# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_JEB2042
_database_code_depnum_ccdc_archive 'CCDC 1910610'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            trans-[Re(PEt3)2(sal2en)][PF6]
_chemical_formula_moiety         'C28 H44 N2 O2 P2 Re, F6 P'
_chemical_formula_sum            'C28 H44 F6 N2 O2 P3 Re'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         833.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_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.
;

_cell_length_a                   10.4621(14)
_cell_length_b                   15.724(2)
_cell_length_c                   19.766(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.111(3)
_cell_angle_gamma                90
_cell_volume                     3219.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9360
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      28.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.988
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59938
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         28.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8033
_reflns_number_gt                6259
_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       'APEX3. Ver. 2017.3-0.  (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_structure_solution    'XT. Ver. 2014/4. (Sheldrick, 2015a)'
_computing_structure_refinement  'XL. Ver. 2014/7. (Sheldrick, 2015b)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_refine_special_details          
;
 Disordered PF6 modelled in two orientations.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+2.4874P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8033
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0507
_refine_ls_wR_factor_gt          0.0459
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_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
Re1 Re 0.38521(2) 0.20735(2) 0.57743(2) 0.00886(4) Uani 1 1 d . . . . .
P1 P 0.23692(8) 0.16629(5) 0.65861(4) 0.01159(18) Uani 1 1 d . . . . .
F1 F 0.7625(3) 0.41267(17) 0.65127(13) 0.0523(8) Uani 1 1 d . . . . .
O1 O 0.2733(2) 0.13298(14) 0.51121(11) 0.0134(5) Uani 1 1 d . . . . .
N1 N 0.2741(3) 0.30932(16) 0.54358(13) 0.0118(6) Uani 1 1 d . . . . .
C1 C 0.1879(3) 0.1566(2) 0.45836(16) 0.0114(7) Uani 1 1 d . . . . .
C15 C 0.6602(3) 0.0499(2) 0.70006(16) 0.0155(7) Uani 1 1 d . . . . .
H15 H 0.6467 -0.0008 0.6739 0.019 Uiso 1 1 calc R U . . .
C16 C 0.5943(3) 0.1245(2) 0.67638(15) 0.0117(7) Uani 1 1 d . . . . .
C17 C 0.2082(3) 0.0521(2) 0.66384(18) 0.0174(7) Uani 1 1 d . . . . .
H17A H 0.1337 0.0434 0.6889 0.021 Uiso 1 1 calc R U . . .
H17B H 0.1831 0.0303 0.6168 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3201(4) -0.0017(2) 0.69811(18) 0.0221(8) Uani 1 1 d . . . . .
H18A H 0.3933 0.0032 0.6724 0.033 Uiso 1 1 calc R U . . .
H18B H 0.2931 -0.0613 0.6990 0.033 Uiso 1 1 calc R U . . .
H18C H 0.3460 0.0184 0.7450 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2755(3) 0.1991(2) 0.74807(15) 0.0165(7) Uani 1 1 d . . . . .
H19A H 0.2149 0.1704 0.7748 0.020 Uiso 1 1 calc R U . . .
H19B H 0.3636 0.1789 0.7657 0.020 Uiso 1 1 calc R U . . .
C20 C 0.2693(3) 0.2941(2) 0.76044(16) 0.0190(7) Uani 1 1 d . . . . .
H20A H 0.3354 0.3229 0.7383 0.029 Uiso 1 1 calc R U . . .
H20B H 0.2847 0.3054 0.8097 0.029 Uiso 1 1 calc R U . . .
H20C H 0.1838 0.3155 0.7413 0.029 Uiso 1 1 calc R U . . .
C21 C 0.0754(3) 0.2065(2) 0.62986(16) 0.0182(7) Uani 1 1 d . . . . .
H21A H 0.0794 0.2694 0.6298 0.022 Uiso 1 1 calc R U . . .
H21B H 0.0500 0.1881 0.5819 0.022 Uiso 1 1 calc R U . . .
C22 C -0.0310(3) 0.1799(2) 0.67074(19) 0.0251(9) Uani 1 1 d . . . . .
H22A H -0.0587 0.1218 0.6582 0.038 Uiso 1 1 calc R U . . .
H22B H -0.1046 0.2187 0.6607 0.038 Uiso 1 1 calc R U . . .
H22C H 0.0018 0.1821 0.7197 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5422(4) 0.1322(2) 0.43995(17) 0.0186(8) Uani 1 1 d . . . . .
H23A H 0.4551 0.1082 0.4260 0.022 Uiso 1 1 calc R U . . .
H23B H 0.5784 0.1471 0.3978 0.022 Uiso 1 1 calc R U . . .
C24 C 0.6277(4) 0.0641(2) 0.47873(19) 0.0285(9) Uani 1 1 d . . . . .
H24A H 0.7181 0.0823 0.4838 0.043 Uiso 1 1 calc R U . . .
H24B H 0.6178 0.0105 0.4532 0.043 Uiso 1 1 calc R U . . .
H24C H 0.6018 0.0558 0.5240 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6908(3) 0.2570(2) 0.52607(17) 0.0181(8) Uani 1 1 d . . . . .
H25A H 0.6878 0.3112 0.5514 0.022 Uiso 1 1 calc R U . . .
H25B H 0.7231 0.2127 0.5597 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7878(4) 0.2668(3) 0.47573(19) 0.0274(9) Uani 1 1 d . . . . .
H26A H 0.7906 0.2142 0.4494 0.041 Uiso 1 1 calc R U . . .
H26B H 0.8736 0.2785 0.5009 0.041 Uiso 1 1 calc R U . . .
H26C H 0.7616 0.3141 0.4445 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4799(3) 0.3061(2) 0.42042(16) 0.0153(7) Uani 1 1 d . . . . .
H27A H 0.5335 0.2958 0.3837 0.018 Uiso 1 1 calc R U . . .
H27B H 0.3890 0.2949 0.4010 0.018 Uiso 1 1 calc R U . . .
C28 C 0.4921(4) 0.4000(2) 0.44060(18) 0.0220(8) Uani 1 1 d . . . . .
H28A H 0.4301 0.4134 0.4719 0.033 Uiso 1 1 calc R U . . .
H28B H 0.4742 0.4354 0.3996 0.033 Uiso 1 1 calc R U . . .
H28C H 0.5799 0.4113 0.4633 0.033 Uiso 1 1 calc R U . . .
P2 P 0.52713(8) 0.22933(5) 0.48905(4) 0.01115(18) Uani 1 1 d . . . . .
F2 F 0.8060(3) 0.55400(18) 0.64517(18) 0.0437(11) Uani 0.875(7) 1 d . . P A 1
O2 O 0.5134(2) 0.11961(14) 0.61893(10) 0.0125(5) Uani 1 1 d . . . . .
N2 N 0.4773(2) 0.29567(17) 0.64113(12) 0.0112(5) Uani 1 1 d . . . . .
C2 C 0.1369(3) 0.0922(2) 0.41291(16) 0.0157(7) Uani 1 1 d . . . . .
H2 H 0.1637 0.0350 0.4213 0.019 Uiso 1 1 calc R U . . .
P3 P 0.87639(10) 0.46710(6) 0.62647(5) 0.0217(2) Uani 1 1 d . . . . .
F3 F 0.9885(2) 0.52208(14) 0.60077(11) 0.0336(6) Uani 1 1 d . . . . .
C3 C 0.0488(3) 0.1110(2) 0.35658(17) 0.0201(8) Uani 1 1 d . . . . .
H3 H 0.0169 0.0669 0.3259 0.024 Uiso 1 1 calc R U . . .
F4 F 0.9393(4) 0.3830(2) 0.6063(3) 0.0509(11) Uani 0.875(7) 1 d . . P A 1
C4 C 0.0058(3) 0.1943(2) 0.34399(17) 0.0183(8) Uani 1 1 d . . . . .
H4 H -0.0563 0.2067 0.3054 0.022 Uiso 1 1 calc R U . . .
F5 F 0.7946(3) 0.4730(2) 0.55092(16) 0.0307(8) Uani 0.875(7) 1 d . . P A 1
C5 C 0.0537(3) 0.2580(2) 0.38761(17) 0.0163(7) Uani 1 1 d . . . . .
H5 H 0.0249 0.3147 0.3784 0.020 Uiso 1 1 calc R U . . .
F6 F 0.9509(4) 0.4655(3) 0.70095(15) 0.0599(15) Uani 0.875(7) 1 d . . P A 1
C6 C 0.1451(3) 0.2416(2) 0.44612(16) 0.0121(7) Uani 1 1 d . . . . .
C7 C 0.1853(3) 0.3124(2) 0.49045(16) 0.0131(7) Uani 1 1 d . . . . .
H7 H 0.1436 0.3654 0.4801 0.016 Uiso 1 1 calc R U . . .
C8 C 0.2991(3) 0.3853(2) 0.58791(16) 0.0150(7) Uani 1 1 d . . . . .
H8A H 0.2402 0.3853 0.6229 0.018 Uiso 1 1 calc R U . . .
H8B H 0.2829 0.4375 0.5601 0.018 Uiso 1 1 calc R U . . .
C9 C 0.4387(3) 0.3842(2) 0.62258(16) 0.0142(7) Uani 1 1 d . . . . .
H9A H 0.4958 0.4077 0.5913 0.017 Uiso 1 1 calc R U . . .
H9B H 0.4476 0.4200 0.6642 0.017 Uiso 1 1 calc R U . . .
C10 C 0.5659(3) 0.2823(2) 0.69387(15) 0.0122(7) Uani 1 1 d . . . . .
H10 H 0.5980 0.3303 0.7201 0.015 Uiso 1 1 calc R U . . .
C11 C 0.6180(3) 0.2002(2) 0.71491(15) 0.0112(6) Uani 1 1 d . . . . .
C12 C 0.7049(3) 0.1964(2) 0.77696(16) 0.0165(7) Uani 1 1 d . . . . .
H12 H 0.7220 0.2468 0.8032 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7645(3) 0.1226(2) 0.79992(17) 0.0192(8) Uani 1 1 d . . . . .
H13 H 0.8196 0.1214 0.8425 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7441(3) 0.0490(2) 0.76057(17) 0.0190(8) Uani 1 1 d . . . . .
H14 H 0.7881 -0.0020 0.7755 0.023 Uiso 1 1 calc R U . . .
F2' F 0.868(2) 0.5317(13) 0.6805(10) 0.031(6) Uiso 0.125(7) 1 d . . P A 2
F4' F 0.927(3) 0.3841(18) 0.5774(11) 0.025(6) Uiso 0.125(7) 1 d . . P A 2
F5' F 0.780(3) 0.4942(18) 0.5756(15) 0.047(8) Uiso 0.125(7) 1 d . . P A 2
F6' F 1.0125(19) 0.4211(12) 0.6813(9) 0.025(5) Uiso 0.125(7) 1 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 O1 2.005(2) . ?
Re1 O2 2.016(2) . ?
Re1 N2 2.025(3) . ?
Re1 N1 2.037(3) . ?
Re1 P1 2.4700(9) . ?
Re1 P2 2.4713(9) . ?
P1 C21 1.819(3) . ?
P1 C17 1.826(3) . ?
P1 C19 1.831(3) . ?
F1 P3 1.599(2) . ?
O1 C1 1.328(4) . ?
N1 C7 1.302(4) . ?
N1 C8 1.482(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.420(4) . ?
C15 C14 1.380(4) . ?
C15 C16 1.407(4) . ?
C15 H15 0.9500 . ?
C16 O2 1.319(4) . ?
C16 C11 1.416(4) . ?
C17 C18 1.524(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.517(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.523(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.530(5) . ?
C23 P2 1.828(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.526(5) . ?
C25 P2 1.818(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.530(5) . ?
C27 P2 1.831(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F2 P3 1.620(3) . ?
N2 C10 1.310(4) . ?
N2 C9 1.481(4) . ?
C2 C3 1.374(5) . ?
C2 H2 0.9500 . ?
P3 F5' 1.39(3) . ?
P3 F2' 1.485(19) . ?
P3 F4 1.554(4) . ?
P3 F6 1.566(3) . ?
P3 F3 1.597(2) . ?
P3 F5 1.616(3) . ?
P3 F4' 1.75(3) . ?
P3 F6' 1.814(19) . ?
C3 C4 1.395(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.442(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.523(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.440(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(4) . ?
C12 C13 1.365(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

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
O1 Re1 O2 99.22(9) . . ?
O1 Re1 N2 171.45(10) . . ?
O2 Re1 N2 89.16(10) . . ?
O1 Re1 N1 89.49(10) . . ?
O2 Re1 N1 171.19(10) . . ?
N2 Re1 N1 82.17(11) . . ?
O1 Re1 P1 84.78(7) . . ?
O2 Re1 P1 89.96(7) . . ?
N2 Re1 P1 93.60(7) . . ?
N1 Re1 P1 92.16(8) . . ?
O1 Re1 P2 88.51(7) . . ?
O2 Re1 P2 87.25(6) . . ?
N2 Re1 P2 93.60(7) . . ?
N1 Re1 P2 91.69(8) . . ?
P1 Re1 P2 172.23(3) . . ?
C21 P1 C17 101.93(17) . . ?
C21 P1 C19 105.80(16) . . ?
C17 P1 C19 103.76(16) . . ?
C21 P1 Re1 110.33(11) . . ?
C17 P1 Re1 114.65(12) . . ?
C19 P1 Re1 118.72(12) . . ?
C1 O1 Re1 128.1(2) . . ?
C7 N1 C8 119.6(3) . . ?
C7 N1 Re1 127.1(2) . . ?
C8 N1 Re1 113.27(19) . . ?
O1 C1 C2 117.0(3) . . ?
O1 C1 C6 123.9(3) . . ?
C2 C1 C6 119.1(3) . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
O2 C16 C15 117.6(3) . . ?
O2 C16 C11 123.7(3) . . ?
C15 C16 C11 118.8(3) . . ?
C18 C17 P1 116.7(2) . . ?
C18 C17 H17A 108.1 . . ?
P1 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
P1 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 115.1(2) . . ?
C20 C19 H19A 108.5 . . ?
P1 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
P1 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P1 117.1(2) . . ?
C22 C21 H21A 108.0 . . ?
P1 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
P1 C21 H21B 108.0 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P2 114.0(2) . . ?
C24 C23 H23A 108.7 . . ?
P2 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
P2 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P2 115.9(2) . . ?
C26 C25 H25A 108.3 . . ?
P2 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
P2 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P2 116.0(2) . . ?
C28 C27 H27A 108.3 . . ?
P2 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
P2 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 P2 C23 105.47(17) . . ?
C25 P2 C27 106.29(16) . . ?
C23 P2 C27 101.05(15) . . ?
C25 P2 Re1 112.02(11) . . ?
C23 P2 Re1 111.35(12) . . ?
C27 P2 Re1 119.33(11) . . ?
C16 O2 Re1 128.3(2) . . ?
C10 N2 C9 119.0(3) . . ?
C10 N2 Re1 127.3(2) . . ?
C9 N2 Re1 113.66(19) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
F5' P3 F2' 101.6(13) . . ?
F4 P3 F6 93.1(2) . . ?
F5' P3 F3 95.5(12) . . ?
F2' P3 F3 88.7(8) . . ?
F4 P3 F3 91.30(19) . . ?
F6 P3 F3 91.01(15) . . ?
F5' P3 F1 83.6(12) . . ?
F2' P3 F1 91.5(8) . . ?
F4 P3 F1 89.1(2) . . ?
F6 P3 F1 89.81(16) . . ?
F3 P3 F1 179.08(16) . . ?
F4 P3 F5 90.0(2) . . ?
F6 P3 F5 176.8(2) . . ?
F3 P3 F5 89.54(15) . . ?
F1 P3 F5 89.62(16) . . ?
F4 P3 F2 177.7(2) . . ?
F6 P3 F2 88.92(19) . . ?
F3 P3 F2 89.64(14) . . ?
F1 P3 F2 89.96(15) . . ?
F5 P3 F2 87.93(17) . . ?
F5' P3 F4' 94.2(13) . . ?
F2' P3 F4' 163.8(12) . . ?
F3 P3 F4' 86.3(9) . . ?
F1 P3 F4' 93.8(9) . . ?
F5' P3 F6' 170.1(12) . . ?
F2' P3 F6' 87.8(10) . . ?
F3 P3 F6' 81.7(6) . . ?
F1 P3 F6' 99.2(6) . . ?
F4' P3 F6' 76.2(9) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C7 117.4(3) . . ?
C1 C6 C7 124.4(3) . . ?
N1 C7 C6 125.2(3) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N1 C8 C9 109.6(3) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N2 C9 C8 109.4(3) . . ?
N2 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N2 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C11 124.8(3) . . ?
N2 C10 H10 117.6 . . ?
C11 C10 H10 117.6 . . ?
C16 C11 C12 118.1(3) . . ?
C16 C11 C10 124.6(3) . . ?
C12 C11 C10 117.2(3) . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?

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 O1 C1 C2 169.8(2) . . . . ?
Re1 O1 C1 C6 -11.1(4) . . . . ?
C14 C15 C16 O2 -178.4(3) . . . . ?
C14 C15 C16 C11 1.7(5) . . . . ?
C21 P1 C17 C18 -170.0(3) . . . . ?
C19 P1 C17 C18 -60.3(3) . . . . ?
Re1 P1 C17 C18 70.8(3) . . . . ?
C21 P1 C19 C20 -57.6(3) . . . . ?
C17 P1 C19 C20 -164.5(3) . . . . ?
Re1 P1 C19 C20 66.9(3) . . . . ?
C17 P1 C21 C22 52.3(3) . . . . ?
C19 P1 C21 C22 -55.9(3) . . . . ?
Re1 P1 C21 C22 174.5(2) . . . . ?
C26 C25 P2 C23 55.3(3) . . . . ?
C26 C25 P2 C27 -51.5(3) . . . . ?
C26 C25 P2 Re1 176.6(2) . . . . ?
C24 C23 P2 C25 47.7(3) . . . . ?
C24 C23 P2 C27 158.2(3) . . . . ?
C24 C23 P2 Re1 -74.1(3) . . . . ?
C28 C27 P2 C25 -54.7(3) . . . . ?
C28 C27 P2 C23 -164.6(3) . . . . ?
C28 C27 P2 Re1 73.1(3) . . . . ?
C15 C16 O2 Re1 170.3(2) . . . . ?
C11 C16 O2 Re1 -9.8(4) . . . . ?
O1 C1 C2 C3 -179.5(3) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C4 C5 C6 C7 -177.3(3) . . . . ?
O1 C1 C6 C5 179.9(3) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
O1 C1 C6 C7 -2.1(5) . . . . ?
C2 C1 C6 C7 177.0(3) . . . . ?
C8 N1 C7 C6 -175.3(3) . . . . ?
Re1 N1 C7 C6 2.4(5) . . . . ?
C5 C6 C7 N1 -175.3(3) . . . . ?
C1 C6 C7 N1 6.7(5) . . . . ?
C7 N1 C8 C9 -152.7(3) . . . . ?
Re1 N1 C8 C9 29.3(3) . . . . ?
C10 N2 C9 C8 -151.3(3) . . . . ?
Re1 N2 C9 C8 30.1(3) . . . . ?
N1 C8 C9 N2 -37.7(3) . . . . ?
C9 N2 C10 C11 -176.0(3) . . . . ?
Re1 N2 C10 C11 2.4(4) . . . . ?
O2 C16 C11 C12 178.3(3) . . . . ?
C15 C16 C11 C12 -1.8(4) . . . . ?
O2 C16 C11 C10 -5.4(5) . . . . ?
C15 C16 C11 C10 174.5(3) . . . . ?
N2 C10 C11 C16 9.2(5) . . . . ?
N2 C10 C11 C12 -174.4(3) . . . . ?
C16 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C12 C13 -176.9(3) . . . . ?
C11 C12 C13 C14 2.5(5) . . . . ?
C16 C15 C14 C13 0.4(5) . . . . ?
C12 C13 C14 C15 -2.5(5) . . . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.136

_diffrn_standards_decay_%        0.0

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Water'
####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 1912253'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2019-07-27 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_s1                  
;
PROBLEM: Check Calcd Resid. Dens.  0.96A   From Re1             5.59 eA-3
RESPONSE: Extra peaks caused by scattering from sattelite crystals
;
_vrf_PLAT973_s1                  
;
PROBLEM: Check Calcd Positive Resid. Density on       Re1       2.43 eA-3
RESPONSE: Extra peaks caused by scattering from sattelite crystals
;
_vrf_PLAT975_s1                  
;
PROBLEM: Check Calcd Resid. Dens.  0.65A   From O3              2.22 eA-3
RESPONSE: Extra peaks caused by scattering from sattelite crystals
;
_vrf_PLAT971_s1_2                
;
PROBLEM: Check Calcd Resid. Dens.  0.71A   From N1              3.45 eA-3
RESPONSE: Extra peaks caused by scattering from sattelite crystals
;
_vrf_PLAT972_s1                  
;
PROBLEM: Check Calcd Resid. Dens.  0.83A   From C7             -3.42 eA-3
RESPONSE: Extra peaks caused by scattering from sattelite crystals
;
_vrf_PLAT975_s1_2                
;
PROBLEM: Check Calcd Resid. Dens.  0.93A   From O3              1.78 eA-3
RESPONSE: Extra peaks caused by scattering from sattelite crystals
;
_vrf_PLAT976_s1                  
;
PROBLEM: Check Calcd Resid. Dens.  1.03A   From O3             -1.79 eA-3
RESPONSE: Extra peaks caused by scattering from sattelite crystals
;
# Added during the CSD deposition process: Saturday 27 July 2019 11:52 PM
# end Validation Reply Form

