# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_asw21085
_database_code_depnum_ccdc_archive 'CCDC 2271683'
loop_
_audit_author_name
_audit_author_address
'Joe C. Goodall'
;University of York
United Kingdom
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_asw21085            
;
PROBLEM: Atom F19             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: Spinning CF3 group disorder. Modelled using split site. Strong restraints did not reduce the prolate nature any further.
;
_vrf_PLAT213_asw21085_2          
;
PROBLEM: Atom F15A            has ADP max/min Ratio .....        4.3 prolat
RESPONSE: Spinning CF3 group disorder. Modelled using split site. Strong restraints did not reduce the prolate nature any further.
;
# Added during the CSD deposition process: Thursday 22 June 2023 02:28 PM
# end Validation Reply Form

_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jcg536@york.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H31 Mn N O5 P2, C32 H12 B F24'
_chemical_formula_sum            'C52 H43 B F24 Mn N O5 P2'
_chemical_formula_weight         1345.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H43 B1 F24 Mn1 N1 O5 P2'
_chemical_oxdiff_usercomment     'Joe Goodall - JG031 150 K after 298 K'
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'
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'
F F 0.0727 0.0534 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9543(6)
_cell_length_b                   14.1111(6)
_cell_length_c                   17.0692(8)
_cell_angle_alpha                105.704(4)
_cell_angle_beta                 106.445(4)
_cell_angle_gamma                97.358(4)
_cell_volume                     2809.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7808
_cell_measurement_temperature    149.95(10)
_cell_measurement_theta_max      70.9390
_cell_measurement_theta_min      5.2980
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.548
_exptl_absorpt_coefficient_mu    3.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -2 0.1019
1 -1 -1 0.1092
0 2 -1 0.0892
2 -1 -2 0.1081
-1 0 1 0.0389
1 1 -2 0.0974
0 1 -1 0.0812
2 -1 0 0.1074
-2 1 0 0.0597
1 -2 2 0.0771
-2 0 1 0.0430
-1 1 -2 0.0705
0 0 1 0.0059
0 0 -1 0.0933
0 -1 -1 0.0624
0 -2 1 0.0879
-1 -2 1 0.0789

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'CH2Cl2 solution layered with pentane at room temperature'
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.099
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
0.9987 1.9990 -2.0009 0.0147 0.1179 -0.2491
0.9996 -0.9985 -0.9991 -0.0085 -0.1620 -0.0754
-0.0005 1.9985 -1.0012 -0.0110 0.1766 -0.1330
1.9988 -0.9980 -1.9988 0.0173 -0.2207 -0.1916
-0.9993 -0.0005 0.9997 -0.0258 0.0588 0.1162
0.9990 1.0000 -2.0003 -0.0196 0.0147 -0.2084
-0.0002 0.9995 -1.0006 -0.0453 0.0734 -0.0922
1.9987 -0.9990 0.0012 0.1766 -0.1611 -0.0887
-1.9987 0.9990 -0.0012 -0.1766 0.1611 0.0887
0.9996 -1.9991 2.0015 0.1961 -0.1758 0.1197
-1.9984 -0.0005 0.9994 -0.1312 0.0877 0.1809
-0.9993 1.0001 -2.0008 -0.2304 0.0726 -0.0789
-0.0001 -0.0005 1.0000 0.0796 0.0298 0.0515
0.0001 0.0005 -1.0000 -0.0796 -0.0298 -0.0515
0.0004 -0.9985 -0.9993 -0.1139 -0.1330 -0.0107
0.0005 -1.9985 1.0012 0.0110 -0.1766 0.1330
-0.9986 -1.9985 1.0010 -0.0944 -0.1477 0.1977

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.137
_diffrn_reflns_theta_min         3.623
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  28.00   1.00    1.00    --    0.00 -80.00 138.00   43
  2  ω    -21.00   4.00   1.00    1.00    --    0.00 -77.00-150.00   25
  3  ω    -62.00 -36.00   1.00    1.00    --    0.00 -38.00-150.00   26
  4  ω    -17.00  20.00   1.00    1.00    --    0.00 -38.00-150.00   37
  5  ω    -19.00  32.00   1.00    1.00    --    0.00  77.00   0.00   51
  6  ω     38.00 109.00   1.00    3.56    --   54.00-125.00 -60.00   71
  7  ω     33.00 124.00   1.00    3.56    --   54.00  38.00   0.00   91
  8  ω     33.00  64.00   1.00    3.56    --   54.00 -99.00   0.00   31
  9  ω     10.00 121.00   1.00    3.56    --   54.00  19.00 -60.00  111
 10  ω    -10.00  72.00   1.00    3.56    --   54.00 -57.00  30.00   82
 11  ω    -11.00  66.00   1.00    3.56    --   54.00 -57.00 120.00   77
 12  ω     66.00 108.00   1.00    3.56    --  108.00-111.00-180.00   42
 13  ω    117.00 143.00   1.00    3.56    --  108.00 111.00  90.00   26
 14  ω    105.00 176.00   1.00    3.56    --  108.00 111.00 -30.00   71
 15  ω     68.00  94.00   1.00    3.56    --  108.00 -91.00  90.00   26
 16  ω     61.00 109.00   1.00    3.56    --  108.00-111.00  90.00   48
 17  ω     75.00 129.00   1.00    3.56    --  108.00 178.00  30.00   54
 18  ω    115.00 177.00   1.00    3.56    --  108.00  77.00-150.00   62
 19  ω    104.00 177.00   1.00    3.56    --  108.00  77.00-180.00   73
 20  ω     42.00 107.00   1.00    3.56    --  108.00 -38.00 -90.00   65
 21  ω     41.00 130.00   1.00    3.56    --  108.00 -50.00  60.00   89
 22  ω    110.00 176.00   1.00    3.56    --  108.00  38.00  90.00   66
 23  ω     49.00 113.00   1.00    3.56    --  108.00 -25.00 150.00   64
 24  ω     39.00  81.00   1.00    3.56    --  108.00 -91.00  30.00   42
 25  ω     55.00  81.00   1.00    3.56    --  108.00-111.00 -90.00   26
 26  ω     82.00 109.00   1.00    3.56    --  108.00-111.00 -90.00   27
 27  ω     49.00 109.00   1.00    3.56    --  108.00-111.00   0.00   60
 28  ω     95.00 131.00   1.00    3.56    --  108.00 -77.00 150.00   36
 29  ω     84.00 169.00   1.00    3.56    --  108.00  38.00 150.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1054990000
_diffrn_orient_matrix_UB_12      0.0344216000
_diffrn_orient_matrix_UB_13      0.0796770000
_diffrn_orient_matrix_UB_21      -0.0289861000
_diffrn_orient_matrix_UB_22      0.1033356000
_diffrn_orient_matrix_UB_23      0.0298591000
_diffrn_orient_matrix_UB_31      -0.0648037000
_diffrn_orient_matrix_UB_32      -0.0407786000
_diffrn_orient_matrix_UB_33      0.0514263000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9200
_reflns_number_total             10626
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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)'
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         10626
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+1.0996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1109
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F21-F19 \\sim F21-F20 \\sim F19-F20 \\sim F21A-F19A \\sim F21A-F20A \\sim
F19A-F20A
 with sigma of 0.04
 F8-F9 \\sim F8-F7 \\sim F9A-F8A \\sim F9A-F7A \\sim F8A-F7A \\sim F9-F7
 with sigma of 0.04
 C35-F8 \\sim C35-F9A \\sim C35-F8A \\sim C35-F7A \\sim C35-F9 \\sim C35-F7
 with sigma of 0.02
 C34-F11 \\sim C34-F10 \\sim C34-F12
 with sigma of 0.02
 F10-F11 \\sim F10-F12 \\sim F11-F12
 with sigma of 0.04
 C42-F15 \\sim C42-F14 \\sim C42-F13 \\sim C42-F13A \\sim C42-F15A \\sim
C42-F14A \\sim C42-C38
 with sigma of 0.02
 C50-F21 \\sim C50-F19 \\sim C50-F20 \\sim C50-F21A \\sim C50-F19A \\sim
C50-F20A \\sim C50-C46
 with sigma of 0.02
 F15-F14 \\sim F15-F13 \\sim F14-F13 \\sim F13A-F15A \\sim F13A-F14A \\sim
F15A-F14A
 with sigma of 0.04
 F12-C34 \\sim F12A-C34A
 with sigma of 0.02
 F11-C34 \\sim F11A-C34A
 with sigma of 0.02
 C34-C30 \\sim C34A-C30
 with sigma of 0.02
 F10-C34 \\sim F10-C34A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
F9 \\sim F9A \\sim F7 \\sim F7A \\sim F8 \\sim F8A: within 2A with sigma of
0.05 and sigma for terminal atoms of 0.01 within 2A
F10 \\sim F12 \\sim F11: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
3. Rigid body (RIGU) restrains
 F9, F9A, F7, F7A, F8, F8A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001
 F10, F12, F11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F21A)=Sof(F19A)=Sof(F20A)=1-FVAR(1)
 Sof(F21)=Sof(F19)=Sof(F20)=FVAR(1)
 Sof(F13A)=Sof(F15A)=Sof(F14A)=1-FVAR(2)
 Sof(F15)=Sof(F14)=Sof(F13)=FVAR(2)
 Sof(F9A)=Sof(F8A)=Sof(F7A)=1-FVAR(3)
 Sof(F8)=Sof(F9)=Sof(F7)=FVAR(3)
 Sof(F12A)=Sof(C34A)=Sof(F11A)=1-FVAR(4)
 Sof(F11)=Sof(C34)=Sof(F12)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C4(H4), C13(H13), C10(H10)
5.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C33(H33), C22(H22), C24(H24), C37(H37), C47(H47), C29(H29),
 C49(H49), C31(H31), C41(H41), C45(H45), C39(H39), C17(H17), C19(H19), C18(H18)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mn1 Mn 0.33985(3) 0.09493(3) 0.85621(2) 0.01897(9) Uani 1 1 d . . . . .
P1 P 0.24944(4) 0.17022(4) 0.94146(3) 0.02008(12) Uani 1 1 d . . . . .
P2 P 0.42439(5) 0.06582(5) 0.75647(4) 0.02555(13) Uani 1 1 d . . . . .
F22 F 0.86858(13) 0.86051(11) 0.83680(9) 0.0369(3) Uani 1 1 d . . . . .
F24 F 0.72722(12) 0.77010(11) 0.72968(10) 0.0395(4) Uani 1 1 d . . . . .
F2 F 0.50049(12) 0.35492(12) 0.86675(11) 0.0414(4) Uani 1 1 d . . . . .
F3 F 0.51182(13) 0.47996(13) 0.81915(11) 0.0445(4) Uani 1 1 d . . . . .
F1 F 0.59416(14) 0.50077(13) 0.95213(10) 0.0474(4) Uani 1 1 d . . . . .
F23 F 0.86352(16) 0.85186(12) 0.70866(11) 0.0480(4) Uani 1 1 d . . . . .
O4 O 0.20577(13) 0.25570(12) 0.89673(10) 0.0272(3) Uani 1 1 d . . . . .
F6 F 0.95574(15) 0.41263(15) 1.04360(9) 0.0522(5) Uani 1 1 d . . . . .
F10 F 0.38531(14) 0.13222(13) 0.39519(10) 0.0492(4) Uani 1 1 d D . . . .
F5 F 1.02754(14) 0.34868(17) 0.94911(11) 0.0574(5) Uani 1 1 d . . . . .
O5 O 0.37957(15) 0.14127(14) 0.70004(11) 0.0355(4) Uani 1 1 d . . . . .
O1 O 0.54992(14) 0.23339(14) 0.98408(11) 0.0352(4) Uani 1 1 d . . . . .
O2 O 0.39705(15) -0.06079(13) 0.93584(12) 0.0359(4) Uani 1 1 d . . . . .
O3 O 0.14336(14) -0.06959(14) 0.74088(11) 0.0343(4) Uani 1 1 d . . . . .
F4 F 0.90127(17) 0.25640(15) 0.97003(12) 0.0602(5) Uani 1 1 d . . . . .
F18 F 0.8959(2) -0.00636(13) 0.54073(12) 0.0660(6) Uani 1 1 d . . . . .
F17 F 0.87427(19) 0.05101(14) 0.66268(14) 0.0643(6) Uani 1 1 d . . . . .
N1 N 0.29102(15) 0.19795(14) 0.79736(12) 0.0224(4) Uani 1 1 d . . . . .
F8 F 0.6501(11) 0.5536(9) 0.4172(8) 0.075(3) Uani 0.364(14) 1 d D U P A 1
F16 F 1.03591(18) 0.06274(17) 0.65333(16) 0.0771(7) Uani 1 1 d . . . . .
C00O C 0.86114(18) 0.37385(17) 0.82083(13) 0.0218(4) Uani 1 1 d . . . . .
H00O H 0.927910 0.361534 0.811723 0.026 Uiso 1 1 calc R U . . .
C23 C 0.67140(18) 0.41301(16) 0.85268(14) 0.0213(4) Uani 1 1 d . . . . .
C21 C 0.78160(17) 0.39435(15) 0.75657(13) 0.0183(4) Uani 1 1 d . . . . .
C48 C 0.89139(19) 0.70845(17) 0.75028(13) 0.0223(4) Uani 1 1 d . . . . .
C33 C 0.68338(18) 0.44003(17) 0.52898(13) 0.0208(4) Uani 1 1 d . . . . .
H33 H 0.739959 0.496410 0.539335 0.025 Uiso 1 1 calc R U . . .
C44 C 0.87887(18) 0.52666(16) 0.70711(13) 0.0196(4) Uani 1 1 d . . . . .
F9 F 0.4859(7) 0.4787(10) 0.3564(7) 0.054(2) Uani 0.364(14) 1 d D U P A 1
F7 F 0.6032(12) 0.4099(9) 0.3202(6) 0.064(2) Uani 0.364(14) 1 d D U P A 1
C22 C 0.68568(18) 0.41409(16) 0.77502(13) 0.0202(4) Uani 1 1 d . . . . .
H22 H 0.629248 0.428514 0.733421 0.024 Uiso 1 1 calc R U . . .
C25 C 0.84573(19) 0.37090(18) 0.89773(14) 0.0249(5) Uani 1 1 d . . . . .
C28 C 0.69419(17) 0.38828(16) 0.58903(13) 0.0188(4) Uani 1 1 d . . . . .
C24 C 0.75093(19) 0.39080(18) 0.91450(13) 0.0244(5) Uani 1 1 d . . . . .
H24 H 0.740611 0.389281 0.967110 0.029 Uiso 1 1 calc R U . . .
C46 C 1.05644(18) 0.64728(18) 0.78037(14) 0.0259(5) Uani 1 1 d D . . . .
C16 C 0.23237(18) 0.26259(17) 0.82688(14) 0.0240(5) Uani 1 1 d . . . . .
F21 F 1.2125(6) 0.6076(6) 0.8609(5) 0.072(2) Uani 0.607(16) 1 d D . P B 1
C3 C 0.21602(19) -0.00340(18) 0.78302(14) 0.0238(5) Uani 1 1 d . . . . .
C37 C 0.92995(19) 0.35440(18) 0.57573(13) 0.0240(5) Uani 1 1 d . . . . .
H37 H 0.929812 0.417509 0.565887 0.029 Uiso 1 1 calc R U . . .
C47 C 1.00564(19) 0.72803(18) 0.78459(14) 0.0265(5) Uani 1 1 d . . . . .
H47 H 1.047990 0.795432 0.810420 0.032 Uiso 1 1 calc R U . . .
C36 C 0.87711(17) 0.33164(17) 0.63197(13) 0.0203(4) Uani 1 1 d . . . . .
C29 C 0.60911(19) 0.30512(17) 0.56909(13) 0.0236(5) Uani 1 1 d . . . . .
H29 H 0.614246 0.267035 0.607656 0.028 Uiso 1 1 calc R U . . .
C1 C 0.46956(19) 0.18343(18) 0.93443(15) 0.0246(5) Uani 1 1 d . . . . .
C49 C 0.82958(18) 0.60961(16) 0.71263(13) 0.0206(4) Uani 1 1 d . . . . .
H49 H 0.751457 0.598179 0.689990 0.025 Uiso 1 1 calc R U . . .
C31 C 0.50741(19) 0.32948(19) 0.43676(14) 0.0284(5) Uani 1 1 d . . . . .
H31 H 0.444398 0.310544 0.386224 0.034 Uiso 1 1 calc R U . . .
C40 C 0.9315(2) 0.17054(18) 0.60105(14) 0.0268(5) Uani 1 1 d . . . . .
C7 C 0.32812(19) 0.25482(17) 1.05087(14) 0.0255(5) Uani 1 1 d . . . . .
H7 H 0.387890 0.302129 1.045175 0.031 Uiso 1 1 calc R U . . .
C41 C 0.87887(18) 0.23745(17) 0.64256(13) 0.0226(4) Uani 1 1 d . . . . .
H41 H 0.843101 0.218276 0.679200 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5170(2) 0.27596(19) 0.49476(14) 0.0282(5) Uani 1 1 d D . . . .
C45 C 0.99432(18) 0.54913(17) 0.74258(13) 0.0230(4) Uani 1 1 d . . . . .
H45 H 1.031320 0.495039 0.740624 0.028 Uiso 1 1 calc R U . . .
C20 C 0.31792(19) 0.20458(19) 0.72780(15) 0.0279(5) Uani 1 1 d . . . . .
C26 C 0.5699(2) 0.43725(19) 0.87175(15) 0.0277(5) Uani 1 1 d . . . . .
C38 C 0.9823(2) 0.2877(2) 0.53412(14) 0.0285(5) Uani 1 1 d D . . . .
C2 C 0.37669(18) 0.00086(17) 0.90558(14) 0.0239(5) Uani 1 1 d . . . . .
C32 C 0.59142(19) 0.41082(18) 0.45414(14) 0.0243(5) Uani 1 1 d . . . . .
C51 C 0.8377(2) 0.79624(18) 0.75476(15) 0.0287(5) Uani 1 1 d . . . . .
C4 C 0.12116(19) 0.10472(18) 0.94758(15) 0.0274(5) Uani 1 1 d . . . . .
H4 H 0.105204 0.149433 0.997142 0.033 Uiso 1 1 calc R U . . .
C39 C 0.9843(2) 0.1953(2) 0.54636(14) 0.0302(5) Uani 1 1 d . . . . .
H39 H 1.020610 0.149719 0.518288 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1994(2) 0.3343(2) 0.79045(16) 0.0320(5) Uani 1 1 d . . . . .
H17 H 0.158822 0.379281 0.813560 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3864(2) 0.1983(2) 1.10924(15) 0.0336(5) Uani 1 1 d . . . . .
H9A H 0.331478 0.157083 1.122924 0.050 Uiso 1 1 calc R U . . .
H9B H 0.439017 0.247162 1.162740 0.050 Uiso 1 1 calc R U . . .
H9C H 0.425827 0.154604 1.079317 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5749(2) 0.11380(19) 0.79120(16) 0.0303(5) Uani 1 1 d . . . . .
H13 H 0.591426 0.183145 0.833427 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9321(2) 0.3475(2) 0.96455(15) 0.0344(6) Uani 1 1 d . . . . .
C5 C 0.0227(2) 0.0853(2) 0.86642(17) 0.0357(6) Uani 1 1 d . . . . .
H5A H 0.016638 0.148883 0.854425 0.054 Uiso 1 1 calc R U . . .
H5B H -0.044966 0.057720 0.875182 0.054 Uiso 1 1 calc R U . . .
H5C H 0.033081 0.036942 0.817494 0.054 Uiso 1 1 calc R U . . .
C19 C 0.2868(2) 0.2729(2) 0.68620(16) 0.0346(6) Uani 1 1 d . . . . .
H19 H 0.305464 0.274786 0.636609 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2607(2) 0.32079(19) 1.09280(16) 0.0317(5) Uani 1 1 d . . . . .
H8A H 0.228427 0.358707 1.055369 0.048 Uiso 1 1 calc R U . . .
H8B H 0.308956 0.368054 1.148872 0.048 Uiso 1 1 calc R U . . .
H8C H 0.201624 0.277868 1.100999 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1391(2) 0.00723(19) 0.96738(17) 0.0342(6) Uani 1 1 d . . . . .
H6A H 0.157262 -0.037342 0.920625 0.051 Uiso 1 1 calc R U . . .
H6B H 0.071551 -0.026836 0.972360 0.051 Uiso 1 1 calc R U . . .
H6C H 0.199928 0.023543 1.021806 0.051 Uiso 1 1 calc R U . . .
C35 C 0.5855(2) 0.4649(2) 0.38925(15) 0.0328(6) Uani 1 1 d D . . . .
C43 C 0.9334(3) 0.0705(2) 0.61470(18) 0.0404(6) Uani 1 1 d . . . . .
C18 C 0.2276(2) 0.3384(2) 0.71900(17) 0.0362(6) Uani 1 1 d . . . . .
H18 H 0.205970 0.386924 0.692203 0.043 Uiso 1 1 calc R U . . .
B1 B 0.8072(2) 0.41039(18) 0.67117(14) 0.0187(5) Uani 1 1 d . . . . .
C50 C 1.1788(2) 0.6664(2) 0.81656(18) 0.0410(6) Uani 1 1 d D . . . .
C42 C 1.0360(2) 0.3163(2) 0.47446(18) 0.0432(7) Uani 1 1 d D . . . .
C10 C 0.3954(2) -0.0547(2) 0.67126(16) 0.0374(6) Uani 1 1 d . . . . .
H10 H 0.459167 -0.054539 0.649175 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6167(2) 0.1252(2) 0.71868(19) 0.0422(7) Uani 1 1 d . . . . .
H14A H 0.611606 0.058223 0.679594 0.063 Uiso 1 1 calc R U . . .
H14B H 0.693725 0.162717 0.743106 0.063 Uiso 1 1 calc R U . . .
H14C H 0.571536 0.161950 0.686621 0.063 Uiso 1 1 calc R U . . .
F11 F 0.3657(13) 0.1956(6) 0.5189(10) 0.080(5) Uani 0.45(2) 1 d D . P C 1
F19 F 1.2285(5) 0.7577(4) 0.8632(9) 0.124(5) Uani 0.607(16) 1 d D . P B 1
C34 C 0.4378(9) 0.1801(8) 0.4788(7) 0.032(3) Uani 0.45(2) 1 d D . P C 1
F12 F 0.4800(7) 0.1069(4) 0.4997(6) 0.053(2) Uani 0.45(2) 1 d D . P C 1
C15 C 0.6377(2) 0.0511(2) 0.8401(2) 0.0450(7) Uani 1 1 d . . . . .
H15A H 0.606885 0.043500 0.884874 0.067 Uiso 1 1 calc R U . . .
H15B H 0.715828 0.085263 0.866970 0.067 Uiso 1 1 calc R U . . .
H15C H 0.630494 -0.015690 0.799781 0.067 Uiso 1 1 calc R U . . .
F15 F 1.1172(7) 0.2729(7) 0.4670(7) 0.088(3) Uani 0.578(17) 1 d D . P D 1
C11 C 0.2927(3) -0.0696(3) 0.59555(19) 0.0553(8) Uani 1 1 d . . . . .
H11A H 0.228843 -0.067388 0.615398 0.083 Uiso 1 1 calc R U . . .
H11B H 0.280950 -0.135217 0.552003 0.083 Uiso 1 1 calc R U . . .
H11C H 0.301917 -0.015806 0.570224 0.083 Uiso 1 1 calc R U . . .
C12 C 0.3891(3) -0.1427(2) 0.7080(2) 0.0487(7) Uani 1 1 d . . . . .
H12A H 0.455120 -0.129707 0.758211 0.073 Uiso 1 1 calc R U . . .
H12B H 0.384797 -0.205511 0.663692 0.073 Uiso 1 1 calc R U . . .
H12C H 0.323290 -0.149006 0.725337 0.073 Uiso 1 1 calc R U . . .
F14 F 1.0784(9) 0.4120(3) 0.4970(6) 0.093(4) Uani 0.578(17) 1 d D . P D 1
F20 F 1.2212(5) 0.6432(12) 0.7526(4) 0.113(4) Uani 0.607(16) 1 d D . P B 1
F13 F 0.9646(6) 0.2920(11) 0.3968(3) 0.114(5) Uani 0.578(17) 1 d D . P D 1
F21A F 1.2327(6) 0.7111(11) 0.7801(8) 0.076(4) Uani 0.393(16) 1 d D . P B 2
F19A F 1.2147(7) 0.7322(12) 0.8974(5) 0.096(5) Uani 0.393(16) 1 d D . P B 2
F20A F 1.2203(9) 0.5904(8) 0.8251(15) 0.110(6) Uani 0.393(16) 1 d D . P B 2
F13A F 0.9834(10) 0.3651(11) 0.4285(8) 0.086(5) Uani 0.422(17) 1 d D . P D 2
F15A F 1.0492(16) 0.2385(6) 0.4192(8) 0.102(6) Uani 0.422(17) 1 d D . P D 2
F14A F 1.1326(8) 0.3742(15) 0.5165(5) 0.132(9) Uani 0.422(17) 1 d D . P D 2
F9A F 0.4849(5) 0.4435(6) 0.3310(5) 0.077(2) Uani 0.636(14) 1 d D U P A 2
F8A F 0.6141(6) 0.5647(4) 0.4253(4) 0.0563(13) Uani 0.636(14) 1 d D U P A 2
F7A F 0.6537(7) 0.4435(6) 0.3459(5) 0.0646(15) Uani 0.636(14) 1 d D U P A 2
F12A F 0.4396(10) 0.1425(12) 0.5306(7) 0.103(6) Uani 0.55(2) 1 d D . P C 2
C34A C 0.4190(9) 0.1939(8) 0.4758(6) 0.041(3) Uani 0.55(2) 1 d D . P C 2
F11A F 0.3285(5) 0.2261(8) 0.4803(7) 0.074(3) Uani 0.55(2) 1 d D . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mn1 P1 2.2505(6) . ?
Mn1 P2 2.2493(6) . ?
Mn1 N1 2.0466(18) . ?
Mn1 C3 1.848(2) . ?
Mn1 C1 1.859(2) . ?
Mn1 C2 1.800(2) . ?
P1 O4 1.6693(16) . ?
P1 C7 1.832(2) . ?
P1 C4 1.839(2) . ?
P2 O5 1.6718(17) . ?
P2 C13 1.844(2) . ?
P2 C10 1.826(3) . ?
F22 C51 1.359(3) . ?
F24 C51 1.342(3) . ?
F2 C26 1.342(3) . ?
F3 C26 1.328(3) . ?
F1 C26 1.343(3) . ?
F23 C51 1.328(3) . ?
O4 C16 1.355(3) . ?
F6 C27 1.335(3) . ?
F10 C34 1.329(10) . ?
F10 C34A 1.325(9) . ?
F5 C27 1.334(3) . ?
O5 C20 1.352(3) . ?
O1 C1 1.135(3) . ?
O2 C2 1.148(3) . ?
O3 C3 1.142(3) . ?
F4 C27 1.333(3) . ?
F18 C43 1.336(3) . ?
F17 C43 1.325(3) . ?
N1 C16 1.345(3) . ?
N1 C20 1.351(3) . ?
F8 C35 1.295(9) . ?
F16 C43 1.339(3) . ?
C00O H00O 0.9500 . ?
C00O C21 1.399(3) . ?
C00O C25 1.393(3) . ?
C23 C22 1.393(3) . ?
C23 C24 1.385(3) . ?
C23 C26 1.499(3) . ?
C21 C22 1.408(3) . ?
C21 B1 1.649(3) . ?
C48 C47 1.388(3) . ?
C48 C49 1.392(3) . ?
C48 C51 1.491(3) . ?
C33 H33 0.9500 . ?
C33 C28 1.398(3) . ?
C33 C32 1.396(3) . ?
C44 C49 1.397(3) . ?
C44 C45 1.402(3) . ?
C44 B1 1.635(3) . ?
F9 C35 1.317(8) . ?
F7 C35 1.322(8) . ?
C22 H22 0.9500 . ?
C25 C24 1.383(3) . ?
C25 C27 1.496(3) . ?
C28 C29 1.396(3) . ?
C28 B1 1.640(3) . ?
C24 H24 0.9500 . ?
C46 C47 1.382(3) . ?
C46 C45 1.385(3) . ?
C46 C50 1.488(3) . ?
C16 C17 1.376(3) . ?
F21 C50 1.303(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.406(3) . ?
C37 C38 1.388(3) . ?
C47 H47 0.9500 . ?
C36 C41 1.391(3) . ?
C36 B1 1.644(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C49 H49 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.387(3) . ?
C31 C32 1.379(3) . ?
C40 C41 1.391(3) . ?
C40 C39 1.392(3) . ?
C40 C43 1.493(3) . ?
C7 H7 1.0000 . ?
C7 C9 1.535(3) . ?
C7 C8 1.530(3) . ?
C41 H41 0.9500 . ?
C30 C34 1.498(10) . ?
C30 C34A 1.498(9) . ?
C45 H45 0.9500 . ?
C20 C19 1.381(3) . ?
C38 C39 1.378(3) . ?
C38 C42 1.496(3) . ?
C32 C35 1.496(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.525(3) . ?
C4 C6 1.533(3) . ?
C39 H39 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.522(3) . ?
C13 C15 1.530(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.378(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C35 F9A 1.335(5) . ?
C35 F8A 1.330(6) . ?
C35 F7A 1.318(5) . ?
C18 H18 0.9500 . ?
C50 F19 1.284(6) . ?
C50 F20 1.339(6) . ?
C50 F21A 1.272(6) . ?
C50 F19A 1.348(8) . ?
C50 F20A 1.285(9) . ?
C42 F15 1.303(5) . ?
C42 F14 1.296(5) . ?
C42 F13 1.308(6) . ?
C42 F13A 1.290(6) . ?
C42 F15A 1.305(6) . ?
C42 F14A 1.289(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.514(4) . ?
C10 C12 1.539(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F11 C34 1.313(11) . ?
C34 F12 1.315(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F12A C34A 1.321(10) . ?
C34A F11A 1.325(10) . ?

