#------------------------------------------------------------------------------
#$Date: 2023-08-08 00:55:30 +0300 (Tue, 08 Aug 2023) $
#$Revision: 285571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132005.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_7132005
loop_
_publ_author_name
'Goodall, Joe C.'
'Sajjad, Muhammad Arif'
'Thompson, Emily A.'
'Page, Samuel J.'
'Kerrigan, Adam M.'
'Jenkins, Huw T.'
'Lynam, Jason Martin'
'Macgregor, Stuart Alan'
'Weller, Andrew S.'
_publ_section_title
;
 In Crystallo Lattice Adaptivity Triggered by Solid-Gas Reactions of
 Cationic Group 7 Pincer Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03201A
_journal_year                    2023
_chemical_formula_moiety         'C24 H39 N O5 P2 Re, C32 H12 B F24'
_chemical_formula_sum            'C56 H51 B F24 N O5 P2 Re'
_chemical_formula_weight         1532.92
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                97.370(2)
_cell_angle_beta                 94.209(3)
_cell_angle_gamma                96.468(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9529(4)
_cell_length_b                   14.1717(3)
_cell_length_c                   16.8449(5)
_cell_measurement_reflns_used    17160
_cell_measurement_temperature    109.95(10)
_cell_measurement_theta_max      76.8070
_cell_measurement_theta_min      3.8350
_cell_volume                     3034.93(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.95(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -32.00   0.50    9.61    --  -48.95 -61.00  71.00  180
  2  ω    -61.00  16.00   0.50    9.61    --  -48.95  61.00-150.00  154
  3  ω     50.00  77.00   0.50    9.61    --   48.95  61.00-150.00   54
  4  ω    -23.00  61.00   0.50    9.61    --   48.95 -61.00  71.00  168
  5  ω     38.00 100.00   0.50   38.45    --  107.75 -61.00  71.00  124
  6  ω     92.00 159.00   0.50   38.45    --  107.75  61.00-150.00  134
  7  ω   -114.00 -73.00   0.50    9.61    --  -48.95-125.00-150.00   82
  8  ω    -82.00 -15.00   0.50    9.61    --  -48.95 125.00-120.00  134
  9  ω   -119.00 -73.00   0.50    9.61    --  -48.95-125.00   0.00   92
 10  ω     39.00  78.00   0.50    9.61    --   48.95-125.00 -60.00   78
 11  ω     -7.00  53.00   0.50    9.61    --   48.95 -57.00-180.00  120
 12  ω     46.00  96.00   0.50   38.45    --  107.75-125.00  30.00  100
 13  ω     69.00 101.00   0.50   38.45    --  107.75 -99.00-120.00   64
 14  ω    104.00 151.00   0.50   38.45    --  107.75 125.00 150.00   94
 15  ω     39.00 112.00   0.50   38.45    --  107.75-125.00 120.00  146
 16  ω     95.00 174.00   0.50   38.45    --  107.75  57.00-180.00  158
 17  ω     37.00 106.00   0.50   38.45    --  107.75 -99.00-150.00  138
 18  ω     35.00 121.00   0.50   38.45    --  107.75 -19.00-180.00  172
 19  ω     55.00 106.00   0.50   38.45    --  107.75-125.00  90.00  102
 20  ω     96.00 161.00   0.50   38.45    --  107.75  19.00-180.00  130
 21  ω     58.00 104.00   0.50   38.45    --  107.75 -99.00-180.00   92
 22  ω     37.00 110.00   0.50   38.45    --  107.75 -37.00  60.00  146
 23  ω     53.00 119.00   0.50   38.45    --  107.75 -37.00-180.00  132
 24  ω     61.00 104.00   0.50   38.45    --  107.75 -99.00 -30.00   86
 25  ω    104.00 143.00   0.50   38.45    --  107.75 125.00-150.00   78
 26  ω     76.00 105.00   0.50   38.45    --  107.75 -99.00  30.00   58
 27  ω     95.00 157.00   0.50   38.45    --  107.75 125.00  90.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0317227000
_diffrn_orient_matrix_UB_12      0.0980684000
_diffrn_orient_matrix_UB_13      0.0519766000
_diffrn_orient_matrix_UB_21      -0.0914810000
_diffrn_orient_matrix_UB_22      0.0402492000
_diffrn_orient_matrix_UB_23      -0.0424476000
_diffrn_orient_matrix_UB_31      -0.0711820000
_diffrn_orient_matrix_UB_32      -0.0310360000
_diffrn_orient_matrix_UB_33      0.0637871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32934
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.598
_diffrn_reflns_theta_min         3.448
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.540
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0855P)²+0.0183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10499
_reflns_number_total             12265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03201a2.cif
_cod_data_source_block           asw23009
_cod_database_code               7132005
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C56 H51 B1 F24 Re1 P2 O4 N1'
_chemical_oxdiff_usercomment     'JG098 SCSC'
_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_max   0.809
_shelx_estimated_absorpt_t_min   0.608
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C54(H54), C38(H38), C52(H52), C30(H30), C46(H46), C28(H28), C26(H26),
 C44(H44), C15(H15), C50(H50), C34(H34), C36(H36), C13(H13), C42(H42), C14(H14)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,
 H20C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C9(H9A,H9B,
 H9C), C24(H24A,H24B,H24C), C6(H6A,H6B,H6C), C22(H22A,H22B,H22C), C5(H5A,H5B,
 H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.268
_oxdiff_exptl_absorpt_empirical_full_min 0.523
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 0.72382(2) 1.02984(2) 0.83570(2) 0.02898(9) Uani 1 1 d . . . . .
P2 P 0.66185(10) 1.16976(9) 0.90564(7) 0.0313(3) Uani 1 1 d . . . . .
P1 P 0.82964(10) 0.95005(9) 0.74224(7) 0.0331(3) Uani 1 1 d . . . . .