_audit_creation_date             2019-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H33 N2 O3 P Re, F6 P'
_chemical_formula_sum            'C36 H33 F6 N2 O3 P2 Re'
_chemical_formula_weight         903.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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                   11.6943(14)
_cell_length_b                   13.5357(15)
_cell_length_c                   13.6568(16)
_cell_angle_alpha                68.440(3)
_cell_angle_beta                 70.666(4)
_cell_angle_gamma                64.490(4)
_cell_volume                     1775.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30421
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.195
_diffrn_reflns_theta_min         3.046
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8716
_reflns_number_total             10292
_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       'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2017.3-0'
_computing_data_reduction        'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.400
_refine_diff_density_min         -3.029
_refine_diff_density_rms         0.334
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.193
_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)+(0.0311P)²+57.6019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C24(H24), C23(H23), C34(H34), C35(H35), C33(H33), C15(H15),
 C3(H3), C32(H32), C36(H36), C12(H12), C22(H22), C30(H30), C13(H13), C4(H4),
 C26(H26), C7(H7), C5(H5), C29(H29), C14(H14), C20(H20), C27(H27), C21(H21),
 C28(H28)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17C,H17A,H17B)
;
_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 0.52398(4) 0.70593(3) 0.54149(3) 0.01451(10) Uani 1 1 d . . . . .
P1 P 0.6249(2) 0.51329(19) 0.65610(17) 0.0123(4) Uani 1 1 d . . . . .
P2 P -0.0438(3) 0.7828(2) 0.8658(2) 0.0232(5) Uani 1 1 d . . . . .
O3 O 0.4696(6) 0.6397(5) 0.4960(5) 0.0158(13) Uani 1 1 d . U . . .
O1 O 0.7019(6) 0.6897(5) 0.4548(5) 0.0136(12) Uani 1 1 d . . . . .
O2 O 0.5760(6) 0.7641(5) 0.6284(5) 0.0157(12) Uani 1 1 d . . . . .
F6 F 0.0915(7) 0.6902(6) 0.8285(6) 0.0377(16) Uani 1 1 d . . . . .
F1 F -0.0076(7) 0.8793(6) 0.7620(6) 0.0382(17) Uani 1 1 d . . . . .
F2 F 0.0252(7) 0.8085(7) 0.9319(6) 0.0394(17) Uani 1 1 d . . . . .
N2 N 0.3397(7) 0.7761(6) 0.6327(6) 0.0160(14) Uani 1 1 d . . . . .
F4 F -0.1105(7) 0.7577(7) 0.7967(6) 0.0419(18) Uani 1 1 d . . . . .
F5 F -0.1790(7) 0.8762(7) 0.9018(6) 0.0447(19) Uani 1 1 d . . . . .
F3 F -0.0798(8) 0.6872(7) 0.9681(6) 0.049(2) Uani 1 1 d . . . . .
N1 N 0.4454(9) 0.8696(7) 0.4402(6) 0.0189(16) Uani 1 1 d . . . . .
C1 C 0.7331(8) 0.7538(7) 0.3558(7) 0.0142(16) Uani 1 1 d . . . . .
C11 C 0.4016(9) 0.7726(8) 0.7866(7) 0.0178(17) Uani 1 1 d . . . . .
C16 C 0.5275(9) 0.7672(7) 0.7336(6) 0.0129(15) Uani 1 1 d . . . . .
C31 C 0.5177(9) 0.4309(8) 0.7268(7) 0.0163(16) Uani 1 1 d . . . . .
C2 C 0.8589(9) 0.7104(8) 0.2974(7) 0.0193(18) Uani 1 1 d . . . . .
H2 H 0.915720 0.637973 0.328424 0.023 Uiso 1 1 calc R . . . .
C10 C 0.3069(9) 0.7972(8) 0.7249(8) 0.0196(18) Uani 1 1 d . . . . .
H10 H 0.217494 0.830171 0.753956 0.024 Uiso 1 1 calc R . . . .
C24 C 0.7609(9) 0.4428(7) 0.4652(7) 0.0168(17) Uani 1 1 d . . . . .
H24 H 0.690615 0.501148 0.434343 0.020 Uiso 1 1 calc R . . . .
C9 C 0.2489(9) 0.8404(8) 0.5578(8) 0.0203(18) Uani 1 1 d . . . . .
H9A H 0.161111 0.878039 0.596497 0.024 Uiso 1 1 calc R . . . .
H9B H 0.243678 0.789018 0.524610 0.024 Uiso 1 1 calc R . . . .
C23 C 0.8620(10) 0.3763(9) 0.4037(8) 0.0209(18) Uani 1 1 d . . . . .
H23 H 0.860264 0.387699 0.331164 0.025 Uiso 1 1 calc R . . . .
C34 C 0.3543(10) 0.3061(9) 0.8412(8) 0.024(2) Uani 1 1 d . . . . .
H34 H 0.298270 0.263906 0.878778 0.029 Uiso 1 1 calc R . . . .
C35 C 0.3058(10) 0.4227(9) 0.8254(8) 0.024(2) Uani 1 1 d . . . . .
H35 H 0.217303 0.459955 0.853565 0.028 Uiso 1 1 calc R . . . .
C6 C 0.6478(10) 0.8632(8) 0.3076(7) 0.0176(17) Uani 1 1 d . . . . .
C19 C 0.7610(9) 0.4251(8) 0.5723(7) 0.0187(18) Uani 1 1 d . . . . .
C33 C 0.4848(11) 0.2502(9) 0.8025(8) 0.024(2) Uani 1 1 d . . . . .
H33 H 0.517824 0.169998 0.815094 0.029 Uiso 1 1 calc R . . . .
C25 C 0.7008(9) 0.5057(8) 0.7562(7) 0.0166(17) Uani 1 1 d . . . . .
C15 C 0.6069(10) 0.7711(8) 0.7889(8) 0.0191(18) Uani 1 1 d . . . . .
H15 H 0.690952 0.773010 0.752432 0.023 Uiso 1 1 calc R . . . .
C3 C 0.9022(10) 0.7715(9) 0.1949(8) 0.023(2) Uani 1 1 d . . . . .
H3 H 0.986652 0.739133 0.155694 0.028 Uiso 1 1 calc R . . . .
C32 C 0.5671(10) 0.3125(8) 0.7449(8) 0.0217(19) Uani 1 1 d . . . . .
H32 H 0.655899 0.274660 0.718145 0.026 Uiso 1 1 calc R . . . .
C36 C 0.3872(10) 0.4857(9) 0.7677(8) 0.0232(19) Uani 1 1 d . . . . .
H36 H 0.353728 0.565703 0.756351 0.028 Uiso 1 1 calc R . . . .
C12 C 0.3554(11) 0.7773(8) 0.8965(8) 0.024(2) Uani 1 1 d . . . . .
H12 H 0.268853 0.782343 0.931887 0.029 Uiso 1 1 calc R . . . .
C22 C 0.9665(10) 0.2925(10) 0.4475(9) 0.027(2) Uani 1 1 d . . . . .
H22 H 1.037241 0.248409 0.404060 0.033 Uiso 1 1 calc R . . . .
C18 C 0.2856(11) 1.0240(9) 0.5171(9) 0.027(2) Uani 1 1 d . . . . .
H18A H 0.336936 0.992433 0.572639 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.193936 1.057736 0.548708 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.314558 1.082489 0.459174 0.041 Uiso 1 1 calc GR . . . .
C30 C 0.6499(10) 0.4724(8) 0.8670(7) 0.0200(18) Uani 1 1 d . . . . .
H30 H 0.573668 0.453947 0.891206 0.024 Uiso 1 1 calc R . . . .
C13 C 0.4377(12) 0.7744(9) 0.9496(8) 0.030(2) Uani 1 1 d . . . . .
H13 H 0.409431 0.773912 1.023414 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8218(11) 0.8804(9) 0.1492(8) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.853017 0.923804 0.081092 0.031 Uiso 1 1 calc R . . . .
C26 C 0.8097(9) 0.5355(8) 0.7231(8) 0.0185(17) Uani 1 1 d . . . . .
H26 H 0.842516 0.560795 0.648345 0.022 Uiso 1 1 calc R . . . .
C7 C 0.5150(9) 0.9125(7) 0.3519(7) 0.0158(16) Uani 1 1 d . . . . .
H7 H 0.471073 0.986461 0.312193 0.019 Uiso 1 1 calc R . . . .
C5 C 0.6967(11) 0.9239(9) 0.2043(8) 0.024(2) Uani 1 1 d . . . . .
H5 H 0.641697 0.996755 0.171951 0.029 Uiso 1 1 calc R . . . .
C29 C 0.7125(10) 0.4667(8) 0.9408(8) 0.0223(19) Uani 1 1 d . . . . .
H29 H 0.679193 0.443100 1.015615 0.027 Uiso 1 1 calc R . . . .
C14 C 0.5640(12) 0.7721(9) 0.8961(9) 0.029(2) Uani 1 1 d . . . . .
H14 H 0.620033 0.771275 0.933558 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3033(10) 0.9291(9) 0.4714(7) 0.0211(19) Uani 1 1 d . . . . .
C20 C 0.8647(10) 0.3390(9) 0.6166(8) 0.024(2) Uani 1 1 d . . . . .
H20 H 0.864491 0.325402 0.690028 0.029 Uiso 1 1 calc R . . . .
C27 C 0.8713(9) 0.5290(9) 0.7966(8) 0.0212(19) Uani 1 1 d . . . . .
H27 H 0.947311 0.547859 0.772490 0.025 Uiso 1 1 calc R . . . .
C17 C 0.2359(11) 0.9780(9) 0.3763(8) 0.028(2) Uani 1 1 d . . . . .
H17C H 0.259491 1.043142 0.326579 0.042 Uiso 1 1 calc GR . . . .
H17A H 0.141918 1.002390 0.402724 0.042 Uiso 1 1 calc GR . . . .
H17B H 0.263287 0.919632 0.338764 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.9682(11) 0.2727(11) 0.5546(10) 0.035(3) Uani 1 1 d . . . . .
H21 H 1.039204 0.214825 0.584845 0.042 Uiso 1 1 calc R . . . .
C28 C 0.8221(11) 0.4947(9) 0.9068(9) 0.025(2) Uani 1 1 d . . . . .
H28 H 0.863889 0.490793 0.957777 0.030 Uiso 1 1 calc R . . . .


_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 P1 2.493(2) . ?
Re1 O3 1.660(7) . ?
Re1 O1 1.987(6) . ?
Re1 O2 1.994(6) . ?
Re1 N2 2.104(8) . ?
Re1 N1 2.122(8) . ?
P1 C31 1.833(9) . ?
P1 C19 1.852(10) . ?
P1 C25 1.813(9) . ?
P2 F6 1.601(7) . ?
P2 F1 1.617(7) . ?
P2 F2 1.595(7) . ?
P2 F4 1.601(7) . ?
P2 F5 1.600(8) . ?
P2 F3 1.598(8) . ?
O1 C1 1.341(10) . ?
O2 C16 1.368(10) . ?
N2 C10 1.290(12) . ?
N2 C9 1.483(11) . ?
N1 C7 1.302(12) . ?
N1 C8 1.490(13) . ?
C1 C2 1.403(12) . ?
C1 C6 1.438(12) . ?
C11 C16 1.392(13) . ?
C11 C10 1.463(13) . ?
C11 C12 1.433(13) . ?
C16 C15 1.404(12) . ?
C31 C32 1.403(13) . ?
C31 C36 1.399(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(13) . ?
C10 H10 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.376(13) . ?
C24 C19 1.393(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.536(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(15) . ?
C34 C33 1.395(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(14) . ?
C6 C7 1.416(13) . ?
C6 C5 1.418(13) . ?
C19 C20 1.395(13) . ?
C33 H33 0.9500 . ?
C33 C32 1.402(15) . ?
C25 C30 1.407(13) . ?
C25 C26 1.384(13) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(15) . ?
C32 H32 0.9500 . ?
C36 H36 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.364(16) . ?
C22 H22 0.9500 . ?
C22 C21 1.393(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C8 1.535(15) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.407(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(13) . ?
C7 H7 0.9500 . ?
C5 H5 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.377(15) . ?
C14 H14 0.9500 . ?
C8 C17 1.531(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(14) . ?
C17 H17C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C21 H21 0.9500 . ?
C28 H28 0.9500 . ?

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 Re1 P1 84.7(2) . . ?
O3 Re1 O1 105.3(3) . . ?
O3 Re1 O2 167.1(3) . . ?
O3 Re1 N2 92.1(3) . . ?
O3 Re1 N1 95.9(3) . . ?
O1 Re1 P1 85.93(18) . . ?
O1 Re1 O2 83.1(3) . . ?
O1 Re1 N2 159.8(3) . . ?
O1 Re1 N1 91.8(3) . . ?
O2 Re1 P1 86.14(18) . . ?
O2 Re1 N2 81.6(3) . . ?
O2 Re1 N1 93.5(3) . . ?
N2 Re1 P1 106.0(2) . . ?
N2 Re1 N1 76.1(3) . . ?
N1 Re1 P1 177.8(2) . . ?
C31 P1 Re1 115.2(3) . . ?
C31 P1 C19 104.7(4) . . ?
C19 P1 Re1 110.2(3) . . ?
C25 P1 Re1 116.7(3) . . ?
C25 P1 C31 106.2(4) . . ?
C25 P1 C19 102.6(4) . . ?
F6 P2 F1 89.8(4) . . ?
F6 P2 F4 90.1(4) . . ?
F2 P2 F6 89.1(4) . . ?
F2 P2 F1 89.2(4) . . ?
F2 P2 F4 178.5(4) . . ?
F2 P2 F5 91.0(4) . . ?
F2 P2 F3 91.0(5) . . ?
F4 P2 F1 89.6(4) . . ?
F5 P2 F6 179.4(5) . . ?
F5 P2 F1 89.7(4) . . ?
F5 P2 F4 89.7(4) . . ?
F3 P2 F6 90.2(4) . . ?
F3 P2 F1 179.8(5) . . ?
F3 P2 F4 90.2(5) . . ?
F3 P2 F5 90.4(5) . . ?
C1 O1 Re1 126.1(5) . . ?
C16 O2 Re1 128.9(6) . . ?
C10 N2 Re1 130.4(6) . . ?
C10 N2 C9 118.9(8) . . ?
C9 N2 Re1 107.4(6) . . ?
C7 N1 Re1 122.1(7) . . ?
C7 N1 C8 121.7(8) . . ?
C8 N1 Re1 116.0(6) . . ?
O1 C1 C2 116.7(8) . . ?
O1 C1 C6 124.5(8) . . ?
C2 C1 C6 118.8(8) . . ?
C16 C11 C10 119.8(8) . . ?
C16 C11 C12 120.9(9) . . ?
C12 C11 C10 118.1(9) . . ?
O2 C16 C11 123.3(8) . . ?
O2 C16 C15 118.1(8) . . ?
C11 C16 C15 118.5(8) . . ?
C32 C31 P1 120.4(7) . . ?
C36 C31 P1 119.8(7) . . ?
C36 C31 C32 119.7(9) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(9) . . ?
C3 C2 H2 119.3 . . ?
N2 C10 C11 122.7(9) . . ?
N2 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C19 120.5(9) . . ?
C19 C24 H24 119.8 . . ?
N2 C9 H9A 110.5 . . ?
N2 C9 H9B 110.5 . . ?
N2 C9 C8 106.2(8) . . ?
H9A C9 H9B 108.7 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.1(9) . . ?
C22 C23 H23 120.0 . . ?
C35 C34 H34 119.8 . . ?
C35 C34 C33 120.5(9) . . ?
C33 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(10) . . ?
C36 C35 H35 120.0 . . ?
C7 C6 C1 125.0(8) . . ?
C7 C6 C5 116.7(8) . . ?
C5 C6 C1 118.1(9) . . ?
C24 C19 P1 120.9(7) . . ?
C24 C19 C20 119.2(9) . . ?
C20 C19 P1 119.9(7) . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 119.9(10) . . ?
C32 C33 H33 120.0 . . ?
C30 C25 P1 121.5(7) . . ?
C26 C25 P1 119.4(7) . . ?
C26 C25 C30 119.1(8) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.6(10) . . ?
C14 C15 H15 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(9) . . ?
C4 C3 H3 119.9 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(9) . . ?
C33 C32 H32 120.1 . . ?
C31 C36 C35 120.1(10) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(10) . . ?
C13 C12 H12 120.6 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.5(10) . . ?
C21 C22 H22 119.8 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
C25 C30 H30 120.3 . . ?
C29 C30 C25 119.3(9) . . ?
C29 C30 H30 120.3 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(9) . . ?
C14 C13 H13 119.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(9) . . ?
C5 C4 H4 120.3 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(9) . . ?
C27 C26 H26 119.5 . . ?
N1 C7 C6 128.4(8) . . ?
N1 C7 H7 115.8 . . ?
C6 C7 H7 115.8 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.0(9) . . ?
C4 C5 H5 119.0 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.0(9) . . ?
C28 C29 H29 119.5 . . ?
C15 C14 C13 120.2(10) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N1 C8 C9 106.6(8) . . ?
N1 C8 C18 107.0(8) . . ?
N1 C8 C17 112.2(8) . . ?
C18 C8 C9 111.1(8) . . ?
C17 C8 C9 109.2(8) . . ?
C17 C8 C18 110.6(9) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(10) . . ?
C21 C20 H20 119.6 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(9) . . ?
C28 C27 H27 120.0 . . ?
C8 C17 H17C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
H17C C17 H17A 109.5 . . ?
H17C C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C22 C21 H21 120.5 . . ?
C20 C21 C22 119.0(10) . . ?
C20 C21 H21 120.5 . . ?
C29 C28 C27 119.5(9) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?

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 P1 C31 C32 146.1(6) . . . . ?
Re1 P1 C31 C36 -37.0(8) . . . . ?
Re1 P1 C19 C24 -29.4(9) . . . . ?
Re1 P1 C19 C20 151.3(8) . . . . ?
Re1 P1 C25 C30 112.7(8) . . . . ?
Re1 P1 C25 C26 -66.0(8) . . . . ?
Re1 O1 C1 C2 -163.1(6) . . . . ?
Re1 O1 C1 C6 18.2(12) . . . . ?
Re1 O2 C16 C11 -27.0(12) . . . . ?
Re1 O2 C16 C15 156.4(6) . . . . ?
Re1 N2 C10 C11 -0.5(14) . . . . ?
Re1 N2 C9 C8 -57.7(8) . . . . ?
Re1 N1 C7 C6 0.2(13) . . . . ?
Re1 N1 C8 C9 -12.2(9) . . . . ?
Re1 N1 C8 C18 106.8(7) . . . . ?
Re1 N1 C8 C17 -131.7(7) . . . . ?
P1 C31 C32 C33 177.7(7) . . . . ?
P1 C31 C36 C35 -177.6(7) . . . . ?
P1 C19 C20 C21 -179.3(9) . . . . ?
P1 C25 C30 C29 179.3(8) . . . . ?
P1 C25 C26 C27 -178.9(8) . . . . ?
O1 C1 C2 C3 -178.4(9) . . . . ?
O1 C1 C6 C7 -8.1(15) . . . . ?
O1 C1 C6 C5 176.6(9) . . . . ?
O2 C16 C15 C14 -178.7(8) . . . . ?
N2 C9 C8 N1 44.1(10) . . . . ?
N2 C9 C8 C18 -72.1(10) . . . . ?
N2 C9 C8 C17 165.6(8) . . . . ?
C1 C2 C3 C4 2.5(16) . . . . ?
C1 C6 C7 N1 -1.7(16) . . . . ?
C1 C6 C5 C4 0.8(15) . . . . ?
C11 C16 C15 C14 4.5(13) . . . . ?
C11 C12 C13 C14 2.9(16) . . . . ?
C16 C11 C10 N2 24.9(14) . . . . ?
C16 C11 C12 C13 -1.1(15) . . . . ?
C16 C15 C14 C13 -2.8(15) . . . . ?
C31 P1 C19 C24 95.0(8) . . . . ?
C31 P1 C19 C20 -84.3(9) . . . . ?
C31 P1 C25 C30 -17.2(9) . . . . ?
C31 P1 C25 C26 164.1(8) . . . . ?
C2 C1 C6 C7 173.3(9) . . . . ?
C2 C1 C6 C5 -2.0(13) . . . . ?
C2 C3 C4 C5 -3.7(16) . . . . ?
C10 N2 C9 C8 103.6(10) . . . . ?
C10 C11 C16 O2 -11.8(13) . . . . ?
C10 C11 C16 C15 164.8(8) . . . . ?
C10 C11 C12 C13 -168.6(9) . . . . ?
C24 C23 C22 C21 1.9(17) . . . . ?
C24 C19 C20 C21 1.3(16) . . . . ?
C9 N2 C10 C11 -156.9(9) . . . . ?
C23 C24 C19 P1 -179.5(7) . . . . ?
C23 C24 C19 C20 -0.2(14) . . . . ?
C23 C22 C21 C20 -0.8(19) . . . . ?
C34 C35 C36 C31 -0.5(15) . . . . ?
C34 C33 C32 C31 0.2(14) . . . . ?
C35 C34 C33 C32 -1.5(15) . . . . ?
C6 C1 C2 C3 0.4(14) . . . . ?
C19 P1 C31 C32 25.0(8) . . . . ?
C19 P1 C31 C36 -158.1(7) . . . . ?
C19 P1 C25 C30 -126.8(8) . . . . ?
C19 P1 C25 C26 54.5(8) . . . . ?
C19 C24 C23 C22 -1.5(14) . . . . ?
C19 C20 C21 C22 -0.9(19) . . . . ?
C33 C34 C35 C36 1.6(15) . . . . ?
C25 P1 C31 C32 -83.1(8) . . . . ?
C25 P1 C31 C36 93.8(8) . . . . ?
C25 P1 C19 C24 -154.3(8) . . . . ?
C25 P1 C19 C20 26.4(9) . . . . ?
C25 C30 C29 C28 0.9(15) . . . . ?
C25 C26 C27 C28 -1.6(15) . . . . ?
C3 C4 C5 C6 2.0(17) . . . . ?
C32 C31 C36 C35 -0.7(14) . . . . ?
C36 C31 C32 C33 0.8(14) . . . . ?
C12 C11 C16 O2 -179.1(8) . . . . ?
C12 C11 C16 C15 -2.6(13) . . . . ?
C12 C11 C10 N2 -167.4(9) . . . . ?
C12 C13 C14 C15 -1.0(16) . . . . ?
C30 C25 C26 C27 2.3(14) . . . . ?
C30 C29 C28 C27 -0.2(16) . . . . ?
C26 C25 C30 C29 -2.0(14) . . . . ?
C26 C27 C28 C29 0.6(16) . . . . ?
C7 N1 C8 C9 163.3(8) . . . . ?
C7 N1 C8 C18 -77.7(10) . . . . ?
C7 N1 C8 C17 43.8(12) . . . . ?
C7 C6 C5 C4 -174.9(10) . . . . ?
C5 C6 C7 N1 173.6(9) . . . . ?
C8 N1 C7 C6 -175.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_JEB285
_database_code_depnum_ccdc_archive 'CCDC 1910615'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'cis-[ReO(PEtPh2) (sal2ibn)][PF6]'
_chemical_formula_moiety         'C28 H33 N2 O3 P1 Re, P F6'
_chemical_formula_sum            'C28 H33 F6 N2 O3 P2 Re'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         807.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