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 Mn1 P1 160.50(3) . . ?
N1 Mn1 P1 80.36(5) . . ?
N1 Mn1 P2 80.65(5) . . ?
C3 Mn1 P1 93.46(7) . . ?
C3 Mn1 P2 91.57(7) . . ?
C3 Mn1 N1 91.92(9) . . ?
C3 Mn1 C1 173.99(10) . . ?
C1 Mn1 P1 88.15(7) . . ?
C1 Mn1 P2 88.80(7) . . ?
C1 Mn1 N1 94.06(9) . . ?
C2 Mn1 P1 99.15(7) . . ?
C2 Mn1 P2 100.02(7) . . ?
C2 Mn1 N1 177.45(9) . . ?
C2 Mn1 C3 85.61(10) . . ?
C2 Mn1 C1 88.42(10) . . ?
O4 P1 Mn1 102.53(6) . . ?
O4 P1 C7 98.98(10) . . ?
O4 P1 C4 101.88(10) . . ?
C7 P1 Mn1 119.41(8) . . ?
C7 P1 C4 106.30(11) . . ?
C4 P1 Mn1 123.04(8) . . ?
O5 P2 Mn1 102.11(6) . . ?
O5 P2 C13 100.52(10) . . ?
O5 P2 C10 101.95(12) . . ?
C13 P2 Mn1 118.65(8) . . ?
C10 P2 Mn1 124.17(9) . . ?
C10 P2 C13 105.19(12) . . ?
C16 O4 P1 118.50(14) . . ?
C20 O5 P2 118.83(14) . . ?
C16 N1 Mn1 121.54(14) . . ?
C16 N1 C20 117.32(19) . . ?
C20 N1 Mn1 121.14(15) . . ?
C21 C00O H00O 118.9 . . ?
C25 C00O H00O 118.9 . . ?
C25 C00O C21 122.2(2) . . ?
C22 C23 C26 120.6(2) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 C26 118.42(19) . . ?
C00O C21 C22 115.96(18) . . ?
C00O C21 B1 121.33(18) . . ?
C22 C21 B1 122.14(18) . . ?
C47 C48 C49 120.6(2) . . ?
C47 C48 C51 118.0(2) . . ?
C49 C48 C51 121.4(2) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C28 121.6(2) . . ?
C49 C44 C45 115.9(2) . . ?
C49 C44 B1 122.58(19) . . ?
C45 C44 B1 121.22(19) . . ?
C23 C22 C21 121.71(19) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C00O C25 C27 120.7(2) . . ?
C24 C25 C00O 120.8(2) . . ?
C24 C25 C27 118.53(19) . . ?
C33 C28 B1 123.22(19) . . ?
C29 C28 C33 116.27(19) . . ?
C29 C28 B1 119.87(18) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.36(19) . . ?
C25 C24 H24 120.8 . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 C50 119.5(2) . . ?
C45 C46 C50 120.0(2) . . ?
O4 C16 C17 119.3(2) . . ?
N1 C16 O4 117.06(19) . . ?
N1 C16 C17 123.6(2) . . ?
O3 C3 Mn1 174.3(2) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C38 C37 C36 122.1(2) . . ?
C48 C47 H47 120.7 . . ?
C46 C47 C48 118.5(2) . . ?
C46 C47 H47 120.7 . . ?
C37 C36 B1 118.74(19) . . ?
C41 C36 C37 116.06(19) . . ?
C41 C36 B1 124.83(18) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.4(2) . . ?
C30 C29 H29 118.8 . . ?
O1 C1 Mn1 176.2(2) . . ?
C48 C49 C44 122.0(2) . . ?
C48 C49 H49 119.0 . . ?
C44 C49 H49 119.0 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C32 C31 C30 118.5(2) . . ?
C41 C40 C39 121.0(2) . . ?
C41 C40 C43 120.6(2) . . ?
C39 C40 C43 118.4(2) . . ?
P1 C7 H7 106.2 . . ?
C9 C7 P1 112.17(16) . . ?
C9 C7 H7 106.2 . . ?
C8 C7 P1 113.62(17) . . ?
C8 C7 H7 106.2 . . ?
C8 C7 C9 111.75(19) . . ?
C36 C41 H41 119.1 . . ?
C40 C41 C36 121.9(2) . . ?
C40 C41 H41 119.1 . . ?
C29 C30 C34 115.9(5) . . ?
C29 C30 C34A 123.8(5) . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 C34 123.6(5) . . ?
C31 C30 C34A 115.7(5) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 C44 122.4(2) . . ?
C46 C45 H45 118.8 . . ?
O5 C20 C19 120.0(2) . . ?
N1 C20 O5 116.94(19) . . ?
N1 C20 C19 123.0(2) . . ?
F2 C26 F1 105.51(18) . . ?
F2 C26 C23 112.3(2) . . ?
F3 C26 F2 106.4(2) . . ?
F3 C26 F1 106.3(2) . . ?
F3 C26 C23 113.79(18) . . ?
F1 C26 C23 112.0(2) . . ?
C37 C38 C42 119.3(2) . . ?
C39 C38 C37 120.9(2) . . ?
C39 C38 C42 119.8(2) . . ?
O2 C2 Mn1 178.0(2) . . ?
C33 C32 C35 120.0(2) . . ?
C31 C32 C33 121.0(2) . . ?
C31 C32 C35 119.0(2) . . ?
F22 C51 C48 111.70(19) . . ?
F24 C51 F22 104.60(19) . . ?
F24 C51 C48 113.5(2) . . ?
F23 C51 F22 105.54(19) . . ?
F23 C51 F24 107.5(2) . . ?
F23 C51 C48 113.3(2) . . ?
P1 C4 H4 107.6 . . ?
C5 C4 P1 112.34(17) . . ?
C5 C4 H4 107.6 . . ?
C5 C4 C6 112.2(2) . . ?
C6 C4 P1 109.28(16) . . ?
C6 C4 H4 107.6 . . ?
C40 C39 H39 121.0 . . ?
C38 C39 C40 118.1(2) . . ?
C38 C39 H39 121.0 . . ?
C16 C17 H17 121.3 . . ?
C16 C17 C18 117.5(2) . . ?
C18 C17 H17 121.3 . . ?
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 . . ?
P2 C13 H13 106.4 . . ?
C14 C13 P2 113.88(19) . . ?
C14 C13 H13 106.4 . . ?
C14 C13 C15 111.9(2) . . ?
C15 C13 P2 111.26(18) . . ?
C15 C13 H13 106.4 . . ?
F6 C27 C25 112.7(2) . . ?
F5 C27 F6 106.3(2) . . ?
F5 C27 C25 113.12(19) . . ?
F4 C27 F6 105.9(2) . . ?
F4 C27 F5 106.0(2) . . ?
F4 C27 C25 112.3(2) . . ?
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 . . ?
C20 C19 H19 121.1 . . ?
C18 C19 C20 117.8(2) . . ?
C18 C19 H19 121.1 . . ?
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 . . ?
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 . . ?
F8 C35 F9 105.1(7) . . ?
F8 C35 F7 108.7(7) . . ?
F8 C35 C32 115.7(6) . . ?
F9 C35 F7 102.3(6) . . ?
F9 C35 C32 112.5(6) . . ?
F7 C35 C32 111.5(5) . . ?
F9A C35 C32 113.0(4) . . ?
F8A C35 C32 112.6(4) . . ?
F8A C35 F9A 106.7(4) . . ?
F7A C35 C32 112.6(3) . . ?
F7A C35 F9A 106.7(4) . . ?
F7A C35 F8A 104.7(4) . . ?
F18 C43 F16 104.9(2) . . ?
F18 C43 C40 112.6(2) . . ?
F17 C43 F18 106.5(3) . . ?
F17 C43 F16 106.4(2) . . ?
F17 C43 C40 113.8(2) . . ?
F16 C43 C40 112.0(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C44 B1 C21 103.38(16) . . ?
C44 B1 C28 113.97(17) . . ?
C44 B1 C36 110.71(17) . . ?
C28 B1 C21 112.48(17) . . ?
C28 B1 C36 103.06(16) . . ?
C36 B1 C21 113.58(17) . . ?
F21 C50 C46 112.9(4) . . ?
F21 C50 F20 103.2(5) . . ?
F19 C50 C46 115.8(4) . . ?
F19 C50 F21 107.8(6) . . ?
F19 C50 F20 106.0(5) . . ?
F20 C50 C46 110.1(3) . . ?
F21A C50 C46 116.3(4) . . ?
F21A C50 F19A 101.5(6) . . ?
F21A C50 F20A 107.1(8) . . ?
F19A C50 C46 109.8(4) . . ?
F20A C50 C46 116.8(5) . . ?
F20A C50 F19A 103.7(8) . . ?
F15 C42 C38 113.8(3) . . ?
F15 C42 F13 106.8(5) . . ?
F14 C42 C38 114.3(3) . . ?
F14 C42 F15 104.5(5) . . ?
F14 C42 F13 106.1(5) . . ?
F13 C42 C38 110.7(3) . . ?
F13A C42 C38 114.9(4) . . ?
F13A C42 F15A 105.3(6) . . ?
F15A C42 C38 112.9(4) . . ?
F14A C42 C38 111.3(4) . . ?
F14A C42 F13A 105.2(7) . . ?
F14A C42 F15A 106.6(7) . . ?
P2 C10 H10 107.3 . . ?
C11 C10 P2 112.9(2) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 111.3(3) . . ?
C12 C10 P2 110.55(18) . . ?
C12 C10 H10 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F10 C34 C30 112.3(7) . . ?
F11 C34 F10 109.7(10) . . ?
F11 C34 C30 112.0(8) . . ?
F11 C34 F12 105.9(8) . . ?
F12 C34 F10 98.9(7) . . ?
F12 C34 C30 117.2(8) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F10 C34A C30 112.5(6) . . ?
F12A C34A F10 110.5(8) . . ?
F12A C34A C30 111.0(7) . . ?
F12A C34A F11A 106.2(8) . . ?
F11A C34A F10 101.6(7) . . ?
F11A C34A C30 114.5(7) . . ?

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
Mn1 P1 O4 C16 -0.99(17) . . . . ?
Mn1 P1 C7 C9 -66.82(18) . . . . ?
Mn1 P1 C7 C8 165.23(14) . . . . ?
Mn1 P1 C4 C5 -72.09(19) . . . . ?
Mn1 P1 C4 C6 53.08(19) . . . . ?
Mn1 P2 O5 C20 5.9(2) . . . . ?
Mn1 P2 C13 C14 -158.57(16) . . . . ?
Mn1 P2 C13 C15 73.9(2) . . . . ?
Mn1 P2 C10 C11 80.4(2) . . . . ?
Mn1 P2 C10 C12 -45.0(2) . . . . ?
Mn1 N1 C16 O4 -0.8(3) . . . . ?
Mn1 N1 C16 C17 178.79(19) . . . . ?
Mn1 N1 C20 O5 -0.9(3) . . . . ?
Mn1 N1 C20 C19 -180.0(2) . . . . ?
P1 O4 C16 N1 1.2(3) . . . . ?
P1 O4 C16 C17 -178.40(18) . . . . ?
P2 O5 C20 N1 -3.9(3) . . . . ?
P2 O5 C20 C19 175.2(2) . . . . ?
O4 P1 C7 C9 -176.77(16) . . . . ?
O4 P1 C7 C8 55.28(18) . . . . ?
O4 P1 C4 C5 41.58(19) . . . . ?
O4 P1 C4 C6 166.74(16) . . . . ?
O4 C16 C17 C18 -179.6(2) . . . . ?
O5 P2 C13 C14 -48.4(2) . . . . ?
O5 P2 C13 C15 -175.94(19) . . . . ?
O5 P2 C10 C11 -33.4(2) . . . . ?
O5 P2 C10 C12 -158.8(2) . . . . ?
O5 C20 C19 C18 -177.5(2) . . . . ?
N1 C16 C17 C18 0.8(4) . . . . ?
N1 C20 C19 C18 1.5(4) . . . . ?
C00O C21 C22 C23 -0.1(3) . . . . ?
C00O C21 B1 C44 -79.6(2) . . . . ?
C00O C21 B1 C28 156.97(19) . . . . ?
C00O C21 B1 C36 40.4(3) . . . . ?
C00O C25 C24 C23 0.5(4) . . . . ?
C00O C25 C27 F6 131.8(2) . . . . ?
C00O C25 C27 F5 11.2(4) . . . . ?
C00O C25 C27 F4 -108.7(3) . . . . ?
C21 C00O C25 C24 -1.6(4) . . . . ?
C21 C00O C25 C27 179.3(2) . . . . ?
C33 C28 C29 C30 -1.4(3) . . . . ?
C33 C28 B1 C21 146.91(19) . . . . ?
C33 C28 B1 C44 29.6(3) . . . . ?
C33 C28 B1 C36 -90.4(2) . . . . ?
C33 C32 C35 F8 -19.5(9) . . . . ?
C33 C32 C35 F9 -140.4(6) . . . . ?
C33 C32 C35 F7 105.4(8) . . . . ?
C33 C32 C35 F9A -166.8(5) . . . . ?
C33 C32 C35 F8A -45.9(4) . . . . ?
C33 C32 C35 F7A 72.2(5) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C22 C23 C26 F2 106.8(2) . . . . ?
C22 C23 C26 F3 -14.2(3) . . . . ?
C22 C23 C26 F1 -134.7(2) . . . . ?
C22 C21 B1 C44 91.4(2) . . . . ?
C22 C21 B1 C28 -32.0(3) . . . . ?
C22 C21 B1 C36 -148.6(2) . . . . ?
C25 C00O C21 C22 1.3(3) . . . . ?
C25 C00O C21 B1 172.9(2) . . . . ?
C28 C33 C32 C31 0.1(3) . . . . ?
C28 C33 C32 C35 -176.9(2) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C28 C29 C30 C34 175.0(5) . . . . ?
C28 C29 C30 C34A -173.5(6) . . . . ?
C24 C23 C22 C21 -1.0(3) . . . . ?
C24 C23 C26 F2 -74.0(3) . . . . ?
C24 C23 C26 F3 165.0(2) . . . . ?
C24 C23 C26 F1 44.5(3) . . . . ?
C24 C25 C27 F6 -47.4(3) . . . . ?
C24 C25 C27 F5 -168.0(2) . . . . ?
C24 C25 C27 F4 72.1(3) . . . . ?
C16 N1 C20 O5 178.2(2) . . . . ?
C16 N1 C20 C19 -0.9(4) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C37 C36 C41 C40 1.1(3) . . . . ?
C37 C36 B1 C21 -162.64(19) . . . . ?
C37 C36 B1 C44 -46.9(3) . . . . ?
C37 C36 B1 C28 75.4(2) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C37 C38 C42 F15 153.4(7) . . . . ?
C37 C38 C42 F14 33.4(7) . . . . ?
C37 C38 C42 F13 -86.4(8) . . . . ?
C37 C38 C42 F13A -37.9(9) . . . . ?
C37 C38 C42 F15A -158.6(10) . . . . ?
C37 C38 C42 F14A 81.5(12) . . . . ?
C47 C48 C49 C44 -0.5(3) . . . . ?
C47 C48 C51 F22 -54.4(3) . . . . ?
C47 C48 C51 F24 -172.33(19) . . . . ?
C47 C48 C51 F23 64.7(3) . . . . ?
C47 C46 C45 C44 0.1(3) . . . . ?
C47 C46 C50 F21 136.7(5) . . . . ?
C47 C46 C50 F19 11.8(9) . . . . ?
C47 C46 C50 F20 -108.5(8) . . . . ?
C47 C46 C50 F21A -64.2(9) . . . . ?
C47 C46 C50 F19A 50.2(8) . . . . ?
C47 C46 C50 F20A 167.8(13) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C36 C37 C38 C42 179.4(2) . . . . ?
C29 C28 B1 C21 -42.6(3) . . . . ?
C29 C28 B1 C44 -159.91(18) . . . . ?
C29 C28 B1 C36 80.1(2) . . . . ?
C29 C30 C34 F10 -150.3(6) . . . . ?
C29 C30 C34 F11 85.8(11) . . . . ?
C29 C30 C34 F12 -36.9(10) . . . . ?
C29 C30 C34A F10 -135.1(6) . . . . ?
C29 C30 C34A F12A -10.7(11) . . . . ?
C29 C30 C34A F11A 109.6(7) . . . . ?
C49 C48 C47 C46 0.1(3) . . . . ?
C49 C48 C51 F22 125.9(2) . . . . ?
C49 C48 C51 F24 8.0(3) . . . . ?
C49 C48 C51 F23 -115.1(2) . . . . ?
C49 C44 C45 C46 -0.4(3) . . . . ?
C49 C44 B1 C21 -83.3(2) . . . . ?
C49 C44 B1 C28 39.1(3) . . . . ?
C49 C44 B1 C36 154.68(18) . . . . ?
C31 C30 C34 F10 23.9(11) . . . . ?
C31 C30 C34 F11 -100.0(12) . . . . ?
C31 C30 C34 F12 137.4(8) . . . . ?
C31 C30 C34A F10 50.7(11) . . . . ?
C31 C30 C34A F12A 175.0(10) . . . . ?
C31 C30 C34A F11A -64.7(9) . . . . ?
C31 C32 C35 F8 163.4(9) . . . . ?
C31 C32 C35 F9 42.6(7) . . . . ?
C31 C32 C35 F7 -71.7(8) . . . . ?
C31 C32 C35 F9A 16.1(6) . . . . ?
C31 C32 C35 F8A 137.0(4) . . . . ?
C31 C32 C35 F7A -104.9(5) . . . . ?
C7 P1 O4 C16 122.00(17) . . . . ?
C7 P1 C4 C5 144.73(18) . . . . ?
C7 P1 C4 C6 -90.10(18) . . . . ?
C41 C36 B1 C21 24.7(3) . . . . ?
C41 C36 B1 C44 140.5(2) . . . . ?
C41 C36 B1 C28 -97.3(2) . . . . ?
C41 C40 C39 C38 -0.4(4) . . . . ?
C41 C40 C43 F18 126.4(3) . . . . ?
C41 C40 C43 F17 5.1(4) . . . . ?
C41 C40 C43 F16 -115.7(3) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C30 C31 C32 C35 176.0(2) . . . . ?
C45 C44 C49 C48 0.6(3) . . . . ?
C45 C44 B1 C21 90.0(2) . . . . ?
C45 C44 B1 C28 -147.62(18) . . . . ?
C45 C44 B1 C36 -32.0(2) . . . . ?
C45 C46 C47 C48 0.1(3) . . . . ?
C45 C46 C50 F21 -43.5(5) . . . . ?
C45 C46 C50 F19 -168.4(8) . . . . ?
C45 C46 C50 F20 71.3(8) . . . . ?
C45 C46 C50 F21A 115.6(9) . . . . ?
C45 C46 C50 F19A -129.9(8) . . . . ?
C45 C46 C50 F20A -12.4(13) . . . . ?
C20 N1 C16 O4 -179.9(2) . . . . ?
C20 N1 C16 C17 -0.3(3) . . . . ?
C20 C19 C18 C17 -0.9(4) . . . . ?
C26 C23 C22 C21 178.2(2) . . . . ?
C26 C23 C24 C25 -178.4(2) . . . . ?
C38 C37 C36 C41 -0.9(3) . . . . ?
C38 C37 C36 B1 -174.2(2) . . . . ?
C32 C33 C28 C29 1.1(3) . . . . ?
C32 C33 C28 B1 171.88(19) . . . . ?
C32 C31 C30 C29 0.7(4) . . . . ?
C32 C31 C30 C34 -173.2(6) . . . . ?
C32 C31 C30 C34A 175.2(5) . . . . ?
C51 C48 C47 C46 -179.60(19) . . . . ?
C51 C48 C49 C44 179.24(19) . . . . ?
C4 P1 O4 C16 -129.12(17) . . . . ?
C4 P1 C7 C9 77.96(19) . . . . ?
C4 P1 C7 C8 -49.99(19) . . . . ?
C39 C40 C41 C36 -0.4(4) . . . . ?
C39 C40 C43 F18 -54.0(3) . . . . ?
C39 C40 C43 F17 -175.4(2) . . . . ?
C39 C40 C43 F16 63.9(3) . . . . ?
C39 C38 C42 F15 -27.3(7) . . . . ?
C39 C38 C42 F14 -147.3(7) . . . . ?
C39 C38 C42 F13 92.9(8) . . . . ?
C39 C38 C42 F13A 141.4(9) . . . . ?
C39 C38 C42 F15A 20.7(10) . . . . ?
C39 C38 C42 F14A -99.2(11) . . . . ?
C13 P2 O5 C20 -116.6(2) . . . . ?
C13 P2 C10 C11 -137.9(2) . . . . ?
C13 P2 C10 C12 96.7(2) . . . . ?
C27 C25 C24 C23 179.6(2) . . . . ?
C43 C40 C41 C36 179.1(2) . . . . ?
C43 C40 C39 C38 -180.0(2) . . . . ?
B1 C21 C22 C23 -171.5(2) . . . . ?
B1 C44 C49 C48 174.26(18) . . . . ?
B1 C44 C45 C46 -174.18(18) . . . . ?
B1 C28 C29 C30 -172.5(2) . . . . ?
B1 C36 C41 C40 173.9(2) . . . . ?
C50 C46 C47 C48 179.9(2) . . . . ?
C50 C46 C45 C44 -179.7(2) . . . . ?
C42 C38 C39 C40 -178.8(2) . . . . ?
C10 P2 O5 C20 135.2(2) . . . . ?
C10 P2 C13 C14 57.2(2) . . . . ?
C10 P2 C13 C15 -70.4(2) . . . . ?