F8 F -0.0787(3) 0.5341(2) 0.7716(2) 0.0510(8) Uani 1 1 d . . . . .
F3 F 0.4316(3) 0.8200(2) 0.7640(2) 0.0540(9) Uani 1 1 d . . . . .
F23 F -0.0719(3) 0.2435(2) 0.4571(2) 0.0539(9) Uani 1 1 d . . . . .
F14 F 0.6358(3) 0.1956(3) 0.6302(2) 0.0562(9) Uani 1 1 d . . . . .
O5 O 0.7091(3) 1.2544(2) 0.8531(2) 0.0412(9) Uani 1 1 d . . . . .
F15 F 0.5725(3) 0.1208(3) 0.5153(2) 0.0556(9) Uani 1 1 d . . . . .
F24 F -0.1123(3) 0.3714(3) 0.5214(2) 0.0502(8) Uani 1 1 d . . . . .
F20 F 0.2744(3) 0.4132(3) 0.3129(2) 0.0549(9) Uani 1 1 d . . . . .
F6 F 0.5626(3) 0.5283(4) 0.9270(2) 0.0652(11) Uani 1 1 d . . . . .
F5 F 0.6430(3) 0.4647(3) 0.8324(3) 0.0598(10) Uani 1 1 d . . . . .
F19 F 0.2631(4) 0.5569(3) 0.3634(2) 0.0614(11) Uani 1 1 d . . . . .
F13 F 0.5936(3) 0.2741(3) 0.5347(2) 0.0551(9) Uani 1 1 d . . . . .
F21 F 0.3906(3) 0.4867(4) 0.4044(2) 0.0672(12) Uani 1 1 d . . . . .
O4 O 0.9044(3) 1.0438(3) 0.7169(2) 0.0408(9) Uani 1 1 d . . . . .
F22 F -0.0932(3) 0.3635(3) 0.3953(2) 0.0626(10) Uani 1 1 d . . . . .
O3 O 0.5263(3) 0.9918(3) 0.7132(2) 0.0441(9) Uani 1 1 d . . . . .
F7 F 0.0557(3) 0.6315(3) 0.8195(3) 0.0653(11) Uani 1 1 d . . . . .
O2 O 0.6024(4) 0.8592(3) 0.8978(2) 0.0471(10) Uani 1 1 d . . . . .
F2 F 0.2799(3) 0.7582(3) 0.7151(3) 0.0693(12) Uani 1 1 d . . . . .
N1 N 0.8058(3) 1.1475(3) 0.7855(2) 0.0288(8) Uani 1 1 d . . . . .
F4 F 0.6692(3) 0.6156(3) 0.8677(3) 0.0675(11) Uani 1 1 d . . . . .
O1 O 0.8654(4) 0.9984(4) 0.9844(2) 0.0572(12) Uani 1 1 d . . . . .
F1 F 0.4049(5) 0.7677(3) 0.6391(2) 0.0781(15) Uani 1 1 d . . . . .
F10 F 0.2122(4) 0.2096(4) 0.9203(4) 0.094(2) Uani 1 1 d . . . . .
F16 F 0.2654(4) -0.0576(3) 0.5952(3) 0.0798(15) Uani 1 1 d . . . . .
F18 F 0.1340(4) 0.0186(3) 0.6116(4) 0.0922(17) Uani 1 1 d . . . . .
F17 F 0.2353(5) 0.0016(3) 0.7112(3) 0.0852(16) Uani 1 1 d . . . . .
F11 F 0.0510(4) 0.1885(4) 0.9012(4) 0.0863(15) Uani 1 1 d . . . . .
F12 F 0.1158(6) 0.2917(4) 0.9949(3) 0.097(2) Uani 1 1 d . . . . .
F9 F -0.0363(4) 0.5595(4) 0.8990(3) 0.0816(16) Uani 1 1 d . . . . .
C25 C 0.3572(4) 0.4783(4) 0.7033(3) 0.0317(10) Uani 1 1 d . . . . .
C2 C 0.6472(4) 0.9224(4) 0.8755(3) 0.0343(10) Uani 1 1 d . . . . .
C54 C 0.1059(4) 0.3713(3) 0.5601(3) 0.0325(10) Uani 1 1 d . . . . .
H54 H 0.063353 0.347755 0.598586 0.039 Uiso 1 1 calc R U . . .
C53 C 0.0597(4) 0.3759(3) 0.4835(3) 0.0321(10) Uani 1 1 d . . . . .
C33 C 0.1910(4) 0.3849(3) 0.7408(3) 0.0319(10) Uani 1 1 d . . . . .
C29 C 0.5078(4) 0.5519(4) 0.7952(3) 0.0342(10) Uani 1 1 d . . . . .
C38 C 0.1935(4) 0.3236(3) 0.7994(3) 0.0314(10) Uani 1 1 d . . . . .
H38 H 0.237989 0.274615 0.794340 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4557(4) 0.1962(4) 0.5965(3) 0.0328(10) Uani 1 1 d . . . . .
C52 C 0.1183(4) 0.4089(4) 0.4253(3) 0.0357(11) Uani 1 1 d . . . . .
H52 H 0.087130 0.412033 0.373033 0.043 Uiso 1 1 calc R U . . .
C30 C 0.4420(4) 0.4718(4) 0.7572(3) 0.0340(10) Uani 1 1 d . . . . .
H30 H 0.455516 0.410135 0.768599 0.041 Uiso 1 1 calc R U . . .
C46 C 0.4181(4) 0.2824(4) 0.6214(3) 0.0321(10) Uani 1 1 d . . . . .
H46 H 0.460894 0.340844 0.619215 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4897(4) 0.6435(4) 0.7808(3) 0.0352(10) Uani 1 1 d . . . . .
H28 H 0.533995 0.698583 0.806682 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4580(4) 1.0869(4) 0.9096(4) 0.0409(12) Uani 1 1 d . . . . .