_cell_length_a                   10.7455(9)
_cell_length_b                   12.2922(11)
_cell_length_c                   13.3527(12)
_cell_angle_alpha                65.5840(10)
_cell_angle_beta                 70.2510(10)
_cell_angle_gamma                83.0920(10)
_cell_volume                     1511.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.197
_shelx_estimated_absorpt_T_min   0.572
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48825
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.413
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7552
_reflns_number_gt                6987
_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       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.0174P)²+1.0634P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7552
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0401
_refine_ls_wR_factor_gt          0.0391
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Re1 Re 0.54977(2) 0.39958(2) 0.82798(2) 0.01127(3) Uani 1 1 d . . . . .
P1 P 0.73309(5) 0.26866(5) 0.78005(5) 0.01228(10) Uani 1 1 d . . . . .
P2 P 0.07230(6) 0.86493(5) 0.81290(5) 0.01852(12) Uani 1 1 d . . . . .
F1 F 0.17026(19) 0.8955(2) 0.86369(18) 0.0726(7) Uani 1 1 d . . . . .
F2 F 0.0932(2) 0.99306(17) 0.71419(18) 0.0769(8) Uani 1 1 d . . . . .
F3 F -0.02602(18) 0.8289(2) 0.76610(19) 0.0721(7) Uani 1 1 d . . . . .
F4 F 0.0506(2) 0.73451(16) 0.91485(18) 0.0648(6) Uani 1 1 d . . . . .
F5 F 0.19443(15) 0.81929(16) 0.73213(15) 0.0401(4) Uani 1 1 d . . . . .
F6 F -0.05058(15) 0.90671(14) 0.89616(14) 0.0349(4) Uani 1 1 d . . . . .
O1 O 0.52015(15) 0.41521(13) 0.68420(13) 0.0153(3) Uani 1 1 d . . . . .
O2 O 0.67185(15) 0.54089(13) 0.72636(13) 0.0167(3) Uani 1 1 d . . . . .
O3 O 0.58262(15) 0.35076(13) 0.95513(13) 0.0164(3) Uani 1 1 d . . . . .
N1 N 0.38505(17) 0.28503(15) 0.90185(16) 0.0142(4) Uani 1 1 d . . . . .
N2 N 0.39347(17) 0.50950(16) 0.87217(15) 0.0131(3) Uani 1 1 d . . . . .
C1 C 0.4863(2) 0.3313(2) 0.6572(2) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.5323(3) 0.3430(2) 0.5418(2) 0.0239(5) Uani 1 1 d . . . . .
H2 H 0.5880 0.4089 0.4833 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4956(3) 0.2574(3) 0.5136(2) 0.0324(6) Uani 1 1 d . . . . .
H3 H 0.5305 0.2635 0.4359 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4094(3) 0.1634(2) 0.5960(2) 0.0325(6) Uani 1 1 d . . . . .
H4 H 0.3848 0.1066 0.5745 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3598(3) 0.1527(2) 0.7091(2) 0.0257(5) Uani 1 1 d . . . . .
H5 H 0.2983 0.0900 0.7653 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4001(2) 0.2349(2) 0.7420(2) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.3380(2) 0.23100(19) 0.8570(2) 0.0167(4) Uani 1 1 d . . . . .
H7 H 0.2576 0.1861 0.9028 0.020 Uiso 1 1 calc R U . . .
C8 C 0.2942(2) 0.31108(19) 0.99935(19) 0.0160(4) Uani 1 1 d . . . . .
H8A H 0.3365 0.2945 1.0594 0.019 Uiso 1 1 calc R U . . .
H8B H 0.2124 0.2613 1.0349 0.019 Uiso 1 1 calc R U . . .
C9 C 0.2621(2) 0.44490(19) 0.94849(19) 0.0154(4) Uani 1 1 d . . . . .
C10 C 0.4052(2) 0.62277(19) 0.84156(18) 0.0152(4) Uani 1 1 d . . . . .
H10 H 0.3286 0.6622 0.8700 0.018 Uiso 1 1 calc R U . . .
C11 C 0.5232(2) 0.69553(19) 0.76839(19) 0.0153(4) Uani 1 1 d . . . . .
C12 C 0.5118(2) 0.8186(2) 0.7468(2) 0.0213(5) Uani 1 1 d . . . . .
H12 H 0.4294 0.8473 0.7811 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6166(3) 0.8973(2) 0.6776(2) 0.0280(6) Uani 1 1 d . . . . .
H13 H 0.6073 0.9794 0.6651 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7369(3) 0.8556(2) 0.6260(3) 0.0310(6) Uani 1 1 d . . . . .
H14 H 0.8099 0.9097 0.5777 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7509(2) 0.7364(2) 0.6444(2) 0.0250(5) Uani 1 1 d . . . . .
H15 H 0.8336 0.7098 0.6080 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6460(2) 0.65427(19) 0.71559(19) 0.0168(4) Uani 1 1 d . . . . .
C17 C 0.1936(2) 0.4822(2) 1.0495(2) 0.0198(5) Uani 1 1 d . . . . .
H17A H 0.2557 0.4769 1.0908 0.030 Uiso 1 1 calc R U . . .
H17B H 0.1170 0.4291 1.1029 0.030 Uiso 1 1 calc R U . . .
H17C H 0.1641 0.5647 1.0197 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1770(2) 0.4696(2) 0.8701(2) 0.0199(5) Uani 1 1 d . . . . .
H18A H 0.1543 0.5543 0.8428 0.030 Uiso 1 1 calc R U . . .
H18B H 0.0958 0.4203 0.9139 0.030 Uiso 1 1 calc R U . . .
H18C H 0.2265 0.4501 0.8033 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8029(2) 0.2937(2) 0.62842(19) 0.0171(4) Uani 1 1 d . . . . .
C20 C 0.8308(2) 0.4110(2) 0.5467(2) 0.0226(5) Uani 1 1 d . . . . .
H20 H 0.8137 0.4753 0.5713 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8839(2) 0.4338(3) 0.4295(2) 0.0294(6) Uani 1 1 d . . . . .
H21 H 0.9047 0.5137 0.3739 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9067(3) 0.3410(3) 0.3930(2) 0.0318(6) Uani 1 1 d . . . . .
H22 H 0.9412 0.3573 0.3125 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8796(3) 0.2246(3) 0.4732(2) 0.0293(6) Uani 1 1 d . . . . .
H23 H 0.8960 0.1610 0.4479 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8284(2) 0.2001(2) 0.5908(2) 0.0224(5) Uani 1 1 d . . . . .
H24 H 0.8107 0.1197 0.6459 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6941(2) 0.10908(19) 0.85940(19) 0.0169(4) Uani 1 1 d . . . . .
H25A H 0.6282 0.0873 0.8334 0.020 Uiso 1 1 calc R U . . .
H25B H 0.7751 0.0637 0.8413 0.020 Uiso 1 1 calc R U . . .
C26 C 0.6392(3) 0.0737(2) 0.9905(2) 0.0240(5) Uani 1 1 d . . . . .
H26A H 0.7082 0.0852 1.0182 0.036 Uiso 1 1 calc R U . . .
H26B H 0.6104 -0.0105 1.0292 0.036 Uiso 1 1 calc R U . . .
H26C H 0.5638 0.1236 1.0083 0.036 Uiso 1 1 calc R U . . .
C27 C 0.8690(2) 0.2971(2) 0.8198(2) 0.0168(4) Uani 1 1 d . . . . .
H27A H 0.8921 0.3834 0.7788 0.020 Uiso 1 1 calc R U . . .
H27B H 0.8372 0.2782 0.9041 0.020 Uiso 1 1 calc R U . . .
C28 C 0.9946(2) 0.2274(2) 0.7933(2) 0.0280(6) Uani 1 1 d . . . . .
H28A H 0.9760 0.1419 0.8408 0.042 Uiso 1 1 calc R U . . .
H28B H 1.0637 0.2543 0.8111 0.042 Uiso 1 1 calc R U . . .
H28C H 1.0246 0.2412 0.7110 0.042 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 O3 1.6968(15) . ?
Re1 O1 1.9792(15) . ?
Re1 O2 1.9939(15) . ?
Re1 N1 2.0880(18) . ?
Re1 N2 2.1066(17) . ?
Re1 P1 2.4732(5) . ?
P1 C19 1.809(2) . ?
P1 C25 1.824(2) . ?
P1 C27 1.827(2) . ?
P2 F2 1.5611(19) . ?
P2 F3 1.5783(18) . ?
P2 F1 1.5804(18) . ?
P2 F4 1.5965(18) . ?
P2 F6 1.6000(15) . ?
P2 F5 1.6021(16) . ?
O1 C1 1.346(3) . ?
O2 C16 1.345(2) . ?
N1 C7 1.292(3) . ?
N1 C8 1.470(3) . ?
N2 C10 1.288(3) . ?
N2 C9 1.513(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.435(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.544(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C17 1.527(3) . ?
C9 C18 1.530(3) . ?
C10 C11 1.441(3) . ?
C10 H10 0.9500 . ?
C11 C16 1.415(3) . ?
C11 C12 1.416(3) . ?
C12 C13 1.371(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(3) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.394(3) . ?
C19 C24 1.399(3) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.529(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
O3 Re1 O1 165.86(6) . . ?
O3 Re1 O2 102.94(7) . . ?
O1 Re1 O2 85.73(6) . . ?
O3 Re1 N1 92.71(7) . . ?
O1 Re1 N1 80.95(7) . . ?
O2 Re1 N1 161.63(6) . . ?
O3 Re1 N2 95.05(7) . . ?
O1 Re1 N2 95.90(6) . . ?
O2 Re1 N2 91.33(6) . . ?
N1 Re1 N2 77.61(7) . . ?
O3 Re1 P1 83.88(5) . . ?
O1 Re1 P1 85.12(4) . . ?
O2 Re1 P1 89.17(4) . . ?
N1 Re1 P1 102.15(5) . . ?
N2 Re1 P1 178.90(5) . . ?
C19 P1 C25 106.25(10) . . ?
C19 P1 C27 105.40(10) . . ?
C25 P1 C27 106.14(10) . . ?
C19 P1 Re1 116.00(7) . . ?
C25 P1 Re1 114.63(7) . . ?
C27 P1 Re1 107.62(7) . . ?
F2 P2 F3 91.53(15) . . ?
F2 P2 F1 90.85(15) . . ?
F3 P2 F1 177.61(15) . . ?
F2 P2 F4 179.39(13) . . ?
F3 P2 F4 88.86(14) . . ?
F1 P2 F4 88.75(14) . . ?
F2 P2 F6 91.66(10) . . ?
F3 P2 F6 89.47(9) . . ?
F1 P2 F6 90.64(10) . . ?
F4 P2 F6 87.87(9) . . ?
F2 P2 F5 89.93(10) . . ?
F3 P2 F5 90.27(10) . . ?
F1 P2 F5 89.56(10) . . ?
F4 P2 F5 90.54(10) . . ?
F6 P2 F5 178.39(10) . . ?
C1 O1 Re1 129.80(13) . . ?
C16 O2 Re1 126.43(14) . . ?
C7 N1 C8 118.33(18) . . ?
C7 N1 Re1 130.01(16) . . ?
C8 N1 Re1 107.58(13) . . ?
C10 N2 C9 120.52(17) . . ?
C10 N2 Re1 124.48(15) . . ?
C9 N2 Re1 114.97(12) . . ?
O1 C1 C2 119.4(2) . . ?
O1 C1 C6 121.3(2) . . ?
C2 C1 C6 119.3(2) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.7(2) . . ?
C1 C6 C7 119.71(19) . . ?
C5 C6 C7 119.9(2) . . ?
N1 C7 C6 123.8(2) . . ?
N1 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N1 C8 C9 106.39(17) . . ?
N1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
N1 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.6 . . ?
N2 C9 C17 112.81(17) . . ?
N2 C9 C18 106.93(18) . . ?
C17 C9 C18 111.65(18) . . ?
N2 C9 C8 105.82(16) . . ?
C17 C9 C8 107.99(18) . . ?
C18 C9 C8 111.53(18) . . ?
N2 C10 C11 126.4(2) . . ?
N2 C10 H10 116.8 . . ?
C11 C10 H10 116.8 . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 C10 125.36(19) . . ?
C12 C11 C10 116.0(2) . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
O2 C16 C15 115.7(2) . . ?
O2 C16 C11 125.6(2) . . ?
C15 C16 C11 118.7(2) . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 119.4(2) . . ?
C20 C19 P1 118.16(17) . . ?
C24 C19 P1 122.46(18) . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 P1 112.08(15) . . ?
C26 C25 H25A 109.2 . . ?
P1 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
P1 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 115.89(16) . . ?
C28 C27 H27A 108.3 . . ?
P1 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
P1 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 O1 C1 C2 -148.05(17) . . . . ?
Re1 O1 C1 C6 35.1(3) . . . . ?
O1 C1 C2 C3 -179.0(2) . . . . ?
C6 C1 C2 C3 -2.1(3) . . . . ?
C1 C2 C3 C4 3.1(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 -2.2(4) . . . . ?
O1 C1 C6 C5 175.93(19) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
O1 C1 C6 C7 5.4(3) . . . . ?
C2 C1 C6 C7 -171.4(2) . . . . ?
C4 C5 C6 C1 3.1(3) . . . . ?
C4 C5 C6 C7 173.6(2) . . . . ?
C8 N1 C7 C6 158.4(2) . . . . ?
Re1 N1 C7 C6 4.2(3) . . . . ?
C1 C6 C7 N1 -24.0(3) . . . . ?
C5 C6 C7 N1 165.5(2) . . . . ?
C7 N1 C8 C9 -102.0(2) . . . . ?
Re1 N1 C8 C9 57.49(17) . . . . ?
C10 N2 C9 C17 -44.0(3) . . . . ?
Re1 N2 C9 C17 133.99(15) . . . . ?
C10 N2 C9 C18 79.1(2) . . . . ?
Re1 N2 C9 C18 -102.89(16) . . . . ?
C10 N2 C9 C8 -161.85(19) . . . . ?
Re1 N2 C9 C8 16.1(2) . . . . ?
N1 C8 C9 N2 -46.6(2) . . . . ?
N1 C8 C9 C17 -167.65(17) . . . . ?
N1 C8 C9 C18 69.3(2) . . . . ?
C9 N2 C10 C11 -179.16(19) . . . . ?
Re1 N2 C10 C11 3.1(3) . . . . ?
N2 C10 C11 C16 1.5(4) . . . . ?
N2 C10 C11 C12 180.0(2) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
C10 C11 C12 C13 -179.3(2) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
Re1 O2 C16 C15 175.89(16) . . . . ?
Re1 O2 C16 C11 -5.0(3) . . . . ?
C14 C15 C16 O2 179.8(2) . . . . ?
C14 C15 C16 C11 0.5(4) . . . . ?
C12 C11 C16 O2 -179.1(2) . . . . ?
C10 C11 C16 O2 -0.7(4) . . . . ?
C12 C11 C16 C15 0.0(3) . . . . ?
C10 C11 C16 C15 178.5(2) . . . . ?
C25 P1 C19 C20 174.38(18) . . . . ?
C27 P1 C19 C20 -73.2(2) . . . . ?
Re1 P1 C19 C20 45.7(2) . . . . ?
C25 P1 C19 C24 -5.1(2) . . . . ?
C27 P1 C19 C24 107.3(2) . . . . ?
Re1 P1 C19 C24 -133.82(17) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
P1 C19 C20 C21 -179.71(19) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C21 C22 C23 -1.4(4) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C20 C19 C24 C23 -0.8(3) . . . . ?
P1 C19 C24 C23 178.73(19) . . . . ?
C19 P1 C25 C26 177.58(16) . . . . ?
C27 P1 C25 C26 65.72(18) . . . . ?
Re1 P1 C25 C26 -52.92(18) . . . . ?
C19 P1 C27 C28 -53.7(2) . . . . ?
C25 P1 C27 C28 58.8(2) . . . . ?
Re1 P1 C27 C28 -178.07(16) . . . . ?

_refine_diff_density_max         0.841
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.088

_diffrn_standards_decay_%        0.0

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Water'
####################################################################### 
# 
# 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_jeb288_sq
_database_code_depnum_ccdc_archive 'CCDC 1910613'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2019-07-27 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2019-07-27
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H48 N2 O2 P2 Re, F6 P'
_chemical_formula_sum            'C48.33 H57.33 F6 N2 O4.33 P3 Re'
_chemical_formula_weight         1128.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   42.450(4)
_cell_length_b                   10.1296(9)
_cell_length_c                   30.348(3)
_cell_angle_alpha                90
_cell_angle_beta                 130.2840(10)
_cell_angle_gamma                90
_cell_volume                     9955.0(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9005
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0621 before and 0.0483 after correction. 
The Ratio of minimum to maximum transmission is 0.8049. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            220929
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         2.435
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10909
_reflns_number_total             12348
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         12348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.040
_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)+(0.0176P)²+19.8539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0452
_refine_special_details          
; 
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. 
;
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C8(H8A,H8B), C19(H19A,H19B), C33(H33A,H33B) 
2.b Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13), 
 C14(H14), C15(H15), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), 
  C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38), 
 C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46) 
2.c Idealised Me refined as rotating group: 
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C34(H34A,H34B, 
 H34C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.37793(2) 0.46207(2) 0.75608(2) 0.01549(2) Uani 1 1 d . . . . .
P1 P 0.42337(2) 0.64254(5) 0.82208(2) 0.02307(11) Uani 1 1 d . . . . .
F1 F 0.20419(6) 0.51430(16) 0.61035(7) 0.0545(4) Uani 1 1 d . . . . .
O1 O 0.38961(4) 0.52701(13) 0.70490(6) 0.0213(3) Uani 1 1 d . . . . .
N1 N 0.32777(5) 0.58210(15) 0.71259(7) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.36637(6) 0.60316(19) 0.65825(8) 0.0213(4) Uani 1 1 d . . . . .
P2 P 0.34332(2) 0.27790(5) 0.68495(2) 0.01695(9) Uani 1 1 d . . . . .
F2 F 0.15152(6) 0.59677(18) 0.52394(7) 0.0662(5) Uani 1 1 d . . . . .
O2 O 0.42486(4) 0.33404(13) 0.80589(6) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.35854(5) 0.42112(15) 0.80134(7) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.38090(7) 0.6298(2) 0.62873(9) 0.0279(4) Uani 1 1 d . . . . .
H2 H 0.406905 0.595766 0.643259 0.034 Uiso 1 1 calc R . . . .
P3 P 0.17837(2) 0.64809(5) 0.58834(2) 0.02592(11) Uani 1 1 d . . . . .
F3 F 0.15247(5) 0.78254(15) 0.56641(7) 0.0483(4) Uani 1 1 d . . . . .
C3 C 0.35802(7) 0.7047(2) 0.57894(10) 0.0319(5) Uani 1 1 d . . . . .
H3 H 0.368380 0.720976 0.559534 0.038 Uiso 1 1 calc R . . . .
F4 F 0.20705(5) 0.70404(19) 0.65253(6) 0.0619(5) Uani 1 1 d . . . . .
C4 C 0.31979(7) 0.7569(2) 0.55671(9) 0.0295(5) Uani 1 1 d . . . . .
H4 H 0.303912 0.806864 0.521981 0.035 Uiso 1 1 calc R . . . .
F5 F 0.20933(5) 0.71243(18) 0.58122(8) 0.0597(5) Uani 1 1 d . . . . .
C5 C 0.30553(6) 0.73518(19) 0.58564(9) 0.0248(4) Uani 1 1 d . . . . .
H5 H 0.279719 0.771771 0.570777 0.030 Uiso 1 1 calc R . . . .
F6 F 0.14851(7) 0.5863(2) 0.59624(11) 0.0846(7) Uani 1 1 d . . . . .
C6 C 0.32818(6) 0.65961(18) 0.63717(8) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.31146(6) 0.64954(17) 0.66563(8) 0.0193(4) Uani 1 1 d . . . . .
H7 H 0.286515 0.695641 0.648967 0.023 Uiso 1 1 calc R . . . .
C8 C 0.31120(6) 0.60232(18) 0.74236(8) 0.0201(4) Uani 1 1 d . . . . .
H8A H 0.281288 0.621612 0.713350 0.024 Uiso 1 1 calc R . . . .
H8B H 0.324903 0.679759 0.768254 0.024 Uiso 1 1 calc R . . . .
C9 C 0.31775(6) 0.48147(18) 0.77789(8) 0.0188(4) Uani 1 1 d . . . . .
C10 C 0.37777(6) 0.34702(18) 0.84729(8) 0.0204(4) Uani 1 1 d . . . . .
H10 H 0.365267 0.337181 0.864099 0.024 Uiso 1 1 calc R . . . .
C11 C 0.41613(6) 0.27891(18) 0.87483(8) 0.0204(4) Uani 1 1 d . . . . .
C12 C 0.43267(7) 0.2097(2) 0.92638(9) 0.0259(4) Uani 1 1 d . . . . .
H12 H 0.417769 0.208470 0.939866 0.031 Uiso 1 1 calc R . . . .
C13 C 0.46976(7) 0.1445(2) 0.95723(9) 0.0288(5) Uani 1 1 d . . . . .
H13 H 0.480490 0.099512 0.991897 0.035 Uiso 1 1 calc R . . . .
C14 C 0.49161(6) 0.14486(19) 0.93731(9) 0.0272(4) Uani 1 1 d . . . . .
H14 H 0.517304 0.099957 0.958717 0.033 Uiso 1 1 calc R . . . .
C15 C 0.47638(6) 0.20949(19) 0.88697(8) 0.0235(4) Uani 1 1 d . . . . .
H15 H 0.491579 0.208400 0.873936 0.028 Uiso 1 1 calc R . . . .
C16 C 0.43838(6) 0.27715(18) 0.85476(8) 0.0194(4) Uani 1 1 d . . . . .
C17 C 0.28350(6) 0.37958(19) 0.73998(8) 0.0208(4) Uani 1 1 d . . . . .
H17A H 0.282932 0.352701 0.708443 0.031 Uiso 1 1 calc GR . . . .
H17B H 0.256836 0.418507 0.723867 0.031 Uiso 1 1 calc GR . . . .
H17C H 0.288803 0.302247 0.763331 0.031 Uiso 1 1 calc GR . . . .
C18 C 0.31795(6) 0.5291(2) 0.82603(9) 0.0245(4) Uani 1 1 d . . . . .
H18A H 0.317272 0.452745 0.845222 0.037 Uiso 1 1 calc GR . . . .
H18B H 0.293647 0.584550 0.809372 0.037 Uiso 1 1 calc GR . . . .
H18C H 0.343050 0.580574 0.854265 0.037 Uiso 1 1 calc GR . . . .
C19 C 0.40948(7) 0.7968(2) 0.78175(10) 0.0360(6) Uani 1 1 d . . . . .
H19A H 0.408104 0.779513 0.748437 0.043 Uiso 1 1 calc R . . . .
H19B H 0.381416 0.822426 0.766089 0.043 Uiso 1 1 calc R . . . .
C20 C 0.43820(9) 0.9140(2) 0.81520(13) 0.0560(9) Uani 1 1 d . . . . .
H20A H 0.440902 0.930540 0.849336 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.426721 0.992454 0.790415 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.465428 0.894403 0.827354 0.084 Uiso 1 1 calc GR . . . .
C21 C 0.42345(6) 0.6770(2) 0.88098(9) 0.0278(5) Uani 1 1 d . . . . .
C22 C 0.40198(7) 0.7827(2) 0.88027(11) 0.0407(6) Uani 1 1 d . . . . .
H22 H 0.388763 0.845569 0.849853 0.049 Uiso 1 1 calc R . . . .
C23 C 0.39987(8) 0.7963(3) 0.92402(13) 0.0516(8) Uani 1 1 d . . . . .
H23 H 0.385146 0.868346 0.923153 0.062 Uiso 1 1 calc R . . . .
C24 C 0.41887(8) 0.7065(3) 0.96833(12) 0.0515(7) Uani 1 1 d . . . . .
H24 H 0.417013 0.715911 0.997726 0.062 Uiso 1 1 calc R . . . .
C25 C 0.44074(8) 0.6022(3) 0.97016(11) 0.0405(6) Uani 1 1 d . . . . .
H25 H 0.454286 0.540785 1.001135 0.049 Uiso 1 1 calc R . . . .
C26 C 0.44285(7) 0.5875(2) 0.92680(9) 0.0295(5) Uani 1 1 d . . . . .
H26 H 0.457757 0.515320 0.928201 0.035 Uiso 1 1 calc R . . . .
C27 C 0.47794(6) 0.6164(2) 0.85878(9) 0.0263(4) Uani 1 1 d . . . . .
C28 C 0.50891(7) 0.6792(3) 0.91068(10) 0.0382(6) Uani 1 1 d . . . . .
H28 H 0.501843 0.739330 0.927082 0.046 Uiso 1 1 calc R . . . .
C29 C 0.55035(8) 0.6540(3) 0.93871(11) 0.0450(6) Uani 1 1 d . . . . .
H29 H 0.571401 0.698042 0.973834 0.054 Uiso 1 1 calc R . . . .
C30 C 0.56079(8) 0.5654(3) 0.91561(12) 0.0423(6) Uani 1 1 d . . . . .
H30 H 0.588999 0.545377 0.935706 0.051 Uiso 1 1 calc R . . . .
C31 C 0.53041(8) 0.5059(3) 0.86344(13) 0.0450(7) Uani 1 1 d . . . . .
H31 H 0.537753 0.446855 0.847054 0.054 Uiso 1 1 calc R . . . .
C32 C 0.48902(7) 0.5317(2) 0.83459(11) 0.0359(5) Uani 1 1 d . . . . .
H32 H 0.468210 0.491381 0.798270 0.043 Uiso 1 1 calc R . . . .
C33 C 0.38283(6) 0.1933(2) 0.68806(9) 0.0233(4) Uani 1 1 d . . . . .
H33A H 0.393962 0.256752 0.676353 0.028 Uiso 1 1 calc R . . . .
H33B H 0.405769 0.168728 0.728747 0.028 Uiso 1 1 calc R . . . .
C34 C 0.36911(7) 0.0692(2) 0.65090(10) 0.0311(5) Uani 1 1 d . . . . .
H34A H 0.358058 0.004808 0.661919 0.047 Uiso 1 1 calc GR . . . .
H34B H 0.392823 0.030818 0.656903 0.047 Uiso 1 1 calc GR . . . .
H34C H 0.347675 0.092517 0.610091 0.047 Uiso 1 1 calc GR . . . .
C35 C 0.31804(6) 0.14489(17) 0.69231(8) 0.0180(4) Uani 1 1 d . . . . .
C36 C 0.28136(6) 0.08633(19) 0.64444(9) 0.0230(4) Uani 1 1 d . . . . .
H36 H 0.269250 0.114110 0.606520 0.028 Uiso 1 1 calc R . . . .
C37 C 0.26265(7) -0.0124(2) 0.65229(10) 0.0279(5) Uani 1 1 d . . . . .
H37 H 0.237974 -0.052678 0.619691 0.033 Uiso 1 1 calc R . . . .
C38 C 0.27980(7) -0.05213(19) 0.70739(10) 0.0276(4) Uani 1 1 d . . . . .
H38 H 0.266553 -0.118149 0.712576 0.033 Uiso 1 1 calc R . . . .
C39 C 0.31618(7) 0.00414(19) 0.75489(10) 0.0255(4) Uani 1 1 d . . . . .
H39 H 0.328027 -0.023571 0.792704 0.031 Uiso 1 1 calc R . . . .
C40 C 0.33554(6) 0.10162(19) 0.74734(9) 0.0217(4) Uani 1 1 d . . . . .
H40 H 0.360866 0.138666 0.780067 0.026 Uiso 1 1 calc R . . . .
C41 C 0.30502(6) 0.33787(18) 0.61142(8) 0.0185(4) Uani 1 1 d . . . . .
C42 C 0.26674(6) 0.38127(18) 0.59237(8) 0.0208(4) Uani 1 1 d . . . . .
H42 H 0.260187 0.372132 0.616809 0.025 Uiso 1 1 calc R . . . .
C43 C 0.23824(6) 0.43751(19) 0.53817(9) 0.0241(4) Uani 1 1 d . . . . .
H43 H 0.212157 0.465759 0.525360 0.029 Uiso 1 1 calc R . . . .
C44 C 0.24792(7) 0.4524(2) 0.50273(9) 0.0274(4) Uani 1 1 d . . . . .
H44 H 0.228395 0.490651 0.465502 0.033 Uiso 1 1 calc R . . . .
C45 C 0.28583(7) 0.4118(2) 0.52142(9) 0.0286(5) Uani 1 1 d . . . . .
H45 H 0.292395 0.423208 0.497086 0.034 Uiso 1 1 calc R . . . .
C46 C 0.31449(7) 0.3545(2) 0.57545(9) 0.0244(4) Uani 1 1 d . . . . .
H46 H 0.340516 0.326705 0.587947 0.029 Uiso 1 1 calc R . . . .