_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 2.619
_oxdiff_exptl_absorpt_empirical_full_min 0.633
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_asw23023
_database_code_depnum_ccdc_archive 'CCDC 2271687'
loop_
_audit_author_name
_audit_author_address
'Joe C. Goodall'
;University of York
United Kingdom
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_asw23023            
;
PROBLEM: Atom F19             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: Spinning CF3 group disorder. Modelled using split site. Strong restraints did not reduce the prolate nature any further.
;
# Added during the CSD deposition process: Thursday 22 June 2023 02:28 PM
# end Validation Reply Form

_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Re1 B1 F24 C55 H51 P2 N1 O4'
_chemical_oxdiff_usercomment     JG091-RT
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.87470(10)
_cell_length_b                   14.51620(10)
_cell_length_c                   17.7612(2)
_cell_angle_alpha                106.7050(10)
_cell_angle_beta                 93.6650(10)
_cell_angle_gamma                98.2320(10)
_cell_volume                     3127.18(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29069
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      76.6520
_cell_measurement_theta_min      3.4770
_shelx_estimated_absorpt_T_max   0.654
_shelx_estimated_absorpt_T_min   0.420
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
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

_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.087
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11736
_reflns_number_total             12765
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.080
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JG064_a
_database_code_depnum_ccdc_archive 'CCDC 2271690'
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_JG064_a             
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Data from 8 crystals were merged. High Rint values are normal 
for electron diffraction data.
;
_vrf_PLAT084_JG064_a             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: This is normal for kinematic refinement against electron diffraction
data.
;
_vrf_PLAT020_JG064_a             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.175 Report
RESPONSE: Data from 8 crystals were merged. High Rint values are normal 
for electron diffraction data.
;
_vrf_PLAT082_JG064_a             
;
PROBLEM: High R1 Value ..................................       0.15 Report
RESPONSE: This is normal for kinematic refinement against electron diffraction
data.
;
_vrf_PLAT220_JG064_a             
;
PROBLEM: NonSolvent   Resd 1  F   Ueq(max)/Ueq(min) Range        3.5 Ratio 
RESPONSE: Some CF3 groups in the structure are disordered, others are ordered.
;
_vrf_PLAT234_JG064_a             
;
PROBLEM: Large Hirshfeld Difference F5       --C28      .       0.18 Ang.  
RESPONSE: Data from 8 crystals were combined, could represent unmodelled 
 disorder.
;
_vrf_PLAT341_JG064_a             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01355 Ang.  
RESPONSE: Correct.
;
_vrf_PLAT351_JG064_a             
;
PROBLEM: Long   C-H (X0.96,N1.08A)  C4       - H4       .       1.12 Ang.  
RESPONSE: C-H bond lengths fixed to target values from neutron diffraction. 
;
_vrf_PLAT430_JG064_a             
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       2.90 Ang.  
RESPONSE: Correct.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H43 B F24 Mn N O5 P2'
_chemical_formula_weight         1345.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
B B 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
F F 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
P P 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
Mn Mn 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0245(6)
_cell_length_b                   14.1722(9)
_cell_length_c                   17.0849(12)
_cell_angle_alpha                105.823(5)
_cell_angle_beta                 106.400(5)
_cell_angle_gamma                97.542(5)
_cell_volume                     2835.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    6262
_cell_measurement_theta_min      0.046
_cell_measurement_theta_max      0.824
_exptl_crystal_description       'nano crystals'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0010
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0001
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'electron diffraction, unknown absorption'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.02508
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_source                   'electron microscope'
_diffrn_source_type              'Thermo Scientific Glacios'
_diffrn_measurement_device       'electron microscope'
_diffrn_measurement_device_type  'Thermo Scientific Glacios'
_diffrn_measurement_method       'profile fitting from continuous rotation'
_diffrn_detector                 CMOS
_diffrn_detector_type            'Thermo Scientific Ceta-D'
_diffrn_detector_area_resol_mean 35.7
_diffrn_reflns_number            43604
_diffrn_reflns_av_unetI/netI     0.1347
_diffrn_reflns_av_R_equivalents  0.1748
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.046
_diffrn_reflns_theta_max         0.866
_diffrn_reflns_theta_full        0.862
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             9903
_reflns_number_gt                5780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       EPU-D
_computing_cell_refinement       'DIALS (Winter et al., 2018)'
_computing_data_reduction        'DIALS (Winter et al., 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle (Hübschle et al., 2011)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1956P)²+1.4174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       1920(23)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9903
_refine_ls_number_parameters     868
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.1993
_refine_ls_R_factor_gt           0.1514
_refine_ls_wR_factor_ref         0.4084
_refine_ls_wR_factor_gt          0.3830
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C3 C 0.7833(7) 1.0041(7) 0.2178(5) 0.035(2) Uani 1 1 d . . . . .
F4 F 0.0430(7) 0.5862(7) -0.0452(5) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.6193(7) 0.8569(6) 0.2993(5) 0.047(2) Uani 1 1 d . . . . .
C4 C 0.6056(8) 1.0543(7) 0.3283(6) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.534294 1.053975 0.352668 0.063 Uiso 1 1 calc R U . . .
F5 F 0.0974(8) 0.7450(7) 0.0303(6) 0.068(3) Uani 1 1 d . . . . .
O5 O 0.7909(6) 0.7419(6) 0.1000(5) 0.0422(18) Uani 1 1 d . . . . .
C5 C 0.7056(9) 1.0690(8) 0.4045(7) 0.063(3) Uani 1 1 d . . . . .
H5A H 0.777971 1.076195 0.385683 0.094 Uiso 1 1 calc R U . . .
H5B H 0.698543 1.004943 0.426906 0.094 Uiso 1 1 calc R U . . .
H5C H 0.712093 1.136442 0.455696 0.094 Uiso 1 1 calc R U . . .
F6 F -0.0269(7) 0.6499(9) 0.0508(6) 0.069(3) Uani 1 1 d . . . . .
C6 C 0.6113(9) 1.1414(8) 0.2931(7) 0.060(3) Uani 1 1 d . . . . .
H6A H 0.677265 1.143454 0.266553 0.090 Uiso 1 1 calc R U . . .
H6B H 0.626207 1.211142 0.344596 0.090 Uiso 1 1 calc R U . . .
H6C H 0.534436 1.131716 0.243200 0.090 Uiso 1 1 calc R U . . .
F7 F 0.6685(10) 0.7816(13) 0.5213(16) 0.063(6) Uani 0.50(4) 1 d D U P A 1
F7A F 0.5255(14) 0.8889(12) 0.4999(14) 0.059(5) Uani 0.50(4) 1 d D U P A 2
C7 C 0.4242(7) 0.8853(8) 0.2081(6) 0.048(2) Uani 1 1 d . . . . .
H7 H 0.405147 0.807872 0.160508 0.058 Uiso 1 1 calc R U . . .
F8 F 0.6044(15) 0.8760(12) 0.6043(8) 0.033(4) Uani 0.50(4) 1 d D U P A 1
F8A F 0.6397(19) 0.8023(16) 0.4790(17) 0.087(7) Uani 0.50(4) 1 d D U P A 2
C8 C 0.3837(9) 0.8745(9) 0.2813(8) 0.067(3) Uani 1 1 d . . . . .
H8A H 0.301397 0.827914 0.254731 0.100 Uiso 1 1 calc R U . . .
H8B H 0.383383 0.947942 0.321394 0.100 Uiso 1 1 calc R U . . .
H8C H 0.437540 0.839962 0.319684 0.100 Uiso 1 1 calc R U . . .
F9 F 0.559(2) 0.8654(16) 0.4712(13) 0.084(8) Uani 0.50(4) 1 d D U P A 1
F9A F 0.6299(16) 0.8599(14) 0.6055(9) 0.041(5) Uani 0.50(4) 1 d D U P A 2
C9 C 0.3643(8) 0.9483(9) 0.1607(8) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.403587 0.962596 0.115852 0.091 Uiso 1 1 calc R U . . .
H9B H 0.366711 1.018916 0.206462 0.091 Uiso 1 1 calc R U . . .
H9C H 0.279954 0.908368 0.125714 0.091 Uiso 1 1 calc R U . . .
F10 F 0.3749(10) 0.4377(8) 0.5785(6) 0.078(3) Uani 1 1 d . . . . .
C10 C 0.8777(7) 0.8944(6) 0.0520(5) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.894903 0.844517 -0.003871 0.044 Uiso 1 1 calc R U . . .
F11 F 0.3659(12) 0.5710(10) 0.6656(8) 0.095(4) Uani 1 1 d . . . . .
Mn1 Mn 0.6601(2) 0.9053(2) 0.14370(18) 0.0321(7) Uani 1 1 d . . . . .
P1 P 0.5755(4) 0.9337(3) 0.2438(3) 0.0389(11) Uani 1 1 d . . . . .
F1 F 0.4056(6) 0.4986(6) 0.0470(5) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.9772(7) 0.9135(8) 0.1330(6) 0.049(2) Uani 1 1 d . . . . .
H11A H 0.984195 0.843422 0.145290 0.073 Uiso 1 1 calc R U . . .
H11B H 0.966314 0.965998 0.187590 0.073 Uiso 1 1 calc R U . . .
H11C H 1.050920 0.944617 0.123108 0.073 Uiso 1 1 calc R U . . .
F12 F 0.5183(8) 0.5437(9) 0.6603(7) 0.081(3) Uani 1 1 d . . . . .
C12 C 0.8615(8) 0.9933(7) 0.0325(6) 0.047(2) Uani 1 1 d . . . . .
H12A H 0.936485 1.030700 0.028124 0.070 Uiso 1 1 calc R U . . .
H12B H 0.841015 1.042192 0.083727 0.070 Uiso 1 1 calc R U . . .
H12C H 0.795712 0.975919 -0.027923 0.070 Uiso 1 1 calc R U . . .
F13 F -0.0359(9) 0.9362(8) 0.3472(7) 0.076(3) Uani 1 1 d . . . . .
C13 C 0.6709(7) 0.7449(7) -0.0511(5) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.604845 0.691629 -0.044443 0.047 Uiso 1 1 calc R U . . .
F14 F 0.1234(9) 0.9467(7) 0.3374(6) 0.066(3) Uani 1 1 d . . . . .
C14 C 0.7377(8) 0.6795(7) -0.0951(6) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.683870 0.627633 -0.156721 0.074 Uiso 1 1 calc R U . . .
H14B H 0.774377 0.637722 -0.054632 0.074 Uiso 1 1 calc R U . . .
H14C H 0.801503 0.727299 -0.104646 0.074 Uiso 1 1 calc R U . . .
F15 F 0.1052(9) 1.0084(7) 0.4603(7) 0.072(3) Uani 1 1 d . . . . .
C15 C 0.6117(7) 0.8009(6) -0.1106(5) 0.040(2) Uani 1 1 d . . . . .
H15A H 0.553189 0.746662 -0.169008 0.060 Uiso 1 1 calc R U . . .
H15B H 0.671488 0.845506 -0.126616 0.060 Uiso 1 1 calc R U . . .
H15C H 0.569174 0.849606 -0.077441 0.060 Uiso 1 1 calc R U . . .
F16 F 0.0258(13) 0.664(3) 0.5879(13) 0.110(10) Uani 0.73(4) 1 d D U P B 1
F16A F -0.141(2) 0.695(5) 0.505(3) 0.083(18) Uani 0.27(4) 1 d D . P B 2
C16 C 0.6808(7) 0.7954(7) 0.2718(5) 0.040(2) Uani 1 1 d . . . . .
F17 F -0.1140(19) 0.5982(15) 0.4827(12) 0.097(8) Uani 0.73(4) 1 d D U P B 1
F17A F 0.005(4) 0.734(4) 0.6041(11) 0.11(2) Uani 0.27(4) 1 d D U P B 2
C17 C 0.7126(8) 0.7255(8) 0.3122(6) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.690371 0.722865 0.369205 0.062 Uiso 1 1 calc R U . . .
F18 F -0.090(2) 0.7450(14) 0.5563(18) 0.115(10) Uani 0.73(4) 1 d D U P B 1
F18A F -0.049(5) 0.5900(19) 0.520(4) 0.098(18) Uani 0.27(4) 1 d D U P B 2
C18 C 0.7718(8) 0.6598(8) 0.2806(7) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.797503 0.604870 0.312505 0.063 Uiso 1 1 calc R U . . .
F19 F 0.1309(6) 0.1397(6) 0.1634(5) 0.0462(18) Uani 1 1 d . . . . .
C19 C 0.7990(8) 0.6635(7) 0.2078(6) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.847531 0.612633 0.182550 0.053 Uiso 1 1 calc R U . . .
F20 F 0.1344(7) 0.1447(6) 0.2898(5) 0.053(2) Uani 1 1 d . . . . .
C20 C 0.7638(7) 0.7322(7) 0.1678(6) 0.039(2) Uani 1 1 d . . . . .
F21 F 0.2725(7) 0.2288(6) 0.2705(5) 0.052(2) Uani 1 1 d . . . . .
N1 N 0.7073(6) 0.8004(6) 0.2024(5) 0.0366(18) Uani 1 1 d . . . . .
C1 C 0.5307(7) 0.8144(7) 0.0641(6) 0.037(2) Uani 1 1 d . . . . .
P2 P 0.7504(3) 0.8289(3) 0.0578(3) 0.0333(10) Uani 1 1 d . . . . .
F2 F 0.4854(6) 0.5190(6) 0.1798(5) 0.0455(18) Uani 1 1 d . . . . .
O2 O 0.6023(6) 1.0617(6) 0.0647(5) 0.0427(18) Uani 1 1 d . . . . .
B1 B 0.1915(8) 0.5877(7) 0.3280(6) 0.033(2) Uani 1 1 d . . . . .
O1 O 0.4496(7) 0.7669(7) 0.0154(6) 0.051(2) Uani 1 1 d . . . . .
C21 C 0.2171(6) 0.6053(6) 0.2421(5) 0.0260(17) Uani 1 1 d . . . . .
F22 F -0.2284(15) 0.2361(11) 0.148(2) 0.094(9) Uani 0.42(3) 1 d D U P C 1
F22A F -0.2181(13) 0.4063(12) 0.1619(15) 0.071(6) Uani 0.58(3) 1 d D U P C 2
C22 C 0.3153(7) 0.5880(7) 0.2257(5) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.381699 0.575641 0.275644 0.041 Uiso 1 1 calc R U . . .
F23 F -0.2166(16) 0.380(2) 0.1281(16) 0.062(6) Uani 0.42(3) 1 d D U P C 1
F23A F -0.2311(12) 0.296(2) 0.2258(14) 0.086(6) Uani 0.58(3) 1 d D U P C 2
C23 C 0.3288(7) 0.5864(7) 0.1460(5) 0.039(2) Uani 1 1 d . . . . .
F24 F -0.2181(14) 0.368(3) 0.2487(12) 0.075(7) Uani 0.42(3) 1 d D U P C 1
F24A F -0.2137(12) 0.2558(14) 0.1023(11) 0.077(6) Uani 0.58(3) 1 d D U P C 2
C24 C 0.2481(7) 0.6088(6) 0.0845(5) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.260549 0.613640 0.024524 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1503(7) 0.6250(7) 0.1009(5) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.1384(7) 0.6274(7) 0.1802(5) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.064883 0.647273 0.193726 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4306(7) 0.5634(7) 0.1266(6) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.0653(8) 0.6508(8) 0.0341(6) 0.051(3) Uani 1 1 d . . . . .
C29 C 0.3055(6) 0.6107(6) 0.4115(5) 0.0324(19) Uani 1 1 d . . . . .
C30 C 0.3925(7) 0.6959(6) 0.4316(5) 0.036(2) Uani 1 1 d . . . . .
H30 H 0.386097 0.739678 0.386895 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4842(7) 0.7250(7) 0.5049(5) 0.041(2) Uani 1 1 d D . . . .
C32 C 0.4952(7) 0.6691(7) 0.5629(6) 0.041(2) Uani 1 1 d . . . . .
H32 H 0.568903 0.689803 0.620425 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4106(7) 0.5874(7) 0.5452(5) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.3171(6) 0.5587(7) 0.4715(5) 0.034(2) Uani 1 1 d . . . . .
H34 H 0.251571 0.494180 0.460398 0.041 Uiso 1 1 calc R U . . .
C35 C 0.5740(7) 0.8144(8) 0.5241(5) 0.056(2) Uani 1 1 d D . . . .
C36 C 0.4165(8) 0.5344(7) 0.6115(6) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.1217(6) 0.6665(6) 0.3687(5) 0.0321(19) Uani 1 1 d . . . . .
C38 C 0.1208(7) 0.7621(6) 0.3579(5) 0.035(2) Uani 1 1 d . . . . .
H38 H 0.164004 0.784079 0.316647 0.042 Uiso 1 1 calc R U . . .
C39 C 0.0665(7) 0.8302(6) 0.3982(6) 0.041(2) Uani 1 1 d . . . . .
C40 C 0.0123(8) 0.8042(7) 0.4539(6) 0.045(2) Uani 1 1 d . . . . .
H40 H -0.031272 0.855525 0.485483 0.055 Uiso 1 1 calc R U . . .
C41 C 0.0166(7) 0.7125(6) 0.4667(5) 0.039(2) Uani 1 1 d D . . . .
C42 C 0.0700(7) 0.6461(7) 0.4241(6) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.070366 0.573550 0.435890 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0633(8) 0.9291(7) 0.3854(6) 0.043(2) Uani 1 1 d . . . . .
C44 C -0.0412(7) 0.6819(7) 0.5243(6) 0.053(2) Uani 1 1 d D . . . .
C45 C 0.1197(6) 0.4717(6) 0.2932(5) 0.0291(18) Uani 1 1 d . . . . .
C46 C 0.1711(7) 0.3901(6) 0.2877(5) 0.0337(19) Uani 1 1 d . . . . .
H46 H 0.261156 0.404283 0.313817 0.040 Uiso 1 1 calc R U . . .
C47 C 0.1087(7) 0.2908(6) 0.2494(6) 0.039(2) Uani 1 1 d . . . . .
C48 C -0.0054(7) 0.2700(7) 0.2160(6) 0.042(2) Uani 1 1 d . . . . .
H48 H -0.054370 0.192102 0.188901 0.050 Uiso 1 1 calc R U . . .
C49 C -0.0561(7) 0.3519(7) 0.2181(5) 0.041(2) Uani 1 1 d D . . . .
C50 C 0.0078(6) 0.4506(6) 0.2567(5) 0.037(2) Uani 1 1 d . . . . .
H50 H -0.033691 0.513560 0.257839 0.045 Uiso 1 1 calc R U . . .
C51 C 0.1643(7) 0.2014(7) 0.2433(6) 0.041(2) Uani 1 1 d . . . . .
C52 C -0.1783(7) 0.3322(6) 0.1824(5) 0.050(2) Uani 1 1 d D . . . .
C2 C 0.6222(7) 0.9993(7) 0.0951(5) 0.036(2) Uani 1 1 d . . . . .
F3 F 0.4995(6) 0.6454(6) 0.1317(6) 0.0503(19) Uani 1 1 d . . . . .
O3 O 0.8581(7) 1.0714(6) 0.2600(5) 0.0457(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C3 O3 1.168(11) . ?
C3 Mn1 1.852(9) . ?
F4 C28 1.338(12) . ?
O4 C16 1.340(11) . ?
O4 P1 1.683(8) . ?
C4 C5 1.502(14) . ?
C4 C6 1.515(14) . ?
C4 P1 1.821(11) . ?
C4 H4 1.1200 . ?
F5 C28 1.370(14) . ?
O5 C20 1.338(11) . ?
O5 P2 1.661(8) . ?
C5 H5A 1.0801 . ?
C5 H5B 1.0801 . ?
C5 H5C 1.0801 . ?
F6 C28 1.309(12) . ?
C6 H6A 1.0801 . ?
C6 H6B 1.0801 . ?
C6 H6C 1.0801 . ?
F7 C35 1.379(12) . ?
F7A C35 1.397(12) . ?
C7 C9 1.512(13) . ?
C7 C8 1.523(13) . ?
C7 P1 1.862(10) . ?
C7 H7 1.1200 . ?
F8 C35 1.323(12) . ?
F8A C35 1.301(12) . ?
C8 H8A 1.0801 . ?
C8 H8B 1.0801 . ?
C8 H8C 1.0801 . ?
F9 C35 1.291(12) . ?
F9A C35 1.303(12) . ?
C9 H9A 1.0801 . ?
C9 H9B 1.0801 . ?
C9 H9C 1.0801 . ?
F10 C36 1.305(14) . ?
C10 C11 1.536(12) . ?
C10 C12 1.554(12) . ?
C10 P2 1.833(9) . ?
C10 H10 1.1200 . ?
F11 C36 1.315(13) . ?
Mn1 C2 1.804(8) . ?
Mn1 C1 1.879(10) . ?
Mn1 N1 2.073(8) . ?
Mn1 P1 2.260(5) . ?
Mn1 P2 2.270(5) . ?
F1 C27 1.338(12) . ?
C11 H11A 1.0801 . ?
C11 H11B 1.0801 . ?
C11 H11C 1.0801 . ?
F12 C36 1.319(12) . ?
C12 H12A 1.0801 . ?
C12 H12B 1.0801 . ?
C12 H12C 1.0801 . ?
F13 C43 1.304(13) . ?
C13 C14 1.543(11) . ?
C13 C15 1.556(11) . ?
C13 P2 1.824(10) . ?
C13 H13 1.1200 . ?
F14 C43 1.329(13) . ?
C14 H14A 1.0801 . ?
C14 H14B 1.0801 . ?
C14 H14C 1.0801 . ?
F15 C43 1.363(13) . ?
C15 H15A 1.0801 . ?
C15 H15B 1.0801 . ?
C15 H15C 1.0801 . ?
F16 C44 1.293(12) . ?
F16A C44 1.293(14) . ?
C16 N1 1.341(11) . ?
C16 C17 1.395(12) . ?
F17 C44 1.293(13) . ?
F17A C44 1.281(15) . ?
C17 C18 1.380(13) . ?
C17 H17 1.1000 . ?
F18 C44 1.257(12) . ?
F18A C44 1.272(14) . ?
C18 C19 1.398(12) . ?
C18 H18 1.1000 . ?
F19 C51 1.317(11) . ?
C19 C20 1.390(11) . ?
C19 H19 1.1000 . ?
F20 C51 1.367(12) . ?
C20 N1 1.395(11) . ?
F21 C51 1.319(12) . ?
C1 O1 1.129(11) . ?
F2 C27 1.342(11) . ?
O2 C2 1.164(10) . ?
B1 C45 1.637(12) . ?
B1 C37 1.660(11) . ?
B1 C29 1.664(12) . ?
B1 C21 1.668(12) . ?
C21 C26 1.386(10) . ?
C21 C22 1.423(10) . ?
F22 C52 1.320(13) . ?
F22A C52 1.316(12) . ?
C22 C23 1.417(11) . ?
C22 H22 1.1000 . ?
F23 C52 1.317(13) . ?
F23A C52 1.301(12) . ?
C23 C24 1.398(11) . ?
C23 C27 1.508(11) . ?
F24 C52 1.377(13) . ?
F24A C52 1.401(12) . ?
C24 C25 1.413(11) . ?
C24 H24 1.1000 . ?
C25 C26 1.399(11) . ?
C25 C28 1.511(11) . ?
C26 H26 1.1000 . ?
C27 F3 1.338(12) . ?
C29 C34 1.404(11) . ?
C29 C30 1.434(11) . ?
C30 C31 1.381(11) . ?
C30 H30 1.1000 . ?
C31 C32 1.417(12) . ?
C31 C35 1.500(13) . ?
C32 C33 1.390(13) . ?
C32 H32 1.1000 . ?
C33 C34 1.399(11) . ?
C33 C36 1.512(12) . ?
C34 H34 1.1000 . ?
C37 C42 1.376(11) . ?
C37 C38 1.417(11) . ?
C38 C39 1.414(11) . ?
C38 H38 1.1000 . ?
C39 C40 1.428(12) . ?
C39 C43 1.481(12) . ?
C40 C41 1.382(12) . ?
C40 H40 1.1000 . ?
C41 C42 1.409(11) . ?
C41 C44 1.512(13) . ?
C42 H42 1.1000 . ?
C45 C50 1.369(10) . ?
C45 C46 1.404(11) . ?
C46 C47 1.403(12) . ?
C46 H46 1.1000 . ?
C47 C48 1.391(12) . ?
C47 C51 1.534(11) . ?
C48 C49 1.404(12) . ?
C48 H48 1.1000 . ?
C49 C50 1.403(12) . ?
C49 C52 1.492(12) . ?
C50 H50 1.1000 . ?

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
O3 C3 Mn1 174.1(8) . . ?
C16 O4 P1 118.8(6) . . ?
C5 C4 C6 112.0(9) . . ?
C5 C4 P1 113.2(7) . . ?
C6 C4 P1 111.7(7) . . ?
C5 C4 H4 106.5 . . ?
C6 C4 H4 106.5 . . ?
P1 C4 H4 106.5 . . ?
C20 O5 P2 119.2(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 112.4(8) . . ?
C9 C7 P1 110.6(7) . . ?
C8 C7 P1 113.0(7) . . ?
C9 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
P1 C7 H7 106.8 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 111.8(7) . . ?
C11 C10 P2 112.8(6) . . ?
C12 C10 P2 110.0(6) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
P2 C10 H10 107.3 . . ?
C2 Mn1 C3 85.9(4) . . ?
C2 Mn1 C1 88.7(4) . . ?
C3 Mn1 C1 174.6(4) . . ?
C2 Mn1 N1 178.4(4) . . ?
C3 Mn1 N1 92.5(3) . . ?
C1 Mn1 N1 92.9(4) . . ?
C2 Mn1 P1 99.5(3) . . ?
C3 Mn1 P1 91.3(3) . . ?
C1 Mn1 P1 89.2(3) . . ?
N1 Mn1 P1 80.3(2) . . ?
C2 Mn1 P2 100.1(3) . . ?
C3 Mn1 P2 94.0(3) . . ?
C1 Mn1 P2 87.3(3) . . ?
N1 Mn1 P2 80.2(3) . . ?
P1 Mn1 P2 160.0(2) . . ?
O4 P1 C4 103.0(5) . . ?
O4 P1 C7 100.3(5) . . ?
C4 P1 C7 105.8(5) . . ?
O4 P1 Mn1 102.0(3) . . ?
C4 P1 Mn1 123.2(4) . . ?
C7 P1 Mn1 118.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 110.4(7) . . ?
C14 C13 P2 113.8(6) . . ?
C15 C13 P2 112.8(6) . . ?
C14 C13 H13 106.4 . . ?
C15 C13 H13 106.4 . . ?
P2 C13 H13 106.4 . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 N1 118.0(7) . . ?
O4 C16 C17 120.8(8) . . ?
N1 C16 C17 121.1(8) . . ?
C18 C17 C16 120.0(8) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.5(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.2(8) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
O5 C20 C19 121.8(7) . . ?
O5 C20 N1 117.5(7) . . ?
C19 C20 N1 120.5(8) . . ?
C16 N1 C20 119.7(7) . . ?
C16 N1 Mn1 120.6(6) . . ?
C20 N1 Mn1 119.7(6) . . ?
O1 C1 Mn1 174.0(8) . . ?
O5 P2 C13 97.7(4) . . ?
O5 P2 C10 102.8(4) . . ?
C13 P2 C10 106.9(4) . . ?
O5 P2 Mn1 103.2(3) . . ?
C13 P2 Mn1 118.9(3) . . ?
C10 P2 Mn1 122.7(4) . . ?
C45 B1 C37 110.1(7) . . ?
C45 B1 C29 113.7(7) . . ?
C37 B1 C29 102.4(6) . . ?
C45 B1 C21 104.7(6) . . ?
C37 B1 C21 113.5(7) . . ?
C29 B1 C21 112.6(6) . . ?
C26 C21 C22 117.9(7) . . ?
C26 C21 B1 120.8(6) . . ?
C22 C21 B1 121.0(6) . . ?
C23 C22 C21 120.9(7) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 C27 118.8(7) . . ?
C22 C23 C27 121.2(7) . . ?
C23 C24 C25 118.7(7) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 120.6(7) . . ?
C26 C25 C28 121.4(7) . . ?
C24 C25 C28 117.7(7) . . ?
C21 C26 C25 121.5(7) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
F3 C27 F1 106.8(8) . . ?
F3 C27 F2 108.4(8) . . ?
F1 C27 F2 105.5(8) . . ?
F3 C27 C23 112.8(7) . . ?
F1 C27 C23 111.6(8) . . ?
F2 C27 C23 111.4(7) . . ?
F6 C28 F4 108.0(10) . . ?
F6 C28 F5 105.7(9) . . ?
F4 C28 F5 106.6(9) . . ?
F6 C28 C25 111.5(8) . . ?
F4 C28 C25 111.7(8) . . ?
F5 C28 C25 113.0(9) . . ?
C34 C29 C30 116.3(7) . . ?
C34 C29 B1 123.5(7) . . ?
C30 C29 B1 119.7(7) . . ?
C31 C30 C29 122.4(8) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 C32 119.9(8) . . ?
C30 C31 C35 121.2(7) . . ?
C32 C31 C35 118.8(7) . . ?
C33 C32 C31 118.3(8) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C34 121.8(8) . . ?
C32 C33 C36 118.4(8) . . ?
C34 C33 C36 119.6(8) . . ?
C33 C34 C29 121.2(8) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
F8A C35 F9A 110.5(11) . . ?
F9 C35 F8 109.8(11) . . ?
F9 C35 F7 104.7(11) . . ?
F8 C35 F7 102.2(9) . . ?
F8A C35 F7A 101.8(11) . . ?
F9A C35 F7A 102.5(10) . . ?
F9 C35 C31 117.0(10) . . ?
F8A C35 C31 116.6(10) . . ?
F9A C35 C31 115.4(11) . . ?
F8 C35 C31 113.1(10) . . ?
F7 C35 C31 108.7(9) . . ?
F7A C35 C31 108.1(9) . . ?
F10 C36 F11 106.8(10) . . ?
F10 C36 F12 105.2(9) . . ?
F11 C36 F12 105.2(10) . . ?
F10 C36 C33 114.0(8) . . ?
F11 C36 C33 112.4(8) . . ?
F12 C36 C33 112.6(8) . . ?
C42 C37 C38 115.3(7) . . ?
C42 C37 B1 120.3(7) . . ?
C38 C37 B1 123.9(7) . . ?
C39 C38 C37 122.6(8) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C40 119.6(8) . . ?
C38 C39 C43 122.6(8) . . ?
C40 C39 C43 117.8(7) . . ?
C41 C40 C39 117.8(7) . . ?
C41 C40 H40 121.1 . . ?
C39 C40 H40 121.1 . . ?
C40 C41 C42 120.8(8) . . ?
C40 C41 C44 119.2(7) . . ?
C42 C41 C44 120.0(7) . . ?
C37 C42 C41 123.9(8) . . ?
C37 C42 H42 118.0 . . ?
C41 C42 H42 118.0 . . ?
F13 C43 F14 107.1(9) . . ?
F13 C43 F15 106.7(9) . . ?
F14 C43 F15 105.0(10) . . ?
F13 C43 C39 112.6(9) . . ?
F14 C43 C39 111.5(8) . . ?
F15 C43 C39 113.5(8) . . ?
F18A C44 F17A 106.6(13) . . ?
F18A C44 F16A 105.6(13) . . ?
F17A C44 F16A 105.3(13) . . ?
F18 C44 F16 106.9(10) . . ?
F18 C44 F17 106.7(11) . . ?
F16 C44 F17 104.9(11) . . ?
F18 C44 C41 114.7(9) . . ?
F18A C44 C41 114.3(12) . . ?
F17A C44 C41 112.9(13) . . ?
F16A C44 C41 111.4(12) . . ?
F16 C44 C41 111.9(9) . . ?
F17 C44 C41 111.1(8) . . ?
C50 C45 C46 117.6(8) . . ?
C50 C45 B1 120.5(7) . . ?
C46 C45 B1 121.2(7) . . ?
C47 C46 C45 120.7(7) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 121.3(8) . . ?
C48 C47 C51 117.8(8) . . ?
C46 C47 C51 120.9(8) . . ?
C47 C48 C49 117.8(9) . . ?
C47 C48 H48 121.1 . . ?
C49 C48 H48 121.1 . . ?
C50 C49 C48 120.0(8) . . ?
C50 C49 C52 120.7(7) . . ?
C48 C49 C52 119.2(8) . . ?
C45 C50 C49 122.5(8) . . ?
C45 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
F19 C51 F21 108.4(8) . . ?
F19 C51 F20 105.0(9) . . ?
F21 C51 F20 108.5(8) . . ?
F19 C51 C47 110.7(8) . . ?
F21 C51 C47 113.2(8) . . ?
F20 C51 C47 110.7(7) . . ?
F23A C52 F22A 110.7(10) . . ?
F23 C52 F22 109.1(11) . . ?
F23 C52 F24 103.7(11) . . ?
F22 C52 F24 104.2(11) . . ?
F23A C52 F24A 103.0(10) . . ?
F22A C52 F24A 102.1(10) . . ?
F23A C52 C49 115.6(9) . . ?
F22A C52 C49 115.6(10) . . ?
F23 C52 C49 115.1(11) . . ?
F22 C52 C49 114.6(10) . . ?
F24 C52 C49 109.1(9) . . ?
F24A C52 C49 108.1(8) . . ?
O2 C2 Mn1 177.2(8) . . ?

