3 90.035(19) . .
P2 Re2 Se2 92.76(4) . .
Se1 Re2 Se2 90.015(19) . .
Se4 Re2 Se2 89.590(19) . .
Se3 Re2 Se2 175.97(2) . .
P2 Re2 Re1 132.57(4) . 3_676
Se1 Re2 Re1 58.447(14) . 3_676
Se4 Re2 Re1 118.421(16) . 3_676
Se3 Re2 Re1 58.420(14) . 3_676
Se2 Re2 Re1 118.428(15) . 3_676
P2 Re2 Re3 133.45(4) . .
Se1 Re2 Re3 58.315(15) . .
Se4 Re2 Re3 118.269(16) . .
Se3 Re2 Re3 118.497(16) . .
Se2 Re2 Re3 58.357(15) . .
Re1 Re2 Re3 60.090(8) 3_676 .
P2 Re2 Re3 136.41(4) . 3_676
Se1 Re2 Re3 118.499(17) . 3_676
Se4 Re2 Re3 58.366(16) . 3_676
Se3 Re2 Re3 58.494(15) . 3_676
Se2 Re2 Re3 118.090(16) . 3_676
Re1 Re2 Re3 60.069(9) 3_676 3_676
Re3 Re2 Re3 90.043(10) . 3_676
P2 Re2 Re1 137.36(4) . .
Se1 Re2 Re1 118.263(16) . .
Se4 Re2 Re1 58.319(16) . .
Se3 Re2 Re1 118.448(16) . .
Se2 Re2 Re1 58.131(14) . .
Re1 Re2 Re1 90.033(9) 3_676 .
Re3 Re2 Re1 59.961(8) . .
Re3 Re2 Re1 59.968(10) 3_676 .
P3 Re3 Se1 90.44(5) . .
N3 Re3 Se1 92.8(6) . .
P3 Re3 Se4 90.89(5) . 3_676
N3 Re3 Se4 95.1(4) . 3_676
Se1 Re3 Se4 90.104(19) . 3_676
P3 Re3 Se2 93.49(5) . .
N3 Re3 Se2 89.3(4) . .
Se1 Re3 Se2 89.911(19) . .
Se4 Re3 Se2 175.621(19) 3_676 .
P3 Re3 Se3 93.74(5) . 3_676
N3 Re3 Se3 91.3(6) . 3_676
Se1 Re3 Se3 175.823(19) . 3_676
Se4 Re3 Se3 89.842(19) 3_676 3_676
Se2 Re3 Se3 89.824(18) . 3_676
P3 Re3 Re2 134.69(5) . .
N3 Re3 Re2 133.4(5) . .
Se1 Re3 Re2 58.164(14) . .
Se4 Re3 Re2 118.194(15) 3_676 .
Se2 Re3 Re2 58.339(13) . .
Se3 Re3 Re2 118.364(15) 3_676 .
P3 Re3 Re2 135.27(5) . 3_676
N3 Re3 Re2 136.5(5) . 3_676
Se1 Re3 Re2 118.396(16) . 3_676
Se4 Re3 Re2 58.296(15) 3_676 3_676
Se2 Re3 Re2 118.032(16) . 3_676
Se3 Re3 Re2 58.249(14) 3_676 3_676
Re2 Re3 Re2 89.956(10) . 3_676
P3 Re3 Re1 137.07(4) . .
N3 Re3 Re1 132.4(5) . .
Se1 Re3 Re1 118.258(16) . .
Se4 Re3 Re1 118.151(16) 3_676 .
Se2 Re3 Re1 58.178(14) . .
Se3 Re3 Re1 58.273(15) 3_676 .
Re2 Re3 Re1 60.107(9) . .
Re2 Re3 Re1 59.869(10) 3_676 .