_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 P1 2.4654(5) . ?
Re1 O1 2.0213(13) . ?
Re1 N1 2.0299(15) . ?
Re1 P2 2.4895(5) . ?
Re1 O2 2.0104(13) . ?
Re1 N2 2.0490(16) . ?
P1 C19 1.832(2) . ?
P1 C21 1.819(2) . ?
P1 C27 1.827(2) . ?
F1 P3 1.5928(15) . ?
O1 C1 1.329(2) . ?
N1 C7 1.304(2) . ?
N1 C8 1.474(2) . ?
C1 C2 1.404(3) . ?
C1 C6 1.422(3) . ?
P2 C33 1.831(2) . ?
P2 C35 1.8239(19) . ?
P2 C41 1.8167(19) . ?
F2 P3 1.5839(16) . ?
O2 C16 1.327(2) . ?
N2 C9 1.512(2) . ?
N2 C10 1.305(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(3) . ?
P3 F3 1.6002(15) . ?
P3 F4 1.5911(16) . ?
P3 F5 1.6019(17) . ?
P3 F6 1.5648(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(3) . ?
C6 C7 1.433(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.533(3) . ?
C9 C17 1.530(3) . ?
C9 C18 1.534(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.437(3) . ?
C11 C12 1.418(3) . ?
C11 C16 1.417(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.410(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.525(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.397(3) . ?
C21 C26 1.397(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 C32 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.530(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.401(3) . ?
C35 C40 1.389(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(3) . ?
C41 C46 1.396(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(3) . ?
C46 H46 0.9500 . ?

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 166.703(18) . . ?
O1 Re1 P1 86.05(4) . . ?
O1 Re1 N1 88.91(6) . . ?
O1 Re1 P2 83.00(4) . . ?
O1 Re1 N2 170.17(6) . . ?
N1 Re1 P1 91.43(5) . . ?
N1 Re1 P2 95.87(5) . . ?
N1 Re1 N2 81.36(6) . . ?
O2 Re1 P1 89.60(4) . . ?
O2 Re1 O1 99.88(5) . . ?
O2 Re1 N1 171.20(6) . . ?
O2 Re1 P2 84.89(4) . . ?
O2 Re1 N2 89.86(6) . . ?
N2 Re1 P1 92.75(5) . . ?
N2 Re1 P2 99.31(5) . . ?
C19 P1 Re1 110.19(8) . . ?
C21 P1 Re1 116.36(7) . . ?
C21 P1 C19 106.73(11) . . ?
C21 P1 C27 103.44(10) . . ?
C27 P1 Re1 113.93(7) . . ?
C27 P1 C19 105.33(11) . . ?
C1 O1 Re1 128.71(12) . . ?
C7 N1 Re1 128.06(14) . . ?
C7 N1 C8 118.06(16) . . ?
C8 N1 Re1 113.60(11) . . ?
O1 C1 C2 117.49(18) . . ?
O1 C1 C6 123.89(18) . . ?
C2 C1 C6 118.61(17) . . ?
C33 P2 Re1 107.38(7) . . ?
C35 P2 Re1 120.76(6) . . ?
C35 P2 C33 103.87(9) . . ?
C41 P2 Re1 111.85(6) . . ?
C41 P2 C33 106.40(9) . . ?
C41 P2 C35 105.50(9) . . ?
C16 O2 Re1 128.54(12) . . ?
C9 N2 Re1 115.90(11) . . ?
C10 N2 Re1 126.02(14) . . ?
C10 N2 C9 118.08(16) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.5 . . ?
F1 P3 F3 179.83(9) . . ?
F1 P3 F5 90.04(10) . . ?
F2 P3 F1 89.39(9) . . ?
F2 P3 F3 90.76(9) . . ?
F2 P3 F4 176.60(12) . . ?
F2 P3 F5 88.03(11) . . ?
F3 P3 F5 90.04(10) . . ?
F4 P3 F1 90.88(9) . . ?
F4 P3 F3 88.98(9) . . ?
F4 P3 F5 88.58(10) . . ?
F6 P3 F1 90.09(10) . . ?
F6 P3 F2 92.86(13) . . ?
F6 P3 F3 89.84(10) . . ?
F6 P3 F4 90.52(12) . . ?
F6 P3 F5 179.09(12) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.12(19) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(2) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 124.40(17) . . ?
C5 C6 C1 118.41(18) . . ?
C5 C6 C7 117.14(18) . . ?
N1 C7 C6 125.18(18) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
N1 C8 C9 112.23(15) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N2 C9 C8 106.61(15) . . ?
N2 C9 C17 108.88(15) . . ?
N2 C9 C18 112.32(15) . . ?
C8 C9 C18 107.78(15) . . ?
C17 C9 C8 110.97(15) . . ?
C17 C9 C18 110.24(16) . . ?
N2 C10 H10 117.0 . . ?
N2 C10 C11 126.05(18) . . ?
C11 C10 H10 117.0 . . ?
C12 C11 C10 116.46(18) . . ?
C16 C11 C10 125.13(17) . . ?
C16 C11 C12 118.40(18) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.56(19) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.92(19) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
O2 C16 C11 123.23(17) . . ?
O2 C16 C15 117.41(18) . . ?
C15 C16 C11 119.34(17) . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 108.2 . . ?
P1 C19 H19B 108.2 . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 P1 116.49(17) . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P1 123.04(19) . . ?
C22 C21 C26 118.1(2) . . ?
C26 C21 P1 118.60(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.2(2) . . ?
C25 C26 H26 119.4 . . ?
C28 C27 P1 121.45(18) . . ?
C28 C27 C32 118.9(2) . . ?
C32 C27 P1 119.62(16) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
P2 C33 H33A 108.1 . . ?
P2 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C34 C33 P2 116.57(15) . . ?
C34 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P2 122.23(15) . . ?
C40 C35 P2 118.74(15) . . ?
C40 C35 C36 119.03(18) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.13(19) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.03(19) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.47(19) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 P2 119.41(14) . . ?
C46 C41 P2 121.29(15) . . ?
C46 C41 C42 118.95(18) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.62(18) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.09(19) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(2) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 119.9(2) . . ?
C45 C46 H46 120.0 . . ?

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
Re1 P1 C19 C20 -172.5(2) . . . . ?
Re1 P1 C21 C22 -101.80(19) . . . . ?
Re1 P1 C21 C26 72.47(18) . . . . ?
Re1 P1 C27 C28 -156.88(17) . . . . ?
Re1 P1 C27 C32 22.9(2) . . . . ?
Re1 O1 C1 C2 -177.39(14) . . . . ?
Re1 O1 C1 C6 3.3(3) . . . . ?
Re1 N1 C7 C6 -5.0(3) . . . . ?
Re1 N1 C8 C9 -31.41(19) . . . . ?
Re1 P2 C33 C34 175.53(14) . . . . ?
Re1 P2 C35 C36 143.07(14) . . . . ?
Re1 P2 C35 C40 -36.07(17) . . . . ?
Re1 P2 C41 C42 -76.90(15) . . . . ?
Re1 P2 C41 C46 96.31(16) . . . . ?
Re1 O2 C16 C11 12.7(3) . . . . ?
Re1 O2 C16 C15 -168.86(13) . . . . ?
Re1 N2 C9 C8 -23.74(18) . . . . ?
Re1 N2 C9 C17 96.03(15) . . . . ?
Re1 N2 C9 C18 -141.57(13) . . . . ?
Re1 N2 C10 C11 -0.5(3) . . . . ?
P1 C21 C22 C23 173.59(19) . . . . ?
P1 C21 C26 C25 -174.15(18) . . . . ?
P1 C27 C28 C29 177.9(2) . . . . ?
P1 C27 C32 C31 -176.8(2) . . . . ?
O1 C1 C2 C3 178.0(2) . . . . ?
O1 C1 C6 C5 -177.69(18) . . . . ?
O1 C1 C6 C7 4.7(3) . . . . ?
N1 C8 C9 N2 34.5(2) . . . . ?
N1 C8 C9 C17 -83.89(19) . . . . ?
N1 C8 C9 C18 155.32(16) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C6 C7 N1 -3.8(3) . . . . ?
P2 C35 C36 C37 -178.28(15) . . . . ?
P2 C35 C40 C39 177.19(15) . . . . ?
P2 C41 C42 C43 174.68(15) . . . . ?
P2 C41 C46 C45 -174.09(16) . . . . ?
N2 C10 C11 C12 176.52(19) . . . . ?
N2 C10 C11 C16 -2.8(3) . . . . ?
C2 C1 C6 C5 3.0(3) . . . . ?
C2 C1 C6 C7 -174.65(19) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C4 C5 C6 C7 176.50(19) . . . . ?
C5 C6 C7 N1 178.55(18) . . . . ?
C6 C1 C2 C3 -2.6(3) . . . . ?
C7 N1 C8 C9 154.19(17) . . . . ?
C8 N1 C7 C6 168.51(17) . . . . ?
C9 N2 C10 C11 178.32(17) . . . . ?
C10 N2 C9 C8 157.31(16) . . . . ?
C10 N2 C9 C17 -82.9(2) . . . . ?
C10 N2 C9 C18 39.5(2) . . . . ?
C10 C11 C12 C13 -178.01(19) . . . . ?
C10 C11 C16 O2 -3.5(3) . . . . ?
C10 C11 C16 C15 178.08(18) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C11 C16 O2 177.19(17) . . . . ?
C12 C11 C16 C15 -1.2(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 O2 -178.08(17) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C16 C11 C12 C13 1.4(3) . . . . ?
C19 P1 C21 C22 21.6(2) . . . . ?
C19 P1 C21 C26 -164.08(17) . . . . ?
C19 P1 C27 C28 82.2(2) . . . . ?
C19 P1 C27 C32 -97.9(2) . . . . ?
C21 P1 C19 C20 60.3(2) . . . . ?
C21 P1 C27 C28 -29.6(2) . . . . ?
C21 P1 C27 C32 150.21(18) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C26 -1.0(4) . . . . ?
C24 C25 C26 C21 0.5(4) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
C27 P1 C19 C20 -49.2(3) . . . . ?
C27 P1 C21 C22 132.48(19) . . . . ?
C27 P1 C21 C26 -53.25(19) . . . . ?
C27 C28 C29 C30 -1.0(4) . . . . ?
C28 C27 C32 C31 3.0(4) . . . . ?
C28 C29 C30 C31 2.9(4) . . . . ?
C29 C30 C31 C32 -1.9(4) . . . . ?
C30 C31 C32 C27 -1.1(4) . . . . ?
C32 C27 C28 C29 -2.0(4) . . . . ?
C33 P2 C35 C36 -96.58(17) . . . . ?
C33 P2 C35 C40 84.27(16) . . . . ?
C33 P2 C41 C42 166.13(15) . . . . ?
C33 P2 C41 C46 -20.67(18) . . . . ?
C35 P2 C33 C34 46.53(18) . . . . ?
C35 P2 C41 C42 56.19(17) . . . . ?
C35 P2 C41 C46 -130.61(16) . . . . ?
C35 C36 C37 C38 0.9(3) . . . . ?
C36 C35 C40 C39 -2.0(3) . . . . ?
C36 C37 C38 C39 -1.5(3) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C38 C39 C40 C35 1.4(3) . . . . ?
C40 C35 C36 C37 0.9(3) . . . . ?
C41 P2 C33 C34 -64.56(18) . . . . ?
C41 P2 C35 C36 15.15(18) . . . . ?
C41 P2 C35 C40 -163.99(15) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C42 C41 C46 C45 -0.9(3) . . . . ?
C42 C43 C44 C45 -0.2(3) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C44 C45 C46 C41 -0.1(3) . . . . ?
C46 C41 C42 C43 1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Water'
####################################################################### 
# 
# 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_s1_sq
_database_code_depnum_ccdc_archive 'CCDC 1910611'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2019-07-27 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_s1_sq               
;
PROBLEM: Large Average Ueq of Residue Including       Cl1      0.188 Check
RESPONSE: Unusually high thermal motion for this monatomic moiety is chemically reasonable.
;
# Added during the CSD deposition process: Saturday 27 July 2019 11:52 PM
# end Validation Reply Form

_audit_creation_date             2019-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H44 N2 O2 P2 Re, Cl'
_chemical_formula_sum            'C46 H52 Cl N2 O4 P2 Re'
_chemical_formula_weight         980.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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                   10.5691(6)
_cell_length_b                   12.4434(8)
_cell_length_c                   17.0828(10)
_cell_angle_alpha                100.0420(10)
_cell_angle_beta                 91.4370(10)
_cell_angle_gamma                106.1440(10)
_cell_volume                     2118.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    223
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74295
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.663
_diffrn_reflns_theta_min         1.735
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11623
_reflns_number_total             14260
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         14260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+0.9305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C43(H43A,H43B), C29(H29A,H29B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C10(H10), C32(H32), C18(H18), C38(H38), C35(H35), C28(H28),
 C42(H42), C24(H24), C2(H2), C36(H36), C39(H39), C12(H12), C22(H22), C13(H13),
 C3(H3), C27(H27), C4(H4), C25(H25), C40(H40), C34(H34), C5(H5), C14(H14),
 C19(H19), C33(H33), C26(H26), C41(H41), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.64488(2) 0.54186(2) 0.26758(2) 0.02282(3) Uani 1 1 d . . . . .
P2 P 0.74222(7) 0.38349(6) 0.27597(4) 0.02474(13) Uani 1 1 d . . . . .
P1 P 0.54310(7) 0.69962(6) 0.26829(4) 0.02655(14) Uani 1 1 d . . . . .
O1 O 0.52568(18) 0.49147(16) 0.35302(11) 0.0289(4) Uani 1 1 d . . . . .
O2 O 0.80158(18) 0.65293(16) 0.33464(11) 0.0288(4) Uani 1 1 d . . . . .
N2 N 0.4995(2) 0.44133(19) 0.18376(13) 0.0297(5) Uani 1 1 d . . . . .
N1 N 0.7396(2) 0.5733(2) 0.16851(13) 0.0322(5) Uani 1 1 d . . . . .
C31 C 0.7952(3) 0.3689(2) 0.37509(16) 0.0279(5) Uani 1 1 d . . . . .
C37 C 0.6244(3) 0.2444(2) 0.23895(17) 0.0313(6) Uani 1 1 d . . . . .
C16 C 0.4103(3) 0.4118(2) 0.34546(18) 0.0305(6) Uani 1 1 d . . . . .
C23 C 0.5929(3) 0.8137(2) 0.35542(17) 0.0299(6) Uani 1 1 d . . . . .
C8 C 0.6733(3) 0.4929(3) 0.09437(17) 0.0417(7) Uani 1 1 d . . . . .
H8A H 0.704055 0.424704 0.087218 0.050 Uiso 1 1 calc R . . . .
H8B H 0.694447 0.529261 0.047968 0.050 Uiso 1 1 calc R . . . .
C1 C 0.8894(3) 0.7379(2) 0.31072(19) 0.0329(6) Uani 1 1 d . . . . .
C43 C 0.8883(3) 0.3824(3) 0.22026(18) 0.0374(7) Uani 1 1 d . . . . .
H43A H 0.904929 0.308136 0.216988 0.045 Uiso 1 1 calc R . . . .
H43B H 0.870359 0.392206 0.165789 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3415(3) 0.3533(2) 0.2709(2) 0.0346(6) Uani 1 1 d . . . . .
C17 C 0.5718(3) 0.7702(3) 0.18304(18) 0.0362(7) Uani 1 1 d . . . . .
C29 C 0.3633(3) 0.6495(3) 0.2711(2) 0.0382(7) Uani 1 1 d . . . . .
H29A H 0.326436 0.595688 0.221465 0.046 Uiso 1 1 calc R . . . .
H29B H 0.343502 0.607809 0.315070 0.046 Uiso 1 1 calc R . . . .
C7 C 0.8477(3) 0.6521(3) 0.1635(2) 0.0398(7) Uani 1 1 d . . . . .
H7 H 0.881887 0.653435 0.113306 0.048 Uiso 1 1 calc R . . . .
C15 C 0.3532(3) 0.3848(3) 0.4153(2) 0.0394(7) Uani 1 1 d . . . . .
H15 H 0.398014 0.422915 0.465001 0.047 Uiso 1 1 calc R . . . .
C6 C 0.9186(3) 0.7377(3) 0.2299(2) 0.0372(7) Uani 1 1 d . . . . .
C10 C 0.3872(3) 0.3723(3) 0.19524(19) 0.0373(7) Uani 1 1 d . . . . .
H10 H 0.331306 0.331290 0.149769 0.045 Uiso 1 1 calc R . . . .
C32 C 0.7897(4) 0.4458(3) 0.44233(18) 0.0446(8) Uani 1 1 d . . . . .
H32 H 0.757198 0.507726 0.438027 0.054 Uiso 1 1 calc R . . . .
C18 C 0.4772(4) 0.7424(3) 0.11827(19) 0.0480(9) Uani 1 1 d . . . . .
H18 H 0.393287 0.691588 0.120095 0.058 Uiso 1 1 calc R . . . .
C38 C 0.5356(3) 0.1935(2) 0.2892(2) 0.0364(6) Uani 1 1 d . . . . .
H38 H 0.539881 0.228866 0.342886 0.044 Uiso 1 1 calc R . . . .
C35 C 0.8856(3) 0.2653(3) 0.4575(2) 0.0447(8) Uani 1 1 d . . . . .
H35 H 0.918922 0.203877 0.462059 0.054 Uiso 1 1 calc R . . . .
C9 C 0.5254(3) 0.4605(3) 0.10188(17) 0.0406(7) Uani 1 1 d . . . . .
H9A H 0.490010 0.521691 0.090779 0.049 Uiso 1 1 calc R . . . .
H9B H 0.481761 0.391057 0.063193 0.049 Uiso 1 1 calc R . . . .
C28 C 0.6082(3) 0.7846(3) 0.42927(18) 0.0404(7) Uani 1 1 d . . . . .
H28 H 0.598397 0.708206 0.432881 0.048 Uiso 1 1 calc R . . . .
C42 C 0.6181(4) 0.1907(3) 0.15935(19) 0.0462(8) Uani 1 1 d . . . . .
H42 H 0.678344 0.223506 0.124576 0.055 Uiso 1 1 calc R . . . .
C24 C 0.6062(3) 0.9269(3) 0.3518(2) 0.0425(7) Uani 1 1 d . . . . .
H24 H 0.594922 0.947840 0.302383 0.051 Uiso 1 1 calc R . . . .
C2 C 0.9573(3) 0.8322(3) 0.3687(2) 0.0433(8) Uani 1 1 d . . . . .
H2 H 0.940112 0.833530 0.422558 0.052 Uiso 1 1 calc R . . . .
C36 C 0.8439(3) 0.2779(3) 0.38284(19) 0.0401(7) Uani 1 1 d . . . . .
H36 H 0.848509 0.224751 0.337356 0.048 Uiso 1 1 calc R . . . .
C39 C 0.4401(3) 0.0905(3) 0.2608(2) 0.0492(9) Uani 1 1 d . . . . .
H39 H 0.380173 0.056453 0.295215 0.059 Uiso 1 1 calc R . . . .
C12 C 0.2187(3) 0.2707(3) 0.2713(2) 0.0472(8) Uani 1 1 d . . . . .
H12 H 0.171994 0.231084 0.222486 0.057 Uiso 1 1 calc R . . . .
C22 C 0.6950(4) 0.8459(3) 0.1784(2) 0.0493(9) Uani 1 1 d . . . . .
H22 H 0.758424 0.866564 0.222077 0.059 Uiso 1 1 calc R . . . .
C13 C 0.1662(3) 0.2470(3) 0.3408(3) 0.0526(9) Uani 1 1 d . . . . .
H13 H 0.084274 0.191838 0.339456 0.063 Uiso 1 1 calc R . . . .
C44 C 1.0110(3) 0.4754(3) 0.2583(2) 0.0472(8) Uani 1 1 d . . . . .
H44A H 1.082573 0.476757 0.223678 0.071 Uiso 1 1 calc GR . . . .
H44B H 1.036339 0.460244 0.309374 0.071 Uiso 1 1 calc GR . . . .
H44C H 0.992627 0.548479 0.266239 0.071 Uiso 1 1 calc GR . . . .
C3 C 1.0495(3) 0.9232(3) 0.3475(3) 0.0549(10) Uani 1 1 d . . . . .
H3 H 1.092784 0.986614 0.386943 0.066 Uiso 1 1 calc R . . . .
C27 C 0.6380(4) 0.8684(3) 0.4978(2) 0.0530(9) Uani 1 1 d . . . . .
H27 H 0.647968 0.848508 0.547685 0.064 Uiso 1 1 calc R . . . .
C4 C 1.0789(3) 0.9222(3) 0.2687(3) 0.0583(11) Uani 1 1 d . . . . .
H4 H 1.142045 0.984376 0.254866 0.070 Uiso 1 1 calc R . . . .
C25 C 0.6361(4) 1.0088(3) 0.4206(2) 0.0550(10) Uani 1 1 d . . . . .
H25 H 0.645015 1.085330 0.417809 0.066 Uiso 1 1 calc R . . . .
C40 C 0.4335(4) 0.0385(3) 0.1822(3) 0.0614(11) Uani 1 1 d . . . . .
H40 H 0.368768 -0.030886 0.162807 0.074 Uiso 1 1 calc R . . . .
C34 C 0.8790(3) 0.3410(3) 0.52449(19) 0.0476(9) Uani 1 1 d . . . . .
H34 H 0.905849 0.331299 0.575015 0.057 Uiso 1 1 calc R . . . .
C5 C 1.0160(3) 0.8310(3) 0.2116(3) 0.0494(9) Uani 1 1 d . . . . .
H5 H 1.038033 0.830046 0.158584 0.059 Uiso 1 1 calc R . . . .
C14 C 0.2340(3) 0.3045(3) 0.4132(3) 0.0504(9) Uani 1 1 d . . . . .
H14 H 0.198004 0.288392 0.461089 0.061 Uiso 1 1 calc R . . . .
C19 C 0.5089(6) 0.7907(4) 0.0513(2) 0.0657(13) Uani 1 1 d . . . . .
H19 H 0.444583 0.774377 0.008532 0.079 Uiso 1 1 calc R . . . .
C30 C 0.2934(3) 0.7432(3) 0.2816(3) 0.0527(9) Uani 1 1 d . . . . .
H30A H 0.312786 0.785835 0.238759 0.079 Uiso 1 1 calc GR . . . .
H30B H 0.324311 0.794204 0.332389 0.079 Uiso 1 1 calc GR . . . .
H30C H 0.198749 0.708899 0.280240 0.079 Uiso 1 1 calc GR . . . .
C33 C 0.8321(5) 0.4322(4) 0.5168(2) 0.0627(11) Uani 1 1 d . . . . .
H33 H 0.828898 0.485598 0.562386 0.075 Uiso 1 1 calc R . . . .
C26 C 0.6528(4) 0.9795(3) 0.4929(2) 0.0578(10) Uani 1 1 d . . . . .
H26 H 0.674631 1.036047 0.539343 0.069 Uiso 1 1 calc R . . . .
C41 C 0.5215(5) 0.0880(3) 0.1324(2) 0.0610(11) Uani 1 1 d . . . . .
H41 H 0.516591 0.051772 0.078787 0.073 Uiso 1 1 calc R . . . .
C20 C 0.6313(6) 0.8612(5) 0.0464(3) 0.0766(15) Uani 1 1 d . . . . .
H20 H 0.652064 0.889598 -0.000634 0.092 Uiso 1 1 calc R . . . .
C21 C 0.7256(5) 0.8913(4) 0.1103(3) 0.0724(14) Uani 1 1 d . . . . .
H21 H 0.809221 0.941923 0.107566 0.087 Uiso 1 1 calc R . . . .
Cl1 Cl 0.1545(2) 0.4160(3) 0.06697(12) 0.1882(14) 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
Re1 P2 2.4862(7) . ?
Re1 P1 2.4854(7) . ?
Re1 O1 2.0206(19) . ?
Re1 O2 2.0111(18) . ?
Re1 N2 2.043(2) . ?
Re1 N1 2.029(2) . ?
P2 C31 1.825(3) . ?
P2 C37 1.823(3) . ?
P2 C43 1.836(3) . ?
P1 C23 1.821(3) . ?
P1 C17 1.818(3) . ?
P1 C29 1.832(3) . ?
O1 C16 1.328(3) . ?
O2 C1 1.331(3) . ?
N2 C10 1.299(4) . ?
N2 C9 1.479(4) . ?
N1 C8 1.490(4) . ?
N1 C7 1.298(4) . ?
C31 C32 1.374(4) . ?
C31 C36 1.393(4) . ?
C37 C38 1.385(4) . ?
C37 C42 1.398(4) . ?
C16 C11 1.420(4) . ?
C16 C15 1.402(4) . ?
C23 C28 1.389(4) . ?
C23 C24 1.390(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.517(5) . ?
C1 C6 1.422(4) . ?
C1 C2 1.402(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 C44 1.518(5) . ?
C11 C10 1.426(5) . ?
C11 C12 1.415(4) . ?
C17 C18 1.401(4) . ?
C17 C22 1.393(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.533(4) . ?
C7 H7 0.9400 . ?
C7 C6 1.440(5) . ?
C15 H15 0.9400 . ?
C15 C14 1.368(5) . ?
C6 C5 1.408(4) . ?
C10 H10 0.9400 . ?
C32 H32 0.9400 . ?
C32 C33 1.391(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.390(5) . ?
C38 H38 0.9400 . ?
C38 C39 1.392(4) . ?
C35 H35 0.9400 . ?
C35 C36 1.387(4) . ?
C35 C34 1.367(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C28 H28 0.9400 . ?
C28 C27 1.389(5) . ?
C42 H42 0.9400 . ?
C42 C41 1.391(5) . ?
C24 H24 0.9400 . ?
C24 C25 1.380(5) . ?
C2 H2 0.9400 . ?
C2 C3 1.382(5) . ?
C36 H36 0.9400 . ?
C39 H39 0.9400 . ?
C39 C40 1.375(6) . ?
C12 H12 0.9400 . ?
C12 C13 1.367(5) . ?
C22 H22 0.9400 . ?
C22 C21 1.386(5) . ?
C13 H13 0.9400 . ?
C13 C14 1.385(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C3 H3 0.9400 . ?
C3 C4 1.389(6) . ?
C27 H27 0.9400 . ?
C27 C26 1.365(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.357(6) . ?
C25 H25 0.9400 . ?
C25 C26 1.367(5) . ?
C40 H40 0.9400 . ?
C40 C41 1.369(6) . ?
C34 H34 0.9400 . ?
C34 C33 1.382(5) . ?
C5 H5 0.9400 . ?
C14 H14 0.9400 . ?
C19 H19 0.9400 . ?
C19 C20 1.359(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C33 H33 0.9400 . ?
C26 H26 0.9400 . ?
C41 H41 0.9400 . ?
C20 H20 0.9400 . ?
C20 C21 1.386(7) . ?
C21 H21 0.9400 . ?

