#------------------------------------------------------------------------------
#$Date: 2023-08-08 00:55:30 +0300 (Tue, 08 Aug 2023) $
#$Revision: 285571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132000.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_7132000
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         'C23 H39 N O4 P2 Re, C32 H12 B F24'
_chemical_formula_sum            'C55 H51 B F24 N O4 P2 Re'
_chemical_formula_weight         1504.91
_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                106.7050(10)
_cell_angle_beta                 93.6650(10)
_cell_angle_gamma                98.2320(10)
_cell_formula_units_Z            2
_cell_length_a                   12.87470(10)
_cell_length_b                   14.51620(10)
_cell_length_c                   17.7612(2)
_cell_measurement_reflns_used    29069
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      76.6520
_cell_measurement_theta_min      3.4770
_cell_volume                     3127.18(5)
_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      air
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00  -3.00   0.50    1.00    --  -48.95 112.00  63.00  142
  2  ω     32.00  57.00   0.50    1.00    --   48.95-112.00 -29.00   50
  3  ω    115.00 145.00   0.50    3.05    --  107.75 112.00  63.00   60
  4  ω     51.00 108.00   0.50    3.05    --  107.75-112.00 -29.00  114
  5  ω    -61.00  18.00   0.50    1.00    --  -48.95  37.00 120.00  158
  6  ω   -119.00 -94.00   0.50    1.00    --  -48.95-125.00 150.00   50
  7  ω   -118.00 -91.00   0.50    1.00    --  -48.95-125.00  60.00   54
  8  ω   -122.00 -26.00   0.50    1.00    --  -48.95 -77.00 -30.00  192
  9  ω    -51.00  23.00   0.50    1.00    --  -48.95  37.00  30.00  148
 10  ω   -116.00 -77.00   0.50    1.00    --  -48.95-125.00  30.00   78
 11  ω      7.00  77.00   0.50    1.00    --   48.95 -99.00 -30.00  140
 12  ω     34.00  72.00   0.50    1.00    --   48.95-125.00 -60.00   76
 13  ω     35.00 100.00   0.50    3.05    --  107.75 -37.00 -90.00  130
 14  ω     62.00 106.00   0.50    3.05    --  107.75 -99.00  30.00   88
 15  ω     38.00 121.00   0.50    3.05    --  107.75 -19.00  30.00  166
 16  ω     95.00 159.00   0.50    3.05    --  107.75  37.00  30.00  128
 17  ω     79.00 105.00   0.50    3.05    --  107.75 -99.00 -30.00   52
 18  ω     37.00 106.00   0.50    3.05    --  107.75 -99.00-120.00  138
 19  ω    124.00 166.00   0.50    3.05    --  107.75 125.00 -90.00   84
 20  ω     40.00 117.00   0.50    3.05    --  107.75 -37.00 150.00  154
 21  ω     37.00  87.00   0.50    3.05    --  107.75 -99.00  60.00  100
 22  ω     65.00 106.00   0.50    3.05    --  107.75 -99.00  90.00   82
 23  ω     95.00 165.00   0.50    3.05    --  107.75  37.00 -90.00  140
 24  ω     69.00 111.00   0.50    3.05    --  107.75-125.00-120.00   84
 25  ω     42.00  88.00   0.50    3.05    --  107.75-125.00   0.00   92
 26  ω     58.00  84.00   0.50    3.05    --  107.75 -99.00   0.00   52
 27  ω     98.00 147.00   0.50    3.05    --  107.75 125.00-180.00   98
 28  ω     43.00 120.00   0.50    3.05    --  107.75 -37.00  30.00  154
 29  ω     38.00 107.00   0.50    3.05    --  107.75-125.00-150.00  138
 30  ω     96.00 177.00   0.50    3.05    --  107.75  37.00   0.00  162
;
_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      -0.0091661000
_diffrn_orient_matrix_UB_12      -0.0019698000
_diffrn_orient_matrix_UB_13      0.0856025000
_diffrn_orient_matrix_UB_21      -0.0034188000
_diffrn_orient_matrix_UB_22      0.1102247000
_diffrn_orient_matrix_UB_23      0.0259745000
_diffrn_orient_matrix_UB_31      -0.1212592000
_diffrn_orient_matrix_UB_32      -0.0220223000
_diffrn_orient_matrix_UB_33      -0.0173366000
_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  0.0356
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37887
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.980
_diffrn_reflns_theta_min         3.489
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87814
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         12765
_refine_ls_number_restraints     223
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0323P)²+0.4681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11736
_reflns_number_total             12765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03201a2.cif
_cod_data_source_block           asw23023
_cod_database_code               7132000
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Re1 B1 F24 C55 H51 P2 N1 O4'
_chemical_oxdiff_usercomment     JG091-RT
_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   0.654
_shelx_estimated_absorpt_t_min   0.420
_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. Restrained distances
 C31-F6 \\sim C31-F5 \\sim C31-F4A \\sim C31-F5A \\sim C31-F6A \\sim C31-F4
 with sigma of 0.02
 C55-F22 \\sim C55-F24 \\sim C55-F23A \\sim C55-F22A \\sim C55-F24A \\sim
C55-F23
 with sigma of 0.02
 C46-F15 \\sim C46-F14 \\sim C46-F15A \\sim C46-F15A \\sim C46-F15A \\sim
C46-F13
 with sigma of 0.02
 C30-F3 \\sim C30-F2 \\sim C30-F1 \\sim C30-F3A \\sim C30-F2A \\sim C30-F1A
 with sigma of 0.02
 C47-F18 \\sim C47-F16A \\sim C47-F17A \\sim C47-F18A \\sim C47-F17 \\sim
C47-F16
 with sigma of 0.02
 C39-F10 \\sim C39-F12 \\sim C39-F11 \\sim C39-F12A \\sim C39-F10A \\sim
C39-F12A
 with sigma of 0.02
 C38-F9 \\sim C38-F8 \\sim C38-F8A \\sim C38-F9A \\sim C38-F7A \\sim C38-F7
 with sigma of 0.02
 C54-F19 \\sim C54-F21 \\sim C54-F20 \\sim C54-F20A \\sim C54-F19A \\sim
C54-F21A
 with sigma of 0.02
 F6-F5 \\sim F6-F4 \\sim F5-F4 \\sim F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.04
 F19-F20 \\sim F21-F20 \\sim F20A-F19A \\sim F20A-F21A
 with sigma of 0.04
 F9-F8 \\sim F9-F7 \\sim F8-F7 \\sim F8A-F9A \\sim F8A-F7A \\sim F9A-F7A
 with sigma of 0.04
 F18-F17 \\sim F18-F16 \\sim F16A-F17A \\sim F16A-F18A \\sim F17A-F18A \\sim
F17-F16
 with sigma of 0.04
 F10-F12 \\sim F10-F11 \\sim F12-F11 \\sim F12A-F10A \\sim F12A-F11A \\sim
F10A-F11A
 with sigma of 0.04
 F3-F2 \\sim F3-F1 \\sim F2-F1 \\sim F3A-F2A \\sim F3A-F1A \\sim F2A-F1A
 with sigma of 0.04
 F15-F14 \\sim F15-F13 \\sim F14-F13 \\sim F15A-F14A \\sim F15A-F13A \\sim
F14A-F13A
 with sigma of 0.04
 F22-F24 \\sim F22-F23 \\sim F24-F23 \\sim F23A-F22A \\sim F23A-F24A \\sim
F22A-F24A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F10 \\sim F12 \\sim F11: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F16 \\sim F18 \\sim F17: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F21 \\sim F19 \\sim F20: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 F11, F12, F10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F18, F16, F17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F20A)=Sof(F19A)=Sof(F21A)=1-FVAR(1)
 Sof(F19)=Sof(F21)=Sof(F20)=FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F4)=Sof(F6)=Sof(F5)=FVAR(2)
 Sof(F8A)=Sof(F9A)=Sof(F7A)=1-FVAR(3)
 Sof(F7)=Sof(F9)=Sof(F8)=FVAR(3)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(4)
 Sof(F17)=Sof(F16)=Sof(F18)=FVAR(4)
 Sof(F12A)=Sof(F10A)=Sof(F11A)=1-FVAR(5)
 Sof(F12)=Sof(F10)=Sof(F11)=FVAR(5)
 Sof(F3A)=Sof(F2A)=Sof(F1A)=1-FVAR(6)
 Sof(F2)=Sof(F1)=Sof(F3)=FVAR(6)
 Sof(F15A)=Sof(F14A)=Sof(F13A)=1-FVAR(7)
 Sof(F15)=Sof(F13)=Sof(F14)=FVAR(7)
 Sof(F23A)=Sof(F22A)=Sof(F24A)=1-FVAR(8)
 Sof(F23)=Sof(F24)=Sof(F22)=FVAR(8)
6.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C41(H41), C53(H53), C45(H45), C27(H27), C51(H51), C49(H49),
 C29(H29), C25(H25), C35(H35), C43(H43), C37(H37), C14(H14), C13(H13), C12(H12)
6.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C18(H18A,H18B,
 H18C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C)
;
_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 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.820
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 0.73757(2) 1.07207(2) 0.84874(2) 0.04456(4) Uani 1 1 d . . . . .
