# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1857487'
_audit_update_record             
;
2018-08-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H68 O12 P2 Re2'
_chemical_formula_sum            'C48 H68 O12 P2 Re2'
_chemical_formula_weight         1271.36

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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.8509(6)
_cell_length_b                   15.6904(10)
_cell_length_c                   16.8984(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.812(2)
_cell_angle_gamma                90
_cell_volume                     2525.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9534
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.08

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.911
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73754
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         27.145
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5586
_reflns_number_gt                4848
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0339P)²+6.0937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5586
_refine_ls_number_parameters     288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.61336(2) 0.26853(2) 0.59953(2) 0.03920(7) Uani 1 1 d . . . . .
P1 P 0.26865(11) 0.20510(7) 0.49744(6) 0.0376(2) Uani 1 1 d . . . . .
O6 O 0.5418(3) 0.39149(18) 0.62672(16) 0.0411(6) Uani 1 1 d . . . . .
O4 O 0.3945(3) 0.2566(2) 0.5418(2) 0.0497(7) Uani 1 1 d . . . . .
O5 O 0.6035(3) 0.34355(18) 0.49308(18) 0.0425(6) Uani 1 1 d . . . . .
O2 O 0.5898(5) 0.1645(3) 0.7484(2) 0.0772(11) Uani 1 1 d . . . . .
C23 C 0.5197(4) 0.4465(2) 0.5697(2) 0.0345(8) Uani 1 1 d . . . . .
C24 C 0.4682(4) 0.5282(3) 0.5755(2) 0.0378(8) Uani 1 1 d . . . . .
H24 H 0.448846 0.546463 0.623819 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5537(4) 0.4180(2) 0.4913(2) 0.0349(8) Uani 1 1 d . . . . .
C16 C 0.2044(5) 0.1353(3) 0.5655(3) 0.0440(9) Uani 1 1 d . . . . .
O3 O 0.7260(6) 0.1126(3) 0.5313(3) 0.0973(15) Uani 1 1 d . . . . .
O1 O 0.9153(4) 0.3119(4) 0.6860(4) 0.1018(16) Uani 1 1 d . . . . .
C2 C 0.6024(5) 0.2039(3) 0.6939(3) 0.0525(11) Uani 1 1 d . . . . .
C3 C 0.6807(6) 0.1694(3) 0.5587(3) 0.0568(12) Uani 1 1 d . . . . .
C4 C 0.3090(5) 0.1403(3) 0.4175(3) 0.0450(10) Uani 1 1 d . . . . .
C1 C 0.8006(5) 0.2954(4) 0.6519(4) 0.0628(13) Uani 1 1 d . . . . .
C17 C 0.1804(6) 0.1851(4) 0.6387(3) 0.0603(13) Uani 1 1 d . . . . .
H17A H 0.120316 0.233830 0.619541 0.072 Uiso 1 1 calc R U . . .
H17B H 0.269346 0.205909 0.672198 0.072 Uiso 1 1 calc R U . . .
C21 C 0.2980(6) 0.0580(3) 0.5957(3) 0.0598(12) Uani 1 1 d . . . . .
H21A H 0.389114 0.076898 0.627992 0.072 Uiso 1 1 calc R U . . .
H21B H 0.311765 0.025985 0.549287 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3758(6) 0.1927(4) 0.3610(3) 0.0596(12) Uani 1 1 d . . . . .
H9A H 0.309775 0.235476 0.332907 0.072 Uiso 1 1 calc R U . . .
H9B H 0.458404 0.221861 0.393297 0.072 Uiso 1 1 calc R U . . .
C10 C 0.127645 0.277286 0.448841 0.065 Uani 1 1 d . . . . .
H10 H 0.134573 0.276261 0.392019 0.078 Uiso 1 1 calc R U . . .
C11 C -0.0214(6) 0.2470(4) 0.4390(4) 0.0681(15) Uani 1 1 d . . . . .
H11A H -0.031578 0.191495 0.412814 0.082 Uiso 1 1 calc R U . . .
H11B H -0.037029 0.239691 0.492982 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2952(8) 0.0851(4) 0.2496(4) 0.085(2) Uani 1 1 d . . . . .
H7A H 0.326525 0.047960 0.211847 0.102 Uiso 1 1 calc R U . . .
H7B H 0.225090 0.123573 0.217766 0.102 Uiso 1 1 calc R U . . .
C5 C 0.1858(6) 0.0876(4) 0.3681(3) 0.0633(14) Uani 1 1 d . . . . .