_refine_diff_density_max         0.211
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.049

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_asw21133
_database_code_depnum_ccdc_archive 'CCDC 2271684'
loop_
_audit_author_name
_audit_author_address
'Joe C. Goodall'
;University of York
United Kingdom
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_asw21133            
;
PROBLEM: Atom F9A             has ADP max/min Ratio .....        6.7 prolat
RESPONSE: Spinning CF3 group disorder. Modelled using split site. Strong restraints did not reduce the prolate nature any further.
;
_vrf_SYMMS02_asw21133            
;
PROBLEM: All angles should not be 90 for a monoclinic cell
RESPONSE: Crystal was a pseudomerohedral twin, with beta very close to 90.
;
_vrf_PLAT181_asw21133            
;
PROBLEM: All Angles Exactly 90 Degrees in Monoclinic Cell     Please Check
RESPONSE: Crystal was a pseudomerohedral twin, with beta very close to 90.
;
_vrf_PLAT182_asw21133            
;
PROBLEM: All Angles with zero s.u. in Monoclinic Cell ...     Please Check
RESPONSE: Crystal was a pseudomerohedral twin, with beta very close to 90.
;
_vrf_PLAT213_asw21133_2          
;
PROBLEM: Atom F8A             has ADP max/min Ratio .....        4.3 prolat
RESPONSE: Spinning CF3 group disorder. Modelled using split site. Strong restraints did not reduce the prolate nature any further.
;
_vrf_PLAT215_asw21133            
;
PROBLEM: Disordered F10A      has ADP max/min Ratio .....        4.7 Note
RESPONSE: Spinning CF3 group disorder. Modelled using split site. Strong restraints did not reduce the prolate nature any further.
;
_vrf_PLAT234_asw21133            
;
PROBLEM: Large Hirshfeld Difference F19A     --C54      .       0.30 Ang.
RESPONSE: Spinning CF3 group disorder.
;
_vrf_PLAT241_asw21133            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         F6 Check
RESPONSE: Spinning CF3 group disorder.
;
# Added during the CSD deposition process: Thursday 22 June 2023 02:28 PM
# end Validation Reply Form

_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jcg536@york.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C23 H39 Mn N O5 P2, C32 H12 B F24, 0.5(C6 H14)'
_chemical_formula_sum            'C58 H58 B F24 Mn N O5 P2'
_chemical_formula_weight         1432.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H57 Mn1 N1 O5 P2 B1 F24'
_chemical_oxdiff_usercomment     'Joe Goodall - iPrPONOPMn(THF)(CO)2 BArF4'
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'
Mn Mn -0.5299 2.8052 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.6838(4)
_cell_length_b                   23.8631(6)
_cell_length_c                   13.4251(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6306.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17110
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.8700
_cell_measurement_theta_min      3.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58866
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2916
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 2 0.0455
-9 -2 -1 0.0440
7 0 -8 0.0466
6 2 -10 0.0348
-4 -9 -8 0.0556
4 9 8 0.0869
-7 -3 9 0.0273
-6 -1 -12 0.0543
0 -13 1 0.0841
-2 13 0 0.0986
-2 -1 -15 0.0510

_exptl_crystal_recrystallization_method 
'Tetrahydrofuran solution layered with hexane at room temperature'
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.074
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
0.9987 0.0006 2.0049 0.0676 -0.1385 0.0783
-8.5971 -2.0056 -0.6711 -0.4137 0.1465 -0.8985
7.3563 0.2259 -8.3016 0.4308 0.4544 0.7797
6.3742 1.5105 -10.3976 0.2802 0.5883 0.7585
-4.0786 -8.9601 -8.3019 0.3073 0.6439 -0.7007
4.1598 8.9715 8.1549 -0.3033 -0.6354 0.7101
-6.8433 -2.7990 8.9600 -0.2292 -0.4813 -0.8461
-5.6843 -0.7548 -11.7033 -0.3366 0.8128 -0.4754
-0.0416 -12.7677 0.5664 0.8307 0.0655 -0.5528
-1.7001 12.5372 -0.1444 -0.9247 -0.0729 0.3736
-1.9031 -1.1752 -15.0441 -0.0781 0.9914 -0.1052

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            44881
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.270
_diffrn_reflns_theta_min         3.705
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  42.00   1.00    3.00    --    0.00  77.00  90.00   71
  2  ω    -19.00  28.00   1.00    3.00    --    0.00 -77.00 -90.00   47
  3  ω    -17.00  14.00   1.00    3.00    --    0.00 -77.00 -30.00   31
  4  ω    -12.00  32.00   1.00    3.00    --    0.00  77.00-180.00   44
  5  ω     10.00  40.00   1.00    3.00    --    0.00  77.00-120.00   30
  6  ω    -16.00  84.00   1.00   22.50    --   54.00 -77.00  30.00  100
  7  ω     89.00 123.00   1.00   22.50    --   54.00  57.00-120.00   34
  8  ω     37.00  70.00   1.00   22.50    --   54.00 -57.00-180.00   33
  9  ω     61.00 122.00   1.00   22.50    --   54.00  57.00-150.00   61
 10  ω     36.00 110.00   1.00   22.50    --   54.00-125.00-150.00   74
 11  ω      1.00  75.00   1.00   22.50    --   54.00 -57.00 -90.00   74
 12  ω    -18.00  97.00   1.00   22.50    --   54.00 -19.00  60.00  115
 13  ω    108.00 143.00   1.00   30.00    --  108.00 111.00 120.00   35
 14  ω     37.00 123.00   1.00   30.00    --  108.00 -37.00-180.00   86
 15  ω     59.00 109.00   1.00   30.00    --  108.00-111.00 150.00   50
 16  ω     43.00 130.00   1.00   30.00    --  108.00 -50.00  90.00   87
 17  ω    101.00 138.00   1.00   30.00    --  108.00 -77.00 -30.00   37
 18  ω     52.00  77.00   1.00   30.00    --  108.00 -77.00 150.00   25
 19  ω    111.00 168.00   1.00   30.00    --  108.00  77.00-150.00   57
 20  ω     55.00 132.00   1.00   30.00    --  108.00 -37.00 -60.00   77
 21  ω     41.00 109.00   1.00   30.00    --  108.00-111.00-120.00   68
 22  ω     51.00 109.00   1.00   30.00    --  108.00-111.00  60.00   58
 23  ω     47.00 109.00   1.00   30.00    --  108.00-111.00 -30.00   62
 24  ω     40.00  81.00   1.00   30.00    --  108.00 -77.00 -30.00   41
 25  ω     86.00 160.00   1.00   30.00    --  108.00  37.00-180.00   74
 26  ω    145.00 173.00   1.00   30.00    --  108.00  77.00  90.00   28
 27  ω    104.00 176.00   1.00   30.00    --  108.00  77.00-120.00   72
 28  ω     97.00 132.00   1.00   30.00    --  108.00 -77.00 150.00   35
 29  ω    145.00 170.00   1.00   30.00    --  108.00   0.00-150.00   25
 30  ω     42.00  98.00   1.00   30.00    --  108.00   0.00-150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0631451000
_diffrn_orient_matrix_UB_12      -0.0651702000
_diffrn_orient_matrix_UB_13      0.0022938000
_diffrn_orient_matrix_UB_21      -0.0102002000
_diffrn_orient_matrix_UB_22      -0.0079335000
_diffrn_orient_matrix_UB_23      -0.0639882000
_diffrn_orient_matrix_UB_31      0.0952300000
_diffrn_orient_matrix_UB_32      0.0426142000
_diffrn_orient_matrix_UB_33      -0.0083812000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9811
_reflns_number_total             12038
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         12038
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2295
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.60917
 0.39083
2. Restrained distances
 C101-C100 = C102-C101 = C102-C103 = C104-C103 = C105-C104
 1.52 with sigma of 0.01
 F19A-F20
 2 with sigma of 0.02
 F20-F21
 2 with sigma of 0.02
 C100-C102 = C101-C103 = C102-C104 = C103-C105
 2.48 with sigma of 0.02
 C31-F5 \\sim C31-F4 \\sim C31-F6
 with sigma of 0.02
 F5-C31 \\sim F4-C31 \\sim F6-C31
 with sigma of 0.02
 C28-C31A \\sim C28-C31
 with sigma of 0.02
 C54-F19 \\sim C54-F20 \\sim C54-F21
 with sigma of 0.02
 F19-F20 \\sim F19-F21 \\sim F20-F21
 with sigma of 0.04
 C39-F10A \\sim C39-F12A \\sim C39-F11A \\sim C39-F12 \\sim C39-F10 \\sim
C39-F11
 with sigma of 0.02
 C31A-F5A \\sim C31A-F4A \\sim C31A-F6
 with sigma of 0.02
 F10A-F12A \\sim F10A-F11A \\sim F12A-F11A \\sim F12-F10 \\sim F12-F11
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F5 \\sim F4 \\sim F6: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
C31A \\sim C31: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F11A \\sim F12A \\sim F10A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F5A \\sim F4A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F20 \\sim F19A \\sim F19 \\sim F21A \\sim F21: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
F5 \\sim F4 \\sim F4A \\sim F5A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 1 and sigma for
terminal atoms of 0.01
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
4. Others
 Sof(F10A)=Sof(F12A)=Sof(F11A)=1-FVAR(1)
 Sof(F10)=Sof(F12)=Sof(F11)=FVAR(1)
 Sof(F5A)=Sof(F4A)=Sof(C31A)=1-FVAR(2)
 Sof(F5)=Sof(C31)=Sof(F4)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
 Sof(H3BC)=Sof(H3BD)=Sof(H6BC)=Sof(H6BD)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=
 Sof(H5AA)=Sof(H5AB)=1-FVAR(4)
 Sof(H3AA)=Sof(H3AB)=Sof(H6AA)=Sof(H6AB)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=FVAR(4)
 Sof(F19A)=Sof(F21A)=1-FVAR(5)
 Sof(F21)=Sof(F19)=FVAR(5)
 Fixed Sof: C102(0.5) H10A(0.5) H10B(0.5) C104(0.5) H10C(0.5) H10D(0.5)
 C101(0.5) H10E(0.5) H10F(0.5) C100(0.5) H10G(0.5) H10H(0.5) H10I(0.5)
 C105(0.5) H10J(0.5) H10K(0.5) H10L(0.5) C103(0.5) H10M(0.5) H10N(0.5)
 Fixed Uiso: C102(0.1) C104(0.1) C101(0.1) C100(0.1) C105(0.1) C103(0.1)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C16(H16), C13(H13), C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C6(H6AA,H6AB), C6(H6BC,H6BD), C4(H4A,H4B),
 C5(H5A,H5B), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C102(H10A,H10B), C104(H10C,H10D),
 C101(H10E,H10F), C103(H10M,H10N)
5.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C53(H53), C37(H37), C27(H27), C45(H45), C25(H25), C33(H33),
 C43(H43), C29(H29), C49(H49), C21(H21), C20(H20), C35(H35), C51(H51), C22(H22)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C12(H12A,
 H12B,H12C), C100(H10G,H10H,H10I), C105(H10J,H10K,H10L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Mn1 Mn 0.56936(4) 0.57403(3) 0.24892(6) 0.03210(19) Uani 1 1 d . . . . .
P1 P 0.68202(6) 0.58662(6) 0.26832(10) 0.0375(3) Uani 1 1 d . . . . .
P2 P 0.45588(6) 0.57820(5) 0.27178(9) 0.0361(3) Uani 1 1 d . . . . .
F10 F 0.6868(5) 0.8440(10) -0.6435(8) 0.082(6) Uani 0.50(3) 1 d D . P A 1
O5 O 0.45123(18) 0.61082(19) 0.3824(3) 0.0483(9) Uani 1 1 d . . . . .
O3 O 0.56481(19) 0.65457(15) 0.1782(2) 0.0399(7) Uani 1 1 d . . . . .
F15 F 0.7901(2) 0.6743(2) -0.1812(5) 0.110(2) Uani 1 1 d . . . . .
F13 F 0.7070(2) 0.66779(18) -0.2777(3) 0.0775(14) Uani 1 1 d . . . . .
F24 F 0.7335(3) 0.9983(3) -0.3008(6) 0.126(3) Uani 1 1 d . . . . .
F7 F 0.4383(4) 0.8353(8) -0.6488(6) 0.094(6) Uani 0.71(3) 1 d . . P B 1
F3 F 0.4037(3) 0.6651(2) -0.2873(3) 0.0915(17) Uani 1 1 d . . . . .
N N 0.5684(2) 0.61654(17) 0.3796(3) 0.0340(8) Uani 1 1 d . . . . .
O1 O 0.5751(2) 0.46460(17) 0.3471(3) 0.0521(9) Uani 1 1 d . . . . .
O4 O 0.68516(18) 0.62455(18) 0.3743(3) 0.0457(9) Uani 1 1 d . . . . .
O2 O 0.5728(3) 0.5108(2) 0.0601(3) 0.0652(12) Uani 1 1 d . . . . .
C2 C 0.5715(3) 0.5372(2) 0.1329(4) 0.0432(11) Uani 1 1 d . . . . .
F8 F 0.3838(4) 0.8282(9) -0.5167(8) 0.101(7) Uani 0.71(3) 1 d . . P B 1
F16 F 0.7575(4) 0.7976(2) 0.1237(4) 0.110(2) Uani 1 1 d . . . . .
F22 F 0.6993(3) 1.0723(2) -0.2263(9) 0.154(4) Uani 1 1 d . . . . .
F1 F 0.3445(3) 0.6511(2) -0.1619(5) 0.105(2) Uani 1 1 d . . . . .
F14 F 0.7005(4) 0.63837(17) -0.1327(4) 0.106(2) Uani 1 1 d . . . . .
F12 F 0.7375(7) 0.8432(10) -0.5113(12) 0.094(8) Uani 0.50(3) 1 d D . P A 1
F18 F 0.6946(3) 0.8693(2) 0.1060(4) 0.0867(15) Uani 1 1 d . . . . .
F21 F 0.3958(8) 1.0232(6) -0.239(2) 0.122(8) Uani 0.63(4) 1 d D U P C 1
F9 F 0.4241(7) 0.7576(4) -0.5852(16) 0.130(8) Uani 0.71(3) 1 d . . P B 1
F23 F 0.7362(3) 1.0055(4) -0.1519(7) 0.160(4) Uani 1 1 d . . . . .
F11 F 0.7063(8) 0.7677(5) -0.5736(19) 0.102(8) Uani 0.50(3) 1 d D . P A 1
F17 F 0.7899(3) 0.8661(3) 0.0346(5) 0.107(2) Uani 1 1 d . . . . .
C10 C 0.7295(3) 0.6343(3) 0.1874(5) 0.0521(15) Uani 1 1 d . . . . .
H10 H 0.697288 0.664760 0.167514 0.062 Uiso 1 1 calc R U . . .
C1 C 0.5730(3) 0.5079(2) 0.3102(3) 0.0376(10) Uani 1 1 d . . . . .
F6 F 0.4049(3) 0.8347(3) 0.1212(4) 0.114(2) Uani 1 1 d D U . . .
C24 C 0.4906(2) 0.8115(2) -0.1724(4) 0.0344(10) Uani 1 1 d . . . . .
C16 C 0.4017(3) 0.6261(3) 0.1982(5) 0.0473(13) Uani 1 1 d . . . . .
H16 H 0.429902 0.659821 0.182767 0.057 Uiso 1 1 calc R U . . .
F2 F 0.4482(3) 0.6328(2) -0.1594(6) 0.121(2) Uani 1 1 d . . . . .
F20 F 0.4539(3) 1.0910(2) -0.2155(8) 0.143(4) Uani 1 1 d D U . . .
C41 C 0.6474(2) 0.7620(2) -0.1986(4) 0.0325(9) Uani 1 1 d . . . . .
H41 H 0.627114 0.744379 -0.254656 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4039(3) 0.8024(3) -0.0419(4) 0.0427(12) Uani 1 1 d D . . . .
C26 C 0.4196(2) 0.7276(2) -0.1562(4) 0.0379(11) Uani 1 1 d . . . . .
C30 C 0.4040(3) 0.6697(3) -0.1911(5) 0.0473(13) Uani 1 1 d . . . . .
C13 C 0.4024(3) 0.5160(3) 0.2949(5) 0.0499(14) Uani 1 1 d . . . . .
H13 H 0.354112 0.527854 0.285021 0.060 Uiso 1 1 calc R U . . .
C40 C 0.6223(2) 0.81365(19) -0.1677(4) 0.0318(9) Uani 1 1 d . . . . .
C42 C 0.7012(2) 0.7348(2) -0.1506(4) 0.0361(10) Uani 1 1 d . . . . .
C44 C 0.7048(3) 0.8092(2) -0.0329(4) 0.0439(12) Uani 1 1 d . . . . .
C38 C 0.4366(3) 0.8108(3) -0.5618(4) 0.0496(13) Uani 1 1 d . . . . .
C52 C 0.6275(3) 0.9956(2) -0.2224(6) 0.0578(17) Uani 1 1 d . . . . .
C46 C 0.7245(3) 0.6794(2) -0.1867(5) 0.0457(13) Uani 1 1 d . . . . .
C53 C 0.6206(3) 0.9376(2) -0.2249(5) 0.0436(12) Uani 1 1 d . . . . .
H53 H 0.660278 0.915620 -0.235032 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6263(3) 0.6335(2) 0.4245(4) 0.0383(11) Uani 1 1 d . . . . .
C32 C 0.5587(2) 0.8294(2) -0.3446(4) 0.0337(10) Uani 1 1 d . . . . .
C36 C 0.6206(2) 0.8218(2) -0.5008(4) 0.0398(12) Uani 1 1 d . . . . .
C3 C 0.5626(3) 0.6616(3) 0.0701(4) 0.0531(14) Uani 1 1 d . . . . .
H3AA H 0.527575 0.637052 0.040233 0.064 Uiso 0.60(5) 1 calc R U P D 1
H3AB H 0.607195 0.652529 0.039961 0.064 Uiso 0.60(5) 1 calc R U P D 1
H3BC H 0.600868 0.641583 0.038048 0.064 Uiso 0.40(5) 1 calc R U P D 2
H3BD H 0.519411 0.647003 0.042704 0.064 Uiso 0.40(5) 1 calc R U P D 2
C48 C 0.5589(2) 0.9101(2) -0.2135(4) 0.0372(10) Uani 1 1 d . . . . .
C37 C 0.6195(2) 0.8280(2) -0.3983(4) 0.0369(11) Uani 1 1 d . . . . .
H37 H 0.661258 0.831308 -0.363374 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5011(2) 0.8183(2) -0.5048(4) 0.0377(11) Uani 1 1 d . . . . .
C27 C 0.3857(3) 0.7505(3) -0.0746(4) 0.0430(12) Uani 1 1 d . . . . .
H27 H 0.350484 0.730201 -0.042335 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4173(4) 0.4699(3) 0.2177(6) 0.0669(18) Uani 1 1 d . . . . .
H15A H 0.420048 0.486573 0.151168 0.100 Uiso 1 1 calc R U . . .
H15B H 0.380720 0.442000 0.219048 0.100 Uiso 1 1 calc R U . . .
H15C H 0.460533 0.451679 0.233867 0.100 Uiso 1 1 calc R U . . .
C7 C 0.7417(3) 0.5296(3) 0.2962(5) 0.0491(13) Uani 1 1 d . . . . .
H7 H 0.788439 0.544136 0.282300 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5642(3) 0.7095(2) 0.2274(4) 0.0474(12) Uani 1 1 d . . . . .
H6AA H 0.600266 0.711594 0.278621 0.057 Uiso 0.60(5) 1 calc R U P D 1
H6AB H 0.519736 0.716305 0.259755 0.057 Uiso 0.60(5) 1 calc R U P D 1
H6BC H 0.609941 0.719713 0.252000 0.057 Uiso 0.40(5) 1 calc R U P D 2
H6BD H 0.531755 0.710091 0.283772 0.057 Uiso 0.40(5) 1 calc R U P D 2
C23 C 0.5100(3) 0.6269(2) 0.4280(4) 0.0376(11) Uani 1 1 d . . . . .
C39 C 0.6880(3) 0.8199(3) -0.5550(4) 0.0566(16) Uani 1 1 d D . . . .
C45 C 0.6517(3) 0.8361(2) -0.0829(4) 0.0396(11) Uani 1 1 d . . . . .
H45 H 0.635278 0.870761 -0.057959 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4708(2) 0.7580(2) -0.2028(4) 0.0328(10) Uani 1 1 d . . . . .
H25 H 0.493359 0.741563 -0.258030 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4990(2) 0.8238(2) -0.4019(4) 0.0347(10) Uani 1 1 d . . . . .
H33 H 0.456161 0.823889 -0.369169 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7913(3) 0.6634(3) 0.2375(7) 0.0684(19) Uani 1 1 d . . . . .
H11A H 0.775770 0.685238 0.294992 0.103 Uiso 1 1 calc R U . . .
H11B H 0.813383 0.688406 0.189461 0.103 Uiso 1 1 calc R U . . .
H11C H 0.823845 0.634926 0.259731 0.103 Uiso 1 1 calc R U . . .
F5 F 0.3148(10) 0.8485(11) 0.0275(15) 0.060(6) Uani 0.228(15) 1 d D U P E 1
C8 C 0.7400(3) 0.5127(3) 0.4050(6) 0.0576(16) Uani 1 1 d . . . . .
H8A H 0.750955 0.545188 0.446648 0.086 Uiso 1 1 calc R U . . .
H8B H 0.773341 0.482939 0.416820 0.086 Uiso 1 1 calc R U . . .
H8C H 0.694479 0.498988 0.421959 0.086 Uiso 1 1 calc R U . . .
C43 C 0.7303(3) 0.7584(2) -0.0672(4) 0.0385(11) Uani 1 1 d . . . . .
H43 H 0.766837 0.740353 -0.033962 0.046 Uiso 1 1 calc R U . . .
C29 C 0.4569(2) 0.8321(2) -0.0877(4) 0.0392(11) Uani 1 1 d . . . . .
H29 H 0.470338 0.867179 -0.060677 0.047 Uiso 1 1 calc R U . . .
C49 C 0.5025(3) 0.9459(3) -0.2027(5) 0.0504(14) Uani 1 1 d . . . . .
H49 H 0.458481 0.929957 -0.196486 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3389(3) 0.6468(3) 0.2520(7) 0.0682(19) Uani 1 1 d . . . . .
H17A H 0.308487 0.615184 0.265227 0.102 Uiso 1 1 calc R U . . .
H17B H 0.315423 0.674441 0.210345 0.102 Uiso 1 1 calc R U . . .
H17C H 0.352204 0.664273 0.315106 0.102 Uiso 1 1 calc R U . . .
C18 C 0.3834(3) 0.5988(3) 0.0978(5) 0.0604(17) Uani 1 1 d . . . . .
H18A H 0.423495 0.579879 0.070599 0.091 Uiso 1 1 calc R U . . .
H18B H 0.368211 0.627821 0.051158 0.091 Uiso 1 1 calc R U . . .
H18C H 0.346921 0.571476 0.107771 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5662(4) 0.6682(3) 0.5624(5) 0.0598(16) Uani 1 1 d . . . . .
H21 H 0.566158 0.685874 0.625857 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6269(3) 0.6590(3) 0.5135(5) 0.0491(13) Uani 1 1 d . . . . .
H20 H 0.668627 0.670621 0.542601 0.059 Uiso 1 1 calc R U . . .
B1 B 0.5564(3) 0.8420(2) -0.2236(4) 0.0332(10) Uani 1 1 d . . . . .
F19 F 0.4239(13) 1.0350(12) -0.0952(15) 0.157(10) Uani 0.63(4) 1 d D U P C 1
C9 C 0.7305(3) 0.4800(3) 0.2284(6) 0.0623(17) Uani 1 1 d . . . . .
H9A H 0.689163 0.460093 0.248690 0.093 Uiso 1 1 calc R U . . .
H9B H 0.769468 0.454533 0.232916 0.093 Uiso 1 1 calc R U . . .
H9C H 0.725526 0.493017 0.159570 0.093 Uiso 1 1 calc R U . . .
C55 C 0.6969(3) 1.0211(3) -0.2312(10) 0.088(3) Uani 1 1 d . . . . .
C35 C 0.5613(3) 0.8158(2) -0.5553(4) 0.0442(12) Uani 1 1 d . . . . .
H35 H 0.562374 0.810021 -0.625324 0.053 Uiso 1 1 calc R U . . .
C50 C 0.5094(3) 1.0033(3) -0.2008(6) 0.0564(17) Uani 1 1 d . . . . .
C51 C 0.5712(3) 1.0290(2) -0.2099(6) 0.0597(16) Uani 1 1 d . . . . .
H51 H 0.575056 1.068708 -0.207751 0.072 Uiso 1 1 calc R U . . .
C47 C 0.7363(4) 0.8354(3) 0.0581(6) 0.0601(17) Uani 1 1 d . . . . .
C14 C 0.4084(4) 0.4950(4) 0.4009(6) 0.0669(19) Uani 1 1 d . . . . .
H14A H 0.454571 0.481154 0.412445 0.100 Uiso 1 1 calc R U . . .
H14B H 0.375826 0.464475 0.411526 0.100 Uiso 1 1 calc R U . . .
H14C H 0.398557 0.525656 0.447198 0.100 Uiso 1 1 calc R U . . .
C22 C 0.5062(3) 0.6520(3) 0.5202(5) 0.0560(15) Uani 1 1 d . . . . .
H22 H 0.463948 0.657820 0.552735 0.067 Uiso 1 1 calc R U . . .
C31 C 0.3671(8) 0.8195(9) 0.0503(13) 0.052(11) Uani 0.228(15) 1 d D U P E 1
C12 C 0.7496(4) 0.6037(4) 0.0916(6) 0.0661(19) Uani 1 1 d . . . . .
H12A H 0.782245 0.573984 0.107352 0.099 Uiso 1 1 calc R U . . .
H12B H 0.770330 0.630312 0.045062 0.099 Uiso 1 1 calc R U . . .
H12C H 0.709061 0.587150 0.061000 0.099 Uiso 1 1 calc R U . . .
C54 C 0.4484(4) 1.0394(3) -0.1844(10) 0.096(4) Uani 1 1 d D . . . .
F4 F 0.3521(12) 0.7822(7) 0.1138(12) 0.061(6) Uani 0.228(15) 1 d D U P E 1
F10A F 0.6901(8) 0.7902(16) -0.6332(19) 0.175(17) Uani 0.50(3) 1 d D . P A 2
F12A F 0.7046(13) 0.8715(7) -0.580(3) 0.183(18) Uani 0.50(3) 1 d D . P A 2
F11A F 0.7362(6) 0.8051(15) -0.4973(10) 0.123(10) Uani 0.50(3) 1 d D . P A 2
F5A F 0.3536(7) 0.8842(4) 0.0279(7) 0.127(5) Uani 0.772(15) 1 d D U P E 2
F4A F 0.3091(4) 0.8075(5) 0.0612(9) 0.126(5) Uani 0.772(15) 1 d D U P E 2
C31A C 0.3689(4) 0.8309(5) 0.0421(7) 0.061(3) Uani 0.772(15) 1 d D U P E 2
F7A F 0.4400(10) 0.788(2) -0.643(2) 0.097(16) Uani 0.29(3) 1 d . . P B 2
F8A F 0.3917(12) 0.7815(19) -0.5131(15) 0.090(14) Uani 0.29(3) 1 d . . P B 2
F9A F 0.4081(18) 0.8585(7) -0.581(4) 0.14(3) Uani 0.29(3) 1 d . . P B 2
C4 C 0.5446(14) 0.7245(10) 0.0534(18) 0.054(5) Uani 0.60(5) 1 d . . P D 1
H4A H 0.565305 0.739147 -0.008589 0.065 Uiso 0.60(5) 1 calc R U P D 1
H4B H 0.494876 0.730452 0.051221 0.065 Uiso 0.60(5) 1 calc R U P D 1
C5 C 0.5766(14) 0.7516(8) 0.1467(15) 0.067(5) Uani 0.60(5) 1 d . . P D 1
H5A H 0.625837 0.758026 0.137110 0.080 Uiso 0.60(5) 1 calc R U P D 1
H5B H 0.554367 0.787744 0.162466 0.080 Uiso 0.60(5) 1 calc R U P D 1
C4A C 0.568(2) 0.7167(17) 0.055(4) 0.067(9) Uani 0.40(5) 1 d . . P D 2
H4AA H 0.541080 0.727089 -0.005113 0.080 Uiso 0.40(5) 1 calc R U P D 2
H4AB H 0.615695 0.726711 0.042681 0.080 Uiso 0.40(5) 1 calc R U P D 2
C5A C 0.541(3) 0.7487(12) 0.144(2) 0.074(10) Uani 0.40(5) 1 d . . P D 2
H5AA H 0.491251 0.752828 0.142052 0.089 Uiso 0.40(5) 1 calc R U P D 2
H5AB H 0.562620 0.786158 0.149461 0.089 Uiso 0.40(5) 1 calc R U P D 2
C102 C 0.9493(6) 0.4756(7) -0.0017(19) 0.100 Uiso 0.5 1 d D U P F -1
H10A H 0.955122 0.450204 -0.059460 0.120 Uiso 0.5 1 calc R U P F -1
H10B H 0.948435 0.453206 0.060386 0.120 Uiso 0.5 1 calc R U P F -1
C104 C 1.0665(7) 0.4808(7) -0.0111(17) 0.100 Uiso 0.5 1 d D U P F -1
H10C H 1.078818 0.462832 0.052919 0.120 Uiso 0.5 1 calc R U P F -1
H10D H 1.056802 0.451431 -0.061191 0.120 Uiso 0.5 1 calc R U P F -1
C101 C 0.8857(7) 0.5118(7) -0.0122(19) 0.100 Uiso 0.5 1 d D U P F -1
H10E H 0.883273 0.538722 0.043744 0.120 Uiso 0.5 1 calc R U P F -1
H10F H 0.887880 0.533323 -0.075152 0.120 Uiso 0.5 1 calc R U P F -1
C100 C 0.8233(8) 0.4749(9) -0.0121(18) 0.100 Uiso 0.5 1 d D U P F -1
H10G H 0.818150 0.457225 -0.077589 0.150 Uiso 0.5 1 calc R U P F -1
H10H H 0.783063 0.497721 0.002297 0.150 Uiso 0.5 1 calc R U P F -1
H10I H 0.828103 0.445842 0.038976 0.150 Uiso 0.5 1 calc R U P F -1
C105 C 1.1220(9) 0.5207(8) -0.0467(17) 0.100 Uiso 0.5 1 d D U P F -1
H10J H 1.103384 0.545882 -0.097428 0.150 Uiso 0.5 1 calc R U P F -1
H10K H 1.159522 0.499006 -0.075236 0.150 Uiso 0.5 1 calc R U P F -1
H10L H 1.138696 0.542751 0.009802 0.150 Uiso 0.5 1 calc R U P F -1
C103 C 1.0056(6) 0.5213(6) 0.001(2) 0.100 Uiso 0.5 1 d D U P F -1
H10M H 1.001795 0.548322 -0.054340 0.120 Uiso 0.5 1 calc R U P F -1
H10N H 1.006681 0.541643 0.065696 0.120 Uiso 0.5 1 calc R U P F -1
F19A F 0.4549(14) 1.0607(13) -0.0797(13) 0.153(12) Uani 0.37(4) 1 d D U P C 2
F21A F 0.3952(12) 1.0158(11) -0.173(4) 0.117(14) Uani 0.37(4) 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mn1 P1 2.2528(14) . ?
Mn1 P2 2.2570(14) . ?
Mn1 O3 2.146(4) . ?
Mn1 N 2.027(4) . ?
Mn1 C2 1.789(5) . ?
Mn1 C1 1.782(5) . ?
P1 O4 1.688(4) . ?
P1 C10 1.830(6) . ?
P1 C7 1.836(6) . ?
P2 O5 1.679(4) . ?
P2 C16 1.849(6) . ?
P2 C13 1.846(6) . ?
F10 C39 1.320(10) . ?
O5 C23 1.365(6) . ?
O3 C3 1.462(6) . ?
O3 C6 1.468(7) . ?
F15 C46 1.299(7) . ?
F13 C46 1.300(7) . ?
F24 C55 1.299(11) . ?
F7 C38 1.307(9) . ?
F3 C30 1.297(7) . ?
N C19 1.351(7) . ?
N C23 1.344(7) . ?
O1 C1 1.146(6) . ?
O4 C19 1.356(7) . ?
O2 C2 1.163(7) . ?
F8 C38 1.271(9) . ?
F16 C47 1.328(9) . ?
F22 C55 1.224(8) . ?
F1 C30 1.313(7) . ?
F14 C46 1.306(8) . ?
F12 C39 1.268(10) . ?
F18 C47 1.320(9) . ?
F21 C54 1.324(14) . ?
F9 C38 1.330(11) . ?
F23 C55 1.367(14) . ?
F11 C39 1.321(11) . ?
F17 C47 1.323(9) . ?
C10 H10 1.0000 . ?
C10 C11 1.555(9) . ?
C10 C12 1.531(10) . ?
F6 C31 1.261(16) . ?
F6 C31A 1.280(10) . ?
C24 C25 1.395(7) . ?
C24 C29 1.406(7) . ?
C24 B1 1.637(7) . ?
C16 H16 1.0000 . ?
C16 C17 1.514(8) . ?
C16 C18 1.539(9) . ?
F2 C30 1.309(8) . ?
F20 C54 1.305(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.392(7) . ?
C41 C42 1.399(7) . ?
C28 C27 1.363(9) . ?
C28 C29 1.402(8) . ?
C28 C31 1.491(19) . ?
C28 C31A 1.486(9) . ?
C26 C30 1.491(8) . ?
C26 C27 1.394(7) . ?
C26 C25 1.389(6) . ?
C13 H13 1.0000 . ?
C13 C15 1.541(10) . ?
C13 C14 1.513(9) . ?
C40 C45 1.385(7) . ?
C40 B1 1.644(7) . ?
C42 C46 1.479(8) . ?
C42 C43 1.377(7) . ?
C44 C45 1.397(8) . ?
C44 C43 1.392(8) . ?
C44 C47 1.504(8) . ?
C38 C34 1.494(7) . ?
C38 F7A 1.226(18) . ?
C38 F8A 1.303(16) . ?
C38 F9A 1.293(16) . ?
C52 C53 1.392(8) . ?
C52 C55 1.501(8) . ?
C52 C51 1.376(9) . ?
C53 H53 0.9500 . ?
C53 C48 1.389(7) . ?
C19 C20 1.341(8) . ?
C32 C37 1.397(7) . ?
C32 C33 1.410(6) . ?
C32 B1 1.653(7) . ?
C36 C37 1.385(8) . ?
C36 C39 1.513(7) . ?
C36 C35 1.386(8) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4 1.56(3) . ?
C3 C4A 1.33(4) . ?
C48 C49 1.408(7) . ?
C48 B1 1.632(7) . ?
C37 H37 0.9500 . ?
C34 C33 1.389(8) . ?
C34 C35 1.366(8) . ?
C27 H27 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.516(10) . ?
C7 C9 1.511(9) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 C5 1.497(18) . ?
C6 C5A 1.53(3) . ?
C23 C22 1.376(8) . ?
C39 F10A 1.266(11) . ?
C39 F12A 1.317(12) . ?
C39 F11A 1.275(11) . ?
C45 H45 0.9500 . ?
C25 H25 0.9500 . ?
C33 H33 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
F5 C31 1.277(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C43 H43 0.9500 . ?
C29 H29 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.378(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.382(10) . ?
C21 C22 1.366(10) . ?
C20 H20 0.9500 . ?
F19 C54 1.296(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C35 H35 0.9500 . ?
C50 C51 1.368(8) . ?
C50 C54 1.494(9) . ?
C51 H51 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 H22 0.9500 . ?
C31 F4 1.267(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C54 F19A 1.50(2) . ?
C54 F21A 1.20(2) . ?
F5A C31A 1.321(11) . ?
F4A C31A 1.327(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.54(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.51(6) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C101 1.527(10) . ?
C102 C103 1.556(10) . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C104 C105 1.526(10) . ?
C104 C103 1.550(10) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 C100 1.512(10) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C103 H10M 0.9900 . ?
C103 H10N 0.9900 . ?