P2 P 0.84715(5) 0.97694(5) 0.76918(4) 0.05357(14) Uani 1 1 d . . . . .
P1 P 0.64159(5) 1.20347(5) 0.88794(4) 0.05550(14) Uani 1 1 d . . . . .
O3 O 0.68230(15) 1.26962(14) 0.82867(13) 0.0646(5) Uani 1 1 d . . . . .
N1 N 0.79923(14) 1.16537(14) 0.78210(11) 0.0442(4) Uani 1 1 d . . . . .
O4 O 0.91254(15) 1.05857(14) 0.73136(13) 0.0667(5) Uani 1 1 d . . . . .
C33 C 0.41040(18) 0.28520(17) 0.61665(15) 0.0487(5) Uani 1 1 d . . . . .
H33 H 0.459402 0.340066 0.619362 0.058 Uiso 1 1 calc R U . . .
C41 C 0.18889(18) 0.36372(18) 0.79110(15) 0.0493(5) Uani 1 1 d . . . . .
H41 H 0.234553 0.319002 0.788555 0.059 Uiso 1 1 calc R U . . .
C34 C 0.43792(18) 0.19362(18) 0.58748(16) 0.0522(5) Uani 1 1 d . . . . .
C40 C 0.18718(16) 0.41258(16) 0.73386(14) 0.0441(4) Uani 1 1 d . . . . .
F23 F -0.1117(9) 0.3705(9) 0.5082(8) 0.101(3) Uani 0.55(4) 1 d D . P A 1
O1 O 0.8862(2) 1.1314(2) 0.99814(15) 0.1086(9) Uani 1 1 d . . . . .
C53 C 0.10909(18) 0.37194(17) 0.55516(14) 0.0486(5) Uani 1 1 d . . . . .
H53 H 0.066022 0.347244 0.587378 0.058 Uiso 1 1 calc R U . . .
F2 F 0.6513(7) 0.4954(4) 0.8219(7) 0.112(3) Uani 0.53(2) 1 d D . P B 1
C48 C 0.21540(18) 0.40752(16) 0.58204(14) 0.0461(5) Uani 1 1 d . . . . .
C45 C 0.11803(18) 0.47989(18) 0.74242(14) 0.0495(5) Uani 1 1 d . . . . .
H45 H 0.114358 0.514266 0.705763 0.059 Uiso 1 1 calc R U . . .
C27 C 0.5053(2) 0.6725(2) 0.78663(17) 0.0576(6) Uani 1 1 d . . . . .
H27 H 0.551747 0.729541 0.813337 0.069 Uiso 1 1 calc R U . . .
C51 C 0.1267(2) 0.4075(2) 0.43164(16) 0.0602(6) Uani 1 1 d . . . . .
H51 H 0.097638 0.407896 0.382462 0.072 Uiso 1 1 calc R U . . .
C49 C 0.2759(2) 0.44100(19) 0.52969(15) 0.0531(5) Uani 1 1 d . . . . .
H49 H 0.347756 0.463341 0.544409 0.064 Uiso 1 1 calc R U . . .
C32 C 0.31097(17) 0.29779(17) 0.64222(14) 0.0461(5) Uani 1 1 d . . . . .
C29 C 0.34741(19) 0.58995(18) 0.69976(16) 0.0516(5) Uani 1 1 d . . . . .
H29 H 0.288927 0.593776 0.667953 0.062 Uiso 1 1 calc R U . . .
C25 C 0.45215(18) 0.49861(18) 0.75426(15) 0.0489(5) Uani 1 1 d . . . . .
H25 H 0.465158 0.439716 0.760543 0.059 Uiso 1 1 calc R U . . .
F24 F -0.0679(11) 0.2376(6) 0.4494(14) 0.114(4) Uani 0.55(4) 1 d D . P A 1
C44 C 0.05453(18) 0.4974(2) 0.80365(15) 0.0540(5) Uani 1 1 d . . . . .
C35 C 0.3674(2) 0.10974(18) 0.58171(17) 0.0580(6) Uani 1 1 d . . . . .
H35 H 0.385827 0.048332 0.562070 0.070 Uiso 1 1 calc R U . . .
C11 C 0.76026(19) 1.24783(17) 0.78388(15) 0.0497(5) Uani 1 1 d . . . . .
C42 C 0.12391(19) 0.3802(2) 0.85208(15) 0.0542(5) Uani 1 1 d . . . . .
F1 F 0.7017(4) 0.6400(8) 0.8354(7) 0.104(3) Uani 0.53(2) 1 d D . P B 1
C24 C 0.36230(17) 0.49860(17) 0.70605(14) 0.0464(5) Uani 1 1 d . . . . .
C50 C 0.2326(2) 0.4421(2) 0.45686(16) 0.0599(6) Uani 1 1 d . . . . .
C26 C 0.52319(18) 0.58350(19) 0.79338(15) 0.0527(5) Uani 1 1 d . . . . .
C15 C 0.87507(18) 1.14118(19) 0.73377(16) 0.0531(5) Uani 1 1 d . . . . .
C52 C 0.0653(2) 0.37225(18) 0.48133(15) 0.0528(5) Uani 1 1 d . . . . .
C43 C 0.05641(19) 0.4464(2) 0.85850(15) 0.0575(6) Uani 1 1 d . . . . .
H43 H 0.012839 0.456817 0.898866 0.069 Uiso 1 1 calc R U . . .
O2 O 0.6221(2) 0.9234(2) 0.91984(18) 0.1043(9) Uani 1 1 d . . . . .
C2 C 0.6646(2) 0.9789(2) 0.89301(18) 0.0667(7) Uani 1 1 d . . . . .
C22 C 1.0092(3) 0.8625(3) 0.7424(3) 0.0974(12) Uani 1 1 d . . . . .
H22A H 0.959706 0.804527 0.715132 0.146 Uiso 1 1 calc R U . . .