H19A H 0.468232 1.035917 0.866854 0.061 Uiso 1 1 calc R U . . .
H19B H 0.383520 1.093614 0.909726 0.061 Uiso 1 1 calc R U . . .
H19C H 0.483728 1.070453 0.961671 0.061 Uiso 1 1 calc R U . . .
C41 C 0.3199(4) 0.2856(4) 0.6493(3) 0.0326(10) Uani 1 1 d . . . . .
C16 C 0.7794(4) 1.2380(4) 0.7996(3) 0.0342(10) Uani 1 1 d . . . . .
C26 C 0.3417(4) 0.5711(3) 0.6890(3) 0.0329(10) Uani 1 1 d . . . . .
H26 H 0.285864 0.579011 0.651568 0.040 Uiso 1 1 calc R U . . .
C44 C 0.3972(4) 0.1090(4) 0.5998(3) 0.0369(11) Uani 1 1 d . . . . .
H44 H 0.423511 0.050289 0.583731 0.044 Uiso 1 1 calc R U . . .
C49 C 0.2112(4) 0.3996(3) 0.5826(3) 0.0324(10) Uani 1 1 d . . . . .
C37 C 0.1338(4) 0.3307(4) 0.8650(3) 0.0364(11) Uani 1 1 d . . . . .
C43 C 0.2986(4) 0.1101(4) 0.6274(3) 0.0366(11) Uani 1 1 d . . . . .
C15 C 0.8191(4) 1.3125(4) 0.7623(3) 0.0378(11) Uani 1 1 d . . . . .
H15 H 0.798618 1.374665 0.774195 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5991(4) 1.0121(4) 0.7531(3) 0.0358(11) Uani 1 1 d . . . . .
C50 C 0.2702(4) 0.4330(3) 0.5214(3) 0.0329(10) Uani 1 1 d . . . . .
H50 H 0.342939 0.452591 0.533072 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1267(4) 0.4565(4) 0.7536(3) 0.0359(11) Uani 1 1 d . . . . .
H34 H 0.122239 0.500556 0.715823 0.043 Uiso 1 1 calc R U . . .
C51 C 0.2245(4) 0.4377(4) 0.4453(3) 0.0351(10) Uani 1 1 d . . . . .
C35 C 0.0683(4) 0.4659(4) 0.8202(3) 0.0367(11) Uani 1 1 d . . . . .
C12 C 0.8774(4) 1.1328(4) 0.7315(3) 0.0360(11) Uani 1 1 d . . . . .
C36 C 0.0708(4) 0.4031(4) 0.8764(3) 0.0376(11) Uani 1 1 d . . . . .
H36 H 0.030711 0.409419 0.921380 0.045 Uiso 1 1 calc R U . . .
C56 C -0.0542(4) 0.3401(4) 0.4644(3) 0.0382(11) Uani 1 1 d . . . . .
C21 C 0.7271(5) 1.2231(5) 1.0076(3) 0.0443(13) Uani 1 1 d . . . . .
C17 C 0.5189(4) 1.1829(4) 0.8948(3) 0.0364(11) Uani 1 1 d . . . . .
C10 C 0.8751(5) 0.8081(4) 0.8305(4) 0.0473(14) Uani 1 1 d . . . . .
H10A H 0.844066 0.843334 0.874782 0.071 Uiso 1 1 calc R U . . .
H10B H 0.925014 0.768897 0.852256 0.071 Uiso 1 1 calc R U . . .
H10C H 0.820016 0.766575 0.795316 0.071 Uiso 1 1 calc R U . . .
C11 C 1.0145(5) 0.9508(5) 0.8347(4) 0.0496(14) Uani 1 1 d . . . . .
H11A H 1.055182 0.989167 0.800689 0.074 Uiso 1 1 calc R U . . .
H11B H 1.061037 0.915538 0.864931 0.074 Uiso 1 1 calc R U . . .
H11C H 0.980349 0.993171 0.872223 0.074 Uiso 1 1 calc R U . . .
C8 C 0.9319(4) 0.8798(4) 0.7819(3) 0.0387(11) Uani 1 1 d . . . . .
C13 C 0.9217(5) 1.2037(4) 0.6924(3) 0.0410(12) Uani 1 1 d . . . . .
H13 H 0.973178 1.191105 0.656369 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4843(5) 1.2648(4) 0.9518(4) 0.0456(13) Uani 1 1 d . . . . .
H20A H 0.493148 1.251087 1.007269 0.068 Uiso 1 1 calc R U . . .
H20B H 0.410743 1.270402 0.937464 0.068 Uiso 1 1 calc R U . . .
H20C H 0.526915 1.325107 0.946909 0.068 Uiso 1 1 calc R U . . .
C55 C 0.2894(5) 0.4735(4) 0.3825(3) 0.0416(12) Uani 1 1 d . . . . .
C27 C 0.4053(4) 0.6523(4) 0.7277(3) 0.0362(11) Uani 1 1 d . . . . .
C7 C 0.7234(6) 0.9826(5) 0.6032(4) 0.0517(15) Uani 1 1 d . . . . .
H7A H 0.696906 1.024680 0.645772 0.078 Uiso 1 1 calc R U . . .
H7B H 0.666423 0.957015 0.561798 0.078 Uiso 1 1 calc R U . . .
H7C H 0.778712 1.019247 0.579096 0.078 Uiso 1 1 calc R U . . .
C32 C 0.5957(5) 0.5407(4) 0.8550(4) 0.0430(12) Uani 1 1 d . . . . .
C42 C 0.2608(4) 0.1968(4) 0.6491(3) 0.0349(10) Uani 1 1 d . . . . .
H42 H 0.191668 0.195672 0.664579 0.042 Uiso 1 1 calc R U . . .
C1 C 0.8217(5) 1.0170(4) 0.9283(3) 0.0439(13) Uani 1 1 d . . . . .