H5A H 0.149806 0.051737 0.404813 0.076 Uiso 1 1 calc R U . . .
H5B H 0.110947 0.125455 0.340144 0.076 Uiso 1 1 calc R U . . .
C8 C 0.4171(7) 0.1354(4) 0.2986(4) 0.0774(18) Uani 1 1 d . . . . .
H8A H 0.455304 0.169995 0.261893 0.093 Uiso 1 1 calc R U . . .
H8B H 0.490046 0.096437 0.326781 0.093 Uiso 1 1 calc R U . . .
C18 C 0.1106(7) 0.1262(5) 0.6902(4) 0.0799(19) Uani 1 1 d . . . . .
H18A H 0.098018 0.157183 0.737456 0.096 Uiso 1 1 calc R U . . .
H18B H 0.018766 0.108932 0.657611 0.096 Uiso 1 1 calc R U . . .
C6 C 0.2310(9) 0.0322(4) 0.3055(4) 0.091(2) Uani 1 1 d . . . . .
H6A H 0.298927 -0.009522 0.333747 0.109 Uiso 1 1 calc R U . . .
H6B H 0.150137 0.001684 0.273034 0.109 Uiso 1 1 calc R U . . .
C14 C 0.0421(9) 0.4264(5) 0.4183(5) 0.095(2) Uani 1 1 d . . . . .
H14A H 0.057292 0.432832 0.364079 0.114 Uiso 1 1 calc R U . . .
H14B H 0.053614 0.481824 0.444581 0.114 Uiso 1 1 calc R U . . .
C19 C 0.2000(8) 0.0476(5) 0.7185(4) 0.098(2) Uani 1 1 d . . . . .
H19A H 0.288214 0.064579 0.755652 0.117 Uiso 1 1 calc R U . . .
H19B H 0.151725 0.010235 0.748045 0.117 Uiso 1 1 calc R U . . .
C15 C 0.1491(7) 0.3647(4) 0.4679(6) 0.109(3) Uani 1 1 d . . . . .
H15A H 0.240868 0.380378 0.461413 0.130 Uiso 1 1 calc R U . . .
H15B H 0.151469 0.372193 0.525242 0.130 Uiso 1 1 calc R U . . .
C20 C 0.2288(7) 0.0007(4) 0.6482(5) 0.085(2) Uani 1 1 d . . . . .
H20A H 0.141406 -0.021746 0.614306 0.101 Uiso 1 1 calc R U . . .
H20B H 0.290203 -0.047185 0.668515 0.101 Uiso 1 1 calc R U . . .
C13 C -0.1065(8) 0.3935(7) 0.4111(6) 0.123(4) Uani 1 1 d . . . . .
H13A H -0.129782 0.404288 0.462621 0.148 Uiso 1 1 calc R U . . .
H13B H -0.170874 0.426641 0.369394 0.148 Uiso 1 1 calc R U . . .
C12 C -0.1311(7) 0.3036(8) 0.3912(6) 0.115(3) Uani 1 1 d . . . . .
H12A H -0.137409 0.295548 0.333502 0.138 Uiso 1 1 calc R U . . .
H12B H -0.220668 0.287316 0.400660 0.138 Uiso 1 1 calc R U . . .
H16 H 0.108(5) 0.114(3) 0.532(3) 0.052(13) Uiso 1 1 d . . . . .
H4 H 0.382(5) 0.102(3) 0.446(3) 0.059(14) Uiso 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 C1 1.878(5) . ?
Re1 C3 1.889(5) . ?
Re1 C2 1.916(5) . ?
Re1 O5 2.131(3) . ?
Re1 O4 2.136(3) . ?
Re1 O6 2.144(3) . ?
P1 O4 1.508(3) . ?
P1 C4 1.814(4) . ?
P1 C16 1.815(4) . ?
P1 C10 1.8175(11) . ?
O6 C23 1.270(5) . ?
O5 C22 1.264(5) . ?
O2 C2 1.142(6) . ?
C23 C24 1.392(6) . ?
C23 C22 1.515(5) . ?
C24 C22 1.381(6) 3_666 ?
C24 H24 0.9300 . ?
C16 C21 1.530(7) . ?
C16 C17 1.533(6) . ?
C16 H16 1.03(5) . ?
O3 C3 1.146(6) . ?
O1 C1 1.159(6) . ?
C4 C5 1.529(7) . ?
C4 C9 1.531(6) . ?
C4 H4 0.97(5) . ?