H22B H 1.070254 0.844908 0.765105 0.146 Uiso 1 1 calc R U . . .
H22C H 1.030091 0.897195 0.705749 0.146 Uiso 1 1 calc R U . . .
C37 C 0.24155(19) 0.21140(18) 0.63523(16) 0.0535(5) Uani 1 1 d . . . . .
H37 H 0.174375 0.215621 0.650855 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4171(2) 0.67491(19) 0.73948(17) 0.0561(6) Uani 1 1 d . . . . .
F22 F -0.0860(12) 0.3385(19) 0.3879(8) 0.125(4) Uani 0.55(4) 1 d D . P A 1
C1 C 0.8296(2) 1.1093(2) 0.94040(19) 0.0698(7) Uani 1 1 d . . . . .
F15 F 0.1989(7) 0.2719(10) 0.9066(6) 0.137(5) Uani 0.587(17) 1 d D . P C 1
F3 F 0.6107(10) 0.6030(17) 0.9182(5) 0.156(7) Uani 0.53(2) 1 d D . P B 1
C14 C 0.9135(2) 1.1977(2) 0.68806(19) 0.0664(7) Uani 1 1 d . . . . .
H14 H 0.965400 1.179749 0.655298 0.080 Uiso 1 1 calc R U . . .
F17 F -0.0840(6) 0.5477(7) 0.7476(3) 0.119(3) Uani 0.653(15) 1 d D . P D 1
C36 C 0.2689(2) 0.12016(19) 0.60603(18) 0.0591(6) Uani 1 1 d . . . . .
F19 F 0.2613(10) 0.502(2) 0.3484(10) 0.263(12) Uani 0.467(11) 1 d D . P E 1
F13 F 0.0369(7) 0.2639(7) 0.9021(7) 0.136(4) Uani 0.587(17) 1 d D . P C 1
F12 F 0.0991(8) 0.0435(7) 0.6183(14) 0.155(7) Uani 0.49(2) 1 d D . P F 1
F7 F 0.6135(5) 0.2600(3) 0.5780(8) 0.118(4) Uani 0.544(12) 1 d D . P G 1
F16 F -0.0720(8) 0.5813(10) 0.8675(4) 0.164(5) Uani 0.653(15) 1 d D . P D 1
C13 C 0.8729(2) 1.2816(2) 0.6923(2) 0.0683(7) Uani 1 1 d . . . . .
H13 H 0.898018 1.321045 0.662095 0.082 Uiso 1 1 calc R U . . .
C20 C 0.9576(2) 0.9275(2) 0.8080(2) 0.0733(8) Uani 1 1 d . . . . .
C7 C 0.4979(2) 1.1739(3) 0.8528(2) 0.0793(9) Uani 1 1 d . . . . .
F4 F 0.4553(7) 0.8453(3) 0.7805(7) 0.134(5) Uani 0.66(2) 1 d D . P H 1
C12 C 0.7961(2) 1.3079(2) 0.74014(19) 0.0630(7) Uani 1 1 d . . . . .
H12 H 0.768861 1.364622 0.743032 0.076 Uiso 1 1 calc R U . . .
C30 C 0.6186(2) 0.5787(2) 0.84341(19) 0.0699(7) Uani 1 1 d D . . . .
C23 C 0.9113(3) 0.8702(3) 0.8620(3) 0.0949(12) Uani 1 1 d . . . . .
H23A H 0.888968 0.914349 0.907158 0.142 Uiso 1 1 calc R U . . .
H23B H 0.964072 0.838081 0.879384 0.142 Uiso 1 1 calc R U . . .
H23C H 0.851787 0.822464 0.833376 0.142 Uiso 1 1 calc R U . . .
F10 F 0.1760(12) -0.0290(8) 0.5258(5) 0.141(6) Uani 0.49(2) 1 d D . P F 1
C19 C 0.8262(4) 0.8700(4) 0.6039(2) 0.1066(13) Uani 1 1 d . . . . .
H19A H 0.855452 0.930054 0.594928 0.160 Uiso 1 1 calc R U . . .
H19B H 0.777433 0.831074 0.559120 0.160 Uiso 1 1 calc R U . . .
H19C H 0.881985 0.834906 0.611102 0.160 Uiso 1 1 calc R U . . .
C18 C 0.7217(3) 0.7983(3) 0.6960(3) 0.0955(12) Uani 1 1 d . . . . .
H18A H 0.777427 0.762965 0.702851 0.143 Uiso 1 1 calc R U . . .
H18B H 0.671158 0.758663 0.652679 0.143 Uiso 1 1 calc R U . . .
H18C H 0.687660 0.814381 0.743485 0.143 Uiso 1 1 calc R U . . .
C16 C 0.7680(3) 0.8922(2) 0.6785(2) 0.0726(8) Uani 1 1 d . . . . .
B1 B 0.26991(19) 0.40288(19) 0.66616(16) 0.0446(5) Uani 1 1 d . . . . .
C3 C 0.6757(4) 1.2977(3) 0.9855(2) 0.0911(11) Uani 1 1 d . . . . .
C38 C 0.5448(2) 0.1831(2) 0.5609(2) 0.0709(8) Uani 1 1 d D . . . .
C9 C 0.4384(3) 1.1375(4) 0.9136(3) 0.1236(19) Uani 1 1 d . . . . .
H9A H 0.471200 1.087543 0.926028 0.185 Uiso 1 1 calc R U . . .
H9B H 0.366322 1.111419 0.892053 0.185 Uiso 1 1 calc R U . . .
H9C H 0.440380 1.190858 0.960833 0.185 Uiso 1 1 calc R U . . .
C46 C 0.1278(3) 0.3250(3) 0.9112(2) 0.0810(9) Uani 1 1 d D . . . .
F6 F 0.2975(4) 0.7812(5) 0.7431(9) 0.138(4) Uani 0.66(2) 1 d D . P H 1
C47 C -0.0143(3) 0.5733(3) 0.8107(2) 0.0819(10) Uani 1 1 d D . . . .
F9 F 0.5937(5) 0.1254(7) 0.5942(6) 0.109(3) Uani 0.544(12) 1 d D . P G 1
C5 C 0.6090(5) 1.3798(4) 0.9974(3) 0.139(2) Uani 1 1 d . . . . .
H5A H 0.614660 1.407868 0.954737 0.208 Uiso 1 1 calc R U . . .
H5B H 0.634385 1.429295 1.046629 0.208 Uiso 1 1 calc R U . . .
H5C H 0.536485 1.353503 0.998300 0.208 Uiso 1 1 calc R U . . .
C31 C 0.3938(3) 0.7700(2) 0.7311(2) 0.0789(9) Uani 1 1 d D . . . .
F8 F 0.5409(5) 0.1362(9) 0.4860(3) 0.116(4) Uani 0.544(12) 1 d D . P G 1
C55 C -0.0499(2) 0.3326(2) 0.45733(18) 0.0684(7) Uani 1 1 d D . . . .
F14 F 0.1340(14) 0.3814(6) 0.9827(4) 0.159(6) Uani 0.587(17) 1 d D . P C 1
C8 C 0.4514(3) 1.2575(4) 0.8345(3) 0.1166(17) Uani 1 1 d . . . . .
H8A H 0.452806 1.309353 0.882628 0.175 Uiso 1 1 calc R U . . .
H8B H 0.379865 1.234252 0.810626 0.175 Uiso 1 1 calc R U . . .
H8C H 0.492574 1.281438 0.798711 0.175 Uiso 1 1 calc R U . . .
C10 C 0.4879(3) 1.0902(4) 0.7760(3) 0.1022(13) Uani 1 1 d . . . . .