C14 C 0.8907(4) 1.2941(4) 0.7060(3) 0.0395(12) Uani 1 1 d . . . . .
H14 H 0.917857 1.343323 0.677278 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7680(6) 0.8981(5) 0.6395(4) 0.0539(16) Uani 1 1 d . . . . .
C39 C 0.0013(5) 0.5463(4) 0.8289(3) 0.0419(12) Uani 1 1 d . . . . .
C48 C 0.5628(5) 0.1964(4) 0.5685(3) 0.0406(12) Uani 1 1 d . . . . .
B1 B 0.2709(5) 0.3862(4) 0.6690(3) 0.0323(11) Uani 1 1 d . . . . .
C18 C 0.4928(6) 1.2037(5) 0.8096(4) 0.0500(14) Uani 1 1 d . . . . .
H18A H 0.521413 1.269611 0.804953 0.075 Uiso 1 1 calc R U . . .
H18B H 0.416883 1.195992 0.797610 0.075 Uiso 1 1 calc R U . . .
H18C H 0.523263 1.158974 0.771433 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1331(5) 0.2582(4) 0.9215(4) 0.0445(13) Uani 1 1 d . . . . .
C47 C 0.2334(5) 0.0181(4) 0.6345(4) 0.0485(14) Uani 1 1 d . . . . .
C23 C 0.8458(5) 1.2352(5) 0.9989(4) 0.0513(15) Uani 1 1 d . . . . .
H23A H 0.864634 1.177017 0.968239 0.077 Uiso 1 1 calc R U . . .
H23B H 0.883933 1.245929 1.052336 0.077 Uiso 1 1 calc R U . . .
H23C H 0.863864 1.290187 0.970627 0.077 Uiso 1 1 calc R U . . .
C31 C 0.3811(5) 0.7486(4) 0.7108(4) 0.0445(13) Uani 1 1 d . . . . .
C9 C 0.9884(5) 0.8240(5) 0.7182(4) 0.0483(14) Uani 1 1 d . . . . .
H9A H 0.940231 0.770262 0.689277 0.072 Uiso 1 1 calc R U . . .
H9B H 1.048023 0.799530 0.744284 0.072 Uiso 1 1 calc R U . . .
H9C H 1.013042 0.866605 0.680242 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7027(6) 1.3248(5) 1.0386(5) 0.0621(19) Uani 1 1 d . . . . .
H24A H 0.709936 1.365408 0.995902 0.093 Uiso 1 1 calc R U . . .
H24B H 0.751563 1.352245 1.085146 0.093 Uiso 1 1 calc R U . . .
H24C H 0.631198 1.321318 1.054337 0.093 Uiso 1 1 calc R U . . .
C6 C 0.8411(8) 0.8587(7) 0.5783(4) 0.079(3) Uani 1 1 d . . . . .
H6A H 0.908217 0.899676 0.585815 0.118 Uiso 1 1 calc R U . . .
H6B H 0.809265 0.858230 0.523612 0.118 Uiso 1 1 calc R U . . .
H6C H 0.852119 0.793293 0.586630 0.118 Uiso 1 1 calc R U . . .
C22 C 0.6988(5) 1.1544(6) 1.0667(3) 0.0553(17) Uani 1 1 d . . . . .
H22A H 0.623051 1.146551 1.069455 0.083 Uiso 1 1 calc R U . . .
H22B H 0.733475 1.180169 1.119988 0.083 Uiso 1 1 calc R U . . .
H22C H 0.721547 1.092097 1.048915 0.083 Uiso 1 1 calc R U . . .
C5 C 0.6814(7) 0.8175(5) 0.6488(5) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.712598 0.764878 0.669917 0.098 Uiso 1 1 calc R U . . .
H5B H 0.643332 0.793729 0.596258 0.098 Uiso 1 1 calc R U . . .
H5C H 0.633117 0.842444 0.685990 0.098 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 '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'
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'
P P 0.2955 0.4335 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 4 2 0.0163
7 1 -7 0.0313
-2 7 -8 0.0300
-1 -6 9 0.0300
5 -7 5 0.0581
-7 -3 4 0.0085
2 2 -11 0.0315
7 3 -4 0.0306
3 0 10 0.0450
-3 -8 4 0.0188
0 9 1 0.0291
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
P1 Re1 P2 153.65(4) . . ?
N1 Re1 P2 76.90(10) . . ?
N1 Re1 P1 76.77(11) . . ?
C2 Re1 P2 104.34(14) . . ?
C2 Re1 P1 102.01(14) . . ?
C2 Re1 N1 177.26(18) . . ?
C2 Re1 C3 83.1(2) . . ?
C2 Re1 C1 80.5(2) . . ?
C3 Re1 P2 90.61(15) . . ?
C3 Re1 P1 92.42(15) . . ?
C3 Re1 N1 94.52(19) . . ?
C1 Re1 P2 92.74(15) . . ?
C1 Re1 P1 91.70(15) . . ?
C1 Re1 N1 101.9(2) . . ?
C1 Re1 C3 163.5(2) . . ?
O5 P2 Re1 100.77(12) . . ?
O5 P2 C21 98.5(3) . . ?
O5 P2 C17 100.5(2) . . ?
C21 P2 Re1 118.87(19) . . ?
C17 P2 Re1 119.46(17) . . ?
C17 P2 C21 112.9(2) . . ?
O4 P1 Re1 101.06(12) . . ?
O4 P1 C8 100.8(2) . . ?
O4 P1 C4 98.4(3) . . ?
C8 P1 Re1 118.86(17) . . ?
C4 P1 Re1 118.4(2) . . ?
C4 P1 C8 113.6(3) . . ?
C16 O5 P2 121.7(3) . . ?
C12 O4 P1 120.6(3) . . ?
C16 N1 Re1 121.3(3) . . ?