P3 Re3 Re1 132.94(4) . 3_676
N3 Re3 Re1 137.6(5) . 3_676
Se1 Re3 Re1 58.322(14) . 3_676
Se4 Re3 Re1 58.341(14) 3_676 3_676
Se2 Re3 Re1 118.190(15) . 3_676
Se3 Re3 Re1 118.328(15) 3_676 3_676
Re2 Re3 Re1 59.870(10) . 3_676
Re2 Re3 Re1 60.093(9) 3_676 3_676
Re1 Re3 Re1 89.990(10) . 3_676
Re2 Se1 Re3 63.522(16) . .
Re2 Se1 Re1 63.360(15) . 3_676
Re3 Se1 Re1 63.460(15) . 3_676
Re1 Se2 Re2 63.518(14) . .
Re1 Se2 Re3 63.407(15) . .
Re2 Se2 Re3 63.304(15) . .
Re2 Se3 Re1 63.199(16) . 3_676
Re2 Se3 Re3 63.257(14) . 3_676
Re1 Se3 Re3 63.248(14) 3_676 3_676
Re2 Se4 Re3 63.339(14) . 3_676
Re2 Se4 Re1 63.445(14) . .
Re3 Se4 Re1 63.328(14) 3_676 .
C5 P1 C3 104.4(4) . .
C5 P1 C1 104.7(4) . .
C3 P1 C1 99.7(4) . .
C5 P1 Re1 115.3(3) . .
C3 P1 Re1 115.4(3) . .
C1 P1 Re1 115.5(3) . .
C2 C1 P1 112.8(6) . .
C2 C1 H1A 109.0 . .
P1 C1 H1A 109.0 . .
C2 C1 H1B 109.0 . .
P1 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 P1 116.8(7) . .
C4 C3 H3A 108.1 . .
P1 C3 H3A 108.1 . .
C4 C3 H3B 108.1 . .
P1 C3 H3B 108.1 . .
H3A C3 H3B 107.3 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 P1 113.6(6) . .
C6 C5 H5A 108.8 . .
P1 C5 H5A 108.8 . .
C6 C5 H5B 108.8 . .
P1 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C43 N1 C40 116(2) . .
C43 N1 Re1 128.8(19) . .
C40 N1 Re1 115.7(13) . .
C43 O1 C42 129(3) . .
C41 C40 N1 111(3) . .
C41 C40 H40A 109.4 . .
N1 C40 H40A 109.4 . .
C41 C40 H40B 109.4 . .
N1 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
C40 C41 C42 129(5) . .
C40 C41 H41A 105.1 . .
C42 C41 H41A 105.1 . .
C40 C41 H41B 105.1 . .
C42 C41 H41B 105.1 . .
H41A C41 H41B 105.9 . .
C41 C42 O1 81(3) . .
C41 C42 H42A 115.0 . .
O1 C42 H42A 115.1 . .
C41 C42 H42B 115.1 . .
O1 C42 H42B 115.1 . .
H42A C42 H42B 112.1 . .
N1 C43 O1 117(3) . .
N1 C43 C44 136(3) . .
O1 C43 C44 108(2) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C9 P2 C7 101.5(3) . .
C9 P2 C11 103.6(3) . .
C7 P2 C11 104.0(3) . .
C9 P2 Re2 115.8(2) . .
C7 P2 Re2 115.9(2) . .
C11 P2 Re2 114.4(2) . .
C8 C7 P2 115.7(5) . .
C8 C7 H7A 108.3 . .
P2 C7 H7A 108.3 . .
C8 C7 H7B 108.3 . .
P2 C7 H7B 108.3 . .
H7A C7 H7B 107.4 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 P2 115.1(5) . .
C10 C9 H9A 108.5 . .
P2 C9 H9A 108.5 . .
C10 C9 H9B 108.5 . .
P2 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 P2 115.7(5) . .
C12 C11 H11A 108.4 . .
P2 C11 H11A 108.4 . .
C12 C11 H11B 108.4 . .
P2 C11 H11B 108.4 . .
H11A C11 H11B 107.4 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C13 P3 C15 104.5(4) . .
C13 P3 C17 104.6(4) . .
C15 P3 C17 98.8(4) . .
C13 P3 Re3 114.1(3) . .