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 176.21(2) . . ?
O1 Re1 P2 88.61(6) . . ?
O1 Re1 P1 87.90(6) . . ?
O1 Re1 N2 88.65(9) . . ?
O1 Re1 N1 170.16(8) . . ?
O2 Re1 P2 90.23(6) . . ?
O2 Re1 P1 88.97(6) . . ?
O2 Re1 O1 100.77(8) . . ?
O2 Re1 N2 170.25(8) . . ?
O2 Re1 N1 89.07(9) . . ?
N2 Re1 P2 92.52(6) . . ?
N2 Re1 P1 88.88(6) . . ?
N1 Re1 P2 91.11(7) . . ?
N1 Re1 P1 92.58(7) . . ?
N1 Re1 N2 81.53(10) . . ?
C31 P2 Re1 117.21(9) . . ?
C31 P2 C43 102.82(13) . . ?
C37 P2 Re1 112.00(9) . . ?
C37 P2 C31 102.06(13) . . ?
C37 P2 C43 104.75(14) . . ?
C43 P2 Re1 116.29(10) . . ?
C23 P1 Re1 114.86(9) . . ?
C23 P1 C29 103.02(14) . . ?
C17 P1 Re1 115.35(10) . . ?
C17 P1 C23 105.24(14) . . ?
C17 P1 C29 105.91(15) . . ?
C29 P1 Re1 111.36(10) . . ?
C16 O1 Re1 129.01(18) . . ?
C1 O2 Re1 125.77(17) . . ?
C10 N2 Re1 127.9(2) . . ?
C10 N2 C9 118.6(2) . . ?
C9 N2 Re1 113.21(19) . . ?
C8 N1 Re1 113.37(19) . . ?
C7 N1 Re1 128.0(2) . . ?
C7 N1 C8 118.7(3) . . ?
C32 C31 P2 122.0(2) . . ?
C32 C31 C36 118.9(3) . . ?
C36 C31 P2 119.1(2) . . ?
C38 C37 P2 119.7(2) . . ?
C38 C37 C42 119.3(3) . . ?
C42 C37 P2 120.9(3) . . ?
O1 C16 C11 123.7(3) . . ?
O1 C16 C15 117.8(3) . . ?
C15 C16 C11 118.5(3) . . ?
C28 C23 P1 118.3(2) . . ?
C28 C23 C24 118.9(3) . . ?
C24 C23 P1 122.7(2) . . ?
N1 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
N1 C8 C9 108.3(2) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
O2 C1 C6 123.6(3) . . ?
O2 C1 C2 117.9(3) . . ?
C2 C1 C6 118.5(3) . . ?
P2 C43 H43A 109.1 . . ?
P2 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 P2 112.7(2) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C16 C11 C10 124.6(3) . . ?
C12 C11 C16 118.0(3) . . ?
C12 C11 C10 117.4(3) . . ?
C18 C17 P1 121.5(3) . . ?
C22 C17 P1 119.3(2) . . ?
C22 C17 C18 118.9(3) . . ?
P1 C29 H29A 108.5 . . ?
P1 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 P1 115.1(2) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
N1 C7 H7 117.9 . . ?
N1 C7 C6 124.2(3) . . ?
C6 C7 H7 117.9 . . ?
C16 C15 H15 119.1 . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C1 C6 C7 124.3(3) . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C7 116.7(3) . . ?
N2 C10 C11 125.6(3) . . ?
N2 C10 H10 117.2 . . ?
C11 C10 H10 117.2 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(3) . . ?
C39 C38 H38 119.7 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(3) . . ?
N2 C9 C8 109.0(2) . . ?
N2 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C37 C42 H42 120.5 . . ?
C41 C42 C37 119.0(4) . . ?
C41 C42 H42 120.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 120.9(4) . . ?
C21 C22 H22 119.5 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C35 C34 H34 120.5 . . ?
C35 C34 C33 118.9(3) . . ?
C33 C34 H34 120.5 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.2 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C42 C41 H41 119.3 . . ?
C40 C41 C42 121.3(4) . . ?
C40 C41 H41 119.3 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C22 C21 H21 120.4 . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H21 120.4 . . ?

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 C31 C32 -4.0(3) . . . . ?
Re1 P2 C31 C36 176.7(2) . . . . ?
Re1 P2 C37 C38 -84.3(2) . . . . ?
Re1 P2 C37 C42 92.6(2) . . . . ?
Re1 P2 C43 C44 72.4(2) . . . . ?
Re1 P1 C23 C28 -38.8(3) . . . . ?
Re1 P1 C23 C24 146.2(2) . . . . ?
Re1 P1 C17 C18 98.5(3) . . . . ?
Re1 P1 C17 C22 -75.5(3) . . . . ?
Re1 P1 C29 C30 173.1(2) . . . . ?
Re1 O1 C16 C11 -6.9(4) . . . . ?
Re1 O1 C16 C15 173.54(19) . . . . ?
Re1 O2 C1 C6 -26.2(4) . . . . ?
Re1 O2 C1 C2 154.5(2) . . . . ?
Re1 N2 C10 C11 0.6(4) . . . . ?
Re1 N2 C9 C8 32.2(3) . . . . ?
Re1 N1 C8 C9 33.5(3) . . . . ?
Re1 N1 C7 C6 -3.1(4) . . . . ?
P2 C31 C32 C33 -179.4(3) . . . . ?
P2 C31 C36 C35 179.6(3) . . . . ?
P2 C37 C38 C39 176.3(2) . . . . ?
P2 C37 C42 C41 -176.1(3) . . . . ?
P1 C23 C28 C27 -176.0(3) . . . . ?
P1 C23 C24 C25 175.9(3) . . . . ?
P1 C17 C18 C19 -173.8(3) . . . . ?
P1 C17 C22 C21 172.6(3) . . . . ?
O1 C16 C11 C10 0.1(4) . . . . ?
O1 C16 C11 C12 -179.6(3) . . . . ?
O1 C16 C15 C14 179.4(3) . . . . ?
O2 C1 C6 C7 6.9(4) . . . . ?
O2 C1 C6 C5 -178.3(3) . . . . ?
O2 C1 C2 C3 -179.8(3) . . . . ?
N1 C8 C9 N2 -41.5(3) . . . . ?
N1 C7 C6 C1 8.6(5) . . . . ?
N1 C7 C6 C5 -166.2(3) . . . . ?
C31 P2 C37 C38 41.9(2) . . . . ?
C31 P2 C37 C42 -141.2(2) . . . . ?
C31 P2 C43 C44 -57.1(3) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C37 P2 C31 C32 -126.7(3) . . . . ?
C37 P2 C31 C36 54.0(3) . . . . ?
C37 P2 C43 C44 -163.4(2) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C37 C42 C41 C40 -0.4(5) . . . . ?
C16 C11 C10 N2 3.2(5) . . . . ?
C16 C11 C12 C13 0.1(5) . . . . ?
C16 C15 C14 C13 0.2(5) . . . . ?
C23 P1 C17 C18 -133.8(3) . . . . ?
C23 P1 C17 C22 52.2(3) . . . . ?
C23 P1 C29 C30 49.5(3) . . . . ?
C23 C28 C27 C26 -0.2(6) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C8 N1 C7 C6 177.5(3) . . . . ?
C1 C6 C5 C4 -2.3(5) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C43 P2 C31 C32 124.9(3) . . . . ?
C43 P2 C31 C36 -54.4(3) . . . . ?
C43 P2 C37 C38 148.8(2) . . . . ?
C43 P2 C37 C42 -34.3(3) . . . . ?
C11 C16 C15 C14 -0.2(4) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C17 P1 C23 C28 -166.8(2) . . . . ?
C17 P1 C23 C24 18.2(3) . . . . ?
C17 P1 C29 C30 -60.7(3) . . . . ?
C17 C18 C19 C20 2.3(6) . . . . ?
C17 C22 C21 C20 0.5(6) . . . . ?
C29 P1 C23 C28 82.4(3) . . . . ?
C29 P1 C23 C24 -92.5(3) . . . . ?
C29 P1 C17 C18 -25.2(3) . . . . ?
C29 P1 C17 C22 160.9(3) . . . . ?
C7 N1 C8 C9 -147.1(3) . . . . ?
C7 C6 C5 C4 172.9(3) . . . . ?
C15 C16 C11 C10 179.7(3) . . . . ?
C15 C16 C11 C12 0.0(4) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C10 N2 C9 C8 -153.0(3) . . . . ?
C10 C11 C12 C13 -179.5(3) . . . . ?
C32 C31 C36 C35 0.2(5) . . . . ?
C18 C17 C22 C21 -1.5(5) . . . . ?
C18 C19 C20 C21 -3.5(7) . . . . ?
C38 C37 C42 C41 0.8(5) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C35 C34 C33 C32 1.3(6) . . . . ?
C9 N2 C10 C11 -173.3(3) . . . . ?
C28 C23 C24 C25 0.9(5) . . . . ?
C28 C27 C26 C25 1.2(6) . . . . ?
C42 C37 C38 C39 -0.6(4) . . . . ?
C24 C23 C28 C27 -0.8(5) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C2 C1 C6 C7 -173.7(3) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C36 C31 C32 C33 -0.1(5) . . . . ?
C36 C35 C34 C33 -1.2(6) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
C12 C11 C10 N2 -177.2(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C22 C17 C18 C19 0.2(5) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C34 C35 C36 C31 0.4(5) . . . . ?
C19 C20 C21 C22 2.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_JEB287
_database_code_depnum_ccdc_archive 'CCDC 1910612'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            trans-[Re(PEt3)2(sal2ibn)][PF6]
_chemical_formula_moiety         'C30 H48 N2 O2 P2 Re, PF6'
_chemical_formula_sum            'C30 H48 F6 N2 O2 P3 Re'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         861.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_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.
;