C12 N1 Re1 121.8(3) . . ?
C12 N1 C16 116.5(4) . . ?
C30 C25 C26 115.9(5) . . ?
C30 C25 B1 122.3(5) . . ?
C26 C25 B1 121.3(5) . . ?
O2 C2 Re1 179.2(4) . . ?
C53 C54 H54 118.5 . . ?
C49 C54 H54 118.5 . . ?
C49 C54 C53 123.0(5) . . ?
C54 C53 C56 118.8(5) . . ?
C52 C53 C54 120.7(5) . . ?
C52 C53 C56 120.5(5) . . ?
C38 C33 B1 123.9(4) . . ?
C34 C33 C38 115.2(4) . . ?
C34 C33 B1 120.2(4) . . ?
C30 C29 C28 120.4(5) . . ?
C30 C29 C32 120.3(5) . . ?
C28 C29 C32 119.3(5) . . ?
C33 C38 H38 118.4 . . ?
C37 C38 C33 123.1(5) . . ?
C37 C38 H38 118.4 . . ?
C46 C45 C48 120.1(5) . . ?
C44 C45 C46 121.2(5) . . ?
C44 C45 C48 118.7(4) . . ?
C53 C52 H52 120.9 . . ?
C53 C52 C51 118.2(5) . . ?
C51 C52 H52 120.9 . . ?
C25 C30 C29 122.7(5) . . ?
C25 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C41 122.1(5) . . ?
C41 C46 H46 118.9 . . ?
C29 C28 H28 120.9 . . ?
C27 C28 C29 118.2(5) . . ?
C27 C28 H28 120.9 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C46 C41 C42 115.6(4) . . ?
C46 C41 B1 122.0(4) . . ?
C42 C41 B1 121.9(5) . . ?
O5 C16 N1 117.6(4) . . ?
O5 C16 C15 118.4(4) . . ?
N1 C16 C15 124.0(4) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.3(5) . . ?
C27 C26 H26 118.8 . . ?
C45 C44 H44 121.0 . . ?
C45 C44 C43 118.0(5) . . ?
C43 C44 H44 121.0 . . ?
C54 C49 C50 115.3(5) . . ?
C54 C49 B1 124.6(4) . . ?
C50 C49 B1 119.8(5) . . ?
C38 C37 C40 120.5(5) . . ?
C36 C37 C38 120.4(5) . . ?
C36 C37 C40 119.0(5) . . ?
C44 C43 C47 120.2(5) . . ?
C42 C43 C44 120.0(5) . . ?
C42 C43 C47 119.8(5) . . ?
C16 C15 H15 121.1 . . ?
C16 C15 C14 117.8(5) . . ?
C14 C15 H15 121.1 . . ?
O3 C3 Re1 170.1(5) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.8(5) . . ?
C51 C50 H50 119.1 . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.3(5) . . ?
C35 C34 H34 118.9 . . ?
C52 C51 C55 118.8(5) . . ?
C50 C51 C52 121.0(5) . . ?
C50 C51 C55 120.2(5) . . ?
C34 C35 C39 118.2(5) . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 C39 120.5(5) . . ?
O4 C12 N1 117.3(4) . . ?
O4 C12 C13 119.8(4) . . ?
N1 C12 C13 123.0(5) . . ?
C37 C36 H36 121.1 . . ?
C35 C36 C37 117.7(5) . . ?
C35 C36 H36 121.1 . . ?
F23 C56 C53 111.7(4) . . ?
F24 C56 F23 105.3(4) . . ?
F24 C56 F22 107.8(5) . . ?
F24 C56 C53 112.8(4) . . ?
F22 C56 F23 105.8(5) . . ?
F22 C56 C53 112.9(5) . . ?
C23 C21 P2 106.4(4) . . ?
C24 C21 P2 115.4(5) . . ?
C24 C21 C23 104.7(5) . . ?
C22 C21 P2 108.2(5) . . ?
C22 C21 C23 111.4(6) . . ?
C22 C21 C24 110.6(5) . . ?
C19 C17 P2 107.6(4) . . ?
C20 C17 P2 115.7(4) . . ?
C20 C17 C19 108.5(4) . . ?
C18 C17 P2 107.3(4) . . ?
C18 C17 C19 111.2(5) . . ?
C18 C17 C20 106.6(5) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
C10 C8 P1 106.0(4) . . ?
C11 C8 P1 107.6(4) . . ?
C11 C8 C10 112.0(5) . . ?
C11 C8 C9 107.1(5) . . ?
C9 C8 P1 115.5(4) . . ?
C9 C8 C10 108.6(5) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F20 C55 C51 111.9(5) . . ?
F19 C55 F20 104.9(5) . . ?
F19 C55 C51 111.5(4) . . ?
F21 C55 F20 107.3(4) . . ?
F21 C55 F19 107.1(5) . . ?
F21 C55 C51 113.6(5) . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 C31 120.7(5) . . ?
C26 C27 C31 118.8(5) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
F6 C32 C29 112.0(5) . . ?
F5 C32 F6 105.8(5) . . ?
F5 C32 F4 106.6(5) . . ?
F5 C32 C29 112.1(5) . . ?
F4 C32 F6 106.4(5) . . ?
F4 C32 C29 113.4(5) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 C41 123.0(5) . . ?
C43 C42 H42 118.5 . . ?
O1 C1 Re1 168.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C7 C4 P1 105.8(4) . . ?
C6 C4 P1 116.9(5) . . ?
C6 C4 C7 105.3(6) . . ?
C5 C4 P1 108.1(5) . . ?
C5 C4 C7 111.9(6) . . ?
C5 C4 C6 108.9(6) . . ?
F8 C39 F7 104.1(5) . . ?
F8 C39 C35 112.4(4) . . ?
F7 C39 C35 111.5(5) . . ?
F9 C39 F8 108.2(5) . . ?
F9 C39 F7 106.2(5) . . ?