C15 P3 Re3 115.5(3) . .
C17 P3 Re3 117.4(3) . .
C14 C13 P3 115.1(6) . .
C14 C13 H13A 108.5 . .
P3 C13 H13A 108.5 . .
C14 C13 H13B 108.5 . .
P3 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 P3 110.8(5) . .
C16 C15 H15A 109.5 . .
P3 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
P3 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 P3 114.4(6) . .
C18 C17 H17A 108.7 . .
P3 C17 H17A 108.7 . .
C18 C17 H17B 108.7 . .
P3 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H41 109.5 . .
H18A C18 H41 109.5 . .
H18B C18 H41 109.5 . .
C63 N3 C60 105.6(19) . .
C63 N3 Re3 111.1(16) . .
C60 N3 Re3 116.5(15) . .
C61 O3 C63 104(3) . .
C61 O3 C62 54(2) . .
C63 O3 C62 83(2) . .
N3 C60 C62 98.6(16) . .
N3 C60 H60A 112.1 . .
C62 C60 H60A 112.0 . .
N3 C60 H60B 112.1 . .
C62 C60 H60B 112.0 . .
H60A C60 H60B 109.7 . .
O3 C61 C62 87(3) . .
O3 C61 C63 41.4(15) . .
C62 C61 C63 74.6(16) . .
O3 C61 H61A 114.0 . .
C62 C61 H61A 114.1 . .
C63 C61 H61A 155.1 . .
O3 C61 H61B 114.2 . .
C62 C61 H61B 114.1 . .
C63 C61 H61B 83.5 . .
H61A C61 H61B 111.3 . .
C61 C62 C60 113.0(17) . .
C61 C62 O3 38.5(17) . .
C60 C62 O3 109.4(17) . .
C61 C62 H62A 109.0 . .
C60 C62 H62A 109.0 . .
O3 C62 H62A 74.7 . .
C61 C62 H62B 109.0 . .
C60 C62 H62B 109.0 . .
O3 C62 H62B 137.9 . .
H62A C62 H62B 107.8 . .
N3 C63 O3 130(3) . .
N3 C63 C64 74(2) . .
O3 C63 C64 104(3) . .
N3 C63 C61 96.2(19) . .
O3 C63 C61 34(2) . .
C64 C63 C61 89.5(19) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.3 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.6 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
F1 B1 F4 114.0(14) . .
F1 B1 F3 112.8(11) . .
F4 B1 F3 111.1(10) . .
F1 B1 F2 110.9(11) . .
F4 B1 F2 108.5(9) . .
F3 B1 F2 98.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 N1 2.32(2) .
Re1 P1 2.4645(19) .
Re1 Se2 2.5141(6) .
Re1 Se1 2.5174(6) 3_676
Re1 Se3 2.5202(6) 3_676
Re1 Se4 2.5209(6) .
Re1 Re2 2.6405(4) 3_676
Re1 Re3 2.6459(3) .
Re1 Re3 2.6464(4) 3_676
Re1 Re2 2.6498(4) .
Re2 P2 2.4701(16) .
Re2 Se1 2.5105(6) .
Re2 Se4 2.5186(6) .
Re2 Se3 2.5192(6) .
Re2 Se2 2.5201(6) .
Re2 Re1 2.6406(4) 3_676
Re2 Re3 2.6451(4) .
Re2 Re3 2.6456(3) 3_676
Re3 P3 2.4491(19) .
Re3 N3 2.52(2) .
Re3 Se1 2.5146(6) .
Re3 Se4 2.5206(6) 3_676
Re3 Se2 2.5206(6) .
Re3 Se3 2.5258(6) 3_676
Re3 Re2 2.6456(3) 3_676
Re3 Re1 2.6464(3) 3_676
Se1 Re1 2.5174(6) 3_676
Se3 Re1 2.5203(6) 3_676
Se3 Re3 2.5258(6) 3_676
Se4 Re3 2.5205(6) 3_676
P1 C5 1.801(8) .