_cell_length_a                   23.1732(18)
_cell_length_b                   15.5470(12)
_cell_length_c                   21.3236(17)
_cell_angle_alpha                90
_cell_angle_beta                 117.1330(10)
_cell_angle_gamma                90
_cell_volume                     6836.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.758
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            134955
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.146
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17016
_reflns_number_gt                13379
_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       'APEX3. Ver. 2017.3-0.  (Bruker-AXS, 2017)'
_computing_cell_refinement       'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT. Ver. 8.34A. (Bruker-AXS, 2014)'
_computing_structure_solution    'XT. Ver. 2014/4. (Sheldrick, 2015a)'
_computing_structure_refinement  'XL. Ver. 2014/7. (Sheldrick, 2015b)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.0195P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17016
_refine_ls_number_parameters     881
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.002
_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
P1 P 0.45455(4) 0.51118(6) 0.16306(4) 0.02328(19) Uani 1 1 d D . . . .
F1 F 0.4882(3) 0.4437(5) 0.1323(5) 0.065(4) Uani 0.307(7) 1 d D . P A 1
P2 P 1.00321(4) -0.07285(5) 0.63802(4) 0.01646(16) Uani 1 1 d . . . . .
F2 F 0.4706(5) 0.4622(11) 0.2300(6) 0.105(7) Uani 0.307(7) 1 d . . P A 1
F3 F 0.4328(5) 0.5917(10) 0.1895(7) 0.100(6) Uani 0.307(7) 1 d . . P A 1
F4 F 0.4535(4) 0.5734(7) 0.1016(6) 0.067(4) Uani 0.307(7) 1 d . . P A 1
F5 F 0.52846(10) 0.53666(16) 0.20591(12) 0.0555(6) Uani 1 1 d . . . . .
F6 F 0.37892(10) 0.48711(15) 0.11955(12) 0.0559(7) Uani 1 1 d . . . . .
F7 F 0.92651(9) -0.06467(14) 0.60432(10) 0.0433(5) Uani 1 1 d . . . . .
F8 F 1.00742(10) -0.06627(18) 0.71337(11) 0.0583(7) Uani 1 1 d . . . . .
F9 F 1.08015(9) -0.08274(14) 0.67028(10) 0.0398(5) Uani 1 1 d . . . . .
F10 F 0.99940(10) -0.08241(17) 0.56172(10) 0.0574(7) Uani 1 1 d . . . . .
F11 F 0.99748(13) -0.17447(14) 0.64081(16) 0.0764(9) Uani 1 1 d . . . . .
F12 F 1.00890(12) 0.02710(13) 0.63418(16) 0.0695(8) Uani 1 1 d . . . . .
Re1A Re 0.70257(2) 0.76954(2) 0.14413(2) 0.01251(3) Uani 1 1 d . . . . .
P1A P 0.61583(4) 0.82642(5) 0.16886(4) 0.01571(16) Uani 1 1 d . . . . .
O1A O 0.76576(9) 0.84364(12) 0.22289(10) 0.0160(4) Uani 1 1 d . . . . .
N1A N 0.71970(11) 0.67305(15) 0.21359(13) 0.0181(5) Uani 1 1 d . . . . .
C1A C 0.80347(13) 0.82299(19) 0.28981(15) 0.0149(6) Uani 1 1 d . . . . .
P2A P 0.79924(4) 0.74968(5) 0.12225(4) 0.01623(16) Uani 1 1 d . . . . .
O2A O 0.67324(9) 0.85627(12) 0.06526(10) 0.0161(4) Uani 1 1 d . . . . .
N2A N 0.64179(11) 0.67972(15) 0.07536(12) 0.0155(5) Uani 1 1 d . . . . .
C2A C 0.84751(13) 0.88581(19) 0.33290(15) 0.0178(6) Uani 1 1 d . . . . .
H2A H 0.8495 0.9399 0.3133 0.021 Uiso 1 1 calc R U . . .
C3A C 0.88779(14) 0.8698(2) 0.40316(16) 0.0230(7) Uani 1 1 d . . . . .
H3A H 0.9177 0.9127 0.4311 0.028 Uiso 1 1 calc R U . . .
C4A C 0.88516(14) 0.7916(2) 0.43361(16) 0.0228(7) Uani 1 1 d . . . . .
H4A H 0.9121 0.7815 0.4823 0.027 Uiso 1 1 calc R U . . .
C5A C 0.84330(14) 0.7296(2) 0.39232(15) 0.0214(7) Uani 1 1 d . . . . .
H5A H 0.8419 0.6760 0.4131 0.026 Uiso 1 1 calc R U . . .
C6A C 0.80183(13) 0.74231(19) 0.31959(15) 0.0166(6) Uani 1 1 d . . . . .
C7A C 0.75988(14) 0.67293(19) 0.28118(16) 0.0203(7) Uani 1 1 d . . . . .
H7A H 0.7613 0.6224 0.3069 0.024 Uiso 1 1 calc R U . . .
C8A C 0.67425(15) 0.5998(2) 0.18507(16) 0.0231(7) Uani 1 1 d . . . . .
H8A1 H 0.6369 0.6089 0.1950 0.028 Uiso 1 1 calc R U . . .
H8A2 H 0.6965 0.5462 0.2091 0.028 Uiso 1 1 calc R U . . .
C9A C 0.64968(15) 0.58978(19) 0.10589(16) 0.0207(7) Uani 1 1 d . . . . .
C10A C 0.59986(14) 0.69304(19) 0.01022(15) 0.0174(6) Uani 1 1 d . . . . .
H10A H 0.5754 0.6448 -0.0157 0.021 Uiso 1 1 calc R U . . .
C11A C 0.58701(13) 0.77382(18) -0.02629(15) 0.0157(6) Uani 1 1 d . . . . .
C12A C 0.53544(14) 0.7758(2) -0.09576(15) 0.0204(7) Uani 1 1 d . . . . .
H12A H 0.5111 0.7249 -0.1152 0.025 Uiso 1 1 calc R U . . .
C13A C 0.51972(15) 0.8491(2) -0.13561(16) 0.0235(7) Uani 1 1 d . . . . .
H13A H 0.4847 0.8490 -0.1819 0.028 Uiso 1 1 calc R U . . .
C14A C 0.55537(15) 0.9236(2) -0.10789(16) 0.0233(7) Uani 1 1 d . . . . .
H14A H 0.5447 0.9745 -0.1355 0.028 Uiso 1 1 calc R U . . .
C15A C 0.60601(15) 0.92448(19) -0.04074(16) 0.0205(7) Uani 1 1 d . . . . .
H15A H 0.6298 0.9761 -0.0227 0.025 Uiso 1 1 calc R U . . .
C16A C 0.62316(13) 0.85045(19) 0.00161(15) 0.0162(6) Uani 1 1 d . . . . .
C17A C 0.58526(15) 0.5403(2) 0.07659(17) 0.0280(8) Uani 1 1 d . . . . .
H17A H 0.5725 0.5233 0.0277 0.042 Uiso 1 1 calc R U . . .
H17B H 0.5516 0.5771 0.0781 0.042 Uiso 1 1 calc R U . . .
H17C H 0.5906 0.4888 0.1052 0.042 Uiso 1 1 calc R U . . .
C18A C 0.69907(15) 0.5421(2) 0.09023(17) 0.0258(7) Uani 1 1 d . . . . .
H18A H 0.6842 0.5410 0.0392 0.039 Uiso 1 1 calc R U . . .
H18B H 0.7037 0.4830 0.1079 0.039 Uiso 1 1 calc R U . . .
H18C H 0.7410 0.5715 0.1135 0.039 Uiso 1 1 calc R U . . .
C19A C 0.53657(13) 0.7763(2) 0.12067(16) 0.0214(7) Uani 1 1 d . . . . .
H19A H 0.5252 0.7765 0.0699 0.026 Uiso 1 1 calc R U . . .
H19B H 0.5402 0.7154 0.1357 0.026 Uiso 1 1 calc R U . . .
C20A C 0.48067(14) 0.8175(2) 0.12932(18) 0.0321(8) Uani 1 1 d . . . . .
H20A H 0.4936 0.8258 0.1795 0.048 Uiso 1 1 calc R U . . .
H20B H 0.4426 0.7798 0.1087 0.048 Uiso 1 1 calc R U . . .
H20C H 0.4700 0.8732 0.1053 0.048 Uiso 1 1 calc R U . . .
C21A C 0.60090(14) 0.94025(19) 0.14537(16) 0.0223(7) Uani 1 1 d . . . . .
H21A H 0.5869 0.9466 0.0943 0.027 Uiso 1 1 calc R U . . .
H21B H 0.5650 0.9605 0.1547 0.027 Uiso 1 1 calc R U . . .
C22A C 0.66040(16) 0.9972(2) 0.18605(18) 0.0325(8) Uani 1 1 d . . . . .
H22A H 0.6763 0.9886 0.2368 0.049 Uiso 1 1 calc R U . . .
H22B H 0.6484 1.0577 0.1743 0.049 Uiso 1 1 calc R U . . .
H22C H 0.6946 0.9818 0.1731 0.049 Uiso 1 1 calc R U . . .
C23A C 0.63289(14) 0.8259(2) 0.26138(15) 0.0217(7) Uani 1 1 d . . . . .
H23A H 0.6791 0.8409 0.2904 0.026 Uiso 1 1 calc R U . . .
H23B H 0.6067 0.8716 0.2684 0.026 Uiso 1 1 calc R U . . .
C24A C 0.61946(16) 0.7411(2) 0.28909(17) 0.0293(8) Uani 1 1 d . . . . .
H24A H 0.5747 0.7230 0.2589 0.044 Uiso 1 1 calc R U . . .
H24B H 0.6257 0.7493 0.3374 0.044 Uiso 1 1 calc R U . . .
H24C H 0.6494 0.6967 0.2887 0.044 Uiso 1 1 calc R U . . .
C25A C 0.79638(14) 0.69014(19) 0.04695(15) 0.0186(6) Uani 1 1 d . . . . .
H25A H 0.8383 0.6976 0.0458 0.022 Uiso 1 1 calc R U . . .
H25B H 0.7913 0.6282 0.0539 0.022 Uiso 1 1 calc R U . . .
C26A C 0.74209(15) 0.7174(2) -0.02386(16) 0.0258(7) Uani 1 1 d . . . . .
H26A H 0.7001 0.7041 -0.0254 0.039 Uiso 1 1 calc R U . . .
H26B H 0.7461 0.6863 -0.0617 0.039 Uiso 1 1 calc R U . . .
H26C H 0.7450 0.7794 -0.0302 0.039 Uiso 1 1 calc R U . . .
C27A C 0.82139(15) 0.85868(19) 0.11001(17) 0.0236(7) Uani 1 1 d . . . . .
H27A H 0.7834 0.8850 0.0703 0.028 Uiso 1 1 calc R U . . .
H27B H 0.8298 0.8922 0.1528 0.028 Uiso 1 1 calc R U . . .
C28A C 0.88015(16) 0.8691(2) 0.09556(19) 0.0330(9) Uani 1 1 d . . . . .
H28A H 0.9191 0.8474 0.1359 0.050 Uiso 1 1 calc R U . . .
H28B H 0.8860 0.9301 0.0883 0.050 Uiso 1 1 calc R U . . .
H28C H 0.8728 0.8365 0.0532 0.050 Uiso 1 1 calc R U . . .
C29A C 0.87318(14) 0.7096(2) 0.19663(16) 0.0231(7) Uani 1 1 d . . . . .
H29A H 0.9097 0.7164 0.1849 0.028 Uiso 1 1 calc R U . . .
H29B H 0.8825 0.7463 0.2381 0.028 Uiso 1 1 calc R U . . .
C30A C 0.87136(15) 0.6165(2) 0.21725(17) 0.0273(8) Uani 1 1 d . . . . .
H30A H 0.8362 0.6089 0.2303 0.041 Uiso 1 1 calc R U . . .
H30B H 0.9128 0.6016 0.2574 0.041 Uiso 1 1 calc R U . . .
H30C H 0.8638 0.5790 0.1773 0.041 Uiso 1 1 calc R U . . .
Re1B Re 0.80561(2) 0.28960(2) 0.48342(2) 0.01320(3) Uani 1 1 d . . . . .
P1B P 0.87279(3) 0.26652(5) 0.61091(4) 0.01420(15) Uani 1 1 d . . . . .
O1B O 0.85781(9) 0.39619(12) 0.49318(10) 0.0171(4) Uani 1 1 d . . . . .
N1B N 0.86558(11) 0.22417(15) 0.45412(12) 0.0163(5) Uani 1 1 d . . . . .
C1B C 0.89254(13) 0.41251(19) 0.45885(15) 0.0161(6) Uani 1 1 d . . . . .
P2B P 0.73114(5) 0.34001(6) 0.36246(5) 0.0397(3) Uani 1 1 d D . . . .
O2B O 0.73775(9) 0.33797(13) 0.50776(10) 0.0193(5) Uani 1 1 d . . . . .
N2B N 0.76477(11) 0.17019(15) 0.47003(12) 0.0155(5) Uani 1 1 d . . . . .
C2B C 0.90589(14) 0.49889(19) 0.45096(15) 0.0191(6) Uani 1 1 d . . . . .
H2B H 0.8905 0.5430 0.4704 0.023 Uiso 1 1 calc R U . . .
C3B C 0.94082(14) 0.5209(2) 0.41563(16) 0.0235(7) Uani 1 1 d . . . . .
H3B H 0.9478 0.5798 0.4094 0.028 Uiso 1 1 calc R U . . .
C4B C 0.96603(14) 0.4576(2) 0.38893(16) 0.0233(7) Uani 1 1 d . . . . .
H4B H 0.9905 0.4730 0.3650 0.028 Uiso 1 1 calc R U . . .
C5B C 0.95503(14) 0.3728(2) 0.39760(15) 0.0206(7) Uani 1 1 d . . . . .
H5B H 0.9735 0.3297 0.3806 0.025 Uiso 1 1 calc R U . . .
C6B C 0.91727(13) 0.34719(19) 0.43088(15) 0.0166(6) Uani 1 1 d . . . . .
C7B C 0.90645(14) 0.25697(19) 0.43429(15) 0.0175(6) Uani 1 1 d . . . . .
H7B H 0.9308 0.2183 0.4212 0.021 Uiso 1 1 calc R U . . .
C8B C 0.86316(14) 0.12959(19) 0.46042(16) 0.0205(7) Uani 1 1 d . . . . .
H8B1 H 0.8934 0.1117 0.5090 0.025 Uiso 1 1 calc R U . . .
H8B2 H 0.8769 0.1016 0.4278 0.025 Uiso 1 1 calc R U . . .
C9B C 0.79427(14) 0.10087(18) 0.44293(16) 0.0194(7) Uani 1 1 d . . . . .
C10B C 0.71504(14) 0.15040(19) 0.47994(15) 0.0191(6) Uani 1 1 d . . . . .
H10B H 0.6988 0.0934 0.4681 0.023 Uiso 1 1 calc R U . . .
C11B C 0.68192(13) 0.20639(19) 0.50713(15) 0.0178(6) Uani 1 1 d . . . . .
C12B C 0.63265(14) 0.1692(2) 0.51971(16) 0.0243(7) Uani 1 1 d . . . . .
H12B H 0.6221 0.1103 0.5084 0.029 Uiso 1 1 calc R U . . .
C13B C 0.59964(16) 0.2152(2) 0.54761(17) 0.0285(8) Uani 1 1 d . . . . .
H13B H 0.5672 0.1883 0.5563 0.034 Uiso 1 1 calc R U . . .
C14B C 0.61423(15) 0.3019(2) 0.56313(17) 0.0267(7) Uani 1 1 d . . . . .
H14B H 0.5917 0.3341 0.5829 0.032 Uiso 1 1 calc R U . . .
C15B C 0.66049(14) 0.3414(2) 0.55027(16) 0.0232(7) Uani 1 1 d . . . . .
H15B H 0.6693 0.4008 0.5608 0.028 Uiso 1 1 calc R U . . .
C16B C 0.69529(13) 0.29538(19) 0.52157(15) 0.0171(6) Uani 1 1 d . . . . .
C17B C 0.79693(15) 0.01420(19) 0.47734(16) 0.0243(7) Uani 1 1 d . . . . .
H17D H 0.8158 0.0215 0.5285 0.037 Uiso 1 1 calc R U . . .
H17E H 0.8237 -0.0256 0.4662 0.037 Uiso 1 1 calc R U . . .
H17F H 0.7530 -0.0091 0.4595 0.037 Uiso 1 1 calc R U . . .
C18B C 0.75426(15) 0.0923(2) 0.36257(15) 0.0247(7) Uani 1 1 d . . . . .
H18D H 0.7092 0.0786 0.3509 0.037 Uiso 1 1 calc R U . . .
H18E H 0.7724 0.0462 0.3456 0.037 Uiso 1 1 calc R U . . .
H18F H 0.7557 0.1467 0.3401 0.037 Uiso 1 1 calc R U . . .
C19B C 0.95622(13) 0.30644(19) 0.64462(16) 0.0199(7) Uani 1 1 d . . . . .
H19C H 0.9550 0.3657 0.6271 0.024 Uiso 1 1 calc R U . . .
H19D H 0.9762 0.3090 0.6967 0.024 Uiso 1 1 calc R U . . .
C20B C 0.99859(14) 0.2517(2) 0.62345(17) 0.0257(7) Uani 1 1 d . . . . .
H20D H 1.0017 0.1934 0.6423 0.039 Uiso 1 1 calc R U . . .
H20E H 1.0420 0.2771 0.6425 0.039 Uiso 1 1 calc R U . . .
H20F H 0.9795 0.2492 0.5719 0.039 Uiso 1 1 calc R U . . .
C21B C 0.88042(15) 0.15555(19) 0.64241(15) 0.0214(7) Uani 1 1 d . . . . .
H21C H 0.8363 0.1332 0.6291 0.026 Uiso 1 1 calc R U . . .
H21D H 0.8990 0.1206 0.6172 0.026 Uiso 1 1 calc R U . . .
C22B C 0.92158(17) 0.1416(2) 0.72123(16) 0.0335(8) Uani 1 1 d . . . . .
H22D H 0.9659 0.1616 0.7353 0.050 Uiso 1 1 calc R U . . .
H22E H 0.9224 0.0802 0.7320 0.050 Uiso 1 1 calc R U . . .
H22F H 0.9030 0.1739 0.7471 0.050 Uiso 1 1 calc R U . . .
C23B C 0.84209(15) 0.32379(19) 0.66463(15) 0.0204(7) Uani 1 1 d . . . . .
H23C H 0.7984 0.3015 0.6532 0.024 Uiso 1 1 calc R U . . .
H23D H 0.8707 0.3111 0.7149 0.024 Uiso 1 1 calc R U . . .
C24B C 0.83786(16) 0.42170(19) 0.65421(17) 0.0261(7) Uani 1 1 d . . . . .
H24D H 0.8815 0.4452 0.6695 0.039 Uiso 1 1 calc R U . . .
H24E H 0.8186 0.4474 0.6822 0.039 Uiso 1 1 calc R U . . .
H24F H 0.8108 0.4350 0.6043 0.039 Uiso 1 1 calc R U . . .
C25B C 0.7511(3) 0.3752(4) 0.2983(3) 0.0278(18) Uani 0.532(7) 1 d D . P B 1
H25C H 0.7142 0.4082 0.2625 0.033 Uiso 0.532(7) 1 calc R U P B 1
H25D H 0.7888 0.4145 0.3198 0.033 Uiso 0.532(7) 1 calc R U P B 1
C26B C 0.7677(4) 0.3003(5) 0.2618(4) 0.034(2) Uani 0.532(7) 1 d D . P B 1
H1 H 0.8011 0.2640 0.2975 0.051 Uiso 0.532(7) 1 calc R U P B 1
H2 H 0.7838 0.3235 0.2300 0.051 Uiso 0.532(7) 1 calc R U P B 1
H3 H 0.7287 0.2660 0.2347 0.051 Uiso 0.532(7) 1 calc R U P B 1
C27B C 0.65430(15) 0.2870(3) 0.32366(17) 0.0396(10) Uani 1 1 d . . . . .
H27C H 0.6622 0.2252 0.3193 0.048 Uiso 1 1 calc R U . . .
H27D H 0.6357 0.2914 0.3571 0.048 Uiso 1 1 calc R U . . .
C28B C 0.60312(17) 0.3178(3) 0.25216(18) 0.0418(10) Uani 1 1 d . . . . .
H28D H 0.5954 0.3794 0.2545 0.063 Uiso 1 1 calc R U . . .
H28E H 0.5627 0.2860 0.2391 0.063 Uiso 1 1 calc R U . . .
H28F H 0.6183 0.3077 0.2167 0.063 Uiso 1 1 calc R U . . .
C29B C 0.6875(3) 0.4458(4) 0.3764(3) 0.0253(17) Uani 0.543(6) 1 d . . P B 1
H29C H 0.6565 0.4686 0.3297 0.030 Uiso 0.543(6) 1 calc R U P B 1
H29D H 0.6626 0.4294 0.4018 0.030 Uiso 0.543(6) 1 calc R U P B 1
C30B C 0.7355(3) 0.5160(5) 0.4174(4) 0.0220(17) Uani 0.543(6) 1 d . . P B 1
H30D H 0.7594 0.4990 0.4670 0.033 Uiso 0.543(6) 1 calc R U P B 1
H30E H 0.7120 0.5697 0.4138 0.033 Uiso 0.543(6) 1 calc R U P B 1
H30F H 0.7660 0.5246 0.3978 0.033 Uiso 0.543(6) 1 calc R U P B 1
C29C C 0.7333(3) 0.4515(4) 0.3489(3) 0.0193(18) Uani 0.457(6) 1 d . . P B 2
H29E H 0.7775 0.4689 0.3578 0.023 Uiso 0.457(6) 1 calc R U P B 2
H29F H 0.7028 0.4663 0.2996 0.023 Uiso 0.457(6) 1 calc R U P B 2
C30C C 0.7140(5) 0.4988(7) 0.4001(5) 0.028(3) Uiso 0.457(6) 1 d . . P B 2
H30G H 0.6744 0.4730 0.3976 0.041 Uiso 0.457(6) 1 calc R U P B 2
H30H H 0.7062 0.5597 0.3870 0.041 Uiso 0.457(6) 1 calc R U P B 2
H30I H 0.7491 0.4937 0.4483 0.041 Uiso 0.457(6) 1 calc R U P B 2
C26C C 0.7533(4) 0.3647(5) 0.2310(4) 0.042(2) Uani 0.468(7) 1 d . . P B 2
H26D H 0.7084 0.3851 0.2067 0.063 Uiso 0.468(7) 1 calc R U P B 2
H26E H 0.7651 0.3380 0.1968 0.063 Uiso 0.468(7) 1 calc R U P B 2
H26F H 0.7822 0.4134 0.2536 0.063 Uiso 0.468(7) 1 calc R U P B 2
C25C C 0.7598(4) 0.2988(5) 0.2869(4) 0.0159(17) Uani 0.468(7) 1 d . . P B 2
H25E H 0.8058 0.2804 0.3118 0.019 Uiso 0.468(7) 1 calc R U P B 2
H25F H 0.7338 0.2476 0.2627 0.019 Uiso 0.468(7) 1 calc R U P B 2
F1' F 0.46575(14) 0.41044(17) 0.1769(2) 0.0346(11) Uani 0.693(7) 1 d D . P A 2
F2' F 0.4440(2) 0.5178(3) 0.2328(2) 0.0417(12) Uani 0.693(7) 1 d . . P A 2
F3' F 0.4360(2) 0.6104(2) 0.1486(3) 0.0569(14) Uani 0.693(7) 1 d . . P A 2
F4' F 0.45652(18) 0.5037(3) 0.09127(17) 0.0536(16) Uani 0.693(7) 1 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
P1 F2 1.507(8) . ?
P1 F3 1.549(10) . ?
P1 F4' 1.557(3) . ?
P1 F5 1.580(2) . ?
P1 F3' 1.593(4) . ?
P1 F1' 1.593(3) . ?
P1 F6 1.609(2) . ?
P1 F1 1.614(6) . ?
P1 F2' 1.617(3) . ?
P1 F4 1.620(8) . ?
P2 F12 1.565(2) . ?
P2 F8 1.568(2) . ?
P2 F11 1.589(2) . ?
P2 F7 1.5894(19) . ?
P2 F10 1.596(2) . ?
P2 F9 1.5992(19) . ?
Re1A O1A 2.0122(19) . ?
Re1A O2A 2.0164(19) . ?
Re1A N1A 2.016(2) . ?
Re1A N2A 2.049(2) . ?
Re1A P1A 2.4632(7) . ?
Re1A P2A 2.5071(7) . ?
P1A C19A 1.821(3) . ?
P1A C23A 1.827(3) . ?
P1A C21A 1.829(3) . ?
O1A C1A 1.329(3) . ?
N1A C7A 1.312(4) . ?
N1A C8A 1.480(4) . ?
C1A C2A 1.409(4) . ?
C1A C6A 1.414(4) . ?
P2A C27A 1.824(3) . ?
P2A C25A 1.828(3) . ?
P2A C29A 1.833(3) . ?
O2A C16A 1.327(3) . ?
N2A C10A 1.298(4) . ?
N2A C9A 1.518(4) . ?
C2A C3A 1.379(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.393(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.366(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.417(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.433(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.524(4) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C18A 1.523(4) . ?
C9A C17A 1.536(4) . ?
C10A C11A 1.435(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.417(4) . ?
C11A C16A 1.421(4) . ?
C12A C13A 1.368(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.389(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.376(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.404(4) . ?
C15A H15A 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.530(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.532(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.533(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.520(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.536(4) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.519(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
Re1B O1B 2.0058(19) . ?
Re1B O2B 2.0128(18) . ?
Re1B N1B 2.037(2) . ?
Re1B N2B 2.044(2) . ?
Re1B P1B 2.4664(8) . ?
Re1B P2B 2.4870(9) . ?
P1B C21B 1.831(3) . ?
P1B C23B 1.832(3) . ?
P1B C19B 1.836(3) . ?
O1B C1B 1.336(3) . ?
N1B C7B 1.304(3) . ?
N1B C8B 1.480(4) . ?
C1B C2B 1.405(4) . ?
C1B C6B 1.424(4) . ?
P2B C25B 1.721(5) . ?
P2B C29C 1.761(6) . ?
P2B C27B 1.786(4) . ?
P2B C29B 2.022(6) . ?
P2B C25C 2.104(7) . ?
O2B C16B 1.326(3) . ?
N2B C10B 1.300(4) . ?
N2B C9B 1.524(4) . ?
C2B C3B 1.377(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.391(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.372(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.412(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.433(4) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.531(4) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C17B 1.522(4) . ?
C9B C18B 1.538(4) . ?
C10B C11B 1.445(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.410(4) . ?
C11B C16B 1.421(4) . ?
C12B C13B 1.365(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.393(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.368(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.410(4) . ?
C15B H15B 0.9500 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.515(4) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.523(4) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.535(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.544(7) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H1 0.9800 . ?
C26B H2 0.9800 . ?
C26B H3 0.9800 . ?
C27B C28B 1.520(4) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B C30B 1.517(10) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C29C C30C 1.543(12) . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C26C C25C 1.527(10) . ?
C26C H26D 0.9800 . ?
C26C H26E 0.9800 . ?
C26C H26F 0.9800 . ?
C25C H25E 0.9900 . ?
C25C H25F 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
F2 P1 F3 92.5(8) . . ?
F2 P1 F5 81.1(4) . . ?
F3 P1 F5 91.9(5) . . ?
F4' P1 F5 94.43(16) . . ?
F4' P1 F3' 90.5(2) . . ?
F5 P1 F3' 89.69(19) . . ?
F4' P1 F1' 91.9(2) . . ?
F5 P1 F1' 95.57(15) . . ?
F3' P1 F1' 174.0(2) . . ?
F2 P1 F6 99.3(4) . . ?
F3 P1 F6 87.0(5) . . ?
F4' P1 F6 85.88(16) . . ?
F5 P1 F6 178.91(14) . . ?
F3' P1 F6 89.26(19) . . ?
F1' P1 F6 85.46(14) . . ?
F2 P1 F1 95.7(8) . . ?
F3 P1 F1 166.2(7) . . ?
F5 P1 F1 78.5(3) . . ?
F6 P1 F1 102.4(3) . . ?
F4' P1 F2' 173.7(2) . . ?
F5 P1 F2' 91.77(18) . . ?
F3' P1 F2' 88.6(2) . . ?
F1' P1 F2' 88.42(19) . . ?
F6 P1 F2' 87.89(18) . . ?
F2 P1 F4 166.9(5) . . ?
F3 P1 F4 85.7(7) . . ?
F5 P1 F4 86.0(4) . . ?
F6 P1 F4 93.5(4) . . ?
F1 P1 F4 83.8(5) . . ?
F12 P2 F8 91.24(15) . . ?
F12 P2 F11 179.12(15) . . ?
F8 P2 F11 89.64(15) . . ?
F12 P2 F7 90.03(13) . . ?
F8 P2 F7 89.56(11) . . ?
F11 P2 F7 90.07(13) . . ?
F12 P2 F10 90.34(14) . . ?
F8 P2 F10 178.36(15) . . ?
F11 P2 F10 88.79(15) . . ?
F7 P2 F10 90.91(11) . . ?
F12 P2 F9 90.79(12) . . ?
F8 P2 F9 91.68(11) . . ?
F11 P2 F9 89.09(13) . . ?
F7 P2 F9 178.50(12) . . ?
F10 P2 F9 87.82(11) . . ?
O1A Re1A O2A 98.83(8) . . ?
O1A Re1A N1A 89.33(9) . . ?
O2A Re1A N1A 171.40(9) . . ?
O1A Re1A N2A 171.25(9) . . ?
O2A Re1A N2A 89.92(9) . . ?
N1A Re1A N2A 81.92(10) . . ?
O1A Re1A P1A 88.29(6) . . ?
O2A Re1A P1A 86.62(6) . . ?
N1A Re1A P1A 90.93(7) . . ?
N2A Re1A P1A 92.08(6) . . ?
O1A Re1A P2A 81.60(6) . . ?
O2A Re1A P2A 85.24(6) . . ?
N1A Re1A P2A 98.73(7) . . ?
N2A Re1A P2A 99.42(6) . . ?
P1A Re1A P2A 165.88(3) . . ?
C19A P1A C23A 105.86(14) . . ?
C19A P1A C21A 104.11(14) . . ?
C23A P1A C21A 102.78(14) . . ?
C19A P1A Re1A 115.91(9) . . ?
C23A P1A Re1A 115.71(10) . . ?
C21A P1A Re1A 111.08(10) . . ?
C1A O1A Re1A 129.04(18) . . ?
C7A N1A C8A 117.8(2) . . ?
C7A N1A Re1A 127.7(2) . . ?
C8A N1A Re1A 113.94(18) . . ?
O1A C1A C2A 117.3(3) . . ?
O1A C1A C6A 123.9(3) . . ?
C2A C1A C6A 118.8(3) . . ?
C27A P2A C25A 104.17(14) . . ?
C27A P2A C29A 103.10(15) . . ?
C25A P2A C29A 103.48(14) . . ?
C27A P2A Re1A 104.23(10) . . ?
C25A P2A Re1A 123.25(10) . . ?
C29A P2A Re1A 116.28(10) . . ?
C16A O2A Re1A 127.77(18) . . ?
C10A N2A C9A 119.4(2) . . ?
C10A N2A Re1A 126.3(2) . . ?
C9A N2A Re1A 114.31(18) . . ?
C3A C2A C1A 120.9(3) . . ?
C3A C2A H2A 119.5 . . ?
C1A C2A H2A 119.5 . . ?
C2A C3A C4A 120.8(3) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 119.0(3) . . ?
C5A C4A H4A 120.5 . . ?
C3A C4A H4A 120.5 . . ?
C4A C5A C6A 122.3(3) . . ?
C4A C5A H5A 118.8 . . ?
C6A C5A H5A 118.8 . . ?
C1A C6A C5A 118.1(3) . . ?
C1A C6A C7A 124.1(3) . . ?
C5A C6A C7A 117.7(3) . . ?
N1A C7A C6A 125.7(3) . . ?
N1A C7A H7A 117.1 . . ?
C6A C7A H7A 117.1 . . ?
N1A C8A C9A 111.7(2) . . ?
N1A C8A H8A1 109.3 . . ?
C9A C8A H8A1 109.3 . . ?
N1A C8A H8A2 109.3 . . ?
C9A C8A H8A2 109.3 . . ?
H8A1 C8A H8A2 107.9 . . ?
N2A C9A C18A 108.1(2) . . ?
N2A C9A C8A 107.0(2) . . ?
C18A C9A C8A 110.7(3) . . ?
N2A C9A C17A 112.5(2) . . ?
C18A C9A C17A 110.8(3) . . ?
C8A C9A C17A 107.7(2) . . ?
N2A C10A C11A 126.1(3) . . ?
N2A C10A H10A 117.0 . . ?
C11A C10A H10A 117.0 . . ?
C12A C11A C16A 118.3(3) . . ?
C12A C11A C10A 117.0(3) . . ?
C16A C11A C10A 124.7(3) . . ?
C13A C12A C11A 121.8(3) . . ?
C13A C12A H12A 119.1 . . ?
C11A C12A H12A 119.1 . . ?
C12A C13A C14A 119.5(3) . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A H13A 120.3 . . ?
C15A C14A C13A 120.7(3) . . ?
C15A C14A H14A 119.7 . . ?
C13A C14A H14A 119.7 . . ?
C14A C15A C16A 121.2(3) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
O2A C16A C15A 117.5(3) . . ?
O2A C16A C11A 124.0(3) . . ?
C15A C16A C11A 118.6(3) . . ?
C9A C17A H17A 109.5 . . ?
C9A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C9A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C9A C18A H18A 109.5 . . ?
C9A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C9A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20A C19A P1A 116.4(2) . . ?
C20A C19A H19A 108.2 . . ?
P1A C19A H19A 108.2 . . ?
C20A C19A H19B 108.2 . . ?
P1A C19A H19B 108.2 . . ?
H19A C19A H19B 107.3 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C22A C21A P1A 113.3(2) . . ?
C22A C21A H21A 108.9 . . ?
P1A C21A H21A 108.9 . . ?
C22A C21A H21B 108.9 . . ?
P1A C21A H21B 108.9 . . ?
H21A C21A H21B 107.7 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A P1A 116.0(2) . . ?
C24A C23A H23A 108.3 . . ?
P1A C23A H23A 108.3 . . ?
C24A C23A H23B 108.3 . . ?
P1A C23A H23B 108.3 . . ?
H23A C23A H23B 107.4 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A P2A 114.4(2) . . ?
C26A C25A H25A 108.7 . . ?
P2A C25A H25A 108.7 . . ?
C26A C25A H25B 108.7 . . ?
P2A C25A H25B 108.7 . . ?
H25A C25A H25B 107.6 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C28A C27A P2A 117.4(2) . . ?
C28A C27A H27A 108.0 . . ?
P2A C27A H27A 108.0 . . ?
C28A C27A H27B 108.0 . . ?
P2A C27A H27B 108.0 . . ?
H27A C27A H27B 107.2 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C30A C29A P2A 115.8(2) . . ?
C30A C29A H29A 108.3 . . ?
P2A C29A H29A 108.3 . . ?
C30A C29A H29B 108.3 . . ?
P2A C29A H29B 108.3 . . ?
H29A C29A H29B 107.4 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O1B Re1B O2B 99.77(8) . . ?
O1B Re1B N1B 88.90(8) . . ?
O2B Re1B N1B 171.19(9) . . ?
O1B Re1B N2B 169.69(8) . . ?
O2B Re1B N2B 90.52(9) . . ?
N1B Re1B N2B 80.83(9) . . ?
O1B Re1B P1B 87.60(6) . . ?
O2B Re1B P1B 86.84(6) . . ?
N1B Re1B P1B 95.13(7) . . ?
N2B Re1B P1B 92.36(7) . . ?
O1B Re1B P2B 87.00(6) . . ?
O2B Re1B P2B 84.01(6) . . ?
N1B Re1B P2B 94.99(7) . . ?
N2B Re1B P2B 94.78(7) . . ?
P1B Re1B P2B 168.43(3) . . ?
C21B P1B C23B 103.22(13) . . ?
C21B P1B C19B 105.47(14) . . ?
C23B P1B C19B 103.35(14) . . ?
C21B P1B Re1B 116.64(10) . . ?
C23B P1B Re1B 112.87(10) . . ?
C19B P1B Re1B 113.89(10) . . ?
C1B O1B Re1B 125.84(18) . . ?
C7B N1B C8B 118.8(2) . . ?
C7B N1B Re1B 127.0(2) . . ?
C8B N1B Re1B 114.14(17) . . ?
O1B C1B C2B 117.9(3) . . ?
O1B C1B C6B 123.5(3) . . ?
C2B C1B C6B 118.6(3) . . ?
C25B P2B C27B 110.5(2) . . ?
C29C P2B C27B 118.4(3) . . ?
C25B P2B C29B 101.0(3) . . ?
C27B P2B C29B 89.1(2) . . ?
C29C P2B C25C 97.6(3) . . ?
C27B P2B C25C 95.8(3) . . ?
C25B P2B Re1B 127.9(2) . . ?
C29C P2B Re1B 114.9(2) . . ?
C27B P2B Re1B 114.11(12) . . ?
C29B P2B Re1B 105.12(17) . . ?
C25C P2B Re1B 112.7(2) . . ?
C16B O2B Re1B 128.09(18) . . ?
C10B N2B C9B 118.6(2) . . ?
C10B N2B Re1B 125.5(2) . . ?
C9B N2B Re1B 115.86(17) . . ?
C3B C2B C1B 121.3(3) . . ?
C3B C2B H2B 119.4 . . ?
C1B C2B H2B 119.4 . . ?
C2B C3B C4B 120.7(3) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B H3B 119.7 . . ?
C5B C4B C3B 119.1(3) . . ?
C5B C4B H4B 120.5 . . ?
C3B C4B H4B 120.5 . . ?
C4B C5B C6B 122.3(3) . . ?
C4B C5B H5B 118.9 . . ?
C6B C5B H5B 118.9 . . ?
C5B C6B C1B 118.0(3) . . ?
C5B C6B C7B 117.7(3) . . ?
C1B C6B C7B 124.3(3) . . ?
N1B C7B C6B 124.7(3) . . ?
N1B C7B H7B 117.7 . . ?
C6B C7B H7B 117.7 . . ?
N1B C8B C9B 110.3(2) . . ?
N1B C8B H8B1 109.6 . . ?
C9B C8B H8B1 109.6 . . ?
N1B C8B H8B2 109.6 . . ?
C9B C8B H8B2 109.6 . . ?
H8B1 C8B H8B2 108.1 . . ?
C17B C9B N2B 111.7(2) . . ?
C17B C9B C8B 109.4(2) . . ?
N2B C9B C8B 107.4(2) . . ?
C17B C9B C18B 109.4(3) . . ?
N2B C9B C18B 109.7(2) . . ?
C8B C9B C18B 109.2(2) . . ?
N2B C10B C11B 126.5(3) . . ?
N2B C10B H10B 116.7 . . ?
C11B C10B H10B 116.7 . . ?
C12B C11B C16B 118.2(3) . . ?
C12B C11B C10B 117.0(3) . . ?
C16B C11B C10B 124.8(3) . . ?
C13B C12B C11B 122.1(3) . . ?
C13B C12B H12B 118.9 . . ?
C11B C12B H12B 118.9 . . ?
C12B C13B C14B 119.1(3) . . ?
C12B C13B H13B 120.4 . . ?
C14B C13B H13B 120.4 . . ?
C15B C14B C13B 121.0(3) . . ?
C15B C14B H14B 119.5 . . ?
C13B C14B H14B 119.5 . . ?
C14B C15B C16B 121.0(3) . . ?
C14B C15B H15B 119.5 . . ?
C16B C15B H15B 119.5 . . ?
O2B C16B C15B 118.2(3) . . ?
O2B C16B C11B 123.3(3) . . ?
C15B C16B C11B 118.5(3) . . ?
C9B C17B H17D 109.5 . . ?
C9B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C9B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C9B C18B H18D 109.5 . . ?
C9B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C9B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B C19B P1B 113.8(2) . . ?
C20B C19B H19C 108.8 . . ?
P1B C19B H19C 108.8 . . ?
C20B C19B H19D 108.8 . . ?
P1B C19B H19D 108.8 . . ?
H19C C19B H19D 107.7 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B P1B 116.5(2) . . ?
C22B C21B H21C 108.2 . . ?
P1B C21B H21C 108.2 . . ?
C22B C21B H21D 108.2 . . ?
P1B C21B H21D 108.2 . . ?
H21C C21B H21D 107.3 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B P1B 114.1(2) . . ?
C24B C23B H23C 108.7 . . ?
P1B C23B H23C 108.7 . . ?
C24B C23B H23D 108.7 . . ?
P1B C23B H23D 108.7 . . ?
H23C C23B H23D 107.6 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B P2B 112.3(4) . . ?
C26B C25B H25C 109.1 . . ?
P2B C25B H25C 109.1 . . ?
C26B C25B H25D 109.1 . . ?
P2B C25B H25D 109.1 . . ?
H25C C25B H25D 107.9 . . ?
C25B C26B H1 109.5 . . ?
C25B C26B H2 109.5 . . ?
H1 C26B H2 109.5 . . ?
C25B C26B H3 109.5 . . ?
H1 C26B H3 109.5 . . ?
H2 C26B H3 109.5 . . ?
C28B C27B P2B 118.4(3) . . ?
C28B C27B H27C 107.7 . . ?
P2B C27B H27C 107.7 . . ?
C28B C27B H27D 107.7 . . ?
P2B C27B H27D 107.7 . . ?
H27C C27B H27D 107.1 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30B C29B P2B 112.7(4) . . ?
C30B C29B H29C 109.0 . . ?
P2B C29B H29C 109.0 . . ?
C30B C29B H29D 109.0 . . ?
P2B C29B H29D 109.0 . . ?
H29C C29B H29D 107.8 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C30C C29C P2B 108.3(6) . . ?
C30C C29C H29E 110.0 . . ?
P2B C29C H29E 110.0 . . ?
C30C C29C H29F 110.0 . . ?
P2B C29C H29F 110.0 . . ?
H29E C29C H29F 108.4 . . ?
C29C C30C H30G 109.5 . . ?
C29C C30C H30H 109.5 . . ?
H30G C30C H30H 109.5 . . ?
C29C C30C H30I 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C25C C26C H26D 109.5 . . ?
C25C C26C H26E 109.5 . . ?
H26D C26C H26E 109.5 . . ?
C25C C26C H26F 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 109.5 . . ?
C26C C25C P2B 116.1(5) . . ?
C26C C25C H25E 108.3 . . ?
P2B C25C H25E 108.3 . . ?
C26C C25C H25F 108.3 . . ?
P2B C25C H25F 108.3 . . ?
H25E C25C H25F 107.4 . . ?