F9 C39 C35 113.8(5) . . ?
F14 C48 C45 111.6(4) . . ?
F15 C48 F14 105.9(5) . . ?
F15 C48 F13 106.6(4) . . ?
F15 C48 C45 113.5(5) . . ?
F13 C48 F14 105.4(5) . . ?
F13 C48 C45 113.3(4) . . ?
C25 B1 C33 102.5(4) . . ?
C25 B1 C49 111.6(4) . . ?
C41 B1 C25 114.3(4) . . ?
C41 B1 C33 113.2(4) . . ?
C41 B1 C49 103.5(4) . . ?
C49 B1 C33 112.1(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F10 C40 F11 102.4(6) . . ?
F10 C40 F12 111.9(6) . . ?
F10 C40 C37 114.7(5) . . ?
F11 C40 C37 111.0(5) . . ?
F12 C40 F11 101.5(5) . . ?
F12 C40 C37 113.8(5) . . ?
F16 C47 F18 108.4(6) . . ?
F16 C47 F17 105.1(6) . . ?
F16 C47 C43 113.8(5) . . ?
F18 C47 F17 105.0(6) . . ?
F18 C47 C43 112.9(5) . . ?
F17 C47 C43 111.0(5) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F3 C31 F2 104.9(5) . . ?
F3 C31 C27 112.7(5) . . ?
F2 C31 C27 112.0(5) . . ?
F1 C31 F3 106.4(5) . . ?
F1 C31 F2 107.1(6) . . ?
F1 C31 C27 113.2(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
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 P2 2.4213(11) . ?
Re1 P1 2.4176(11) . ?
Re1 N1 2.172(4) . ?
Re1 C2 1.942(5) . ?
Re1 C3 2.024(6) . ?
Re1 C1 1.977(6) . ?
P2 O5 1.669(4) . ?
P2 C21 1.883(6) . ?
P2 C17 1.879(5) . ?
P1 O4 1.673(4) . ?
P1 C8 1.879(5) . ?
P1 C4 1.874(6) . ?
F8 C39 1.343(7) . ?
F3 C31 1.337(7) . ?
F23 C56 1.350(6) . ?
F14 C48 1.355(7) . ?
O5 C16 1.345(6) . ?
F15 C48 1.328(6) . ?
F24 C56 1.327(6) . ?
F20 C55 1.347(7) . ?
F6 C32 1.341(7) . ?
F5 C32 1.326(7) . ?
F19 C55 1.339(7) . ?
F13 C48 1.339(7) . ?
F21 C55 1.321(7) . ?
O4 C12 1.344(6) . ?
F22 C56 1.330(7) . ?
O3 C3 1.105(7) . ?
F7 C39 1.362(8) . ?
O2 C2 1.133(7) . ?
F2 C31 1.340(8) . ?
N1 C16 1.361(6) . ?
N1 C12 1.360(6) . ?
F4 C32 1.328(7) . ?
O1 C1 1.141(8) . ?
F1 C31 1.321(7) . ?
F10 C40 1.298(7) . ?
F16 C47 1.312(7) . ?
F18 C47 1.317(9) . ?
F17 C47 1.341(8) . ?
F11 C40 1.358(8) . ?
F12 C40 1.311(7) . ?
F9 C39 1.309(7) . ?
C25 C30 1.392(8) . ?
C25 C26 1.400(7) . ?
C25 B1 1.634(8) . ?
C54 H54 0.9500 . ?
C54 C53 1.394(8) . ?
C54 C49 1.389(8) . ?
C53 C52 1.380(7) . ?
C53 C56 1.502(8) . ?
C33 C38 1.398(7) . ?
C33 C34 1.389(7) . ?
C33 B1 1.649(7) . ?
C29 C30 1.393(7) . ?
C29 C28 1.394(7) . ?
C29 C32 1.500(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.393(7) . ?
C45 C46 1.392(7) . ?
C45 C44 1.384(8) . ?
C45 C48 1.498(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.394(8) . ?
C30 H30 0.9500 . ?
C46 H46 0.9500 . ?
C46 C41 1.393(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.388(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.553(8) . ?
C41 C42 1.397(7) . ?
C41 B1 1.630(7) . ?
C16 C15 1.367(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.392(8) . ?
C49 C50 1.425(7) . ?
C49 B1 1.641(8) . ?
C37 C36 1.384(7) . ?
C37 C40 1.488(8) . ?
C43 C42 1.389(7) . ?
C43 C47 1.495(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.394(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(7) . ?
C51 C55 1.501(7) . ?
C35 C36 1.381(8) . ?
C35 C39 1.506(7) . ?
C12 C13 1.368(8) . ?
C36 H36 0.9500 . ?
C21 C23 1.547(8) . ?
C21 C24 1.544(9) . ?
C21 C22 1.515(10) . ?
C17 C20 1.537(7) . ?
C17 C18 1.524(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C8 1.542(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C8 1.528(9) . ?
C8 C9 1.530(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 C31 1.492(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C4 1.561(9) . ?
C42 H42 0.9500 . ?
C14 H14 0.9500 . ?
C4 C6 1.543(10) . ?
C4 C5 1.540(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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
Re1 P2 O5 C16 -11.6(5) . . . . ?
Re1 P2 C21 C23 49.7(5) . . . . ?
Re1 P2 C21 C24 165.3(4) . . . . ?
Re1 P2 C21 C22 -70.1(4) . . . . ?
Re1 P2 C17 C19 48.9(4) . . . . ?
Re1 P2 C17 C20 170.4(3) . . . . ?
Re1 P2 C17 C18 -70.8(4) . . . . ?
Re1 P1 O4 C12 -17.0(4) . . . . ?
Re1 P1 C8 C10 54.2(4) . . . . ?
Re1 P1 C8 C11 -65.8(4) . . . . ?