H10A H 0.529701 1.110968 0.739146 0.153 Uiso 1 1 calc R U . . .
H10B H 0.415315 1.071619 0.753866 0.153 Uiso 1 1 calc R U . . .
H10C H 0.512545 1.035427 0.786845 0.153 Uiso 1 1 calc R U . . .
F5 F 0.4080(13) 0.7764(6) 0.6620(4) 0.167(6) Uani 0.66(2) 1 d D . P H 1
C21 C 1.0399(3) 1.0145(3) 0.8565(3) 0.1026(14) Uani 1 1 d . . . . .
H21A H 1.067387 1.050925 0.822627 0.154 Uiso 1 1 calc R U . . .
H21B H 1.096412 0.991537 0.879723 0.154 Uiso 1 1 calc R U . . .
H21C H 1.007639 1.055776 0.897500 0.154 Uiso 1 1 calc R U . . .
C54 C 0.3019(3) 0.4834(3) 0.4052(2) 0.0864(10) Uani 1 1 d D . . . .
C17 C 0.6775(3) 0.9460(3) 0.6656(3) 0.0911(11) Uani 1 1 d . . . . .
H17A H 0.645038 0.965475 0.713617 0.137 Uiso 1 1 calc R U . . .
H17B H 0.625950 0.903533 0.624187 0.137 Uiso 1 1 calc R U . . .
H17C H 0.704769 1.002790 0.651010 0.137 Uiso 1 1 calc R U . . .
F21 F 0.3795(11) 0.4326(6) 0.3868(9) 0.160(7) Uani 0.467(11) 1 d D U P E 1
C39 C 0.1913(3) 0.0302(2) 0.6001(3) 0.0894(11) Uani 1 1 d D . . . .
C6 C 0.6621(5) 1.2463(5) 1.0502(2) 0.1291(19) Uani 1 1 d . . . . .
H6A H 0.589196 1.218592 1.047665 0.194 Uiso 1 1 calc R U . . .
H6B H 0.684537 1.292910 1.101253 0.194 Uiso 1 1 calc R U . . .
H6C H 0.704201 1.195484 1.041792 0.194 Uiso 1 1 calc R U . . .
C4 C 0.7920(4) 1.3433(3) 0.9878(3) 0.1163(16) Uani 1 1 d . . . . .
H4A H 0.833406 1.292375 0.972082 0.174 Uiso 1 1 calc R U . . .
H4B H 0.817917 1.383799 1.040508 0.174 Uiso 1 1 calc R U . . .
H4C H 0.797087 1.382067 0.952138 0.174 Uiso 1 1 calc R U . . .
F11 F 0.2255(9) -0.0244(9) 0.6389(11) 0.138(6) Uani 0.49(2) 1 d D . P F 1
F20 F 0.3605(12) 0.5667(6) 0.4484(6) 0.150(6) Uani 0.467(11) 1 d D U P E 1
F18 F 0.0399(5) 0.6567(4) 0.8161(10) 0.175(6) Uani 0.653(15) 1 d D . P D 1
F20A F 0.3980(4) 0.5034(16) 0.4261(7) 0.189(7) Uani 0.533(11) 1 d D . P E 2
F19A F 0.2667(9) 0.5572(5) 0.3899(6) 0.125(4) Uani 0.533(11) 1 d D . P E 2
F21A F 0.2877(8) 0.4223(4) 0.3310(4) 0.106(3) Uani 0.533(11) 1 d D . P E 2
F4A F 0.4721(8) 0.8253(10) 0.7157(15) 0.126(8) Uani 0.34(2) 1 d D . P H 2
F5A F 0.3191(14) 0.7639(7) 0.6759(13) 0.136(10) Uani 0.34(2) 1 d D . P H 2
F6A F 0.368(2) 0.8294(11) 0.7963(9) 0.159(13) Uani 0.34(2) 1 d D . P H 2
F8A F 0.5583(7) 0.2266(13) 0.5038(8) 0.142(4) Uani 0.456(12) 1 d D . P G 2
F9A F 0.5573(8) 0.0991(5) 0.5296(14) 0.206(10) Uani 0.456(12) 1 d D . P G 2
F7A F 0.6161(5) 0.2330(12) 0.6136(6) 0.158(6) Uani 0.456(12) 1 d D . P G 2
F16A F 0.0092(12) 0.6445(9) 0.8763(6) 0.116(5) Uani 0.347(15) 1 d D . P D 2
F17A F -0.1123(6) 0.5410(8) 0.810(2) 0.233(16) Uani 0.347(15) 1 d D . P D 2
F18A F -0.0093(14) 0.6218(11) 0.7575(7) 0.119(7) Uani 0.347(15) 1 d D . P D 2
F12A F 0.0994(8) 0.0338(10) 0.5687(13) 0.170(7) Uani 0.51(2) 1 d D . P F 2
F10A F 0.2175(13) -0.0492(5) 0.5643(17) 0.212(10) Uani 0.51(2) 1 d D . P F 2
F11A F 0.1730(17) 0.0275(13) 0.6721(6) 0.186(7) Uani 0.51(2) 1 d D . P F 2
F3A F 0.6685(11) 0.5099(11) 0.8118(7) 0.139(5) Uani 0.47(2) 1 d D . P B 2
F2A F 0.5889(11) 0.5526(17) 0.9050(8) 0.130(5) Uani 0.47(2) 1 d D . P B 2
F1A F 0.6828(16) 0.6583(9) 0.8735(18) 0.186(8) Uani 0.47(2) 1 d D . P B 2
F15A F 0.154(2) 0.2416(9) 0.8826(10) 0.179(9) Uani 0.413(17) 1 d D . P C 2
F14A F 0.2073(19) 0.3665(15) 0.9661(12) 0.204(10) Uani 0.413(17) 1 d D . P C 2
F13A F 0.0490(14) 0.314(2) 0.9447(15) 0.212(11) Uani 0.413(17) 1 d D . P C 2
F23A F -0.1053(10) 0.3532(15) 0.5178(7) 0.098(4) Uani 0.45(4) 1 d D . P A 2
F22A F -0.0899(15) 0.377(2) 0.4085(15) 0.120(5) Uani 0.45(4) 1 d D . P A 2
F24A F -0.0729(12) 0.2395(8) 0.4244(18) 0.116(6) Uani 0.45(4) 1 d D . P A 2
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
-7 6 1 0.0605
8 -1 1 0.0458
5 5 2 0.0944
-6 7 -5 0.0363
-8 2 -2 0.0585
8 -2 3 0.0493
6 6 -3 0.0688
-4 -7 5 0.0867
5 -8 6 0.0606
-6 4 -8 0.0297
4 5 -9 0.0476
4 -4 9 0.0528
-3 0 11 0.0806
-2 0 -10 0.0569
2 0 10 0.0799
4 -4 -8 0.0687
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
P2 Re1 P1 155.33(2) . . ?
N1 Re1 P2 77.88(5) . . ?
N1 Re1 P1 78.14(5) . . ?
C2 Re1 P2 101.13(10) . . ?
C2 Re1 P1 101.51(10) . . ?
C2 Re1 N1 170.20(10) . . ?
C1 Re1 P2 95.59(10) . . ?
C1 Re1 P1 95.89(10) . . ?
C1 Re1 N1 104.45(12) . . ?
C1 Re1 C2 85.34(14) . . ?
O4 P2 Re1 101.34(7) . . ?
O4 P2 C20 101.45(13) . . ?
O4 P2 C16 100.37(14) . . ?