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 Mn1 P2 162.29(6) . . ?
O3 Mn1 P1 88.44(11) . . ?
O3 Mn1 P2 88.82(11) . . ?
N Mn1 P1 80.93(13) . . ?
N Mn1 P2 81.44(13) . . ?
N Mn1 O3 86.24(14) . . ?
C2 Mn1 P1 98.20(18) . . ?
C2 Mn1 P2 99.42(18) . . ?
C2 Mn1 O3 93.2(2) . . ?
C2 Mn1 N 179.0(2) . . ?
C1 Mn1 P1 91.43(17) . . ?
C1 Mn1 P2 90.94(17) . . ?
C1 Mn1 O3 178.77(18) . . ?
C1 Mn1 N 92.54(19) . . ?
C1 Mn1 C2 88.0(2) . . ?
O4 P1 Mn1 101.83(14) . . ?
O4 P1 C10 98.5(3) . . ?
O4 P1 C7 101.6(3) . . ?
C10 P1 Mn1 121.1(2) . . ?
C10 P1 C7 104.8(3) . . ?
C7 P1 Mn1 123.7(2) . . ?
O5 P2 Mn1 101.22(13) . . ?
O5 P2 C16 98.9(3) . . ?
O5 P2 C13 101.1(3) . . ?
C16 P2 Mn1 121.7(2) . . ?
C13 P2 Mn1 123.5(2) . . ?
C13 P2 C16 104.9(3) . . ?
C23 O5 P2 118.8(3) . . ?
C3 O3 Mn1 122.9(3) . . ?
C3 O3 C6 110.1(4) . . ?
C6 O3 Mn1 127.0(3) . . ?
C19 N Mn1 121.9(3) . . ?
C23 N Mn1 121.3(3) . . ?
C23 N C19 116.8(4) . . ?
C19 O4 P1 118.2(3) . . ?
O2 C2 Mn1 176.7(5) . . ?
P1 C10 H10 106.7 . . ?
C11 C10 P1 114.8(5) . . ?
C11 C10 H10 106.7 . . ?
C12 C10 P1 109.5(5) . . ?
C12 C10 H10 106.7 . . ?
C12 C10 C11 112.0(6) . . ?
O1 C1 Mn1 178.1(5) . . ?
C25 C24 C29 115.1(5) . . ?
C25 C24 B1 120.4(4) . . ?
C29 C24 B1 123.8(4) . . ?
P2 C16 H16 106.8 . . ?
C17 C16 P2 114.7(5) . . ?
C17 C16 H16 106.8 . . ?
C17 C16 C18 111.4(5) . . ?
C18 C16 P2 110.0(4) . . ?
C18 C16 H16 106.8 . . ?
C40 C41 H41 118.6 . . ?
C40 C41 C42 122.9(4) . . ?
C42 C41 H41 118.6 . . ?
C27 C28 C29 120.9(5) . . ?
C27 C28 C31 112.8(9) . . ?
C27 C28 C31A 122.5(6) . . ?
C29 C28 C31 125.9(9) . . ?
C29 C28 C31A 116.5(6) . . ?
C27 C26 C30 120.7(5) . . ?
C25 C26 C30 119.5(5) . . ?
C25 C26 C27 119.8(5) . . ?
F3 C30 F1 105.3(6) . . ?
F3 C30 F2 105.6(7) . . ?
F3 C30 C26 113.1(5) . . ?
F1 C30 C26 113.8(5) . . ?
F2 C30 F1 105.7(6) . . ?
F2 C30 C26 112.6(5) . . ?
P2 C13 H13 107.0 . . ?
C15 C13 P2 110.7(4) . . ?
C15 C13 H13 107.0 . . ?
C14 C13 P2 112.4(5) . . ?
C14 C13 H13 107.0 . . ?
C14 C13 C15 112.3(6) . . ?
C41 C40 B1 120.6(4) . . ?
C45 C40 C41 116.0(4) . . ?
C45 C40 B1 123.1(4) . . ?
C41 C42 C46 119.9(5) . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 C46 120.2(5) . . ?
C45 C44 C47 120.5(5) . . ?
C43 C44 C45 120.6(5) . . ?
C43 C44 C47 118.8(5) . . ?
F7 C38 F9 102.7(10) . . ?
F7 C38 C34 112.5(6) . . ?
F8 C38 F7 107.5(9) . . ?
F8 C38 F9 105.9(11) . . ?
F8 C38 C34 114.2(6) . . ?
F9 C38 C34 113.1(6) . . ?
F7A C38 C34 117.7(9) . . ?
F7A C38 F8A 104(2) . . ?
F7A C38 F9A 104(2) . . ?
F8A C38 C34 112.6(9) . . ?
F9A C38 C34 111.3(9) . . ?
F9A C38 F8A 106(2) . . ?
C53 C52 C55 119.3(5) . . ?
C51 C52 C53 120.1(5) . . ?
C51 C52 C55 120.6(6) . . ?
F15 C46 F14 104.8(6) . . ?
F15 C46 C42 111.9(5) . . ?
F13 C46 F15 107.2(6) . . ?
F13 C46 F14 105.5(6) . . ?
F13 C46 C42 114.6(5) . . ?
F14 C46 C42 112.1(5) . . ?
C52 C53 H53 118.2 . . ?
C48 C53 C52 123.5(5) . . ?
C48 C53 H53 118.2 . . ?
N C19 O4 116.9(5) . . ?
C20 C19 N 122.7(5) . . ?
C20 C19 O4 120.4(5) . . ?
C37 C32 C33 115.5(5) . . ?
C37 C32 B1 122.3(4) . . ?
C33 C32 B1 122.0(4) . . ?
C37 C36 C39 119.7(5) . . ?
C35 C36 C37 121.5(5) . . ?
C35 C36 C39 118.8(5) . . ?
O3 C3 H3AA 110.7 . . ?
O3 C3 H3AB 110.7 . . ?
O3 C3 H3BC 110.7 . . ?
O3 C3 H3BD 110.7 . . ?
O3 C3 C4 105.1(10) . . ?
H3AA C3 H3AB 108.8 . . ?
H3BC C3 H3BD 108.8 . . ?
C4 C3 H3AA 110.7 . . ?
C4 C3 H3AB 110.7 . . ?
C4A C3 O3 105(2) . . ?
C4A C3 H3BC 110.7 . . ?
C4A C3 H3BD 110.7 . . ?
C53 C48 C49 114.5(5) . . ?
C53 C48 B1 119.2(4) . . ?
C49 C48 B1 126.0(4) . . ?
C32 C37 H37 119.0 . . ?
C36 C37 C32 121.9(5) . . ?
C36 C37 H37 119.0 . . ?
C33 C34 C38 119.7(5) . . ?
C35 C34 C38 118.5(5) . . ?
C35 C34 C33 121.6(4) . . ?
C28 C27 C26 118.9(5) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C7 H7 107.1 . . ?
C8 C7 P1 112.3(4) . . ?
C8 C7 H7 107.1 . . ?
C9 C7 P1 111.3(4) . . ?
C9 C7 H7 107.1 . . ?
C9 C7 C8 111.6(6) . . ?
O3 C6 H6AA 110.6 . . ?
O3 C6 H6AB 110.6 . . ?
O3 C6 H6BC 111.2 . . ?
O3 C6 H6BD 111.2 . . ?
O3 C6 C5 105.8(10) . . ?
O3 C6 C5A 102.7(14) . . ?
H6AA C6 H6AB 108.7 . . ?
H6BC C6 H6BD 109.1 . . ?
C5 C6 H6AA 110.6 . . ?
C5 C6 H6AB 110.6 . . ?
C5A C6 H6BC 111.2 . . ?
C5A C6 H6BD 111.2 . . ?
O5 C23 C22 118.7(5) . . ?
N C23 O5 117.1(4) . . ?
N C23 C22 124.2(5) . . ?
F10 C39 C36 113.8(6) . . ?
F12 C39 F10 103.8(10) . . ?
F12 C39 F11 107.0(11) . . ?
F12 C39 C36 116.0(8) . . ?
F11 C39 F10 104.2(11) . . ?
F11 C39 C36 111.1(7) . . ?
F10A C39 C36 116.4(7) . . ?
F10A C39 F12A 107.6(14) . . ?
F10A C39 F11A 108.9(13) . . ?
F12A C39 C36 108.1(8) . . ?
F11A C39 C36 111.7(8) . . ?
F11A C39 F12A 103.2(14) . . ?
C40 C45 C44 122.1(5) . . ?
C40 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C24 C25 H25 118.4 . . ?
C26 C25 C24 123.3(5) . . ?
C26 C25 H25 118.4 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.7(4) . . ?
C34 C33 H33 119.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C42 C43 C44 118.5(5) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C24 C29 H29 119.1 . . ?
C28 C29 C24 121.9(5) . . ?
C28 C29 H29 119.1 . . ?
C48 C49 H49 119.1 . . ?
C50 C49 C48 121.8(5) . . ?
C50 C49 H49 119.1 . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(5) . . ?
C19 C20 C21 119.2(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C24 B1 C40 104.4(4) . . ?
C24 B1 C32 110.7(4) . . ?
C40 B1 C32 110.6(4) . . ?
C48 B1 C24 115.6(4) . . ?
C48 B1 C40 110.3(4) . . ?
C48 B1 C32 105.2(4) . . ?
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 . . ?
F24 C55 F23 97.6(7) . . ?
F24 C55 C52 113.0(7) . . ?
F22 C55 F24 115.9(9) . . ?
F22 C55 F23 102.1(10) . . ?
F22 C55 C52 115.8(6) . . ?
F23 C55 C52 110.0(8) . . ?
C36 C35 H35 121.2 . . ?
C34 C35 C36 117.7(5) . . ?
C34 C35 H35 121.2 . . ?
C49 C50 C54 119.8(5) . . ?
C51 C50 C49 122.2(5) . . ?
C51 C50 C54 118.0(6) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 C52 117.9(5) . . ?
C50 C51 H51 121.1 . . ?
F16 C47 C44 112.8(5) . . ?
F18 C47 F16 106.7(7) . . ?
F18 C47 F17 105.7(6) . . ?
F18 C47 C44 113.2(5) . . ?
F17 C47 F16 106.4(6) . . ?
F17 C47 C44 111.5(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C23 C22 H22 121.6 . . ?
C21 C22 C23 116.7(6) . . ?
C21 C22 H22 121.6 . . ?
F6 C31 C28 114.8(12) . . ?
F6 C31 F5 120.0(19) . . ?
F6 C31 F4 80.3(14) . . ?
F5 C31 C28 110.0(13) . . ?
F4 C31 C28 118.7(15) . . ?
F4 C31 F5 111(2) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F21 C54 C50 112.2(11) . . ?
F20 C54 F21 99.6(10) . . ?
F20 C54 C50 115.5(7) . . ?
F20 C54 F19A 88.4(12) . . ?
F19 C54 F21 101.1(12) . . ?
F19 C54 F20 113.8(14) . . ?
F19 C54 C50 112.8(9) . . ?
C50 C54 F19A 105.4(10) . . ?
F21A C54 F20 124(2) . . ?
F21A C54 C50 116.7(14) . . ?
F21A C54 F19A 96(2) . . ?
F6 C31A C28 114.0(7) . . ?
F6 C31A F5A 100.2(9) . . ?
F6 C31A F4A 111.1(10) . . ?
F5A C31A C28 115.9(8) . . ?
F5A C31A F4A 103.4(10) . . ?
F4A C31A C28 111.5(8) . . ?
C3 C4 H4A 111.5 . . ?
C3 C4 H4B 111.5 . . ?
H4A C4 H4B 109.3 . . ?
C5 C4 C3 101.2(18) . . ?
C5 C4 H4A 111.5 . . ?
C5 C4 H4B 111.5 . . ?
C6 C5 C4 103.9(14) . . ?
C6 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
C4 C5 H5A 111.0 . . ?
C4 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
C3 C4A C5A 111(3) . . ?
H4AA C4A H4AB 108.1 . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C6 C5A H5AA 111.8 . . ?
C6 C5A H5AB 111.8 . . ?
C4A C5A C6 100(2) . . ?
C4A C5A H5AA 111.8 . . ?
C4A C5A H5AB 111.8 . . ?
H5AA C5A H5AB 109.5 . . ?
H10A C102 H10B 109.4 . . ?
C101 C102 H10A 111.6 . . ?
C101 C102 H10B 111.6 . . ?
C101 C102 C103 100.9(10) . . ?
C103 C102 H10A 111.6 . . ?
C103 C102 H10B 111.6 . . ?
H10C C104 H10D 109.3 . . ?
C105 C104 H10C 111.5 . . ?
C105 C104 H10D 111.5 . . ?
C105 C104 C103 101.4(10) . . ?
C103 C104 H10C 111.5 . . ?
C103 C104 H10D 111.5 . . ?
C102 C101 H10E 109.7 . . ?
C102 C101 H10F 109.7 . . ?
H10E C101 H10F 108.2 . . ?
C100 C101 C102 109.7(11) . . ?
C100 C101 H10E 109.7 . . ?
C100 C101 H10F 109.7 . . ?
C101 C100 H10G 109.5 . . ?
C101 C100 H10H 109.5 . . ?
C101 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C102 C103 H10M 112.5 . . ?
C102 C103 H10N 112.5 . . ?
C104 C103 C102 96.3(9) . . ?
C104 C103 H10M 112.5 . . ?
C104 C103 H10N 112.5 . . ?
H10M C103 H10N 110.0 . . ?