Re1 P1 C8 C9 174.6(4) . . . . ?
Re1 P1 C4 C7 56.0(5) . . . . ?
Re1 P1 C4 C6 172.8(5) . . . . ?
Re1 P1 C4 C5 -64.0(5) . . . . ?
Re1 N1 C16 O5 7.5(7) . . . . ?
Re1 N1 C16 C15 -171.8(4) . . . . ?
Re1 N1 C12 O4 -7.3(7) . . . . ?
Re1 N1 C12 C13 172.6(5) . . . . ?
P2 O5 C16 N1 4.4(7) . . . . ?
P2 O5 C16 C15 -176.2(4) . . . . ?
P1 O4 C12 N1 17.4(7) . . . . ?
P1 O4 C12 C13 -162.5(5) . . . . ?
O5 P2 C21 C23 -57.6(5) . . . . ?
O5 P2 C21 C24 58.0(5) . . . . ?
O5 P2 C21 C22 -177.5(4) . . . . ?
O5 P2 C17 C19 157.8(4) . . . . ?
O5 P2 C17 C20 -80.8(4) . . . . ?
O5 P2 C17 C18 38.1(4) . . . . ?
O5 C16 C15 C14 -179.0(5) . . . . ?
O4 P1 C8 C10 163.3(4) . . . . ?
O4 P1 C8 C11 43.3(4) . . . . ?
O4 P1 C8 C9 -76.3(5) . . . . ?
O4 P1 C4 C7 -51.5(5) . . . . ?
O4 P1 C4 C6 65.3(6) . . . . ?
O4 P1 C4 C5 -171.5(4) . . . . ?
O4 C12 C13 C14 177.9(6) . . . . ?
N1 C16 C15 C14 0.3(9) . . . . ?
N1 C12 C13 C14 -2.0(9) . . . . ?
C25 C26 C27 C28 2.1(7) . . . . ?
C25 C26 C27 C31 -178.0(5) . . . . ?
C54 C53 C52 C51 -0.1(7) . . . . ?
C54 C53 C56 F23 -72.1(6) . . . . ?
C54 C53 C56 F24 46.3(7) . . . . ?
C54 C53 C56 F22 168.8(4) . . . . ?
C54 C49 C50 C51 0.8(7) . . . . ?
C54 C49 B1 C25 -141.5(4) . . . . ?
C54 C49 B1 C33 -27.2(6) . . . . ?
C54 C49 B1 C41 95.1(5) . . . . ?
C53 C54 C49 C50 -0.7(7) . . . . ?
C53 C54 C49 B1 -174.1(4) . . . . ?
C53 C52 C51 C50 0.2(7) . . . . ?
C53 C52 C51 C55 179.8(4) . . . . ?
C33 C38 C37 C36 -2.4(9) . . . . ?
C33 C38 C37 C40 174.8(5) . . . . ?
C33 C34 C35 C36 -0.8(9) . . . . ?
C33 C34 C35 C39 179.6(5) . . . . ?
C29 C28 C27 C26 -1.0(7) . . . . ?
C29 C28 C27 C31 179.1(5) . . . . ?
C38 C33 C34 C35 -0.3(8) . . . . ?
C38 C33 B1 C25 -100.4(5) . . . . ?
C38 C33 B1 C41 23.2(7) . . . . ?
C38 C33 B1 C49 139.9(5) . . . . ?
C38 C37 C36 C35 1.1(8) . . . . ?
C38 C37 C40 F10 20.4(9) . . . . ?
C38 C37 C40 F11 -95.1(6) . . . . ?
C38 C37 C40 F12 151.1(6) . . . . ?
C45 C46 C41 C42 -1.3(7) . . . . ?
C45 C46 C41 B1 -173.1(5) . . . . ?
C45 C44 C43 C42 1.3(8) . . . . ?
C45 C44 C43 C47 -178.2(5) . . . . ?
C52 C53 C56 F23 105.2(5) . . . . ?
C52 C53 C56 F24 -136.4(5) . . . . ?
C52 C53 C56 F22 -13.9(7) . . . . ?
C52 C51 C55 F20 -49.8(7) . . . . ?
C52 C51 C55 F19 67.3(7) . . . . ?
C52 C51 C55 F21 -171.6(5) . . . . ?
C30 C25 C26 C27 -1.6(7) . . . . ?
C30 C25 B1 C33 83.7(5) . . . . ?
C30 C25 B1 C41 -39.1(6) . . . . ?
C30 C25 B1 C49 -156.1(4) . . . . ?
C30 C29 C28 C27 -0.4(7) . . . . ?
C30 C29 C32 F6 -78.9(6) . . . . ?
C30 C29 C32 F5 39.9(7) . . . . ?
C30 C29 C32 F4 160.7(5) . . . . ?
C46 C45 C44 C43 1.2(8) . . . . ?
C46 C45 C48 F14 89.1(6) . . . . ?
C46 C45 C48 F15 -151.5(5) . . . . ?
C46 C45 C48 F13 -29.7(7) . . . . ?
C46 C41 C42 C43 3.8(8) . . . . ?
C46 C41 B1 C25 -33.3(7) . . . . ?
C46 C41 B1 C33 -150.1(5) . . . . ?
C46 C41 B1 C49 88.3(6) . . . . ?
C28 C29 C30 C25 0.8(7) . . . . ?
C28 C29 C32 F6 98.2(6) . . . . ?
C28 C29 C32 F5 -143.1(5) . . . . ?
C28 C29 C32 F4 -22.3(7) . . . . ?
C28 C27 C31 F3 -14.4(7) . . . . ?
C28 C27 C31 F2 -132.4(5) . . . . ?
C28 C27 C31 F1 106.4(6) . . . . ?
C16 N1 C12 O4 180.0(5) . . . . ?
C16 N1 C12 C13 -0.1(8) . . . . ?
C16 C15 C14 C13 -2.5(9) . . . . ?