C20 P2 Re1 124.62(12) . . ?
C16 P2 Re1 109.99(11) . . ?
C16 P2 C20 114.44(15) . . ?
O3 P1 Re1 100.91(7) . . ?
O3 P1 C7 99.22(13) . . ?
O3 P1 C3 99.95(16) . . ?
C7 P1 Re1 115.71(13) . . ?
C3 P1 Re1 121.23(14) . . ?
C3 P1 C7 114.10(19) . . ?
C11 O3 P1 121.25(16) . . ?
C11 N1 Re1 121.11(15) . . ?
C11 N1 C15 117.87(19) . . ?
C15 N1 Re1 120.95(15) . . ?
C15 O4 P2 119.69(15) . . ?
C34 C33 H33 118.9 . . ?
C34 C33 C32 122.2(2) . . ?
C32 C33 H33 118.9 . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.9(2) . . ?
C42 C41 H41 119.1 . . ?
C33 C34 C38 120.6(2) . . ?
C35 C34 C33 121.1(2) . . ?
C35 C34 C38 118.3(2) . . ?
C41 C40 B1 123.3(2) . . ?
C45 C40 C41 115.8(2) . . ?
C45 C40 B1 120.6(2) . . ?
C48 C53 H53 119.0 . . ?
C48 C53 C52 121.9(2) . . ?
C52 C53 H53 119.0 . . ?
C53 C48 C49 115.9(2) . . ?
C53 C48 B1 122.9(2) . . ?
C49 C48 B1 121.1(2) . . ?
C40 C45 H45 118.8 . . ?
C44 C45 C40 122.5(2) . . ?
C44 C45 H45 118.8 . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C28 C27 C26 118.6(2) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
C52 C51 C50 118.2(2) . . ?
C48 C49 H49 118.8 . . ?
C50 C49 C48 122.3(2) . . ?
C50 C49 H49 118.8 . . ?
C33 C32 B1 123.59(19) . . ?
C37 C32 C33 115.2(2) . . ?
C37 C32 B1 120.6(2) . . ?
C24 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C24 122.1(2) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C26 C25 C24 122.5(2) . . ?
C45 C44 C47 119.4(3) . . ?
C43 C44 C45 120.4(2) . . ?
C43 C44 C47 120.2(2) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.9(2) . . ?
C36 C35 H35 121.1 . . ?
O3 C11 N1 118.1(2) . . ?
O3 C11 C12 119.4(2) . . ?
N1 C11 C12 122.6(2) . . ?
C41 C42 C46 119.7(3) . . ?
C43 C42 C41 120.9(2) . . ?
C43 C42 C46 119.4(2) . . ?
C29 C24 B1 119.7(2) . . ?
C25 C24 C29 115.6(2) . . ?
C25 C24 B1 124.4(2) . . ?
C51 C50 C54 119.9(3) . . ?
C49 C50 C51 120.9(2) . . ?
C49 C50 C54 119.2(3) . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 C30 119.6(2) . . ?
C25 C26 C30 120.1(2) . . ?
N1 C15 C14 122.3(2) . . ?
O4 C15 N1 117.7(2) . . ?
O4 C15 C14 120.0(2) . . ?
C53 C52 C55 118.3(2) . . ?
C51 C52 C53 120.8(2) . . ?
C51 C52 C55 120.9(2) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 C44 118.6(2) . . ?
C42 C43 H43 120.7 . . ?
O2 C2 Re1 179.3(3) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C32 C37 H37 118.7 . . ?
C36 C37 C32 122.6(2) . . ?
C36 C37 H37 118.7 . . ?
C27 C28 C29 120.9(2) . . ?
C27 C28 C31 120.4(2) . . ?
C29 C28 C31 118.7(2) . . ?
O1 C1 Re1 178.8(3) . . ?
C15 C14 H14 121.0 . . ?
C15 C14 C13 118.1(3) . . ?
C13 C14 H14 121.0 . . ?
C35 C36 C37 121.1(2) . . ?
C35 C36 C39 118.7(3) . . ?
C37 C36 C39 120.2(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C22 C20 P2 112.8(3) . . ?
C22 C20 C23 110.8(3) . . ?
C23 C20 P2 106.6(2) . . ?
C21 C20 P2 107.4(2) . . ?
C21 C20 C22 109.3(3) . . ?
C21 C20 C23 109.8(4) . . ?
C9 C7 P1 108.8(3) . . ?
C9 C7 C8 111.2(3) . . ?
C8 C7 P1 114.6(3) . . ?
C10 C7 P1 104.8(2) . . ?
C10 C7 C9 109.1(4) . . ?
C10 C7 C8 108.1(4) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 H12 120.9 . . ?
F2 C30 F1 102.1(6) . . ?
F2 C30 C26 113.9(5) . . ?
F1 C30 C26 110.7(5) . . ?
F3 C30 F2 109.3(9) . . ?
F3 C30 F1 104.9(8) . . ?
F3 C30 C26 114.8(6) . . ?
F3A C30 C26 114.6(6) . . ?
F3A C30 F2A 100.4(9) . . ?
F2A C30 C26 109.2(6) . . ?
F1A C30 C26 116.3(7) . . ?
F1A C30 F3A 110.3(11) . . ?
F1A C30 F2A 104.2(10) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
C19 C16 P2 115.4(3) . . ?
C18 C16 P2 108.9(3) . . ?
C18 C16 C19 111.3(3) . . ?
C18 C16 C17 108.6(3) . . ?
C17 C16 P2 103.2(2) . . ?
C17 C16 C19 109.1(3) . . ?
C48 B1 C40 112.43(18) . . ?
C48 B1 C32 103.26(19) . . ?
C48 B1 C24 110.58(19) . . ?
C32 B1 C40 113.13(19) . . ?
C32 B1 C24 115.30(18) . . ?
C24 B1 C40 102.46(18) . . ?
C5 C3 P1 113.2(3) . . ?
C5 C3 C6 110.7(4) . . ?
C5 C3 C4 108.0(4) . . ?
C6 C3 P1 107.9(3) . . ?
C4 C3 P1 105.9(3) . . ?
C4 C3 C6 111.0(4) . . ?
F7 C38 C34 117.1(3) . . ?
F7 C38 F9 101.9(5) . . ?
F7 C38 F8 109.6(6) . . ?
F9 C38 C34 112.4(3) . . ?
F8 C38 C34 112.9(4) . . ?
F8 C38 F9 101.2(5) . . ?
F8A C38 C34 108.4(4) . . ?
F9A C38 C34 115.1(4) . . ?
F9A C38 F8A 104.0(9) . . ?
F9A C38 F7A 115.0(9) . . ?
F7A C38 C34 111.1(5) . . ?
F7A C38 F8A 101.8(7) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F15 C46 C42 116.2(4) . . ?
F15 C46 F13 105.1(7) . . ?
F15 C46 F14 109.0(7) . . ?
F13 C46 C42 109.5(5) . . ?
F14 C46 C42 112.0(5) . . ?
F14 C46 F13 104.1(6) . . ?
F15A C46 C42 112.5(7) . . ?
F15A C46 F14A 100.1(10) . . ?
F14A C46 C42 110.2(7) . . ?
F13A C46 C42 117.5(8) . . ?
F13A C46 F15A 107.7(12) . . ?
F13A C46 F14A 107.4(10) . . ?
F17 C47 C44 109.3(4) . . ?
F16 C47 C44 114.3(4) . . ?
F16 C47 F17 103.1(5) . . ?
F16 C47 F18 109.9(6) . . ?
F18 C47 C44 111.4(4) . . ?