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
Mn1 P1 O4 C19 5.7(4) . . . . ?
Mn1 P1 C10 C11 148.6(4) . . . . ?
Mn1 P1 C10 C12 -84.4(5) . . . . ?
Mn1 P1 C7 C8 -78.2(5) . . . . ?
Mn1 P1 C7 C9 47.8(5) . . . . ?
Mn1 P2 O5 C23 1.3(4) . . . . ?
Mn1 P2 C16 C17 -149.7(4) . . . . ?
Mn1 P2 C16 C18 83.8(4) . . . . ?
Mn1 P2 C13 C15 -49.6(5) . . . . ?
Mn1 P2 C13 C14 76.9(5) . . . . ?
Mn1 O3 C3 C4 168.6(11) . . . . ?
Mn1 O3 C3 C4A -173.4(19) . . . . ?
Mn1 O3 C6 C5 167.5(11) . . . . ?
Mn1 O3 C6 C5A -165.2(19) . . . . ?
Mn1 N C19 O4 4.8(6) . . . . ?
Mn1 N C19 C20 -176.3(4) . . . . ?
Mn1 N C23 O5 -4.0(7) . . . . ?
Mn1 N C23 C22 175.3(5) . . . . ?
P1 O4 C19 N -7.1(6) . . . . ?
P1 O4 C19 C20 174.0(5) . . . . ?
P2 O5 C23 N 1.4(7) . . . . ?
P2 O5 C23 C22 -177.9(5) . . . . ?
O5 P2 C16 C17 -40.5(5) . . . . ?
O5 P2 C16 C18 -167.0(4) . . . . ?
O5 P2 C13 C15 -161.1(5) . . . . ?
O5 P2 C13 C14 -34.6(5) . . . . ?
O5 C23 C22 C21 -179.1(6) . . . . ?
O3 C3 C4 C5 30(2) . . . . ?
O3 C3 C4A C5A -26(4) . . . . ?
O3 C6 C5 C4 31(3) . . . . ?
O3 C6 C5A C4A -28(4) . . . . ?
F7 C38 C34 C33 145.2(11) . . . . ?
F7 C38 C34 C35 -39.3(12) . . . . ?
N C19 C20 C21 0.4(9) . . . . ?
N C23 C22 C21 1.6(10) . . . . ?
O4 P1 C10 C11 39.2(5) . . . . ?
O4 P1 C10 C12 166.2(4) . . . . ?
O4 P1 C7 C8 34.7(5) . . . . ?
O4 P1 C7 C9 160.7(5) . . . . ?
O4 C19 C20 C21 179.3(6) . . . . ?
F8 C38 C34 C33 22.3(14) . . . . ?
F8 C38 C34 C35 -162.1(12) . . . . ?
F9 C38 C34 C33 -99.0(13) . . . . ?
F9 C38 C34 C35 76.6(14) . . . . ?
C10 P1 O4 C19 130.2(4) . . . . ?
C10 P1 C7 C8 136.9(5) . . . . ?
C10 P1 C7 C9 -97.1(5) . . . . ?
C16 P2 O5 C23 -123.7(4) . . . . ?
C16 P2 C13 C15 96.4(5) . . . . ?
C16 P2 C13 C14 -137.1(5) . . . . ?
C41 C40 C45 C44 1.8(8) . . . . ?
C41 C40 B1 C24 82.0(5) . . . . ?
C41 C40 B1 C32 -37.0(6) . . . . ?
C41 C40 B1 C48 -153.1(4) . . . . ?
C41 C42 C46 F15 142.3(6) . . . . ?
C41 C42 C46 F13 20.0(8) . . . . ?
C41 C42 C46 F14 -100.2(6) . . . . ?
C41 C42 C43 C44 0.0(8) . . . . ?
C30 C26 C27 C28 176.7(5) . . . . ?
C30 C26 C25 C24 -177.3(5) . . . . ?
C13 P2 O5 C23 129.0(4) . . . . ?
C13 P2 C16 C17 63.6(6) . . . . ?
C13 P2 C16 C18 -62.9(5) . . . . ?
C40 C41 C42 C46 179.0(5) . . . . ?
C40 C41 C42 C43 2.0(8) . . . . ?
C42 C41 C40 C45 -2.9(7) . . . . ?
C42 C41 C40 B1 -176.9(4) . . . . ?
C38 C34 C33 C32 178.1(5) . . . . ?
C38 C34 C35 C36 -178.8(5) . . . . ?
C52 C53 C48 C49 2.3(10) . . . . ?
C52 C53 C48 B1 176.8(6) . . . . ?
C46 C42 C43 C44 -176.9(5) . . . . ?
C53 C52 C55 F24 44.5(13) . . . . ?
C53 C52 C55 F22 -178.5(11) . . . . ?
C53 C52 C55 F23 -63.4(12) . . . . ?
C53 C52 C51 C50 -0.3(12) . . . . ?
C53 C48 C49 C50 -1.9(10) . . . . ?
C53 C48 B1 C24 159.5(5) . . . . ?
C53 C48 B1 C40 41.3(6) . . . . ?
C53 C48 B1 C32 -78.0(6) . . . . ?
C19 N C23 O5 178.8(5) . . . . ?
C19 N C23 C22 -1.8(8) . . . . ?
C3 O3 C6 C5 -11.9(12) . . . . ?
C3 O3 C6 C5A 15.5(19) . . . . ?
C3 C4 C5 C6 -37(3) . . . . ?
C3 C4A C5A C6 35(5) . . . . ?
C48 C49 C50 C51 0.4(12) . . . . ?
C48 C49 C50 C54 -177.1(8) . . . . ?
C37 C32 C33 C34 -1.0(7) . . . . ?
C37 C32 B1 C24 -151.4(5) . . . . ?
C37 C32 B1 C40 -36.2(6) . . . . ?
C37 C32 B1 C48 83.0(5) . . . . ?
C37 C36 C39 F10 -144.7(12) . . . . ?
C37 C36 C39 F12 -24.4(17) . . . . ?
C37 C36 C39 F11 98.1(14) . . . . ?
C37 C36 C39 F10A 148(2) . . . . ?
C37 C36 C39 F12A -90(2) . . . . ?
C37 C36 C39 F11A 22(2) . . . . ?
C37 C36 C35 C34 2.7(9) . . . . ?
C27 C28 C29 C24 4.0(9) . . . . ?
C27 C28 C31 F6 126.4(13) . . . . ?
C27 C28 C31 F5 -95(2) . . . . ?
C27 C28 C31 F4 34.0(19) . . . . ?
C27 C28 C31A F6 109.6(10) . . . . ?
C27 C28 C31A F5A -134.9(9) . . . . ?
C27 C28 C31A F4A -17.0(13) . . . . ?
C27 C26 C30 F3 140.9(6) . . . . ?
C27 C26 C30 F1 20.7(9) . . . . ?
C27 C26 C30 F2 -99.5(7) . . . . ?
C27 C26 C25 C24 -0.3(8) . . . . ?
C7 P1 O4 C19 -122.7(4) . . . . ?
C7 P1 C10 C11 -65.3(6) . . . . ?
C7 P1 C10 C12 61.6(5) . . . . ?
C6 O3 C3 C4 -12.0(12) . . . . ?
C6 O3 C3 C4A 6(2) . . . . ?
C23 N C19 O4 -178.1(5) . . . . ?
C23 N C19 C20 0.8(8) . . . . ?
C39 C36 C37 C32 -179.2(5) . . . . ?
C39 C36 C35 C34 -179.3(5) . . . . ?
C45 C40 B1 C24 -91.5(5) . . . . ?
C45 C40 B1 C32 149.4(5) . . . . ?
C45 C40 B1 C48 33.4(6) . . . . ?
C45 C44 C43 C42 -1.0(8) . . . . ?
C45 C44 C47 F16 147.3(7) . . . . ?
C45 C44 C47 F18 26.0(9) . . . . ?
C45 C44 C47 F17 -93.0(8) . . . . ?
C25 C24 C29 C28 -4.3(8) . . . . ?
C25 C24 B1 C40 -79.8(5) . . . . ?
C25 C24 B1 C32 39.3(6) . . . . ?
C25 C24 B1 C48 158.8(4) . . . . ?
C25 C26 C30 F3 -42.1(8) . . . . ?
C25 C26 C30 F1 -162.3(6) . . . . ?
C25 C26 C30 F2 77.5(7) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C33 C32 C37 C36 0.3(8) . . . . ?
C33 C32 B1 C24 33.9(6) . . . . ?
C33 C32 B1 C40 149.1(4) . . . . ?
C33 C32 B1 C48 -91.7(5) . . . . ?
C33 C34 C35 C36 -3.4(9) . . . . ?
C43 C42 C46 F15 -40.7(8) . . . . ?
C43 C42 C46 F13 -163.1(5) . . . . ?
C43 C42 C46 F14 76.7(7) . . . . ?
C43 C44 C45 C40 0.1(9) . . . . ?
C43 C44 C47 F16 -33.8(9) . . . . ?
C43 C44 C47 F18 -155.1(6) . . . . ?
C43 C44 C47 F17 85.8(8) . . . . ?
C29 C24 C25 C26 2.5(7) . . . . ?
C29 C24 B1 C40 90.6(6) . . . . ?
C29 C24 B1 C32 -150.3(5) . . . . ?
C29 C24 B1 C48 -30.8(7) . . . . ?
C29 C28 C27 C26 -1.5(8) . . . . ?
C29 C28 C31 F6 -47.3(18) . . . . ?
C29 C28 C31 F5 92(2) . . . . ?
C29 C28 C31 F4 -139.7(17) . . . . ?
C29 C28 C31A F6 -71.1(12) . . . . ?
C29 C28 C31A F5A 44.4(11) . . . . ?
C29 C28 C31A F4A 162.2(10) . . . . ?
C49 C48 B1 C24 -26.7(8) . . . . ?
C49 C48 B1 C40 -144.9(6) . . . . ?
C49 C48 B1 C32 95.8(6) . . . . ?
C49 C50 C51 C52 0.7(12) . . . . ?
C49 C50 C54 F21 -45.1(16) . . . . ?
C49 C50 C54 F20 -158.3(9) . . . . ?
C49 C50 C54 F19 68(2) . . . . ?
C49 C50 C54 F19A 106.0(15) . . . . ?
C49 C50 C54 F21A 1(3) . . . . ?
C20 C21 C22 C23 -0.3(11) . . . . ?
B1 C24 C25 C26 173.7(5) . . . . ?
B1 C24 C29 C28 -175.2(5) . . . . ?
B1 C40 C45 C44 175.6(5) . . . . ?
B1 C32 C37 C36 -174.7(5) . . . . ?
B1 C32 C33 C34 174.0(5) . . . . ?
B1 C48 C49 C50 -175.9(6) . . . . ?
C55 C52 C53 C48 177.4(8) . . . . ?
C55 C52 C51 C50 -179.0(9) . . . . ?
C35 C36 C37 C32 -1.2(9) . . . . ?
C35 C36 C39 F10 37.2(13) . . . . ?
C35 C36 C39 F12 157.5(15) . . . . ?
C35 C36 C39 F11 -80.0(14) . . . . ?
C35 C36 C39 F10A -30(2) . . . . ?
C35 C36 C39 F12A 92(2) . . . . ?
C35 C36 C39 F11A -155.6(19) . . . . ?
C35 C34 C33 C32 2.6(9) . . . . ?
C51 C52 C53 C48 -1.3(12) . . . . ?
C51 C52 C55 F24 -136.8(9) . . . . ?
C51 C52 C55 F22 0.2(16) . . . . ?
C51 C52 C55 F23 115.3(9) . . . . ?
C51 C50 C54 F21 137.3(14) . . . . ?
C51 C50 C54 F20 24.0(14) . . . . ?
C51 C50 C54 F19 -109(2) . . . . ?
C51 C50 C54 F19A -71.7(17) . . . . ?
C51 C50 C54 F21A -177(3) . . . . ?
C47 C44 C45 C40 178.9(6) . . . . ?
C47 C44 C43 C42 -179.9(6) . . . . ?
C22 C21 C20 C19 -0.7(11) . . . . ?
C31 C28 C27 C26 -175.5(8) . . . . ?
C31 C28 C29 C24 177.2(9) . . . . ?
C54 C50 C51 C52 178.3(9) . . . . ?
C31A C28 C27 C26 177.7(7) . . . . ?
C31A C28 C29 C24 -175.3(6) . . . . ?
F7A C38 C34 C33 -156(3) . . . . ?
F7A C38 C34 C35 20(3) . . . . ?
F8A C38 C34 C33 -35(2) . . . . ?
F8A C38 C34 C35 141(2) . . . . ?
F9A C38 C34 C33 84(3) . . . . ?
F9A C38 C34 C35 -100(3) . . . . ?
C101 C102 C103 C104 -168.5(19) . . . . ?
C105 C104 C103 C102 160.3(17) . . . . ?
C103 C102 C101 C100 -177.5(19) . . . . ?

_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 1.624
_oxdiff_exptl_absorpt_empirical_full_min 0.690
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60917
2 0.39083
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_asw22138
_database_code_depnum_ccdc_archive 'CCDC 2271686'
loop_
_audit_author_name
_audit_author_address
'Joe C. Goodall'
;University of York
United Kingdom
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_asw22138            
;
PROBLEM: Atom F24             has ADP max/min Ratio .....        5.8 prolat
RESPONSE: Spinning CF3 group disorder. Modelled using split site. Strong restraints did not reduce the prolate nature any further.
;
_vrf_PLAT213_asw22138_2          
;
PROBLEM: Atom F17A            has ADP max/min Ratio .....        4.8 prolat
RESPONSE: Spinning CF3 group disorder. Modelled using split site. Strong restraints did not reduce the prolate nature any further.
;
# Added during the CSD deposition process: Thursday 22 June 2023 02:28 PM
# end Validation Reply Form

_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jcg536@york.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Re1 P2 B1 C40 F24 H40 N1 O4'
_chemical_oxdiff_usercomment     'JG091 - DCM/hex'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.74810(10)
_cell_length_b                   14.4679(2)
_cell_length_c                   17.4995(2)
_cell_angle_alpha                107.7110(10)
_cell_angle_beta                 94.0020(10)
_cell_angle_gamma                98.7510(10)
_cell_volume                     3015.62(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29016
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      76.5610
_cell_measurement_theta_min      4.1040
_shelx_estimated_absorpt_T_max   0.457
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    5.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71825
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0722
-7 7 -2 0.0721
1 9 -2 0.1384
-2 -8 2 0.1042
-7 -2 0 0.0954
-7 6 2 0.0952
0 -9 7 0.0849
3 7 -9 0.0994
7 -1 -6 0.1209
0 4 8 0.1083
5 -8 5 0.0997
0 -4 -8 0.1066
-7 5 -5 0.0517
-6 0 -6 0.0703

_exptl_crystal_preparation       
'[(tBuPONOP)ReBr(CO)2] + Na[BarF4] in 1,2-difluorobenzene'
_exptl_crystal_recrystallization_method 
'CH2Cl2 solution layered with hexane at room temperature.'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.168
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
1.0015 0.0016 -0.0017 0.0299 0.1065 -0.0547
-6.6862 6.5990 -2.0755 -0.1083 -0.3062 0.9458
1.2801 8.8331 -1.9692 0.2360 0.6670 0.7066
-2.1313 -8.4601 1.8145 -0.2598 -0.7342 -0.6273
-7.4661 -2.2522 -0.0624 -0.3261 -0.9217 0.2102
-6.7165 5.9465 1.7231 0.2135 -0.3928 0.8945
0.2007 -8.6655 7.2879 0.3066 -0.5644 -0.7665
2.6969 6.8667 -8.6940 -0.4269 0.7859 0.4474
7.0841 -1.1299 -6.2637 -0.4147 0.7633 -0.4953
0.2660 4.1415 7.9194 0.9171 0.1704 0.3604
5.2169 -7.6567 5.0306 0.2917 0.0537 -0.9550
-0.2315 -4.1900 -7.8826 -0.9148 -0.1699 -0.3665
-6.8387 5.0473 -4.9198 -0.4422 -0.3771 0.8138
-6.3563 -0.0993 -5.6593 -0.7171 -0.6125 0.3325

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36432
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.988
_diffrn_reflns_theta_min         3.535
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -93.00   0.50    0.40    --  -50.29-133.00 138.00   50
  2  ω   -116.00 -66.00   0.50    0.40    --  -50.29-136.00 -39.00  100
  3  ω    -81.00 -56.00   0.50    0.40    --  -50.29 136.00  24.00   50
  4  ω    -91.00 -66.00   0.50    0.40    --  -50.29 133.00-153.00   50
  5  ω     49.00  96.00   0.50    0.40    --   50.29-133.00 138.00   94
  6  ω     42.00 102.00   0.50    0.40    --   50.29-136.00 -39.00  120
  7  ω     48.00 117.00   0.50    1.50    --  105.75-133.00 138.00  138
  8  ω     49.00 116.00   0.50    1.50    --  105.75-136.00 -39.00  134
  9  ω    109.00 134.00   0.50    1.50    --  105.75 136.00  24.00   50
 10  ω    133.00 158.00   0.50    1.50    --  105.75 133.00-153.00   50
 11  ω    -57.00  22.00   0.50    0.40    --  -50.29  19.00 120.00  158
 12  ω    -49.00  22.00   0.50    0.40    --  -50.29  57.00-150.00  142
 13  ω   -123.00 -59.00   0.50    0.40    --  -50.29 -37.00 120.00  128
 14  ω   -118.00 -67.00   0.50    0.40    --  -50.29 -57.00 -30.00  102
 15  ω   -114.00 -80.00   0.50    0.40    --  -50.29-125.00-180.00   68
 16  ω     39.00  92.00   0.50    1.50    --  105.75 -77.00  30.00  106
 17  ω     98.00 168.00   0.50    1.50    --  105.75  37.00-150.00  140
 18  ω     33.00 112.00   0.50    1.50    --  105.75 -37.00  90.00  158
 19  ω     83.00 108.00   0.50    1.50    --  105.75-110.00 -32.64   50
 20  ω     57.00 105.00   0.50    1.50    --  105.75 -99.00  30.00   96
 21  ω    101.00 177.00   0.50    1.50    --  105.75  19.00 -90.00  152
 22  ω     34.00 112.00   0.50    1.50    --  105.75 -37.00 -90.00  156
 23  ω     71.00 106.00   0.50    1.50    --  105.75 -99.00-150.00   70
 24  ω     48.00  92.00   0.50    1.50    --  105.75 -19.00  30.00   88
 25  ω     45.00 113.00   0.50    1.50    --  105.75 -19.00 150.00  136
 26  ω     34.00  92.00   0.50    1.50    --  105.75 -57.00 120.00  116
 27  ω     58.00 126.00   0.50    1.50    --  105.75 -77.00 120.00  136
 28  ω     37.00  90.00   0.50    1.50    --  105.75 -99.00 -60.00  106
 29  ω     35.00 112.00   0.50    1.50    --  105.75 -19.00 -90.00  154
 30  ω     39.00  65.00   0.50    1.50    --  105.75-125.00 120.00   52
 31  ω    104.00 131.00   0.50    1.50    --  105.75  19.00 -30.00   54
;
_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      0.0299467000
_diffrn_orient_matrix_UB_12      0.0429668000
_diffrn_orient_matrix_UB_13      0.0923293000
_diffrn_orient_matrix_UB_21      0.1062257000
_diffrn_orient_matrix_UB_22      0.0574259000
_diffrn_orient_matrix_UB_23      -0.0120849000
_diffrn_orient_matrix_UB_31      -0.0547717000
_diffrn_orient_matrix_UB_32      0.0882091000
_diffrn_orient_matrix_UB_33      0.0012190000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11820
_reflns_number_total             12178
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.796
_refine_diff_density_min         -2.276
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         12178
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+5.2978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_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-F4 \\sim C31-F5 \\sim C31-F4A \\sim C31-F6A \\sim C31-F5A
 with sigma of 0.02
 C47-C44 \\sim C47A-C44
 with sigma of 0.02
 F16A-C47 \\sim F16A-C47A
 with sigma of 0.02
 F22-F23 \\sim F22-F24 \\sim F23-F24
 with sigma of 0.04
 C55-F22 \\sim C55-F23 \\sim C55-F24
 with sigma of 0.02
 C39-F10 \\sim C39-F10A \\sim C39-F12A \\sim C39-F11A \\sim C39-F12 \\sim
C39-F11
 with sigma of 0.02
 F6-F4 \\sim F6-F5 \\sim F4-F5 \\sim F4A-F6A \\sim F4A-F5A \\sim F6A-F5A
 with sigma of 0.04
 F18A-F16A \\sim F18A-F17A \\sim F16A-F17A
 with sigma of 0.04
 F10-F12 \\sim F10-F11 \\sim F10A-F12A \\sim F10A-F11A \\sim F12A-F11A \\sim
F12-F11
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C47 \\sim C47A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
4. Rigid body (RIGU) restrains
 C47A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F4A)=Sof(F6A)=Sof(F5A)=1-FVAR(1)
 Sof(F6)=Sof(F4)=Sof(F5)=FVAR(1)
 Sof(F10A)=Sof(F12A)=Sof(F11A)=1-FVAR(2)
 Sof(F10)=Sof(F12)=Sof(F11)=FVAR(2)
 Sof(C47A)=Sof(F17B)=Sof(F18B)=1-FVAR(3)
 Sof(C47)=Sof(F18A)=Sof(F17A)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C49(H49), C35(H35), C41(H41), C27(H27), C33(H33), C43(H43),
 C12(H12), C29(H29), C53(H53), C51(H51), C37(H37), C14(H14), C13(H13), C45(H45)
6.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C10(H10A,H10B,
 H10C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C22(H22A,H22B,H22C), C21(H21A,
 H21B,H21C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73910(2) 1.07459(2) 0.84815(2) 0.02036(6) Uani 1 1 d . . . . .
P2 P 0.85160(7) 0.97968(6) 0.77004(5) 0.02431(17) Uani 1 1 d . . . . .
P1 P 0.63908(7) 1.20461(7) 0.88482(6) 0.02741(18) Uani 1 1 d . . . . .
O4 O 0.9182(2) 1.06117(19) 0.73170(17) 0.0301(5) Uani 1 1 d . . . . .
O3 O 0.6767(2) 1.26732(19) 0.82157(17) 0.0318(6) Uani 1 1 d . . . . .
F20 F -0.0762(2) 0.23516(18) 0.4334(2) 0.0514(7) Uani 1 1 d . . . . .
F21 F -0.11159(19) 0.3679(2) 0.51120(16) 0.0452(6) Uani 1 1 d . . . . .
F3 F 0.6638(2) 0.49712(19) 0.82217(18) 0.0467(6) Uani 1 1 d . . . . .
N1 N 0.8004(2) 1.1664(2) 0.77922(17) 0.0211(5) Uani 1 1 d . . . . .
F15 F 0.1924(3) 0.2579(3) 0.8990(2) 0.0594(8) Uani 1 1 d . . . . .
F19 F -0.0913(2) 0.3549(3) 0.38814(18) 0.0604(8) Uani 1 1 d . . . . .
F2 F 0.6136(2) 0.5952(3) 0.92512(17) 0.0663(9) Uani 1 1 d . . . . .
F8 F 0.5423(2) 0.1249(3) 0.48085(17) 0.0641(9) Uani 1 1 d . . . . .
F1 F 0.7118(2) 0.6528(2) 0.8503(2) 0.0569(8) Uani 1 1 d . . . . .
O2 O 0.6271(3) 0.9265(2) 0.9233(2) 0.0471(8) Uani 1 1 d . . . . .
F14 F 0.0278(2) 0.2641(3) 0.9071(3) 0.0716(10) Uani 1 1 d . . . . .
O1 O 0.8896(3) 1.1438(3) 1.00274(18) 0.0485(8) Uani 1 1 d . . . . .
F9 F 0.5973(2) 0.1237(3) 0.5955(2) 0.0660(9) Uani 1 1 d . . . . .
F7 F 0.6156(2) 0.2595(2) 0.5732(3) 0.0785(12) Uani 1 1 d . . . . .
F13 F 0.1477(4) 0.3792(3) 0.98540(18) 0.0877(14) Uani 1 1 d . . . . .
C25 C 0.4592(3) 0.4993(3) 0.7567(2) 0.0247(7) Uani 1 1 d . . . . .
H25 H 0.472692 0.438860 0.762406 0.030 Uiso 1 1 calc R U . . .
F10 F 0.0899(6) 0.0358(9) 0.5767(11) 0.072(4) Uani 0.58(3) 1 d D . P A 1
C40 C 0.1879(3) 0.4105(2) 0.7328(2) 0.0230(6) Uani 1 1 d . . . . .
C42 C 0.1214(3) 0.3746(3) 0.8508(2) 0.0259(7) Uani 1 1 d . . . . .
C49 C 0.1088(3) 0.3710(2) 0.5514(2) 0.0237(6) Uani 1 1 d . . . . .
H49 H 0.063844 0.345352 0.584075 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3674(3) 0.1047(2) 0.5776(2) 0.0266(7) Uani 1 1 d . . . . .
H35 H 0.386032 0.041300 0.557490 0.032 Uiso 1 1 calc R U . . .
C11 C 0.7579(3) 1.2466(2) 0.7782(2) 0.0235(6) Uani 1 1 d . . . . .
C15 C 0.8783(3) 1.1422(3) 0.7319(2) 0.0253(7) Uani 1 1 d . . . . .
C41 C 0.1880(3) 0.3601(2) 0.7899(2) 0.0243(6) Uani 1 1 d . . . . .
H41 H 0.235169 0.314564 0.786944 0.029 Uiso 1 1 calc R U . . .
C48 C 0.2176(3) 0.4064(2) 0.5799(2) 0.0234(6) Uani 1 1 d . . . . .
F12 F 0.2000(12) -0.0531(8) 0.5375(12) 0.115(6) Uani 0.58(3) 1 d D . P A 1
C27 C 0.5140(3) 0.6763(3) 0.7925(2) 0.0279(7) Uani 1 1 d . . . . .
H27 H 0.562609 0.735492 0.821111 0.033 Uiso 1 1 calc R U . . .
C24 C 0.3672(3) 0.4987(2) 0.7078(2) 0.0239(6) Uani 1 1 d . . . . .
C26 C 0.5313(3) 0.5857(3) 0.7971(2) 0.0260(7) Uani 1 1 d . . . . .
C34 C 0.4402(3) 0.1897(3) 0.5848(2) 0.0254(7) Uani 1 1 d . . . . .
C16 C 0.9615(3) 0.9300(3) 0.8093(3) 0.0344(8) Uani 1 1 d . . . . .
C33 C 0.4140(3) 0.2829(2) 0.6149(2) 0.0242(6) Uani 1 1 d . . . . .
H33 H 0.465402 0.339489 0.618630 0.029 Uiso 1 1 calc R U . . .
C43 C 0.0523(3) 0.4416(3) 0.8576(2) 0.0294(7) Uani 1 1 d . . . . .
H43 H 0.005999 0.451026 0.898499 0.035 Uiso 1 1 calc R U . . .
C50 C 0.0644(3) 0.3722(2) 0.4770(2) 0.0268(7) Uani 1 1 d . . . . .
C2 C 0.6676(3) 0.9815(3) 0.8949(2) 0.0318(8) Uani 1 1 d . . . . .
C12 C 0.7928(3) 1.3055(3) 0.7323(2) 0.0297(7) Uani 1 1 d . . . . .
H12 H 0.763137 1.362341 0.733634 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3127(3) 0.2952(2) 0.6401(2) 0.0228(6) Uani 1 1 d . . . . .
C18 C 1.0120(4) 0.8624(3) 0.7431(3) 0.0445(10) Uani 1 1 d . . . . .
H18A H 0.959570 0.802517 0.714405 0.067 Uiso 1 1 calc R U . . .
H18B H 1.074257 0.844388 0.767267 0.067 Uiso 1 1 calc R U . . .
H18C H 1.034577 0.896654 0.704883 0.067 Uiso 1 1 calc R U . . .
C29 C 0.3522(3) 0.5911(3) 0.7030(2) 0.0265(7) Uani 1 1 d . . . . .
H29 H 0.291157 0.594299 0.670116 0.032 Uiso 1 1 calc R U . . .
C53 C 0.2792(3) 0.4404(3) 0.5272(2) 0.0280(7) Uani 1 1 d . . . . .
H53 H 0.353820 0.463010 0.542777 0.034 Uiso 1 1 calc R U . . .
C51 C 0.1269(3) 0.4078(3) 0.4267(2) 0.0305(7) Uani 1 1 d . . . . .
H51 H 0.096677 0.408734 0.375759 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2413(3) 0.2080(3) 0.6314(2) 0.0256(7) Uani 1 1 d . . . . .
H37 H 0.172032 0.212675 0.647279 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7687(3) 0.8931(3) 0.6774(2) 0.0326(8) Uani 1 1 d . . . . .
C36 C 0.2671(3) 0.1149(3) 0.6007(2) 0.0273(7) Uani 1 1 d . . . . .
C44 C 0.0524(3) 0.4942(3) 0.8035(2) 0.0286(7) Uani 1 1 d D . . . .
C14 C 0.9160(3) 1.1967(3) 0.6835(2) 0.0303(7) Uani 1 1 d . . . . .
H14 H 0.970358 1.178435 0.650481 0.036 Uiso 1 1 calc R U . . .
F11 F 0.1878(16) 0.0031(18) 0.6610(10) 0.115(7) Uani 0.58(3) 1 d D . P A 1
C19 C 0.9131(4) 0.8737(3) 0.8645(3) 0.0416(9) Uani 1 1 d . . . . .
H19A H 0.888289 0.919939 0.910146 0.062 Uiso 1 1 calc R U . . .
H19B H 0.967684 0.843144 0.884729 0.062 Uiso 1 1 calc R U . . .
H19C H 0.852673 0.822467 0.833568 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8718(3) 1.2789(3) 0.6848(2) 0.0315(7) Uani 1 1 d . . . . .
H13 H 0.896563 1.317621 0.652315 0.038 Uiso 1 1 calc R U . . .
C45 C 0.1186(3) 0.4784(3) 0.7421(2) 0.0249(7) Uani 1 1 d . . . . .
H45 H 0.116454 0.515008 0.705400 0.030 Uiso 1 1 calc R U . . .
C46 C 0.1228(3) 0.3197(3) 0.9102(2) 0.0354(8) Uani 1 1 d . . . . .
C28 C 0.4226(3) 0.6772(3) 0.7442(2) 0.0271(7) Uani 1 1 d . . . . .
C7 C 0.4920(3) 1.1728(3) 0.8519(3) 0.0371(9) Uani 1 1 d . . . . .
F6 F 0.4631(8) 0.8498(4) 0.7885(7) 0.090(6) Uani 0.62(2) 1 d D . P B 1
C23 C 0.7215(4) 0.7980(3) 0.6942(3) 0.0394(9) Uani 1 1 d . . . . .
H23A H 0.778099 0.760086 0.697707 0.059 Uiso 1 1 calc R U . . .
H23B H 0.665517 0.758422 0.650249 0.059 Uiso 1 1 calc R U . . .
H23C H 0.690768 0.814934 0.745393 0.059 Uiso 1 1 calc R U . . .
C54 C -0.0528(3) 0.3333(3) 0.4521(2) 0.0319(7) Uani 1 1 d . . . . .
C39 C 0.1875(3) 0.0244(3) 0.5936(3) 0.0377(9) Uani 1 1 d D . . . .
C10 C 0.4774(4) 1.0838(4) 0.7750(3) 0.0436(10) Uani 1 1 d . . . . .
H10A H 0.519948 1.101048 0.735104 0.065 Uiso 1 1 calc R U . . .
H10B H 0.401760 1.064846 0.752656 0.065 Uiso 1 1 calc R U . . .
H10C H 0.501297 1.028414 0.787929 0.065 Uiso 1 1 calc R U . . .
C52 C 0.2350(3) 0.4420(3) 0.4533(2) 0.0331(8) Uani 1 1 d . . . . .
C9 C 0.4354(4) 1.1414(4) 0.9173(4) 0.0538(12) Uani 1 1 d . . . . .
H9A H 0.469558 1.091359 0.931059 0.081 Uiso 1 1 calc R U . . .
H9B H 0.359897 1.113973 0.896858 0.081 Uiso 1 1 calc R U . . .
H9C H 0.440553 1.198993 0.965657 0.081 Uiso 1 1 calc R U . . .
C38 C 0.5484(3) 0.1776(3) 0.5582(2) 0.0299(7) Uani 1 1 d . . . . .
C30 C 0.6296(3) 0.5824(3) 0.8482(2) 0.0322(8) Uani 1 1 d . . . . .
C1 C 0.8331(3) 1.1189(3) 0.9436(2) 0.0329(8) Uani 1 1 d . . . . .
C31 C 0.4000(3) 0.7733(3) 0.7375(3) 0.0367(9) Uani 1 1 d D . . . .
C17 C 1.0475(4) 1.0178(4) 0.8601(3) 0.0473(11) Uani 1 1 d . . . . .
H17A H 1.081852 1.050843 0.824589 0.071 Uiso 1 1 calc R U . . .
H17B H 1.101351 0.994071 0.888321 0.071 Uiso 1 1 calc R U . . .
H17C H 1.014289 1.064493 0.899716 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6766(3) 0.9478(3) 0.6666(3) 0.0381(9) Uani 1 1 d . . . . .
H22A H 0.646006 0.969033 0.717572 0.057 Uiso 1 1 calc R U . . .
H22B H 0.621099 0.903405 0.624265 0.057 Uiso 1 1 calc R U . . .
H22C H 0.704129 1.005659 0.651052 0.057 Uiso 1 1 calc R U . . .
F4 F 0.3034(5) 0.7831(5) 0.7461(8) 0.076(4) Uani 0.62(2) 1 d D . P B 1
C21 C 0.8238(4) 0.8700(4) 0.6008(3) 0.0468(11) Uani 1 1 d . . . . .
H21A H 0.853476 0.931658 0.591581 0.070 Uiso 1 1 calc R U . . .
H21B H 0.771618 0.829056 0.554627 0.070 Uiso 1 1 calc R U . . .
H21C H 0.881567 0.834279 0.607160 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6772(4) 1.3052(3) 0.9829(3) 0.0449(10) Uani 1 1 d . . . . .
C47 C -0.0229(18) 0.5669(13) 0.8145(15) 0.037(6) Uani 0.61(3) 1 d D U P C 1
C5 C 0.7932(4) 1.3518(4) 0.9828(3) 0.0546(12) Uani 1 1 d . . . . .
H5A H 0.837011 1.300279 0.970541 0.082 Uiso 1 1 calc R U . . .
H5B H 0.820304 1.399864 1.036175 0.082 Uiso 1 1 calc R U . . .
H5C H 0.796657 1.385250 0.941812 0.082 Uiso 1 1 calc R U . . .
B1 B 0.2730(3) 0.4019(3) 0.6657(2) 0.0231(7) Uani 1 1 d . . . . .
C55 C 0.3024(4) 0.4835(3) 0.4005(3) 0.0438(10) Uani 1 1 d D . . . .
C8 C 0.4442(4) 1.2542(4) 0.8307(4) 0.0527(12) Uani 1 1 d . . . . .
H8A H 0.447369 1.310308 0.879885 0.079 Uiso 1 1 calc R U . . .
H8B H 0.369486 1.228653 0.806887 0.079 Uiso 1 1 calc R U . . .
H8C H 0.484998 1.275822 0.791842 0.079 Uiso 1 1 calc R U . . .
C4 C 0.6093(5) 1.3876(4) 0.9938(4) 0.0645(15) Uani 1 1 d . . . . .
H4A H 0.607013 1.408497 0.945594 0.097 Uiso 1 1 calc R U . . .
H4B H 0.641457 1.444003 1.041188 0.097 Uiso 1 1 calc R U . . .
H4C H 0.536445 1.362225 1.001692 0.097 Uiso 1 1 calc R U . . .
C6 C 0.6682(5) 1.2606(5) 1.0518(3) 0.0600(14) Uani 1 1 d . . . . .
H6A H 0.592693 1.236927 1.054306 0.090 Uiso 1 1 calc R U . . .
H6B H 0.699171 1.311092 1.103134 0.090 Uiso 1 1 calc R U . . .
H6C H 0.706890 1.205370 1.041889 0.090 Uiso 1 1 calc R U . . .
F5 F 0.4175(12) 0.7800(7) 0.6659(5) 0.095(6) Uani 0.62(2) 1 d D . P B 1
F4A F 0.3184(13) 0.7691(7) 0.6865(13) 0.100(11) Uani 0.38(2) 1 d D . P B 2
F6A F 0.384(2) 0.8361(9) 0.8068(7) 0.102(11) Uani 0.38(2) 1 d D . P B 2
F5A F 0.4778(8) 0.8270(9) 0.7171(13) 0.076(8) Uani 0.38(2) 1 d D . P B 2
F22 F 0.2651(4) 0.5577(3) 0.3832(3) 0.0823(12) Uani 1 1 d D . . . .
F23 F 0.2941(4) 0.4215(3) 0.3251(2) 0.0788(11) Uani 1 1 d D . . . .
F24 F 0.3991(3) 0.5136(7) 0.4293(4) 0.208(5) Uani 1 1 d D . . . .
F18A F 0.0303(8) 0.6519(6) 0.8173(18) 0.134(7) Uani 0.61(3) 1 d D . P C 1
F16A F -0.0968(3) 0.5400(3) 0.7494(2) 0.0774(11) Uani 1 1 d D . . . .
F17A F -0.0799(16) 0.5691(19) 0.8675(10) 0.115(7) Uani 0.61(3) 1 d D . P C 1
F10A F 0.1742(15) -0.0396(10) 0.5199(5) 0.075(5) Uani 0.42(3) 1 d D . P A 2
F12A F 0.2228(16) -0.0268(12) 0.6365(13) 0.080(6) Uani 0.42(3) 1 d D . P A 2
F11A F 0.0927(12) 0.0372(11) 0.6113(18) 0.092(8) Uani 0.42(3) 1 d D . P A 2
C47A C -0.010(3) 0.575(2) 0.805(2) 0.034(6) Uani 0.39(3) 1 d D U P C 2
F17B F -0.031(3) 0.621(2) 0.8825(9) 0.107(10) Uani 0.39(3) 1 d . . P C 2
F18B F 0.0262(17) 0.6466(14) 0.7856(12) 0.096(7) Uani 0.39(3) 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3541(9) . ?
Re1 P1 2.3845(9) . ?
Re1 N1 2.150(3) . ?
Re1 C2 1.928(4) . ?
Re1 C1 1.864(4) . ?
P2 O4 1.679(3) . ?
P2 C16 1.850(4) . ?
P2 C20 1.853(4) . ?
P1 O3 1.682(3) . ?
P1 C7 1.867(4) . ?
P1 C3 1.857(5) . ?
O4 C15 1.346(4) . ?
O3 C11 1.344(4) . ?
F20 C54 1.337(5) . ?
F21 C54 1.338(5) . ?
F3 C30 1.331(5) . ?
N1 C11 1.356(4) . ?
N1 C15 1.357(4) . ?
F15 C46 1.336(5) . ?
F19 C54 1.332(5) . ?
F2 C30 1.336(5) . ?
F8 C38 1.327(5) . ?
F1 C30 1.335(5) . ?
O2 C2 1.139(5) . ?
F14 C46 1.336(5) . ?
O1 C1 1.144(5) . ?
F9 C38 1.351(5) . ?
F7 C38 1.295(5) . ?
F13 C46 1.321(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.399(5) . ?
C25 C26 1.388(5) . ?
F10 C39 1.306(8) . ?
C40 C41 1.405(5) . ?
C40 C45 1.400(5) . ?
C40 B1 1.642(5) . ?
C42 C41 1.395(5) . ?
C42 C43 1.390(5) . ?
C42 C46 1.489(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.403(5) . ?
C49 C50 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.391(5) . ?
C35 C36 1.383(5) . ?
C11 C12 1.385(5) . ?
C15 C14 1.386(5) . ?
C41 H41 0.9500 . ?
C48 C53 1.404(5) . ?
C48 B1 1.637(5) . ?
F12 C39 1.285(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.387(5) . ?
C27 C28 1.395(5) . ?
C24 C29 1.405(5) . ?
C24 B1 1.639(5) . ?
C26 C30 1.503(5) . ?
C34 C33 1.391(5) . ?
C34 C38 1.503(5) . ?
C16 C18 1.523(6) . ?
C16 C19 1.544(6) . ?
C16 C17 1.536(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.413(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(5) . ?
C50 C51 1.388(5) . ?
C50 C54 1.498(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(5) . ?
C32 C37 1.399(5) . ?
C32 B1 1.640(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.379(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.383(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.390(5) . ?
C20 C23 1.536(5) . ?
C20 C22 1.545(5) . ?
C20 C21 1.526(6) . ?
C36 C39 1.497(5) . ?
C44 C45 1.397(5) . ?
C44 C47 1.509(11) . ?
C44 C47A 1.506(15) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(5) . ?
F11 C39 1.307(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 H13 0.9500 . ?
C45 H45 0.9500 . ?
C28 C31 1.498(5) . ?
C7 C10 1.530(7) . ?
C7 C9 1.540(6) . ?
C7 C8 1.533(6) . ?
F6 C31 1.302(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C39 F10A 1.320(9) . ?
C39 F12A 1.307(10) . ?
C39 F11A 1.295(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C52 C55 1.497(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C31 F4 1.275(7) . ?
C31 F5 1.317(7) . ?
C31 F4A 1.304(8) . ?
C31 F6A 1.326(9) . ?
C31 F5A 1.303(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 C5 1.529(7) . ?
C3 C4 1.551(7) . ?
C3 C6 1.534(7) . ?
C47 F18A 1.30(3) . ?
C47 F16A 1.344(11) . ?
C47 F17A 1.21(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C55 F22 1.342(6) . ?
C55 F23 1.337(5) . ?
C55 F24 1.257(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
F16A C47A 1.345(15) . ?
C47A F17B 1.38(4) . ?
C47A F18B 1.22(6) . ?