C26 C25 C30 C29 0.2(7) . . . . ?
C26 C25 B1 C33 -87.1(5) . . . . ?
C26 C25 B1 C41 150.1(4) . . . . ?
C26 C25 B1 C49 33.1(6) . . . . ?
C26 C27 C31 F3 165.7(5) . . . . ?
C26 C27 C31 F2 47.7(7) . . . . ?
C26 C27 C31 F1 -73.5(7) . . . . ?
C44 C45 C46 C41 -1.1(8) . . . . ?
C44 C45 C48 F14 -88.6(6) . . . . ?
C44 C45 C48 F15 30.8(7) . . . . ?
C44 C45 C48 F13 152.6(5) . . . . ?
C44 C43 C42 C41 -3.9(8) . . . . ?
C44 C43 C47 F16 -15.8(9) . . . . ?
C44 C43 C47 F18 -139.9(6) . . . . ?
C44 C43 C47 F17 102.5(6) . . . . ?
C49 C54 C53 C52 0.5(7) . . . . ?
C49 C54 C53 C56 177.8(4) . . . . ?
C49 C50 C51 C52 -0.5(7) . . . . ?
C49 C50 C51 C55 179.9(4) . . . . ?
C50 C49 B1 C25 45.4(6) . . . . ?
C50 C49 B1 C33 159.7(4) . . . . ?
C50 C49 B1 C41 -77.9(5) . . . . ?
C50 C51 C55 F20 129.8(5) . . . . ?
C50 C51 C55 F19 -113.1(6) . . . . ?
C50 C51 C55 F21 8.1(7) . . . . ?
C34 C33 C38 C37 1.9(8) . . . . ?
C34 C33 B1 C25 69.6(6) . . . . ?
C34 C33 B1 C41 -166.8(5) . . . . ?
C34 C33 B1 C49 -50.1(6) . . . . ?
C34 C35 C36 C37 0.4(9) . . . . ?
C34 C35 C39 F8 67.6(7) . . . . ?
C34 C35 C39 F7 -49.0(7) . . . . ?
C34 C35 C39 F9 -169.1(6) . . . . ?
C12 N1 C16 O5 -179.7(5) . . . . ?
C12 N1 C16 C15 1.0(8) . . . . ?
C12 C13 C14 C15 3.3(9) . . . . ?
C36 C37 C40 F10 -162.4(6) . . . . ?
C36 C37 C40 F11 82.1(7) . . . . ?
C36 C37 C40 F12 -31.7(9) . . . . ?
C36 C35 C39 F8 -112.0(6) . . . . ?
C36 C35 C39 F7 131.5(6) . . . . ?
C36 C35 C39 F9 11.4(9) . . . . ?
C56 C53 C52 C51 -177.4(4) . . . . ?
C21 P2 O5 C16 110.1(5) . . . . ?
C21 P2 C17 C19 -98.2(4) . . . . ?
C21 P2 C17 C20 23.2(5) . . . . ?
C21 P2 C17 C18 142.0(4) . . . . ?
C17 P2 O5 C16 -134.6(5) . . . . ?
C17 P2 C21 C23 -162.9(4) . . . . ?
C17 P2 C21 C24 -47.3(6) . . . . ?
C17 P2 C21 C22 77.2(4) . . . . ?
C8 P1 O4 C12 -139.5(4) . . . . ?
C8 P1 C4 C7 -157.3(4) . . . . ?
C8 P1 C4 C6 -40.5(7) . . . . ?
C8 P1 C4 C5 82.8(5) . . . . ?
C32 C29 C30 C25 177.8(5) . . . . ?
C32 C29 C28 C27 -177.4(5) . . . . ?
C42 C41 B1 C25 155.4(5) . . . . ?
C42 C41 B1 C33 38.6(7) . . . . ?
C42 C41 B1 C49 -83.0(6) . . . . ?
C42 C43 C47 F16 164.7(6) . . . . ?
C42 C43 C47 F18 40.6(8) . . . . ?
C42 C43 C47 F17 -77.0(8) . . . . ?
C4 P1 O4 C12 104.3(5) . . . . ?
C4 P1 C8 C10 -92.4(5) . . . . ?
C4 P1 C8 C11 147.6(4) . . . . ?
C4 P1 C8 C9 28.0(6) . . . . ?
C39 C35 C36 C37 179.9(5) . . . . ?
C48 C45 C46 C41 -178.8(5) . . . . ?
C48 C45 C44 C43 178.8(5) . . . . ?
B1 C25 C30 C29 -171.0(4) . . . . ?
B1 C25 C26 C27 169.7(4) . . . . ?
B1 C33 C38 C37 172.4(5) . . . . ?
B1 C33 C34 C35 -171.2(5) . . . . ?
B1 C41 C42 C43 175.6(5) . . . . ?
B1 C49 C50 C51 174.4(4) . . . . ?
C40 C37 C36 C35 -176.1(5) . . . . ?
C47 C43 C42 C41 175.6(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.9841 3.5601 1.8215 0.1905 0.7964 0.5740
6.5616 1.1525 -7.2919 -0.0578 -0.2444 -0.9680
-1.9982 6.8095 -7.9538 0.1910 0.7945 -0.5765
-0.8633 -5.9034 9.1323 -0.1317 -0.5463 0.8272
4.9164 -6.7803 5.3977 -0.2284 -0.9518 0.2048
-7.1885 -3.0543 4.4492 -0.2963 0.3458 0.8903
2.3847 2.0974 -10.5849 -0.2688 0.3156 -0.9100
7.3248 3.0354 -3.8887 0.3279 -0.3828 -0.8637
2.5214 -0.3122 10.0633 0.5724 -0.6704 0.4721
-3.0206 -7.9762 3.7302 -0.6842 -0.2030 0.7005
0.1239 8.7800 1.4787 0.9418 0.2793 -0.1870