F18 C47 F17 108.4(6) . . ?
F16A C47 C44 113.0(4) . . ?
F16A C47 F18A 101.2(8) . . ?
F17A C47 C44 113.7(6) . . ?
F17A C47 F16A 104.4(10) . . ?
F17A C47 F18A 106.2(10) . . ?
F18A C47 C44 116.9(4) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F4 C31 C28 112.7(4) . . ?
F6 C31 C28 112.1(4) . . ?
F6 C31 F4 106.9(5) . . ?
F5 C31 C28 111.1(4) . . ?
F5 C31 F4 105.8(5) . . ?
F5 C31 F6 107.8(6) . . ?
F4A C31 C28 115.4(5) . . ?
F4A C31 F5A 103.2(8) . . ?
F4A C31 F6A 100.9(9) . . ?
F5A C31 C28 115.9(5) . . ?
F5A C31 F6A 105.4(9) . . ?
F6A C31 C28 114.3(5) . . ?
F23 C55 F24 105.2(8) . . ?
F23 C55 C52 114.7(6) . . ?
F23 C55 F22 107.4(8) . . ?
F24 C55 C52 109.8(7) . . ?
F22 C55 F24 104.3(9) . . ?
F22 C55 C52 114.6(7) . . ?
F23A C55 C52 111.8(7) . . ?
F23A C55 F22A 103.6(10) . . ?
F22A C55 C52 110.4(9) . . ?
F24A C55 C52 115.4(8) . . ?
F24A C55 F23A 106.6(10) . . ?
F24A C55 F22A 108.4(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F19 C54 C50 119.4(6) . . ?
F19 C54 F21 112.5(11) . . ?
F19 C54 F20 105.1(11) . . ?
F21 C54 C50 110.4(5) . . ?
F20 C54 C50 109.4(5) . . ?
F20 C54 F21 97.8(7) . . ?
F20A C54 C50 117.4(4) . . ?
F20A C54 F19A 111.0(8) . . ?
F20A C54 F21A 107.4(8) . . ?
F19A C54 C50 111.0(4) . . ?
F19A C54 F21A 98.0(5) . . ?
F21A C54 C50 110.3(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F12 C39 C36 116.2(5) . . ?
F12 C39 F10 105.0(9) . . ?
F12 C39 F11 108.5(8) . . ?
F10 C39 C36 110.2(5) . . ?
F11 C39 C36 113.5(5) . . ?
F11 C39 F10 102.3(7) . . ?
F12A C39 C36 111.4(6) . . ?
F12A C39 F11A 102.9(8) . . ?
F10A C39 C36 116.0(5) . . ?
F10A C39 F12A 108.6(10) . . ?
F10A C39 F11A 107.7(9) . . ?
F11A C39 C36 109.4(5) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 2.3632(6) . ?
Re1 P1 2.3815(7) . ?
Re1 N1 2.1445(18) . ?
Re1 C2 1.916(3) . ?
Re1 C1 1.847(3) . ?
P2 O4 1.676(2) . ?
P2 C20 1.861(3) . ?
P2 C16 1.855(3) . ?
P1 O3 1.6772(19) . ?
P1 C7 1.862(3) . ?
P1 C3 1.854(4) . ?
O3 C11 1.337(3) . ?
N1 C11 1.356(3) . ?
N1 C15 1.359(3) . ?
O4 C15 1.346(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(3) . ?
C33 C32 1.404(3) . ?
C41 H41 0.9300 . ?
C41 C40 1.398(3) . ?
C41 C42 1.398(3) . ?
C34 C35 1.385(4) . ?
C34 C38 1.498(4) . ?
C40 C45 1.397(3) . ?
C40 B1 1.646(3) . ?
F23 C55 1.298(8) . ?
O1 C1 1.155(4) . ?
C53 H53 0.9300 . ?
C53 C48 1.393(3) . ?
C53 C52 1.395(4) . ?
F2 C30 1.298(7) . ?
C48 C49 1.397(3) . ?
C48 B1 1.633(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.389(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.381(4) . ?
C27 C28 1.378(4) . ?
C51 H51 0.9300 . ?
C51 C50 1.382(4) . ?
C51 C52 1.378(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.380(4) . ?
C32 C37 1.401(3) . ?
C32 B1 1.635(3) . ?
C29 H29 0.9300 . ?
C29 C24 1.401(3) . ?
C29 C28 1.388(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.394(3) . ?
C25 C26 1.393(4) . ?
F24 C55 1.331(9) . ?
C44 C43 1.383(4) . ?
C44 C47 1.493(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(4) . ?
C11 C12 1.377(3) . ?
C42 C43 1.372(4) . ?
C42 C46 1.495(4) . ?
F1 C30 1.332(7) . ?
C24 B1 1.643(3) . ?
C50 C54 1.505(4) . ?
C26 C30 1.491(4) . ?
C15 C14 1.377(4) . ?
C52 C55 1.499(4) . ?
C43 H43 0.9300 . ?
O2 C2 1.143(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C20 1.528(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.382(4) . ?
C28 C31 1.500(4) . ?
F22 C55 1.320(9) . ?
F15 C46 1.271(7) . ?
F3 C30 1.287(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.378(4) . ?
F17 C47 1.318(6) . ?
C36 C39 1.500(4) . ?
F19 C54 1.218(8) . ?
F13 C46 1.334(7) . ?
F12 C39 1.276(8) . ?
F7 C38 1.268(6) . ?
F16 C47 1.279(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.370(4) . ?
C20 C23 1.537(5) . ?
C20 C21 1.527(5) . ?
C7 C9 1.532(5) . ?
C7 C8 1.532(5) . ?
C7 C10 1.528(6) . ?
F4 C31 1.304(5) . ?
C12 H12 0.9300 . ?
C30 F3A 1.279(8) . ?
C30 F2A 1.318(9) . ?
C30 F1A 1.272(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
F10 C39 1.336(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C16 1.540(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C16 1.531(5) . ?
C16 C17 1.533(5) . ?
C3 C5 1.541(6) . ?
C3 C6 1.545(6) . ?
C3 C4 1.541(6) . ?
C38 F9 1.355(5) . ?
C38 F8 1.302(6) . ?
C38 F8A 1.347(8) . ?
C38 F9A 1.224(6) . ?
C38 F7A 1.247(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C46 F14 1.288(7) . ?
C46 F15A 1.275(10) . ?
C46 F14A 1.311(11) . ?
C46 F13A 1.223(11) . ?
F6 C31 1.297(6) . ?
C47 F18 1.283(7) . ?
C47 F16A 1.300(7) . ?
C47 F17A 1.281(8) . ?
C47 F18A 1.331(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C31 F5 1.280(6) . ?
C31 F4A 1.290(7) . ?
C31 F5A 1.304(9) . ?
C31 F6A 1.321(9) . ?
C55 F23A 1.313(8) . ?
C55 F22A 1.337(9) . ?
C55 F24A 1.291(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C54 F21 1.328(10) . ?
C54 F20 1.323(8) . ?
C54 F20A 1.236(7) . ?
C54 F19A 1.310(7) . ?
C54 F21A 1.344(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C39 F11 1.292(7) . ?
C39 F12A 1.290(9) . ?
C39 F10A 1.250(8) . ?
C39 F11A 1.325(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
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 O4 C15 -17.2(2) . . . . ?
Re1 P2 C20 C22 175.7(2) . . . . ?
Re1 P2 C20 C23 53.9(3) . . . . ?
Re1 P2 C20 C21 -63.8(3) . . . . ?