P1 C3 1.837(8) .
P1 C1 1.840(8) .
C1 C2 1.519(13) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.538(13) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.571(12) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
N1 C43 1.250(17) .
N1 C40 1.465(18) .
O1 C43 1.47(4) .
O1 C42 1.62(5) .
C40 C41 1.34(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.41(6) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.482(19) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
P2 C9 1.808(6) .
P2 C7 1.820(7) .
P2 C11 1.830(6) .
C7 C8 1.533(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.521(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.546(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
P3 C13 1.839(8) .
P3 C15 1.844(8) .
P3 C17 1.860(8) .
C13 C14 1.582(11) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.563(11) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.555(12) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H41 0.9800 .
N3 C63 1.252(17) .
N3 C60 1.487(18) .
O3 C61 1.15(5) .
O3 C63 1.352(17) .
O3 C62 1.85(5) .
C60 C62 1.499(17) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.495(18) .
C61 C63 1.98(3) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.476(18) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
B1 F1 1.255(13) .
B1 F4 1.324(14) .
B1 F3 1.322(15) .
B1 F2 1.467(15) .
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
C5 P1 C1 C2 56.3(7)
C3 P1 C1 C2 164.1(6)
Re1 P1 C1 C2 -71.6(6)
C5 P1 C3 C4 -62.2(8)
C1 P1 C3 C4 -170.2(8)
Re1 P1 C3 C4 65.4(8)
C3 P1 C5 C6 -49.6(8)
C1 P1 C5 C6 54.7(8)
Re1 P1 C5 C6 -177.3(7)
C43 N1 C40 C41 -1(5)
Re1 N1 C40 C41 179(3)
N1 C40 C41 C42 65(6)
C40 C41 C42 O1 -72(5)
C43 O1 C42 C41 39(5)
C40 N1 C43 O1 -17(5)
Re1 N1 C43 O1 162(3)
C40 N1 C43 C44 159(4)
Re1 N1 C43 C44 -22(6)
C42 O1 C43 N1 -5(6)
C42 O1 C43 C44 178(4)
C9 P2 C7 C8 -169.0(5)
C11 P2 C7 C8 -61.7(6)
Re2 P2 C7 C8 64.7(6)
C7 P2 C9 C10 170.2(5)
C11 P2 C9 C10 62.5(6)
Re2 P2 C9 C10 -63.5(5)
C9 P2 C11 C12 49.9(6)
C7 P2 C11 C12 -55.8(6)
Re2 P2 C11 C12 176.9(5)
C15 P3 C13 C14 54.3(7)
C17 P3 C13 C14 -49.1(7)
Re3 P3 C13 C14 -178.7(6)
C13 P3 C15 C16 58.9(6)
C17 P3 C15 C16 166.6(5)
Re3 P3 C15 C16 -67.2(6)
C13 P3 C17 C18 -63.4(7)
C15 P3 C17 C18 -171.0(6)
Re3 P3 C17 C18 64.2(7)
C63 N3 C60 C62 -24(3)
Re3 N3 C60 C62 -148.1(16)
C63 O3 C61 C62 -69(3)
C62 O3 C61 C63 69(3)
O3 C61 C62 C60 93(3)
C63 C61 C62 C60 53(2)
C63 C61 C62 O3 -40.0(17)
N3 C60 C62 C61 -34(3)
N3 C60 C62 O3 7(3)
C63 O3 C62 C61 114(3)
C61 O3 C62 C60 -103(2)
C63 O3 C62 C60 11(3)
C60 N3 C63 O3 48(4)
Re3 N3 C63 O3 175(3)
C60 N3 C63 C64 143(3)
Re3 N3 C63 C64 -89.5(19)
C60 N3 C63 C61 56(2)
Re3 N3 C63 C61 -177.2(13)
C61 O3 C63 N3 13(5)
C62 O3 C63 N3 -37(4)
C61 O3 C63 C64 -68(4)
C62 O3 C63 C64 -118(3)
C62 O3 C63 C61 -50(3)