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
Re1A O1A C1A C2A 174.82(18) . . . . ?
Re1A O1A C1A C6A -5.0(4) . . . . ?
O1A C1A C2A C3A 179.2(2) . . . . ?
C6A C1A C2A C3A -0.9(4) . . . . ?
C1A C2A C3A C4A -1.1(4) . . . . ?
C2A C3A C4A C5A 1.9(4) . . . . ?
C3A C4A C5A C6A -0.7(4) . . . . ?
O1A C1A C6A C5A -178.1(2) . . . . ?
C2A C1A C6A C5A 2.1(4) . . . . ?
O1A C1A C6A C7A 0.6(4) . . . . ?
C2A C1A C6A C7A -179.2(3) . . . . ?
C4A C5A C6A C1A -1.3(4) . . . . ?
C4A C5A C6A C7A 179.9(3) . . . . ?
C8A N1A C7A C6A -172.3(3) . . . . ?
Re1A N1A C7A C6A -1.8(4) . . . . ?
C1A C6A C7A N1A 2.9(5) . . . . ?
C5A C6A C7A N1A -178.4(3) . . . . ?
C7A N1A C8A C9A -158.4(3) . . . . ?
Re1A N1A C8A C9A 29.8(3) . . . . ?
C10A N2A C9A C18A 87.3(3) . . . . ?
Re1A N2A C9A C18A -91.4(2) . . . . ?
C10A N2A C9A C8A -153.4(2) . . . . ?
Re1A N2A C9A C8A 27.9(3) . . . . ?
C10A N2A C9A C17A -35.3(4) . . . . ?
Re1A N2A C9A C17A 146.0(2) . . . . ?
N1A C8A C9A N2A -36.2(3) . . . . ?
N1A C8A C9A C18A 81.3(3) . . . . ?
N1A C8A C9A C17A -157.4(2) . . . . ?
C9A N2A C10A C11A -179.6(2) . . . . ?
Re1A N2A C10A C11A -1.0(4) . . . . ?
N2A C10A C11A C12A -175.0(3) . . . . ?
N2A C10A C11A C16A 6.6(4) . . . . ?
C16A C11A C12A C13A -0.5(4) . . . . ?
C10A C11A C12A C13A -179.0(3) . . . . ?
C11A C12A C13A C14A 0.6(4) . . . . ?
C12A C13A C14A C15A -0.3(4) . . . . ?
C13A C14A C15A C16A 0.0(4) . . . . ?
Re1A O2A C16A C15A 170.20(18) . . . . ?
Re1A O2A C16A C11A -11.0(4) . . . . ?
C14A C15A C16A O2A 178.9(2) . . . . ?
C14A C15A C16A C11A 0.0(4) . . . . ?
C12A C11A C16A O2A -178.6(2) . . . . ?
C10A C11A C16A O2A -0.2(4) . . . . ?
C12A C11A C16A C15A 0.2(4) . . . . ?
C10A C11A C16A C15A 178.6(3) . . . . ?
C23A P1A C19A C20A 56.8(3) . . . . ?
C21A P1A C19A C20A -51.1(3) . . . . ?
Re1A P1A C19A C20A -173.4(2) . . . . ?
C19A P1A C21A C22A 174.3(2) . . . . ?
C23A P1A C21A C22A 64.1(2) . . . . ?
Re1A P1A C21A C22A -60.3(2) . . . . ?
C19A P1A C23A C24A 46.0(3) . . . . ?
C21A P1A C23A C24A 155.0(2) . . . . ?
Re1A P1A C23A C24A -83.8(2) . . . . ?
C27A P2A C25A C26A -67.1(2) . . . . ?
C29A P2A C25A C26A -174.6(2) . . . . ?
Re1A P2A C25A C26A 50.8(3) . . . . ?
C25A P2A C27A C28A -49.9(3) . . . . ?
C29A P2A C27A C28A 57.9(3) . . . . ?
Re1A P2A C27A C28A 179.8(2) . . . . ?
C27A P2A C29A C30A -176.5(2) . . . . ?
C25A P2A C29A C30A -68.2(2) . . . . ?
Re1A P2A C29A C30A 70.1(2) . . . . ?
Re1B O1B C1B C2B 156.8(2) . . . . ?
Re1B O1B C1B C6B -24.1(4) . . . . ?
O1B C1B C2B C3B -179.3(3) . . . . ?
C6B C1B C2B C3B 1.5(4) . . . . ?
C1B C2B C3B C4B -2.4(5) . . . . ?
C2B C3B C4B C5B 0.7(5) . . . . ?
C3B C4B C5B C6B 2.0(5) . . . . ?
C4B C5B C6B C1B -2.8(4) . . . . ?
C4B C5B C6B C7B 177.2(3) . . . . ?
O1B C1B C6B C5B -178.1(3) . . . . ?
C2B C1B C6B C5B 1.1(4) . . . . ?
O1B C1B C6B C7B 1.9(5) . . . . ?
C2B C1B C6B C7B -179.0(3) . . . . ?
C8B N1B C7B C6B -175.3(3) . . . . ?
Re1B N1B C7B C6B 1.2(4) . . . . ?
C5B C6B C7B N1B -169.9(3) . . . . ?
C1B C6B C7B N1B 10.2(5) . . . . ?
C7B N1B C8B C9B -148.2(3) . . . . ?
Re1B N1B C8B C9B 34.8(3) . . . . ?
C10B N2B C9B C17B -40.4(3) . . . . ?
Re1B N2B C9B C17B 142.3(2) . . . . ?
C10B N2B C9B C8B -160.4(2) . . . . ?
Re1B N2B C9B C8B 22.3(3) . . . . ?
C10B N2B C9B C18B 81.0(3) . . . . ?
Re1B N2B C9B C18B -96.3(2) . . . . ?
N1B C8B C9B C17B -156.8(2) . . . . ?
N1B C8B C9B N2B -35.4(3) . . . . ?
N1B C8B C9B C18B 83.5(3) . . . . ?
C9B N2B C10B C11B 178.1(3) . . . . ?
Re1B N2B C10B C11B -4.9(4) . . . . ?
N2B C10B C11B C12B -174.3(3) . . . . ?
N2B C10B C11B C16B 6.0(5) . . . . ?
C16B C11B C12B C13B -2.6(4) . . . . ?
C10B C11B C12B C13B 177.7(3) . . . . ?
C11B C12B C13B C14B 1.1(5) . . . . ?
C12B C13B C14B C15B 0.6(5) . . . . ?
C13B C14B C15B C16B -0.6(5) . . . . ?
Re1B O2B C16B C15B 168.2(2) . . . . ?
Re1B O2B C16B C11B -13.6(4) . . . . ?
C14B C15B C16B O2B 177.4(3) . . . . ?
C14B C15B C16B C11B -0.9(4) . . . . ?
C12B C11B C16B O2B -175.8(3) . . . . ?
C10B C11B C16B O2B 3.9(4) . . . . ?
C12B C11B C16B C15B 2.4(4) . . . . ?
C10B C11B C16B C15B -177.9(3) . . . . ?
C21B P1B C19B C20B 55.9(3) . . . . ?
C23B P1B C19B C20B 163.9(2) . . . . ?
Re1B P1B C19B C20B -73.3(2) . . . . ?
C23B P1B C21B C22B -55.3(3) . . . . ?
C19B P1B C21B C22B 52.9(3) . . . . ?
Re1B P1B C21B C22B -179.6(2) . . . . ?
C21B P1B C23B C24B 173.9(2) . . . . ?
C19B P1B C23B C24B 64.2(2) . . . . ?
Re1B P1B C23B C24B -59.3(2) . . . . ?
C27B P2B C25B C26B -70.5(5) . . . . ?
C29B P2B C25B C26B -163.7(5) . . . . ?
Re1B P2B C25B C26B 77.1(6) . . . . ?
C25B P2B C27B C28B -32.4(4) . . . . ?
C29C P2B C27B C28B 35.1(4) . . . . ?
C29B P2B C27B C28B 69.0(3) . . . . ?
C25C P2B C27B C28B -66.7(4) . . . . ?
Re1B P2B C27B C28B 175.2(2) . . . . ?
C27B P2B C29C C30C 79.6(5) . . . . ?
C25C P2B C29C C30C -179.6(5) . . . . ?
Re1B P2B C29C C30C -60.2(6) . . . . ?

_refine_diff_density_max         1.415
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.116

_diffrn_standards_decay_%        0.0

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Water'
####################################################################### 
# 
# 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_JEB288b
_database_code_depnum_ccdc_archive 'CCDC 1910616'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'cis-[ReO(PEtPh2) (sal2ibn)][PF6]'
_chemical_formula_moiety         'C32 H33 N2 O3 P1 Re, F6 P'
_chemical_formula_sum            'C32 H33 F6 N2 O3 P2 Re'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         855.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_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'

_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.
;

_cell_length_a                   9.3266(11)
_cell_length_b                   19.497(2)
_cell_length_c                   17.659(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.463(2)
_cell_angle_gamma                90
_cell_volume                     3201.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    3.967
_shelx_estimated_absorpt_T_min   0.268
_shelx_estimated_absorpt_T_max   0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62657
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.388
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7990
_reflns_number_gt                7773
_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       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.0004P)²+5.6830P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7990
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0424
_refine_ls_wR_factor_gt          0.0421
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_restrained_S_all      1.350
_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
Re1 Re 0.84528(2) 0.46525(2) 0.81784(2) 0.01205(3) Uani 1 1 d . . . . .
P1 P 0.81866(6) 0.55116(3) 0.71370(3) 0.01276(11) Uani 1 1 d . . . . .
F1 F 0.85584(17) 0.67338(9) 0.49278(9) 0.0285(3) Uani 1 1 d . . . . .
O1 O 0.64277(17) 0.44064(8) 0.78365(9) 0.0141(3) Uani 1 1 d . . . . .
N1 N 0.8845(2) 0.37626(10) 0.75729(11) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.5885(2) 0.41581(11) 0.71676(13) 0.0142(4) Uani 1 1 d . . . . .
F2 F 1.0672(2) 0.76979(9) 0.40402(10) 0.0383(4) Uani 1 1 d . . . . .
O2 O 0.75372(18) 0.52986(8) 0.88757(9) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.86862(19) 0.39019(10) 0.90317(11) 0.0130(4) Uani 1 1 d . . . . .
C2 C 0.4462(2) 0.43152(12) 0.69050(14) 0.0172(4) Uani 1 1 d . . . . .
H2 H 0.3892 0.4597 0.7202 0.021 Uiso 1 1 calc R U . . .
P2 P 0.96060(7) 0.72177(3) 0.44840(4) 0.02004(13) Uani 1 1 d . . . . .
F3 F 0.8340(3) 0.77593(12) 0.43380(14) 0.0611(7) Uani 1 1 d . . . . .
O3 O 1.02071(18) 0.48841(9) 0.82330(10) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.3891(3) 0.40614(13) 0.62188(14) 0.0195(5) Uani 1 1 d . . . . .
H3 H 0.2934 0.4179 0.6043 0.023 Uiso 1 1 calc R U . . .
F4 F 0.9089(2) 0.68532(10) 0.36987(10) 0.0391(4) Uani 1 1 d . . . . .
C4 C 0.4694(3) 0.36343(13) 0.57753(14) 0.0204(5) Uani 1 1 d . . . . .
H4 H 0.4290 0.3468 0.5300 0.025 Uiso 1 1 calc R U . . .
F5 F 1.0848(2) 0.66640(12) 0.46070(14) 0.0556(6) Uani 1 1 d . . . . .
C5 C 0.6075(3) 0.34567(13) 0.60346(14) 0.0186(5) Uani 1 1 d . . . . .
H5 H 0.6611 0.3154 0.5743 0.022 Uiso 1 1 calc R U . . .
F6 F 1.0102(3) 0.75950(13) 0.52543(11) 0.0674(8) Uani 1 1 d . . . . .
C6 C 0.6703(2) 0.37185(12) 0.67276(13) 0.0151(4) Uani 1 1 d . . . . .
C7 C 0.8059(2) 0.34564(12) 0.70416(13) 0.0149(4) Uani 1 1 d . . . . .
H7 H 0.8396 0.3036 0.6849 0.018 Uiso 1 1 calc R U . . .
C8 C 0.9961(2) 0.33700(12) 0.80228(13) 0.0151(4) Uani 1 1 d . . . . .
H8A H 1.0871 0.3634 0.8078 0.018 Uiso 1 1 calc R U . . .
H8B H 1.0145 0.2929 0.7770 0.018 Uiso 1 1 calc R U . . .
C9 C 0.9389(2) 0.32400(12) 0.88127(13) 0.0152(4) Uani 1 1 d . . . . .
C10 C 0.8256(2) 0.39711(12) 0.97042(13) 0.0157(4) Uani 1 1 d . . . . .
H10 H 0.8418 0.3593 1.0040 0.019 Uiso 1 1 calc R U . . .
C11 C 0.7557(2) 0.45596(12) 0.99988(13) 0.0164(4) Uani 1 1 d . . . . .
C12 C 0.7111(3) 0.44936(13) 1.07446(13) 0.0198(5) Uani 1 1 d . . . . .
H12 H 0.7328 0.4084 1.1021 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6372(3) 0.50084(14) 1.10779(14) 0.0224(5) Uani 1 1 d . . . . .
H13 H 0.6070 0.4952 1.1576 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6073(3) 0.56127(14) 1.06764(14) 0.0211(5) Uani 1 1 d . . . . .
H14 H 0.5568 0.5971 1.0905 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6501(3) 0.57005(13) 0.99493(14) 0.0190(5) Uani 1 1 d . . . . .
H15 H 0.6298 0.6120 0.9689 0.023 Uiso 1 1 calc R U . . .
C16 C 0.7232(2) 0.51764(12) 0.95920(13) 0.0153(4) Uani 1 1 d . . . . .
C17 C 1.0658(3) 0.30595(13) 0.93780(14) 0.0218(5) Uani 1 1 d . . . . .
H17A H 1.1304 0.3455 0.9443 0.033 Uiso 1 1 calc R U . . .
H17B H 1.1182 0.2669 0.9185 0.033 Uiso 1 1 calc R U . . .
H17C H 1.0302 0.2939 0.9868 0.033 Uiso 1 1 calc R U . . .
C18 C 0.8256(3) 0.26760(12) 0.87597(15) 0.0207(5) Uani 1 1 d . . . . .
H18A H 0.7864 0.2618 0.9255 0.031 Uiso 1 1 calc R U . . .
H18B H 0.8695 0.2245 0.8611 0.031 Uiso 1 1 calc R U . . .
H18C H 0.7479 0.2802 0.8379 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8770(3) 0.52160(12) 0.62244(13) 0.0170(4) Uani 1 1 d . . . . .
H19A H 0.8150 0.4830 0.6039 0.020 Uiso 1 1 calc R U . . .
H19B H 0.8640 0.5593 0.5850 0.020 Uiso 1 1 calc R U . . .
C20 C 1.0339(3) 0.49833(14) 0.62734(15) 0.0239(5) Uani 1 1 d . . . . .
H20A H 1.0963 0.5367 0.6443 0.036 Uiso 1 1 calc R U . . .
H20B H 1.0589 0.4830 0.5772 0.036 Uiso 1 1 calc R U . . .
H20C H 1.0473 0.4604 0.6636 0.036 Uiso 1 1 calc R U . . .
C21 C 0.9244(2) 0.62788(12) 0.73704(13) 0.0156(4) Uani 1 1 d . . . . .
C22 C 0.9647(3) 0.64420(13) 0.81282(15) 0.0263(6) Uani 1 1 d . . . . .
H22 H 0.9365 0.6152 0.8523 0.032 Uiso 1 1 calc R U . . .
C23 C 1.0452(3) 0.70233(14) 0.83063(16) 0.0305(6) Uani 1 1 d . . . . .
H23 H 1.0722 0.7129 0.8823 0.037 Uiso 1 1 calc R U . . .
C24 C 1.0870(3) 0.74541(13) 0.77388(15) 0.0223(5) Uani 1 1 d . . . . .
H24 H 1.1437 0.7849 0.7865 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0455(3) 0.73047(13) 0.69873(15) 0.0204(5) Uani 1 1 d . . . . .
H25 H 1.0723 0.7603 0.6597 0.025 Uiso 1 1 calc R U . . .
C26 C 0.9649(2) 0.67201(12) 0.68016(13) 0.0169(4) Uani 1 1 d . . . . .
H26 H 0.9371 0.6620 0.6284 0.020 Uiso 1 1 calc R U . . .
C27 C 0.6359(2) 0.58282(12) 0.69330(13) 0.0154(4) Uani 1 1 d . . . . .
C28 C 0.5694(3) 0.61441(13) 0.75287(15) 0.0218(5) Uani 1 1 d . . . . .
H28 H 0.6195 0.6187 0.8016 0.026 Uiso 1 1 calc R U . . .
C29 C 0.4304(3) 0.63937(14) 0.74028(17) 0.0276(6) Uani 1 1 d . . . . .
H29 H 0.3852 0.6610 0.7804 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3572(3) 0.63276(14) 0.66922(18) 0.0286(6) Uani 1 1 d . . . . .
H30 H 0.2618 0.6497 0.6608 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4228(3) 0.60143(14) 0.61014(17) 0.0265(6) Uani 1 1 d . . . . .
H31 H 0.3723 0.5970 0.5616 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5624(3) 0.57660(13) 0.62221(15) 0.0198(5) Uani 1 1 d . . . . .
H32 H 0.6075 0.5554 0.5818 0.024 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 O3 1.6929(17) . ?
Re1 O1 1.9961(16) . ?
Re1 O2 1.9990(16) . ?
Re1 N1 2.0852(19) . ?
Re1 N2 2.0997(19) . ?
Re1 P1 2.4856(6) . ?
P1 C21 1.822(2) . ?
P1 C27 1.822(2) . ?
P1 C19 1.833(2) . ?
F1 P2 1.6057(16) . ?
O1 C1 1.339(3) . ?
N1 C7 1.291(3) . ?
N1 C8 1.474(3) . ?
C1 C2 1.405(3) . ?
C1 C6 1.419(3) . ?
F2 P2 1.6126(17) . ?
O2 C16 1.340(3) . ?
N2 C10 1.290(3) . ?
N2 C9 1.511(3) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
P2 F6 1.5834(19) . ?
P2 F5 1.586(2) . ?
P2 F3 1.590(2) . ?
P2 F4 1.5989(18) . ?
C3 C4 1.399(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.435(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.553(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C18 1.523(3) . ?
C9 C17 1.529(3) . ?
C10 C11 1.437(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.418(3) . ?
C11 C16 1.421(3) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(3) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.529(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.396(3) . ?
C21 C22 1.398(3) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.388(3) . ?
C27 C28 1.404(3) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