Re1 P2 C16 C19 146.8(3) . . . . ?
Re1 P2 C16 C18 -87.3(3) . . . . ?
Re1 P2 C16 C17 27.9(3) . . . . ?
Re1 P1 O3 C11 -7.9(2) . . . . ?
Re1 P1 C7 C9 88.7(3) . . . . ?
Re1 P1 C7 C8 -146.2(3) . . . . ?
Re1 P1 C7 C10 -27.8(3) . . . . ?
Re1 P1 C3 C5 176.3(3) . . . . ?
Re1 P1 C3 C6 -60.8(4) . . . . ?
Re1 P1 C3 C4 58.1(4) . . . . ?
Re1 N1 C11 O3 0.2(3) . . . . ?
Re1 N1 C11 C12 -178.2(2) . . . . ?
Re1 N1 C15 O4 -2.3(3) . . . . ?
Re1 N1 C15 C14 177.6(2) . . . . ?
P2 O4 C15 N1 14.4(3) . . . . ?
P2 O4 C15 C14 -165.4(2) . . . . ?
P1 O3 C11 N1 5.9(3) . . . . ?
P1 O3 C11 C12 -175.6(2) . . . . ?
O3 P1 C7 C9 -164.4(3) . . . . ?
O3 P1 C7 C8 -39.2(3) . . . . ?
O3 P1 C7 C10 79.1(3) . . . . ?
O3 P1 C3 C5 67.0(4) . . . . ?
O3 P1 C3 C6 -170.1(3) . . . . ?
O3 P1 C3 C4 -51.2(3) . . . . ?
O3 C11 C12 C13 -177.3(3) . . . . ?
N1 C11 C12 C13 1.1(4) . . . . ?
N1 C15 C14 C13 0.1(5) . . . . ?
O4 P2 C20 C22 -71.7(3) . . . . ?
O4 P2 C20 C23 166.4(3) . . . . ?
O4 P2 C20 C21 48.7(3) . . . . ?
O4 P2 C16 C19 40.5(3) . . . . ?
O4 P2 C16 C18 166.5(2) . . . . ?
O4 P2 C16 C17 -78.3(3) . . . . ?
O4 C15 C14 C13 179.9(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C33 C34 C38 F7 11.2(8) . . . . ?
C33 C34 C38 F9 128.8(6) . . . . ?
C33 C34 C38 F8 -117.5(7) . . . . ?
C33 C34 C38 F8A -57.7(9) . . . . ?
C33 C34 C38 F9A -173.6(15) . . . . ?
C33 C34 C38 F7A 53.4(11) . . . . ?
C33 C32 C37 C36 0.6(4) . . . . ?
C33 C32 B1 C40 -150.1(2) . . . . ?
C33 C32 B1 C48 88.1(3) . . . . ?
C33 C32 B1 C24 -32.6(3) . . . . ?
C41 C40 C45 C44 -0.2(3) . . . . ?
C41 C40 B1 C48 145.4(2) . . . . ?
C41 C40 B1 C32 28.9(3) . . . . ?
C41 C40 B1 C24 -95.8(2) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
C41 C42 C46 F15 6.5(9) . . . . ?
C41 C42 C46 F13 -112.2(7) . . . . ?
C41 C42 C46 F14 132.8(9) . . . . ?
C41 C42 C46 F15A -28.6(14) . . . . ?
C41 C42 C46 F14A 82.0(17) . . . . ?
C41 C42 C46 F13A -154.6(19) . . . . ?
C34 C33 C32 C37 -0.7(4) . . . . ?
C34 C33 C32 B1 -171.8(2) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C34 C35 C36 C39 179.9(3) . . . . ?
C40 C41 C42 C43 -0.8(4) . . . . ?
C40 C41 C42 C46 179.2(3) . . . . ?
C40 C45 C44 C43 -1.2(4) . . . . ?
C40 C45 C44 C47 177.6(3) . . . . ?
C53 C48 C49 C50 2.2(4) . . . . ?
C53 C48 B1 C40 -32.2(3) . . . . ?
C53 C48 B1 C32 90.1(2) . . . . ?
C53 C48 B1 C24 -146.0(2) . . . . ?
C53 C52 C55 F23 52.9(10) . . . . ?
C53 C52 C55 F24 -65.3(11) . . . . ?
C53 C52 C55 F22 177.8(13) . . . . ?
C53 C52 C55 F23A 36.0(11) . . . . ?
C53 C52 C55 F22A 150.8(15) . . . . ?
C53 C52 C55 F24A -85.9(16) . . . . ?
C48 C53 C52 C51 0.5(4) . . . . ?
C48 C53 C52 C55 -179.9(2) . . . . ?
C48 C49 C50 C51 -1.6(4) . . . . ?
C48 C49 C50 C54 177.3(3) . . . . ?
C45 C40 B1 C48 -41.9(3) . . . . ?
C45 C40 B1 C32 -158.4(2) . . . . ?
C45 C40 B1 C24 76.9(2) . . . . ?
C45 C44 C43 C42 1.5(4) . . . . ?
C45 C44 C47 F17 62.9(6) . . . . ?
C45 C44 C47 F16 177.8(8) . . . . ?
C45 C44 C47 F18 -56.9(9) . . . . ?
C45 C44 C47 F16A -117.9(11) . . . . ?
C45 C44 C47 F17A 123.3(17) . . . . ?
C45 C44 C47 F18A -1.0(12) . . . . ?
C27 C26 C30 F2 -153.4(7) . . . . ?
C27 C26 C30 F1 -39.1(6) . . . . ?
C27 C26 C30 F3 79.5(13) . . . . ?
C27 C26 C30 F3A -135.2(10) . . . . ?
C27 C26 C30 F2A 113.0(11) . . . . ?
C27 C26 C30 F1A -4.4(19) . . . . ?
C27 C28 C31 F4 -9.2(8) . . . . ?
C27 C28 C31 F6 -129.8(7) . . . . ?
C27 C28 C31 F5 109.4(9) . . . . ?
C27 C28 C31 F4A 48.6(14) . . . . ?
C27 C28 C31 F5A 169.3(14) . . . . ?
C27 C28 C31 F6A -67.8(16) . . . . ?
C51 C50 C54 F19 12.7(18) . . . . ?
C51 C50 C54 F21 -119.8(8) . . . . ?
C51 C50 C54 F20 133.7(9) . . . . ?
C51 C50 C54 F20A -172.2(12) . . . . ?
C51 C50 C54 F19A 58.7(7) . . . . ?
C51 C50 C54 F21A -48.8(6) . . . . ?
C51 C52 C55 F23 -127.6(10) . . . . ?
C51 C52 C55 F24 114.3(11) . . . . ?
C51 C52 C55 F22 -2.6(14) . . . . ?
C51 C52 C55 F23A -144.4(11) . . . . ?
C51 C52 C55 F22A -29.7(15) . . . . ?
C51 C52 C55 F24A 93.6(16) . . . . ?
C49 C48 B1 C40 152.9(2) . . . . ?
C49 C48 B1 C32 -84.8(2) . . . . ?
C49 C48 B1 C24 39.1(3) . . . . ?
C49 C50 C54 F19 -166.2(17) . . . . ?
C49 C50 C54 F21 61.2(9) . . . . ?
C49 C50 C54 F20 -45.3(9) . . . . ?
C49 C50 C54 F20A 8.9(13) . . . . ?
C49 C50 C54 F19A -120.2(7) . . . . ?
C49 C50 C54 F21A 132.3(5) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C32 C33 C34 C38 -179.9(3) . . . . ?
C32 C37 C36 C35 -0.3(5) . . . . ?