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 155.34(3) . . ?
N1 Re1 P2 77.90(8) . . ?
N1 Re1 P1 78.15(8) . . ?
C2 Re1 P2 100.93(12) . . ?
C2 Re1 P1 101.78(12) . . ?
C2 Re1 N1 170.80(14) . . ?
C1 Re1 P2 95.57(13) . . ?
C1 Re1 P1 95.84(13) . . ?
C1 Re1 N1 104.11(14) . . ?
C1 Re1 C2 85.07(17) . . ?
O4 P2 Re1 101.60(9) . . ?
O4 P2 C16 101.97(16) . . ?
O4 P2 C20 100.42(16) . . ?
C16 P2 Re1 126.01(14) . . ?
C16 P2 C20 114.54(18) . . ?
C20 P2 Re1 107.85(13) . . ?
O3 P1 Re1 100.93(9) . . ?
O3 P1 C7 99.27(16) . . ?
O3 P1 C3 99.62(18) . . ?
C7 P1 Re1 117.50(14) . . ?
C3 P1 Re1 120.20(16) . . ?
C3 P1 C7 113.5(2) . . ?
C15 O4 P2 119.2(2) . . ?
C11 O3 P1 120.8(2) . . ?
C11 N1 Re1 121.0(2) . . ?
C11 N1 C15 118.3(3) . . ?
C15 N1 Re1 120.6(2) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C26 C25 C24 122.0(3) . . ?
C41 C40 B1 123.1(3) . . ?
C45 C40 C41 115.7(3) . . ?
C45 C40 B1 120.8(3) . . ?
C41 C42 C46 121.1(3) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 C46 118.4(3) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C50 C49 C48 122.2(3) . . ?
C34 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C36 C35 C34 118.2(3) . . ?
O3 C11 N1 118.3(3) . . ?
O3 C11 C12 119.0(3) . . ?
N1 C11 C12 122.7(3) . . ?
O4 C15 N1 118.1(3) . . ?
O4 C15 C14 119.7(3) . . ?
N1 C15 C14 122.2(3) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.3(3) . . ?
C42 C41 H41 118.8 . . ?
C49 C48 C53 115.4(3) . . ?
C49 C48 B1 123.3(3) . . ?
C53 C48 B1 121.1(3) . . ?
C26 C27 H27 121.3 . . ?
C26 C27 C28 117.5(3) . . ?
C28 C27 H27 121.3 . . ?
C25 C24 C29 115.7(3) . . ?
C25 C24 B1 124.6(3) . . ?
C29 C24 B1 119.4(3) . . ?
C25 C26 C30 120.0(3) . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 C30 118.6(3) . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 C38 117.7(3) . . ?
C33 C34 C38 121.0(3) . . ?
C18 C16 P2 113.5(3) . . ?
C18 C16 C19 110.5(3) . . ?
C18 C16 C17 109.2(4) . . ?
C19 C16 P2 106.4(3) . . ?
C17 C16 P2 107.9(3) . . ?
C17 C16 C19 109.3(4) . . ?
C34 C33 H33 119.3 . . ?
C34 C33 C32 121.5(3) . . ?
C32 C33 H33 119.3 . . ?
C42 C43 H43 120.8 . . ?
C44 C43 C42 118.5(3) . . ?
C44 C43 H43 120.8 . . ?
C49 C50 C54 118.3(3) . . ?
C51 C50 C49 121.1(3) . . ?
C51 C50 C54 120.6(3) . . ?
O2 C2 Re1 178.7(4) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 H12 121.2 . . ?
C33 C32 B1 123.2(3) . . ?
C37 C32 C33 115.6(3) . . ?
C37 C32 B1 120.7(3) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C29 H29 118.8 . . ?
C28 C29 C24 122.5(3) . . ?
C28 C29 H29 118.8 . . ?
C48 C53 H53 118.8 . . ?
C52 C53 C48 122.3(3) . . ?
C52 C53 H53 118.8 . . ?
C50 C51 H51 121.2 . . ?
C52 C51 C50 117.6(3) . . ?
C52 C51 H51 121.2 . . ?
C32 C37 H37 118.5 . . ?
C36 C37 C32 123.0(3) . . ?
C36 C37 H37 118.5 . . ?
C23 C20 P2 109.2(3) . . ?
C23 C20 C22 108.3(3) . . ?
C22 C20 P2 102.7(3) . . ?
C21 C20 P2 115.9(3) . . ?
C21 C20 C23 111.0(4) . . ?
C21 C20 C22 109.2(3) . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 C39 119.1(3) . . ?
C37 C36 C39 120.5(3) . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 C47 116.2(14) . . ?
C43 C44 C47A 126(2) . . ?
C45 C44 C47 123.2(14) . . ?
C45 C44 C47A 113(2) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 H14 121.1 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C40 C45 H45 118.8 . . ?
C44 C45 C40 122.3(3) . . ?
C44 C45 H45 118.8 . . ?
F15 C46 F14 105.5(4) . . ?
F15 C46 C42 113.9(3) . . ?
F14 C46 C42 112.0(4) . . ?
F13 C46 F15 105.9(4) . . ?
F13 C46 F14 106.6(4) . . ?
F13 C46 C42 112.3(4) . . ?
C27 C28 C31 119.6(3) . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 C31 119.4(3) . . ?
C10 C7 P1 105.0(3) . . ?
C10 C7 C9 109.0(4) . . ?
C10 C7 C8 107.8(4) . . ?
C9 C7 P1 108.7(3) . . ?
C8 C7 P1 114.6(3) . . ?
C8 C7 C9 111.4(4) . . ?
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 . . ?
F20 C54 F21 105.0(3) . . ?
F20 C54 C50 112.0(3) . . ?
F21 C54 C50 112.4(3) . . ?
F19 C54 F20 106.7(3) . . ?
F19 C54 F21 106.7(3) . . ?
F19 C54 C50 113.4(3) . . ?
F10 C39 C36 111.5(6) . . ?
F10 C39 F11 105.1(9) . . ?
F12 C39 F10 105.3(9) . . ?
F12 C39 C36 114.2(6) . . ?
F12 C39 F11 107.6(10) . . ?
F11 C39 C36 112.5(8) . . ?
F10A C39 C36 111.6(7) . . ?
F12A C39 C36 111.7(8) . . ?
F12A C39 F10A 101.6(10) . . ?
F11A C39 C36 116.9(8) . . ?
F11A C39 F10A 106.2(11) . . ?
F11A C39 F12A 107.7(10) . . ?
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 . . ?
C53 C52 C51 121.2(3) . . ?
C53 C52 C55 120.7(4) . . ?
C51 C52 C55 118.0(4) . . ?
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 . . ?
F8 C38 F9 102.2(3) . . ?
F8 C38 C34 112.4(3) . . ?
F9 C38 C34 111.9(3) . . ?
F7 C38 F8 109.8(4) . . ?
F7 C38 F9 105.0(4) . . ?
F7 C38 C34 114.6(3) . . ?
F3 C30 F2 106.3(4) . . ?
F3 C30 F1 106.3(3) . . ?
F3 C30 C26 112.8(3) . . ?
F2 C30 F1 106.0(4) . . ?
F2 C30 C26 112.5(3) . . ?
F1 C30 C26 112.4(3) . . ?
O1 C1 Re1 178.1(4) . . ?
F6 C31 C28 113.2(4) . . ?
F6 C31 F5 104.4(7) . . ?
F4 C31 C28 112.7(4) . . ?
F4 C31 F6 108.6(6) . . ?
F4 C31 F5 107.2(7) . . ?
F5 C31 C28 110.2(4) . . ?
F4A C31 C28 116.9(5) . . ?
F4A C31 F6A 104.6(10) . . ?
F6A C31 C28 114.0(5) . . ?
F5A C31 C28 115.4(5) . . ?
F5A C31 F4A 103.2(10) . . ?
F5A C31 F6A 100.7(9) . . ?
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 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 . . ?
C5 C3 P1 106.2(3) . . ?
C5 C3 C4 107.6(4) . . ?
C5 C3 C6 110.5(5) . . ?
C4 C3 P1 113.2(4) . . ?
C6 C3 P1 108.9(3) . . ?
C6 C3 C4 110.3(4) . . ?
F18A C47 C44 108.7(19) . . ?
F18A C47 F16A 106(2) . . ?
F16A C47 C44 110.0(9) . . ?
F17A C47 C44 116(2) . . ?
F17A C47 F18A 115.0(13) . . ?
F17A C47 F16A 100.6(17) . . ?
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 . . ?
C48 B1 C40 111.5(3) . . ?
C48 B1 C24 110.4(3) . . ?
C48 B1 C32 103.4(3) . . ?
C24 B1 C40 103.5(3) . . ?
C24 B1 C32 115.6(3) . . ?
C32 B1 C40 112.7(3) . . ?
F22 C55 C52 112.3(4) . . ?
F23 C55 C52 112.9(4) . . ?
F23 C55 F22 98.3(4) . . ?
F24 C55 C52 114.0(4) . . ?
F24 C55 F22 108.0(5) . . ?
F24 C55 F23 110.2(5) . . ?
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 . . ?
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 . . ?
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 . . ?
F16A C47A C44 110.1(13) . . ?
F16A C47A F17B 115(3) . . ?
F17B C47A C44 111(3) . . ?
F18B C47A C44 122(4) . . ?
F18B C47A F16A 98(3) . . ?
F18B C47A F17B 100.8(19) . . ?

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 -18.1(3) . . . . ?
Re1 P2 C16 C18 173.9(2) . . . . ?
Re1 P2 C16 C19 52.1(3) . . . . ?
Re1 P2 C16 C17 -65.1(4) . . . . ?
Re1 P2 C20 C23 -88.2(3) . . . . ?
Re1 P2 C20 C22 26.6(3) . . . . ?
Re1 P2 C20 C21 145.6(3) . . . . ?
Re1 P1 O3 C11 -10.2(3) . . . . ?
Re1 P1 C7 C10 -27.5(3) . . . . ?
Re1 P1 C7 C9 88.9(3) . . . . ?
Re1 P1 C7 C8 -145.6(3) . . . . ?
Re1 P1 C3 C5 57.6(4) . . . . ?
Re1 P1 C3 C4 175.5(3) . . . . ?
Re1 P1 C3 C6 -61.4(4) . . . . ?
Re1 N1 C11 O3 0.2(4) . . . . ?
Re1 N1 C11 C12 -177.7(3) . . . . ?
Re1 N1 C15 O4 -2.2(4) . . . . ?
Re1 N1 C15 C14 176.7(3) . . . . ?
P2 O4 C15 N1 15.0(4) . . . . ?
P2 O4 C15 C14 -163.9(3) . . . . ?
P1 O3 C11 N1 7.8(4) . . . . ?
P1 O3 C11 C12 -174.3(3) . . . . ?
O4 P2 C16 C18 -72.0(3) . . . . ?
O4 P2 C16 C19 166.2(3) . . . . ?
O4 P2 C16 C17 49.0(3) . . . . ?
O4 P2 C20 C23 165.9(3) . . . . ?
O4 P2 C20 C22 -79.3(3) . . . . ?
O4 P2 C20 C21 39.7(3) . . . . ?
O4 C15 C14 C13 179.3(3) . . . . ?
O3 P1 C7 C10 80.0(3) . . . . ?
O3 P1 C7 C9 -163.5(3) . . . . ?
O3 P1 C7 C8 -38.1(4) . . . . ?
O3 P1 C3 C5 -51.1(4) . . . . ?
O3 P1 C3 C4 66.8(4) . . . . ?
O3 P1 C3 C6 -170.1(4) . . . . ?
O3 C11 C12 C13 -176.2(3) . . . . ?
N1 C11 C12 C13 1.7(6) . . . . ?
N1 C15 C14 C13 0.4(6) . . . . ?
C25 C24 C29 C28 -0.5(5) . . . . ?
C25 C24 B1 C40 91.5(4) . . . . ?
C25 C24 B1 C48 -149.0(3) . . . . ?
C25 C24 B1 C32 -32.2(5) . . . . ?
C25 C26 C30 F3 29.3(5) . . . . ?
C25 C26 C30 F2 -91.0(4) . . . . ?
C25 C26 C30 F1 149.5(3) . . . . ?
C42 C43 C44 C45 1.6(5) . . . . ?
C42 C43 C44 C47 -179.1(7) . . . . ?
C42 C43 C44 C47A -175.0(12) . . . . ?
C49 C48 C53 C52 2.1(5) . . . . ?
C49 C48 B1 C40 -30.9(4) . . . . ?
C49 C48 B1 C24 -145.4(3) . . . . ?
C49 C48 B1 C32 90.4(4) . . . . ?
C49 C50 C51 C52 0.0(5) . . . . ?
C49 C50 C54 F20 -71.4(4) . . . . ?
C49 C50 C54 F21 46.6(4) . . . . ?
C49 C50 C54 F19 167.8(3) . . . . ?
C35 C34 C33 C32 0.5(5) . . . . ?
C35 C34 C38 F8 59.8(5) . . . . ?
C35 C34 C38 F9 -54.6(5) . . . . ?
C35 C34 C38 F7 -174.0(4) . . . . ?
C35 C36 C39 F10 -147.4(9) . . . . ?
C35 C36 C39 F12 -28.2(13) . . . . ?
C35 C36 C39 F11 94.7(14) . . . . ?
C35 C36 C39 F10A -53.6(11) . . . . ?
C35 C36 C39 F12A 59.3(13) . . . . ?
C35 C36 C39 F11A -176.0(16) . . . . ?
C11 N1 C15 O4 -178.4(3) . . . . ?
C11 N1 C15 C14 0.5(5) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C15 N1 C11 O3 176.4(3) . . . . ?
C15 N1 C11 C12 -1.6(5) . . . . ?
C15 C14 C13 C12 -0.2(6) . . . . ?
C41 C40 C45 C44 -0.9(5) . . . . ?
C41 C40 B1 C48 145.0(3) . . . . ?
C41 C40 B1 C24 -96.3(4) . . . . ?
C41 C40 B1 C32 29.3(5) . . . . ?
C41 C42 C43 C44 -0.9(5) . . . . ?
C41 C42 C46 F15 0.2(5) . . . . ?
C41 C42 C46 F14 -119.5(4) . . . . ?
C41 C42 C46 F13 120.6(4) . . . . ?
C48 C49 C50 C51 0.8(5) . . . . ?
C48 C49 C50 C54 -179.7(3) . . . . ?
C48 C53 C52 C51 -1.4(6) . . . . ?
C48 C53 C52 C55 176.9(3) . . . . ?
C27 C26 C30 F3 -151.8(3) . . . . ?
C27 C26 C30 F2 88.0(4) . . . . ?
C27 C26 C30 F1 -31.6(5) . . . . ?
C27 C28 C31 F6 -9.3(9) . . . . ?
C27 C28 C31 F4 -133.0(7) . . . . ?
C27 C28 C31 F5 107.2(8) . . . . ?
C27 C28 C31 F4A 174.6(14) . . . . ?
C27 C28 C31 F6A -63.0(14) . . . . ?
C27 C28 C31 F5A 52.9(11) . . . . ?
C24 C25 C26 C27 1.7(5) . . . . ?
C24 C25 C26 C30 -179.4(3) . . . . ?
C24 C29 C28 C27 0.7(5) . . . . ?
C24 C29 C28 C31 -178.7(3) . . . . ?
C26 C25 C24 C29 -0.7(5) . . . . ?
C26 C25 C24 B1 -173.6(3) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C26 C27 C28 C31 179.7(3) . . . . ?
C34 C35 C36 C37 -1.2(5) . . . . ?
C34 C35 C36 C39 -179.9(3) . . . . ?
C34 C33 C32 C37 -0.9(5) . . . . ?
C34 C33 C32 B1 -172.4(3) . . . . ?
C16 P2 O4 C15 -149.2(3) . . . . ?
C16 P2 C20 C23 57.5(3) . . . . ?
C16 P2 C20 C22 172.2(3) . . . . ?
C16 P2 C20 C21 -68.7(3) . . . . ?
C33 C34 C38 F8 -119.9(4) . . . . ?
C33 C34 C38 F9 125.8(4) . . . . ?
C33 C34 C38 F7 6.4(6) . . . . ?
C33 C32 C37 C36 0.4(5) . . . . ?
C33 C32 B1 C40 -150.7(3) . . . . ?
C33 C32 B1 C48 88.8(4) . . . . ?
C33 C32 B1 C24 -32.0(5) . . . . ?
C43 C42 C41 C40 -0.8(5) . . . . ?
C43 C42 C46 F15 -179.4(4) . . . . ?
C43 C42 C46 F14 60.9(5) . . . . ?
C43 C42 C46 F13 -59.0(5) . . . . ?
C43 C44 C45 C40 -0.7(5) . . . . ?
C43 C44 C47 F18A 128(2) . . . . ?
C43 C44 C47 F16A -117(2) . . . . ?
C43 C44 C47 F17A -3.2(18) . . . . ?
C43 C44 C47A F16A -102(3) . . . . ?
C43 C44 C47A F17B 26(4) . . . . ?
C43 C44 C47A F18B 144(2) . . . . ?
C50 C49 C48 C53 -1.8(5) . . . . ?
C50 C49 C48 B1 -177.5(3) . . . . ?
C50 C51 C52 C53 0.3(6) . . . . ?
C50 C51 C52 C55 -178.1(3) . . . . ?
C32 C37 C36 C35 0.7(6) . . . . ?
C32 C37 C36 C39 179.4(3) . . . . ?
C29 C24 B1 C40 -81.2(4) . . . . ?
C29 C24 B1 C48 38.2(4) . . . . ?
C29 C24 B1 C32 155.1(3) . . . . ?
C29 C28 C31 F6 170.1(8) . . . . ?
C29 C28 C31 F4 46.4(8) . . . . ?
C29 C28 C31 F5 -73.4(8) . . . . ?
C29 C28 C31 F4A -6.1(15) . . . . ?
C29 C28 C31 F6A 116.4(13) . . . . ?
C29 C28 C31 F5A -127.7(11) . . . . ?
C53 C48 B1 C40 153.6(3) . . . . ?
C53 C48 B1 C24 39.2(4) . . . . ?
C53 C48 B1 C32 -85.1(4) . . . . ?
C53 C52 C55 F22 -122.3(4) . . . . ?
C53 C52 C55 F23 127.7(4) . . . . ?
C53 C52 C55 F24 0.9(8) . . . . ?
C51 C50 C54 F20 108.1(4) . . . . ?
C51 C50 C54 F21 -133.9(4) . . . . ?
C51 C50 C54 F19 -12.7(5) . . . . ?
C51 C52 C55 F22 56.1(5) . . . . ?
C51 C52 C55 F23 -53.9(6) . . . . ?
C51 C52 C55 F24 179.4(6) . . . . ?
C37 C32 B1 C40 38.2(4) . . . . ?
C37 C32 B1 C48 -82.3(4) . . . . ?
C37 C32 B1 C24 156.9(3) . . . . ?
C37 C36 C39 F10 33.8(10) . . . . ?
C37 C36 C39 F12 153.1(13) . . . . ?
C37 C36 C39 F11 -84.0(15) . . . . ?
C37 C36 C39 F10A 127.6(10) . . . . ?
C37 C36 C39 F12A -119.5(13) . . . . ?
C37 C36 C39 F11A 5.2(16) . . . . ?
C20 P2 O4 C15 92.7(3) . . . . ?
C20 P2 C16 C18 35.4(4) . . . . ?
C20 P2 C16 C19 -86.3(3) . . . . ?
C20 P2 C16 C17 156.5(3) . . . . ?
C36 C35 C34 C33 0.6(5) . . . . ?
C36 C35 C34 C38 -179.0(3) . . . . ?
C45 C40 C41 C42 1.6(5) . . . . ?
C45 C40 B1 C48 -42.5(4) . . . . ?
C45 C40 B1 C24 76.2(4) . . . . ?
C45 C40 B1 C32 -158.3(3) . . . . ?
C45 C44 C47 F18A -52.3(19) . . . . ?
C45 C44 C47 F16A 63(3) . . . . ?
C45 C44 C47 F17A 176.1(15) . . . . ?
C45 C44 C47A F16A 81(4) . . . . ?
C45 C44 C47A F17B -151(3) . . . . ?
C45 C44 C47A F18B -33(2) . . . . ?
C46 C42 C41 C40 179.6(3) . . . . ?
C46 C42 C43 C44 178.7(3) . . . . ?
C28 C27 C26 C25 -1.5(5) . . . . ?
C28 C27 C26 C30 179.6(3) . . . . ?
C7 P1 O3 C11 -130.8(3) . . . . ?
C7 P1 C3 C5 -155.7(3) . . . . ?
C7 P1 C3 C4 -37.8(4) . . . . ?
C7 P1 C3 C6 85.3(4) . . . . ?
C54 C50 C51 C52 -179.5(3) . . . . ?
C38 C34 C33 C32 -179.9(3) . . . . ?
C3 P1 O3 C11 113.3(3) . . . . ?
C3 P1 C7 C10 -175.2(3) . . . . ?
C3 P1 C7 C9 -58.7(4) . . . . ?
C3 P1 C7 C8 66.7(4) . . . . ?
C47 C44 C45 C40 -180.0(8) . . . . ?
B1 C40 C41 C42 174.5(3) . . . . ?
B1 C40 C45 C44 -173.9(3) . . . . ?
B1 C48 C53 C52 177.9(3) . . . . ?
B1 C24 C29 C28 172.8(3) . . . . ?
B1 C32 C37 C36 172.1(3) . . . . ?
C47A C44 C45 C40 176.3(10) . . . . ?