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 Re1 O1 165.68(7) . . ?
O3 Re1 O2 104.72(8) . . ?
O1 Re1 O2 84.16(7) . . ?
O3 Re1 N1 92.51(8) . . ?
O1 Re1 N1 81.06(7) . . ?
O2 Re1 N1 160.15(7) . . ?
O3 Re1 N2 95.69(8) . . ?
O1 Re1 N2 95.30(7) . . ?
O2 Re1 N2 91.29(7) . . ?
N1 Re1 N2 77.03(7) . . ?
O3 Re1 P1 84.43(6) . . ?
O1 Re1 P1 84.29(5) . . ?
O2 Re1 P1 90.47(5) . . ?
N1 Re1 P1 101.11(5) . . ?
N2 Re1 P1 178.15(5) . . ?
C21 P1 C27 104.38(11) . . ?
C21 P1 C19 105.34(11) . . ?
C27 P1 C19 105.64(11) . . ?
C21 P1 Re1 111.40(8) . . ?
C27 P1 Re1 114.37(7) . . ?
C19 P1 Re1 114.78(8) . . ?
C1 O1 Re1 129.62(14) . . ?
C7 N1 C8 119.27(19) . . ?
C7 N1 Re1 130.16(16) . . ?
C8 N1 Re1 107.49(14) . . ?
O1 C1 C2 119.7(2) . . ?
O1 C1 C6 121.3(2) . . ?
C2 C1 C6 119.0(2) . . ?
C16 O2 Re1 127.03(15) . . ?
C10 N2 C9 119.81(19) . . ?
C10 N2 Re1 124.44(16) . . ?
C9 N2 Re1 115.74(14) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
F6 P2 F5 92.13(15) . . ?
F6 P2 F3 89.68(15) . . ?
F5 P2 F3 178.17(15) . . ?
F6 P2 F4 178.66(14) . . ?
F5 P2 F4 89.07(13) . . ?
F3 P2 F4 89.12(13) . . ?
F6 P2 F1 90.10(10) . . ?
F5 P2 F1 89.93(10) . . ?
F3 P2 F1 89.82(11) . . ?
F4 P2 F1 90.47(9) . . ?
F6 P2 F2 89.88(10) . . ?
F5 P2 F2 89.45(11) . . ?
F3 P2 F2 90.80(12) . . ?
F4 P2 F2 89.56(9) . . ?
F1 P2 F2 179.38(11) . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 120.0(2) . . ?
C1 C6 C7 119.9(2) . . ?
N1 C7 C6 123.3(2) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N1 C8 C9 106.92(17) . . ?
N1 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
N1 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
N2 C9 C18 108.66(18) . . ?
N2 C9 C17 111.01(19) . . ?
C18 C9 C17 111.8(2) . . ?
N2 C9 C8 106.07(18) . . ?
C18 C9 C8 110.38(19) . . ?
C17 C9 C8 108.72(19) . . ?
N2 C10 C11 126.8(2) . . ?
N2 C10 H10 116.6 . . ?
C11 C10 H10 116.6 . . ?
C12 C11 C16 118.7(2) . . ?
C12 C11 C10 116.0(2) . . ?
C16 C11 C10 125.3(2) . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.1(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
O2 C16 C15 116.2(2) . . ?
O2 C16 C11 125.1(2) . . ?
C15 C16 C11 118.7(2) . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 113.07(17) . . ?
C20 C19 H19A 109.0 . . ?
P1 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
P1 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.7(2) . . ?
C26 C21 P1 120.99(18) . . ?
C22 C21 P1 120.25(18) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C27 C28 120.0(2) . . ?
C32 C27 P1 122.53(18) . . ?
C28 C27 P1 117.46(19) . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C27 C32 C31 119.9(2) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?

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
Re1 O1 C1 C2 -149.89(17) . . . . ?
Re1 O1 C1 C6 32.3(3) . . . . ?
O1 C1 C2 C3 -179.9(2) . . . . ?
C6 C1 C2 C3 -2.0(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C4 C5 C6 C1 1.3(4) . . . . ?
C4 C5 C6 C7 171.3(2) . . . . ?
O1 C1 C6 C5 178.6(2) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
O1 C1 C6 C7 8.6(3) . . . . ?
C2 C1 C6 C7 -169.3(2) . . . . ?
C8 N1 C7 C6 161.0(2) . . . . ?
Re1 N1 C7 C6 3.5(3) . . . . ?
C5 C6 C7 N1 164.4(2) . . . . ?
C1 C6 C7 N1 -25.7(3) . . . . ?
C7 N1 C8 C9 -105.2(2) . . . . ?
Re1 N1 C8 C9 56.87(19) . . . . ?
C10 N2 C9 C18 69.3(3) . . . . ?
Re1 N2 C9 C18 -109.69(17) . . . . ?
C10 N2 C9 C17 -54.1(3) . . . . ?
Re1 N2 C9 C17 126.91(17) . . . . ?
C10 N2 C9 C8 -172.1(2) . . . . ?
Re1 N2 C9 C8 9.0(2) . . . . ?
N1 C8 C9 N2 -41.5(2) . . . . ?
N1 C8 C9 C18 76.0(2) . . . . ?
N1 C8 C9 C17 -160.97(19) . . . . ?
C9 N2 C10 C11 -179.2(2) . . . . ?
Re1 N2 C10 C11 -0.3(3) . . . . ?
N2 C10 C11 C12 176.4(2) . . . . ?
N2 C10 C11 C16 -0.7(4) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
C10 C11 C12 C13 -177.0(2) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
Re1 O2 C16 C15 -176.06(16) . . . . ?
Re1 O2 C16 C11 2.3(3) . . . . ?
C14 C15 C16 O2 176.9(2) . . . . ?
C14 C15 C16 C11 -1.6(3) . . . . ?
C12 C11 C16 O2 -177.3(2) . . . . ?
C10 C11 C16 O2 -0.3(4) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
C10 C11 C16 C15 178.0(2) . . . . ?
C21 P1 C19 C20 65.19(19) . . . . ?
C27 P1 C19 C20 175.33(17) . . . . ?
Re1 P1 C19 C20 -57.71(19) . . . . ?
C27 P1 C21 C26 -77.6(2) . . . . ?
C19 P1 C21 C26 33.4(2) . . . . ?
Re1 P1 C21 C26 158.48(17) . . . . ?
C27 P1 C21 C22 101.3(2) . . . . ?
C19 P1 C21 C22 -147.6(2) . . . . ?
Re1 P1 C21 C22 -22.6(2) . . . . ?
C26 C21 C22 C23 -1.2(4) . . . . ?
P1 C21 C22 C23 179.9(2) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
P1 C21 C26 C25 179.94(18) . . . . ?
C21 P1 C27 C32 116.4(2) . . . . ?
C19 P1 C27 C32 5.6(2) . . . . ?
Re1 P1 C27 C32 -121.58(18) . . . . ?
C21 P1 C27 C28 -63.7(2) . . . . ?
C19 P1 C27 C28 -174.48(18) . . . . ?
Re1 P1 C27 C28 58.3(2) . . . . ?
C32 C27 C28 C29 -0.1(4) . . . . ?
P1 C27 C28 C29 -180.0(2) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C28 C27 C32 C31 -0.2(4) . . . . ?
P1 C27 C32 C31 179.66(19) . . . . ?
C30 C31 C32 C27 0.3(4) . . . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.079

_diffrn_standards_decay_%        0.0

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Water'
####################################################################### 
# 
# 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_s1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1910614'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2019-07-27 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_s1                  
;
PROBLEM: Check Calcd Resid. Dens.  1.35A   From Re1            -3.11 eA-3
RESPONSE: Extra peaks caused by scattering from sattelite crystals
;
# Added during the CSD deposition process: Saturday 27 July 2019 11:52 PM
# end Validation Reply Form

_audit_creation_date             2019-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H33 N2 O3 P Re, F6 P'
_chemical_formula_sum            'C24 H33 F6 N2 O3 P2 Re'
_chemical_formula_weight         759.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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                   8.7506(3)
_cell_length_b                   10.9321(4)
_cell_length_c                   29.4316(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.9445(12)
_cell_angle_gamma                90
_cell_volume                     2815.12(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.376
_exptl_absorpt_coefficient_mu    4.499
_exptl_absorpt_correction_T_max  0.3438
_exptl_absorpt_correction_T_min  0.2359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            88591
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.790
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6401
_reflns_number_total             6462
_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       'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2017.3-0'
_computing_data_reduction        'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_refine_diff_density_max         1.497
_refine_diff_density_min         -3.067
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.390
_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)+13.2105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C23(H23A,H23B), C21(H21A,H21B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C16(H16), C7(H7), C10(H10), C15(H15), C2(H2), C5(H5),
 C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C18(H18A,H18B,
 H18C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.77128(2) 0.28099(2) 0.14917(2) 0.01244(5) Uani 1 1 d . . . . .
P2 P 0.33678(13) 0.84132(11) 0.08524(4) 0.0215(2) Uani 1 1 d . . . . .
P1 P 0.61829(12) 0.46236(9) 0.16853(3) 0.01556(19) Uani 1 1 d . . . . .
O1 O 0.8990(3) 0.3956(3) 0.11328(9) 0.0169(6) Uani 1 1 d . . . . .
O3 O 0.6324(3) 0.2017(3) 0.17585(9) 0.0180(6) Uani 1 1 d . . . . .
N2 N 0.8991(4) 0.1272(3) 0.12886(10) 0.0132(6) Uani 1 1 d . . . . .
C14 C 1.2449(5) 0.2194(4) 0.26767(14) 0.0231(9) Uani 1 1 d . . . . .
H14 H 1.293466 0.243058 0.295405 0.028 Uiso 1 1 calc R . . . .
C13 C 1.1153(5) 0.2801(4) 0.25284(13) 0.0186(8) Uani 1 1 d . . . . .
H13 H 1.075874 0.344982 0.270640 0.022 Uiso 1 1 calc R . . . .
O2 O 0.9208(3) 0.3169(2) 0.19942(9) 0.0168(6) Uani 1 1 d . . . . .
N1 N 0.6832(4) 0.2452(3) 0.08433(11) 0.0137(6) Uani 1 1 d . . . . .
C11 C 1.0976(4) 0.1468(4) 0.18716(12) 0.0144(7) Uani 1 1 d . . . . .
C9 C 0.8348(5) 0.0585(4) 0.08848(13) 0.0188(8) Uani 1 1 d . . . . .
C16 C 1.2324(5) 0.0883(4) 0.20280(14) 0.0188(8) Uani 1 1 d . . . . .
H16 H 1.273383 0.022919 0.185571 0.023 Uiso 1 1 calc R . . . .
F6 F 0.2074(4) 0.8547(3) 0.04672(10) 0.0403(7) Uani 1 1 d . . . . .
C7 C 0.6837(5) 0.3108(4) 0.04806(14) 0.0188(8) Uani 1 1 d . . . . .
H7 H 0.638715 0.277546 0.021186 0.023 Uiso 1 1 calc R . . . .
C10 C 1.0256(4) 0.0940(4) 0.14729(13) 0.0154(7) Uani 1 1 d . . . . .
H10 H 1.077425 0.027881 0.133352 0.019 Uiso 1 1 calc R . . . .
C19 C 0.7056(5) 0.6135(4) 0.16284(15) 0.0215(8) Uani 1 1 d . . . . .
H19A H 0.713453 0.632500 0.130078 0.026 Uiso 1 1 calc R . . . .
H19B H 0.636280 0.674716 0.176270 0.026 Uiso 1 1 calc R . . . .
F2 F 0.2054(4) 0.8170(3) 0.12172(10) 0.0409(7) Uani 1 1 d . . . . .
C12 C 1.0400(4) 0.2480(3) 0.21193(13) 0.0138(7) Uani 1 1 d . . . . .
F4 F 0.4644(4) 0.8686(3) 0.04849(11) 0.0413(8) Uani 1 1 d . . . . .
C15 C 1.3054(5) 0.1234(4) 0.24222(15) 0.0221(9) Uani 1 1 d . . . . .
H15 H 1.396109 0.083063 0.252145 0.027 Uiso 1 1 calc R . . . .
C1 C 0.8657(5) 0.4654(4) 0.07720(13) 0.0175(8) Uani 1 1 d . . . . .
F5 F 0.3459(5) 0.6992(3) 0.07422(13) 0.0569(10) Uani 1 1 d . . . . .
C6 C 0.7486(5) 0.4319(4) 0.04581(14) 0.0197(8) Uani 1 1 d . . . . .
C22 C 0.6640(7) 0.4416(5) 0.26416(15) 0.0362(12) Uani 1 1 d . . . . .
H22A H 0.738098 0.377170 0.257367 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.612965 0.422353 0.292686 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.717083 0.520141 0.267134 0.054 Uiso 1 1 calc GR . . . .
C2 C 0.9531(5) 0.5708(4) 0.06930(15) 0.0231(9) Uani 1 1 d . . . . .
H2 H 1.035429 0.591538 0.089278 0.028 Uiso 1 1 calc R . . . .
C23 C 0.4436(5) 0.4798(4) 0.13419(15) 0.0227(9) Uani 1 1 d . . . . .
H23A H 0.388075 0.552836 0.144948 0.027 Uiso 1 1 calc R . . . .
H23B H 0.472509 0.495069 0.102306 0.027 Uiso 1 1 calc R . . . .
F3 F 0.3242(4) 0.9842(3) 0.09545(11) 0.0411(8) Uani 1 1 d . . . . .
C17 C 0.9384(5) 0.0845(5) 0.04850(14) 0.0314(11) Uani 1 1 d . . . . .
H17A H 0.945772 0.173110 0.043874 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.895684 0.046159 0.021016 0.047 Uiso 1 1 calc GR . . . .
H17C H 1.040433 0.051130 0.054915 0.047 Uiso 1 1 calc GR . . . .
C21 C 0.5460(5) 0.4493(4) 0.22595(14) 0.0250(9) Uani 1 1 d . . . . .
H21A H 0.479731 0.520802 0.231714 0.030 Uiso 1 1 calc R . . . .
H21B H 0.480821 0.375419 0.227298 0.030 Uiso 1 1 calc R . . . .
C5 C 0.7201(5) 0.5072(4) 0.00779(15) 0.0265(10) Uani 1 1 d . . . . .
H5 H 0.643929 0.484189 -0.013948 0.032 Uiso 1 1 calc R . . . .
C20 C 0.8636(6) 0.6282(4) 0.18492(18) 0.0311(11) Uani 1 1 d . . . . .
H20A H 0.928349 0.559012 0.176422 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.853921 0.630512 0.218030 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.909989 0.704574 0.174465 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.9186(6) 0.6441(4) 0.03224(16) 0.0303(10) Uani 1 1 d . . . . .
H3 H 0.975990 0.716623 0.027482 0.036 Uiso 1 1 calc R . . . .
C4 C 0.8010(6) 0.6136(5) 0.00171(16) 0.0337(11) Uani 1 1 d . . . . .
H4 H 0.776957 0.666028 -0.023141 0.040 Uiso 1 1 calc R . . . .
F1 F 0.4628(4) 0.8289(4) 0.12400(12) 0.0644(12) Uani 1 1 d . . . . .
C8 C 0.6727(5) 0.1107(4) 0.07977(14) 0.0175(8) Uani 1 1 d . . . . .
H8A H 0.635775 0.088505 0.048890 0.021 Uiso 1 1 calc R . . . .
H8B H 0.600592 0.077272 0.102151 0.021 Uiso 1 1 calc R . . . .
C18 C 0.8229(6) -0.0781(4) 0.09835(17) 0.0309(11) Uani 1 1 d . . . . .
H18A H 0.925671 -0.112859 0.101671 0.046 Uiso 1 1 calc GR . . . .
H18B H 0.768470 -0.118683 0.073188 0.046 Uiso 1 1 calc GR . . . .
H18C H 0.766820 -0.090471 0.126533 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.3354(5) 0.3706(5) 0.13511(18) 0.0325(11) Uani 1 1 d . . . . .
H24A H 0.245481 0.387719 0.115885 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.303288 0.355876 0.166381 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.387973 0.297942 0.123672 0.049 Uiso 1 1 calc GR . . . .


_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 P1 2.4645(10) . ?
Re1 O1 1.993(3) . ?
Re1 O3 1.696(3) . ?
Re1 N2 2.111(3) . ?
Re1 O2 1.998(3) . ?
Re1 N1 2.083(3) . ?
P2 F6 1.596(3) . ?
P2 F2 1.608(3) . ?
P2 F4 1.595(3) . ?
P2 F5 1.589(3) . ?
P2 F3 1.595(3) . ?
P2 F1 1.579(3) . ?
P1 C19 1.829(4) . ?
P1 C23 1.828(4) . ?
P1 C21 1.820(4) . ?
O1 C1 1.336(5) . ?
N2 C9 1.507(5) . ?
N2 C10 1.278(5) . ?
C14 C13 1.378(6) . ?
C14 C15 1.399(6) . ?
C13 C12 1.407(5) . ?
O2 C12 1.333(5) . ?
N1 C7 1.286(5) . ?
N1 C8 1.479(5) . ?
C11 C16 1.412(5) . ?
C11 C10 1.444(5) . ?
C11 C12 1.422(5) . ?
C9 C17 1.524(6) . ?
C9 C8 1.546(5) . ?
C9 C18 1.525(6) . ?
C16 C15 1.370(6) . ?
C7 C6 1.442(6) . ?
C19 C20 1.527(6) . ?
C1 C6 1.416(6) . ?
C1 C2 1.405(6) . ?
C6 C5 1.408(6) . ?
C22 C21 1.516(7) . ?
C2 C3 1.383(6) . ?
C23 C24 1.524(6) . ?
C5 C4 1.375(7) . ?
C3 C4 1.396(7) . ?

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
O1 Re1 P1 85.88(8) . . ?
O1 Re1 N2 92.66(12) . . ?
O1 Re1 O2 84.40(11) . . ?
O1 Re1 N1 80.49(12) . . ?
O3 Re1 P1 84.74(9) . . ?
O3 Re1 O1 168.21(12) . . ?
O3 Re1 N2 96.36(13) . . ?
O3 Re1 O2 102.92(13) . . ?
O3 Re1 N1 94.08(13) . . ?
N2 Re1 P1 176.90(9) . . ?
O2 Re1 P1 91.28(8) . . ?
O2 Re1 N2 91.30(12) . . ?
O2 Re1 N1 160.56(12) . . ?
N1 Re1 P1 99.71(9) . . ?
N1 Re1 N2 77.34(12) . . ?
F6 P2 F2 89.02(17) . . ?
F4 P2 F6 89.85(18) . . ?
F4 P2 F2 178.39(19) . . ?
F5 P2 F6 89.0(2) . . ?
F5 P2 F2 90.8(2) . . ?
F5 P2 F4 90.4(2) . . ?
F5 P2 F3 178.6(2) . . ?
F3 P2 F6 89.64(18) . . ?
F3 P2 F2 89.08(17) . . ?
F3 P2 F4 89.76(17) . . ?
F1 P2 F6 179.0(2) . . ?
F1 P2 F2 90.09(19) . . ?
F1 P2 F4 91.0(2) . . ?
F1 P2 F5 91.5(2) . . ?
F1 P2 F3 89.9(2) . . ?
C19 P1 Re1 118.44(14) . . ?
C23 P1 Re1 114.09(15) . . ?
C23 P1 C19 101.7(2) . . ?
C21 P1 Re1 110.48(15) . . ?
C21 P1 C19 107.9(2) . . ?
C21 P1 C23 102.8(2) . . ?
C1 O1 Re1 131.5(3) . . ?
C9 N2 Re1 115.3(2) . . ?
C10 N2 Re1 124.5(3) . . ?
C10 N2 C9 120.1(3) . . ?
C13 C14 C15 120.6(4) . . ?
C14 C13 C12 121.5(4) . . ?
C12 O2 Re1 126.4(2) . . ?
C7 N1 Re1 130.5(3) . . ?
C7 N1 C8 118.7(3) . . ?
C8 N1 Re1 106.9(2) . . ?
C16 C11 C10 115.8(4) . . ?
C16 C11 C12 119.1(3) . . ?
C12 C11 C10 125.0(3) . . ?
N2 C9 C17 107.2(3) . . ?
N2 C9 C8 106.0(3) . . ?
N2 C9 C18 111.3(3) . . ?
C17 C9 C8 111.0(3) . . ?
C17 C9 C18 111.9(4) . . ?
C18 C9 C8 109.2(4) . . ?
C15 C16 C11 121.6(4) . . ?
N1 C7 C6 123.8(4) . . ?
N2 C10 C11 126.5(4) . . ?
C20 C19 P1 115.7(3) . . ?
C13 C12 C11 117.9(3) . . ?
O2 C12 C13 116.6(3) . . ?
O2 C12 C11 125.5(3) . . ?
C16 C15 C14 119.2(4) . . ?
O1 C1 C6 121.1(4) . . ?
O1 C1 C2 119.2(4) . . ?
C2 C1 C6 119.6(4) . . ?
C1 C6 C7 119.2(4) . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 C1 118.9(4) . . ?
C3 C2 C1 119.6(4) . . ?
C24 C23 P1 115.0(3) . . ?
C22 C21 P1 116.8(3) . . ?
C4 C5 C6 120.9(4) . . ?
C2 C3 C4 121.2(5) . . ?
C5 C4 C3 119.6(4) . . ?
N1 C8 C9 107.3(3) . . ?

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 P1 C19 C20 -49.5(4) . . . . ?
Re1 P1 C23 C24 56.4(4) . . . . ?
Re1 P1 C21 C22 61.7(4) . . . . ?
Re1 O1 C1 C6 -28.0(5) . . . . ?
Re1 O1 C1 C2 154.9(3) . . . . ?
Re1 N2 C9 C17 108.1(3) . . . . ?
Re1 N2 C9 C8 -10.6(4) . . . . ?
Re1 N2 C9 C18 -129.2(3) . . . . ?
Re1 N2 C10 C11 5.9(6) . . . . ?
Re1 O2 C12 C13 -169.8(3) . . . . ?
Re1 O2 C12 C11 11.2(5) . . . . ?
Re1 N1 C7 C6 -1.2(6) . . . . ?
Re1 N1 C8 C9 -57.3(3) . . . . ?
O1 C1 C6 C7 -11.4(6) . . . . ?
O1 C1 C6 C5 -178.7(4) . . . . ?
O1 C1 C2 C3 -179.4(4) . . . . ?
N2 C9 C8 N1 43.0(4) . . . . ?
C14 C13 C12 O2 -176.3(4) . . . . ?
C14 C13 C12 C11 2.9(6) . . . . ?
C13 C14 C15 C16 -1.5(7) . . . . ?
N1 C7 C6 C1 25.0(6) . . . . ?
N1 C7 C6 C5 -167.9(4) . . . . ?
C11 C16 C15 C14 0.2(6) . . . . ?
C9 N2 C10 C11 -176.9(4) . . . . ?
C16 C11 C10 N2 175.7(4) . . . . ?
C16 C11 C12 C13 -4.1(5) . . . . ?
C16 C11 C12 O2 175.0(4) . . . . ?
C7 N1 C8 C9 102.8(4) . . . . ?
C7 C6 C5 C4 -169.0(4) . . . . ?
C10 N2 C9 C17 -69.4(5) . . . . ?
C10 N2 C9 C8 171.9(3) . . . . ?
C10 N2 C9 C18 53.4(5) . . . . ?
C10 C11 C16 C15 -175.0(4) . . . . ?
C10 C11 C12 C13 173.3(4) . . . . ?
C10 C11 C12 O2 -7.6(6) . . . . ?
C19 P1 C23 C24 -175.0(3) . . . . ?
C19 P1 C21 C22 -69.3(4) . . . . ?
C12 C11 C16 C15 2.7(6) . . . . ?
C12 C11 C10 N2 -1.7(6) . . . . ?
C15 C14 C13 C12 -0.1(6) . . . . ?
C1 C6 C5 C4 -1.9(6) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
C6 C1 C2 C3 3.4(6) . . . . ?
C6 C5 C4 C3 3.5(7) . . . . ?
C2 C1 C6 C7 165.7(4) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C23 P1 C19 C20 -175.4(3) . . . . ?
C23 P1 C21 C22 -176.2(4) . . . . ?
C17 C9 C8 N1 -73.1(4) . . . . ?
C21 P1 C19 C20 76.9(4) . . . . ?
C21 P1 C23 C24 -63.3(4) . . . . ?
C8 N1 C7 C6 -155.8(4) . . . . ?
C18 C9 C8 N1 163.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/Water'