C32 C37 C36 C39 179.8(3) . . . . ?
C29 C24 B1 C40 -82.3(3) . . . . ?
C29 C24 B1 C48 37.7(3) . . . . ?
C29 C24 B1 C32 154.4(2) . . . . ?
C29 C28 C31 F4 169.9(8) . . . . ?
C29 C28 C31 F6 49.3(8) . . . . ?
C29 C28 C31 F5 -71.5(9) . . . . ?
C29 C28 C31 F4A -132.3(14) . . . . ?
C29 C28 C31 F5A -11.7(15) . . . . ?
C29 C28 C31 F6A 111.3(16) . . . . ?
C25 C24 B1 C40 90.4(2) . . . . ?
C25 C24 B1 C48 -149.6(2) . . . . ?
C25 C24 B1 C32 -33.0(3) . . . . ?
C25 C26 C30 F2 27.1(7) . . . . ?
C25 C26 C30 F1 141.5(6) . . . . ?
C25 C26 C30 F3 -100.0(13) . . . . ?
C25 C26 C30 F3A 45.3(10) . . . . ?
C25 C26 C30 F2A -66.4(11) . . . . ?
C25 C26 C30 F1A 176.1(19) . . . . ?
C35 C34 C38 F7 -169.2(8) . . . . ?
C35 C34 C38 F9 -51.6(6) . . . . ?
C35 C34 C38 F8 62.1(7) . . . . ?
C35 C34 C38 F8A 121.9(9) . . . . ?
C35 C34 C38 F9A 6.0(15) . . . . ?
C35 C34 C38 F7A -127.0(10) . . . . ?
C35 C36 C39 F12 -175.4(13) . . . . ?
C35 C36 C39 F10 -56.2(10) . . . . ?
C35 C36 C39 F11 57.8(12) . . . . ?
C35 C36 C39 F12A -133.2(12) . . . . ?
C35 C36 C39 F10A -8.3(18) . . . . ?
C35 C36 C39 F11A 113.7(14) . . . . ?
C11 N1 C15 O4 -179.1(2) . . . . ?
C11 N1 C15 C14 0.7(4) . . . . ?
C42 C41 C40 C45 1.1(3) . . . . ?
C42 C41 C40 B1 174.2(2) . . . . ?
C24 C29 C28 C27 0.6(4) . . . . ?
C24 C29 C28 C31 -178.5(3) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C24 C25 C26 C30 -179.3(2) . . . . ?
C50 C51 C52 C53 0.2(4) . . . . ?
C50 C51 C52 C55 -179.4(3) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C26 C27 C28 C31 179.3(3) . . . . ?
C26 C25 C24 C29 -0.4(3) . . . . ?
C26 C25 C24 B1 -173.3(2) . . . . ?
C15 N1 C11 O3 177.1(2) . . . . ?
C15 N1 C11 C12 -1.3(4) . . . . ?
C15 C14 C13 C12 -0.4(5) . . . . ?
C52 C53 C48 C49 -1.7(3) . . . . ?
C52 C53 C48 B1 -176.8(2) . . . . ?
C52 C51 C50 C49 0.3(4) . . . . ?
C52 C51 C50 C54 -178.6(3) . . . . ?
C43 C44 C47 F17 -118.4(5) . . . . ?
C43 C44 C47 F16 -3.4(9) . . . . ?
C43 C44 C47 F18 121.8(9) . . . . ?
C43 C44 C47 F16A 60.8(11) . . . . ?
C43 C44 C47 F17A -57.9(17) . . . . ?
C43 C44 C47 F18A 177.7(11) . . . . ?
C43 C42 C46 F15 -173.4(8) . . . . ?
C43 C42 C46 F13 67.8(7) . . . . ?
C43 C42 C46 F14 -47.2(10) . . . . ?
C43 C42 C46 F15A 151.4(14) . . . . ?
C43 C42 C46 F14A -97.9(17) . . . . ?
C43 C42 C46 F13A 25(2) . . . . ?
C37 C32 B1 C40 39.3(3) . . . . ?
C37 C32 B1 C48 -82.5(3) . . . . ?
C37 C32 B1 C24 156.8(2) . . . . ?
C37 C36 C39 F12 4.5(14) . . . . ?
C37 C36 C39 F10 123.7(10) . . . . ?
C37 C36 C39 F11 -122.3(11) . . . . ?
C37 C36 C39 F12A 46.7(13) . . . . ?
C37 C36 C39 F10A 171.6(17) . . . . ?
C37 C36 C39 F11A -66.3(14) . . . . ?
C28 C27 C26 C25 -1.1(4) . . . . ?
C28 C27 C26 C30 179.4(2) . . . . ?
C28 C29 C24 C25 -0.5(4) . . . . ?
C28 C29 C24 B1 172.8(2) . . . . ?
C14 C13 C12 C11 -0.2(5) . . . . ?
C20 P2 O4 C15 -146.4(2) . . . . ?
C20 P2 C16 C19 -67.2(3) . . . . ?
C20 P2 C16 C18 58.7(3) . . . . ?
C20 P2 C16 C17 174.0(2) . . . . ?
C7 P1 O3 C11 -126.5(2) . . . . ?
C7 P1 C3 C5 -37.9(4) . . . . ?
C7 P1 C3 C6 85.0(3) . . . . ?
C7 P1 C3 C4 -156.1(3) . . . . ?
C16 P2 O4 C15 95.8(2) . . . . ?
C16 P2 C20 C22 35.4(3) . . . . ?
C16 P2 C20 C23 -86.5(3) . . . . ?
C16 P2 C20 C21 155.8(3) . . . . ?
B1 C40 C45 C44 -173.4(2) . . . . ?
B1 C48 C49 C50 177.4(2) . . . . ?
B1 C32 C37 C36 172.0(3) . . . . ?
C3 P1 O3 C11 116.9(2) . . . . ?
C3 P1 C7 C9 -59.0(4) . . . . ?
C3 P1 C7 C8 66.1(4) . . . . ?
C3 P1 C7 C10 -175.6(3) . . . . ?
C38 C34 C35 C36 -179.7(3) . . . . ?
C46 C42 C43 C44 179.4(3) . . . . ?
C47 C44 C43 C42 -177.3(3) . . . . ?
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
-6.9140 5.8917 1.3745 0.1694 0.7088 0.6848
8.2502 -0.7035 0.6257 -0.0207 -0.0895 -0.9958
5.0643 5.2119 2.4053 0.1492 0.6196 -0.7706
-5.9857 6.6052 -5.3850 -0.4191 0.6086 0.6737
-8.0494 2.0737 -2.3838 -0.1344 0.1942 0.9717
7.9878 -2.4542 2.6484 0.1583 -0.2290 -0.9605
5.8739 5.6757 -3.3895 -0.3552 0.5175 -0.7785
-4.4875 -7.0699 4.5399 0.4437 -0.6460 0.6211
4.8585 -7.6192 5.9818 0.4825 -0.7011 -0.5250
-5.8397 3.5825 -7.6730 -0.6104 0.2155 0.7622
4.4155 4.9107 -9.0319 -0.8233 0.2916 -0.4870
4.4768 -4.4276 9.1552 0.7514 -0.2655 -0.6041
-2.7688 -0.0758 10.7742 0.9478 0.2810 0.1506
-2.0358 0.0416 -10.3526 -0.8676 -0.2574 0.4254
1.9849 -0.0420 10.3772 0.8702 0.2581 -0.4197
3.8329 -3.6486 -8.2924 -0.7378 -0.6307 -0.2407