_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 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.768
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_asw22124
_database_code_depnum_ccdc_archive 'CCDC 2271685'
loop_
_audit_author_name
_audit_author_address
'Joe C. Goodall'
;University of York
United Kingdom
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H39 Br N O4 P2 Re'
_chemical_formula_sum            'C23 H39 Br N O4 P2 Re'
_chemical_formula_weight         721.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H31 Re1 P2 N1 O4 Br1'
_chemical_oxdiff_usercomment     'JG082 - toluene/hex -30C'
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'
Br Br -0.6763 1.2805 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   24.3315(2)
_cell_length_b                   10.26090(10)
_cell_length_c                   11.21410(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2799.75(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25416
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      76.5850
_cell_measurement_theta_min      3.6060
_shelx_estimated_absorpt_T_max   0.657
_shelx_estimated_absorpt_T_min   0.178
_exptl_absorpt_coefficient_mu    11.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42571
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 7 0 0.0433
-6 -2 7 0.0867
0 -7 1 0.0611
6 -4 -5 0.0674
5 3 -6 0.0901
16 -1 0 0.0267
-16 0 0 0.0114
3 -6 2 0.0604
2 6 -2 0.0497

_exptl_crystal_recrystallization_method 'toluene/hexane -30C'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
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
-1.1736 6.6408 -0.1657 -0.1978 0.1867 0.9623
-5.5784 -1.6039 6.5804 -0.6323 0.6001 -0.4900
0.1210 -6.5503 1.3201 0.0748 -0.0701 -0.9947
5.5264 -3.9349 -5.2920 0.6776 -0.6424 -0.3579
4.8202 3.0769 -6.0616 0.5306 -0.5039 0.6815
15.6928 -0.7550 0.0729 -0.3325 -0.9397 -0.0803
-15.7786 0.2998 0.0693 0.3336 0.9427 0.0091
2.8495 -6.3097 1.9283 -0.0706 -0.1993 -0.9774
2.4461 6.3243 -1.9873 -0.0412 -0.1165 0.9923

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32476
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.931
_diffrn_reflns_theta_min         3.633
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -65.00   0.50    1.00    --  -48.70-140.00-140.00  102
  2  ω    -96.00 -56.00   0.50    1.00    --  -48.70 140.00 -80.00   80
  3  ω    -86.00 -26.00   0.50    1.00    --  -48.70 130.00 105.00  120
  4  ω   -118.00 -93.00   0.50    1.00    --  -48.70-130.00  33.00   50
  5  ω     49.00  86.00   0.50    1.00    --   48.70-140.00-140.00   74
  6  ω     37.00  69.00   0.50    1.00    --   48.70-130.00  33.00   64
  7  ω    111.00 136.00   0.50    3.00    --  107.75 130.00 105.00   50
  8  ω     52.00  77.00   0.50    3.00    --  107.75-130.00  33.00   50
  9  ω     83.00 108.00   0.50    3.00    --  107.75-140.00-140.00   50
 10  ω    107.00 137.00   0.50    3.00    --  107.75 140.00 -80.00   60
 11  ω   -118.00 -74.00   0.50    1.00    --  -48.70-125.00  60.00   88
 12  ω   -118.00 -79.00   0.50    1.00    --  -48.70-125.00 -90.00   78
 13  ω   -116.00 -73.00   0.50    1.00    --  -48.70-125.00-120.00   86
 14  ω   -120.00 -48.00   0.50    1.00    --  -48.70 -77.00-120.00  144
 15  ω   -114.00 -44.00   0.50    1.00    --  -48.70 -77.00 -60.00  140
 16  ω     64.00 115.00   0.50    1.00    --   48.70  57.00-120.00  102
 17  ω     35.00 121.00   0.50    3.00    --  107.75 -57.00   0.00  172
 18  ω     38.00 112.00   0.50    3.00    --  107.75-125.00-180.00  148
 19  ω     68.00 117.00   0.50    3.00    --  107.75 -37.00   0.00   98
 20  ω    150.00 175.00   0.50    3.00    --  107.75  37.00-180.00   50
 21  ω     95.00 146.00   0.50    3.00    --  107.75  37.00-180.00  102
 22  ω     33.00 120.00   0.50    3.00    --  107.75 -19.00-120.00  174
 23  ω    141.00 177.00   0.50    3.00    --  107.75 125.00  60.00   72
 24  ω     83.00 109.00   0.50    3.00    --  107.75-125.00  60.00   52
 25  ω     40.00 103.00   0.50    3.00    --  107.75 -99.00-120.00  126
 26  ω     97.00 178.00   0.50    3.00    --  107.75  19.00 120.00  162
 27  ω     41.00 106.00   0.50    3.00    --  107.75 -99.00 150.00  130
 28  ω    114.00 166.00   0.50    3.00    --  107.75  19.00   0.00  104
 29  ω     37.00  76.00   0.50    3.00    --  107.75 -99.00-150.00   78
 30  ω     37.00 106.00   0.50    3.00    --  107.75 -99.00 -30.00  138
 31  ω     44.00 105.00   0.50    3.00    --  107.75 -99.00  30.00  122
 32  ω    123.00 149.00   0.50    3.00    --  107.75  37.00 -90.00   52
 33  ω     35.00 109.00   0.50    3.00    --  107.75 -57.00-180.00  148
 34  ω    112.00 177.00   0.50    3.00    --  107.75  19.00  60.00  130
;
_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      -0.0223845000
_diffrn_orient_matrix_UB_12      -0.0368337000
_diffrn_orient_matrix_UB_13      -0.1240376000
_diffrn_orient_matrix_UB_21      -0.0591871000
_diffrn_orient_matrix_UB_22      0.0187948000
_diffrn_orient_matrix_UB_23      0.0456086000
_diffrn_orient_matrix_UB_31      0.0020027000
_diffrn_orient_matrix_UB_32      0.1443226000
_diffrn_orient_matrix_UB_33      -0.0375832000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                5609
_reflns_number_total             5693
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 2513 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5693
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+3.6465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0598
_refine_special_details          ?
_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:
 C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C19(H19A,H19B,H19C),
 C17(H17A,H17B,H17C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C),
 C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36628(2) 0.18856(2) 0.46731(3) 0.01389(7) Uani 1 1 d . . . . .
Br1 Br 0.29441(2) 0.25973(6) 0.29964(6) 0.02226(13) Uani 1 1 d . . . . .
P2 P 0.29793(6) 0.19865(13) 0.62264(14) 0.0172(3) Uani 1 1 d . . . . .
P1 P 0.43953(6) 0.27643(13) 0.34807(13) 0.0161(3) Uani 1 1 d . . . . .
O3 O 0.42723(16) 0.4374(4) 0.3607(4) 0.0201(8) Uani 1 1 d . . . . .
O1 O 0.44709(17) 0.0475(4) 0.6282(4) 0.0295(9) Uani 1 1 d . . . . .
N1 N 0.36339(17) 0.3953(5) 0.5097(4) 0.0150(9) Uani 1 1 d . . . . .
O4 O 0.29457(16) 0.3596(4) 0.6487(4) 0.0221(8) Uani 1 1 d . . . . .
O2 O 0.3515(2) -0.0865(4) 0.3663(5) 0.0362(11) Uani 1 1 d . . . . .
C12 C 0.3883(2) 0.6165(5) 0.4601(7) 0.0201(10) Uani 1 1 d . . . . .
H12 H 0.409354 0.674804 0.412774 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2226(3) 0.0404(6) 0.5116(6) 0.0277(13) Uani 1 1 d . . . . .
H18A H 0.244289 0.058712 0.439827 0.042 Uiso 1 1 calc R U . . .
H18B H 0.184708 0.020036 0.488827 0.042 Uiso 1 1 calc R U . . .
H18C H 0.238620 -0.034185 0.553796 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4423(3) 0.2541(5) 0.1793(6) 0.0224(12) Uani 1 1 d . . . . .
C16 C 0.2231(2) 0.1602(6) 0.5935(6) 0.0228(11) Uani 1 1 d . . . . .
C5 C 0.4192(3) 0.1165(6) 0.1559(6) 0.0278(13) Uani 1 1 d . . . . .
H5A H 0.440816 0.052195 0.200212 0.042 Uiso 1 1 calc R U . . .
H5B H 0.421156 0.097185 0.070400 0.042 Uiso 1 1 calc R U . . .
H5C H 0.380775 0.112729 0.182143 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5106(2) 0.2780(7) 0.4133(6) 0.0247(12) Uani 1 1 d . . . . .
C15 C 0.3269(2) 0.4442(5) 0.5898(5) 0.0189(10) Uani 1 1 d . . . . .
C4 C 0.4062(3) 0.3592(6) 0.1214(6) 0.0271(12) Uani 1 1 d . . . . .
H4A H 0.368484 0.351031 0.150903 0.041 Uiso 1 1 calc R U . . .
H4B H 0.406590 0.348140 0.034617 0.041 Uiso 1 1 calc R U . . .
H4C H 0.420607 0.445630 0.141777 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1870(2) 0.1311(6) 0.7027(6) 0.0286(13) Uani 1 1 d . . . . .
H19A H 0.200482 0.052365 0.742638 0.043 Uiso 1 1 calc R U . . .
H19B H 0.148942 0.117424 0.676941 0.043 Uiso 1 1 calc R U . . .
H19C H 0.188552 0.204808 0.758097 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1976(3) 0.2790(7) 0.5306(7) 0.0326(15) Uani 1 1 d . . . . .
H17A H 0.195496 0.352081 0.586669 0.049 Uiso 1 1 calc R U . . .
H17B H 0.160612 0.256929 0.502665 0.049 Uiso 1 1 calc R U . . .
H17C H 0.220541 0.303718 0.462354 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5065(3) 0.3272(7) 0.5429(7) 0.0287(15) Uani 1 1 d . . . . .
H8A H 0.495607 0.419189 0.542879 0.043 Uiso 1 1 calc R U . . .
H8B H 0.542211 0.317855 0.582168 0.043 Uiso 1 1 calc R U . . .
H8C H 0.478889 0.275882 0.585955 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3926(2) 0.4830(5) 0.4456(5) 0.0180(12) Uani 1 1 d . . . . .
C13 C 0.3521(3) 0.6624(6) 0.5462(6) 0.0228(11) Uani 1 1 d . . . . .
H13 H 0.349089 0.753468 0.560086 0.027 Uiso 1 1 calc R U . . .
C1 C 0.4166(2) 0.1082(5) 0.5699(5) 0.0212(11) Uani 1 1 d . . . . .
C20 C 0.3196(3) 0.1509(7) 0.7770(5) 0.0278(13) Uani 1 1 d . . . . .
C2 C 0.3572(3) 0.0155(6) 0.4041(6) 0.0243(12) Uani 1 1 d . . . . .
C6 C 0.4990(3) 0.2635(7) 0.1208(6) 0.0320(14) Uani 1 1 d . . . . .
H6A H 0.513918 0.351206 0.132843 0.048 Uiso 1 1 calc R U . . .
H6B H 0.495620 0.246065 0.035201 0.048 Uiso 1 1 calc R U . . .
H6C H 0.523689 0.199238 0.156940 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5332(3) 0.1377(6) 0.4109(7) 0.0296(13) Uani 1 1 d . . . . .
H9A H 0.508750 0.080491 0.456414 0.044 Uiso 1 1 calc R U . . .
H9B H 0.570004 0.136284 0.446607 0.044 Uiso 1 1 calc R U . . .
H9C H 0.535364 0.107275 0.328234 0.044 Uiso 1 1 calc R U . . .
C14 C 0.3202(2) 0.5765(5) 0.6120(5) 0.0219(11) Uani 1 1 d . . . . .
H14 H 0.294808 0.606922 0.670030 0.026 Uiso 1 1 calc R U . . .
C21 C 0.3301(3) 0.0032(7) 0.7772(7) 0.0370(16) Uani 1 1 d . . . . .
H21A H 0.295391 -0.042850 0.762953 0.056 Uiso 1 1 calc R U . . .
H21B H 0.345080 -0.022960 0.854663 0.056 Uiso 1 1 calc R U . . .
H21C H 0.356351 -0.018754 0.714119 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5509(3) 0.3726(7) 0.3516(7) 0.0365(15) Uani 1 1 d . . . . .
H10A H 0.565530 0.331812 0.279257 0.055 Uiso 1 1 calc R U . . .
H10B H 0.581181 0.393138 0.405999 0.055 Uiso 1 1 calc R U . . .
H10C H 0.531477 0.453030 0.330290 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3730(3) 0.2279(8) 0.8053(6) 0.0319(14) Uani 1 1 d . . . . .
H22A H 0.396637 0.229622 0.734509 0.048 Uiso 1 1 calc R U . . .
H22B H 0.392573 0.185473 0.871095 0.048 Uiso 1 1 calc R U . . .
H22C H 0.363556 0.317339 0.828165 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2797(3) 0.1853(9) 0.8777(6) 0.043(2) Uani 1 1 d . . . . .
H23A H 0.265711 0.273866 0.865702 0.065 Uiso 1 1 calc R U . . .
H23B H 0.298948 0.180500 0.954396 0.065 Uiso 1 1 calc R U . . .
H23C H 0.248995 0.123579 0.877546 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Br1 2.6697(7) . ?
Re1 P2 2.4105(15) . ?
Re1 P1 2.4036(14) . ?
Re1 N1 2.175(5) . ?
Re1 C1 1.873(6) . ?
Re1 C2 1.925(6) . ?
P2 O4 1.679(4) . ?
P2 C16 1.891(6) . ?
P2 C20 1.875(6) . ?
P1 O3 1.684(4) . ?
P1 C3 1.908(6) . ?
P1 C7 1.878(6) . ?
O3 C11 1.356(7) . ?
O1 C1 1.168(7) . ?
N1 C15 1.358(7) . ?
N1 C11 1.353(7) . ?
O4 C15 1.345(7) . ?
O2 C2 1.137(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(7) . ?
C12 C13 1.390(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.534(9) . ?
C3 C5 1.543(9) . ?
C3 C4 1.535(8) . ?
C3 C6 1.529(8) . ?
C16 C19 1.537(8) . ?
C16 C17 1.539(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 C8 1.541(10) . ?
C7 C9 1.541(9) . ?
C7 C10 1.544(9) . ?
C15 C14 1.390(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.386(9) . ?
C20 C21 1.536(10) . ?
C20 C22 1.554(10) . ?
C20 C23 1.531(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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 Br1 92.59(4) . . ?
P1 Re1 Br1 89.50(4) . . ?
P1 Re1 P2 153.82(5) . . ?
N1 Re1 Br1 82.30(12) . . ?
N1 Re1 P2 77.16(13) . . ?
N1 Re1 P1 77.28(13) . . ?
C1 Re1 Br1 169.12(18) . . ?
C1 Re1 P2 91.50(17) . . ?
C1 Re1 P1 91.27(17) . . ?
C1 Re1 N1 108.4(2) . . ?
C1 Re1 C2 83.9(3) . . ?
C2 Re1 Br1 85.31(19) . . ?
C2 Re1 P2 103.10(19) . . ?
C2 Re1 P1 103.08(19) . . ?
C2 Re1 N1 167.6(2) . . ?
O4 P2 Re1 101.63(15) . . ?
O4 P2 C16 100.9(2) . . ?
O4 P2 C20 96.3(3) . . ?
C16 P2 Re1 122.0(2) . . ?
C20 P2 Re1 117.5(2) . . ?
C20 P2 C16 112.1(3) . . ?
O3 P1 Re1 100.91(14) . . ?
O3 P1 C3 102.0(2) . . ?
O3 P1 C7 97.0(3) . . ?
C3 P1 Re1 122.2(2) . . ?
C7 P1 Re1 118.0(2) . . ?
C7 P1 C3 110.8(3) . . ?
C11 O3 P1 120.6(3) . . ?
C15 N1 Re1 121.7(4) . . ?
C11 N1 Re1 121.0(4) . . ?
C11 N1 C15 116.6(5) . . ?
C15 O4 P2 121.4(3) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.7(6) . . ?
C13 C12 H12 121.1 . . ?
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 . . ?
C5 C3 P1 105.4(4) . . ?
C4 C3 P1 108.3(4) . . ?
C4 C3 C5 111.2(5) . . ?
C6 C3 P1 116.7(5) . . ?
C6 C3 C5 108.3(5) . . ?
C6 C3 C4 106.9(5) . . ?
C18 C16 P2 106.1(4) . . ?
C18 C16 C19 108.5(5) . . ?
C18 C16 C17 111.0(6) . . ?
C19 C16 P2 116.9(4) . . ?
C19 C16 C17 106.8(5) . . ?
C17 C16 P2 107.6(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 . . ?
C8 C7 P1 108.0(5) . . ?
C8 C7 C10 105.0(6) . . ?
C9 C7 P1 108.3(4) . . ?
C9 C7 C8 110.2(5) . . ?
C9 C7 C10 110.7(5) . . ?
C10 C7 P1 114.5(5) . . ?
N1 C15 C14 123.8(5) . . ?
O4 C15 N1 117.9(5) . . ?
O4 C15 C14 118.3(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 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
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 . . ?
O3 C11 C12 118.1(5) . . ?
N1 C11 O3 118.0(5) . . ?
N1 C11 C12 123.8(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
O1 C1 Re1 173.7(5) . . ?
C21 C20 P2 107.8(5) . . ?
C21 C20 C22 111.3(5) . . ?
C22 C20 P2 106.9(4) . . ?
C23 C20 P2 116.2(5) . . ?
C23 C20 C21 109.3(6) . . ?
C23 C20 C22 105.2(6) . . ?
O2 C2 Re1 179.4(7) . . ?
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 . . ?
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 . . ?
C15 C14 H14 121.3 . . ?
C13 C14 C15 117.4(5) . . ?
C13 C14 H14 121.3 . . ?
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 . . ?
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 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?

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 -1.7(5) . . . . ?
Re1 P2 C16 C18 41.6(5) . . . . ?
Re1 P2 C16 C19 162.7(4) . . . . ?
Re1 P2 C16 C17 -77.2(5) . . . . ?
Re1 P2 C20 C21 -69.5(4) . . . . ?
Re1 P2 C20 C22 50.4(5) . . . . ?
Re1 P2 C20 C23 167.4(5) . . . . ?
Re1 P1 O3 C11 14.5(4) . . . . ?
Re1 P1 C7 C8 -44.9(4) . . . . ?
Re1 P1 C7 C9 74.6(5) . . . . ?
Re1 P1 C7 C10 -161.4(4) . . . . ?
Re1 N1 C15 O4 4.2(7) . . . . ?
Re1 N1 C15 C14 -174.1(4) . . . . ?
Re1 N1 C11 O3 -5.5(6) . . . . ?
Re1 N1 C11 C12 173.2(4) . . . . ?
P2 O4 C15 N1 -1.2(7) . . . . ?
P2 O4 C15 C14 177.2(4) . . . . ?
P1 O3 C11 N1 -7.8(7) . . . . ?
P1 O3 C11 C12 173.5(4) . . . . ?
O3 P1 C7 C8 61.5(4) . . . . ?
O3 P1 C7 C9 -179.1(5) . . . . ?
O3 P1 C7 C10 -55.0(5) . . . . ?
N1 C15 C14 C13 1.3(9) . . . . ?
O4 P2 C16 C18 152.8(4) . . . . ?
O4 P2 C16 C19 -86.0(5) . . . . ?
O4 P2 C16 C17 34.0(5) . . . . ?
O4 P2 C20 C21 -176.1(4) . . . . ?
O4 P2 C20 C22 -56.3(5) . . . . ?
O4 P2 C20 C23 60.8(6) . . . . ?
O4 C15 C14 C13 -176.9(5) . . . . ?
C12 C13 C14 C15 1.2(9) . . . . ?
C3 P1 O3 C11 141.1(4) . . . . ?
C3 P1 C7 C8 167.2(4) . . . . ?
C3 P1 C7 C9 -73.4(5) . . . . ?
C3 P1 C7 C10 50.7(6) . . . . ?
C16 P2 O4 C15 -127.9(5) . . . . ?
C16 P2 C20 C21 79.4(5) . . . . ?
C16 P2 C20 C22 -160.8(4) . . . . ?
C16 P2 C20 C23 -43.7(7) . . . . ?
C7 P1 O3 C11 -105.9(4) . . . . ?
C15 N1 C11 O3 -176.7(5) . . . . ?
C15 N1 C11 C12 2.0(8) . . . . ?
C11 N1 C15 O4 175.3(5) . . . . ?
C11 N1 C15 C14 -2.9(8) . . . . ?
C11 C12 C13 C14 -2.1(9) . . . . ?
C13 C12 C11 O3 179.1(5) . . . . ?
C13 C12 C11 N1 0.4(9) . . . . ?
C20 P2 O4 C15 118.1(5) . . . . ?
C20 P2 C16 C18 -105.7(5) . . . . ?
C20 P2 C16 C19 15.5(6) . . . . ?
C20 P2 C16 C17 135.5(5) . . . . ?

_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 2.500
_oxdiff_exptl_absorpt_empirical_full_min 0.684
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_asw23009
_database_code_depnum_ccdc_archive 'CCDC 2271688'
loop_
_audit_author_name
_audit_author_address
'Joe C. Goodall'
;University of York
United Kingdom
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H51 B1 F24 Re1 P2 O4 N1'
_chemical_oxdiff_usercomment     'JG098 SCSC'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9529(4)
_cell_length_b                   14.1717(3)
_cell_length_c                   16.8449(5)
_cell_angle_alpha                97.370(2)
_cell_angle_beta                 94.209(3)
_cell_angle_gamma                96.468(2)
_cell_volume                     3034.93(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17160
_cell_measurement_temperature    109.95(10)
_cell_measurement_theta_max      76.8070
_cell_measurement_theta_min      3.8350
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.608
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
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

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10499
_reflns_number_total             12265
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.540
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.086
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