C17 C18 1.545(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C21 C20 1.539(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C9 C8 1.519(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.412(7) . ?
C10 C11 1.512(6) . ?
C10 H10 0.9800 . ?
C11 C12 1.470(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C7 C8 1.498(9) . ?
C7 C6 1.513(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 C6 1.521(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C18 C19 1.520(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14 C15 1.517(9) . ?
C14 C13 1.528(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C19 C20 1.486(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C13 C12 1.456(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
C1 Re1 C3 87.9(2) . . ?
C1 Re1 C2 89.1(2) . . ?
C3 Re1 C2 88.2(2) . . ?
C1 Re1 O5 95.8(2) . . ?
C3 Re1 O5 95.23(17) . . ?
C2 Re1 O5 174.12(17) . . ?
C1 Re1 O4 171.9(2) . . ?
C3 Re1 O4 99.72(19) . . ?
C2 Re1 O4 93.92(18) . . ?
O5 Re1 O4 80.80(12) . . ?
C1 Re1 O6 91.93(19) . . ?
C3 Re1 O6 169.92(17) . . ?
C2 Re1 O6 101.90(17) . . ?
O5 Re1 O6 74.76(10) . . ?
O4 Re1 O6 80.11(12) . . ?
O4 P1 C4 111.2(2) . . ?
O4 P1 C16 112.5(2) . . ?
C4 P1 C16 108.2(2) . . ?
O4 P1 C10 109.09(14) . . ?
C4 P1 C10 107.47(16) . . ?
C16 P1 C10 108.21(15) . . ?
C23 O6 Re1 116.8(2) . . ?
P1 O4 Re1 151.6(2) . . ?
C22 O5 Re1 117.7(2) . . ?
O6 C23 C24 124.6(3) . . ?
O6 C23 C22 115.4(3) . . ?
C24 C23 C22 119.9(3) . . ?
C22 C24 C23 119.3(3) 3_666 . ?
C22 C24 H24 120.4 3_666 . ?
C23 C24 H24 120.4 . . ?
O5 C22 C24 124.2(3) . 3_666 ?
O5 C22 C23 115.0(3) . . ?
C24 C22 C23 120.8(3) 3_666 . ?
C21 C16 C17 109.8(4) . . ?
C21 C16 P1 114.4(3) . . ?
C17 C16 P1 110.8(3) . . ?
C21 C16 H16 108(3) . . ?
C17 C16 H16 108(3) . . ?
P1 C16 H16 105(3) . . ?
O2 C2 Re1 177.0(5) . . ?
O3 C3 Re1 175.7(5) . . ?
C5 C4 C9 111.0(4) . . ?
C5 C4 P1 114.6(3) . . ?
C9 C4 P1 112.0(3) . . ?
C5 C4 H4 108(3) . . ?
C9 C4 H4 105(3) . . ?
P1 C4 H4 105(3) . . ?
O1 C1 Re1 178.4(6) . . ?
C16 C17 C18 109.4(5) . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C16 C21 C20 109.8(4) . . ?
C16 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C16 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C8 C9 C4 110.4(5) . . ?
C8 C9 H9A 109.6 . . ?
C4 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C4 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C15 C10 C11 114.5(4) . . ?
C15 C10 P1 116.7(3) . . ?
C11 C10 P1 117.5(2) . . ?
C15 C10 H10 101.3 . . ?
C11 C10 H10 101.3 . . ?
P1 C10 H10 101.3 . . ?
C12 C11 C10 115.3(6) . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C8 C7 C6 110.3(5) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C6 C5 C4 110.9(5) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C7 C8 C9 112.2(5) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C19 C18 C17 111.0(5) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C7 C6 C5 111.4(5) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C15 C14 C13 110.1(7) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C20 C19 C18 111.3(5) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C10 C15 C14 116.8(6) . . ?
C10 C15 H15A 108.1 . . ?
C14 C15 H15A 108.1 . . ?
C10 C15 H15B 108.1 . . ?
C14 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C19 C20 C21 112.0(6) . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C12 C13 C14 116.4(6) . . ?
C12 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C13 C12 C11 113.8(8) . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?

_refine_diff_density_max         1.122
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_Complex_6
_database_code_depnum_ccdc_archive 'CCDC 1857491'
_audit_update_record             
;
2018-08-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H30 Cl2 O12 P2 Re2'
_chemical_formula_sum            'C48 H30 Cl2 O12 P2 Re2'
_chemical_formula_weight         1303.96

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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   25.917(4)
_cell_length_b                   9.2842(11)
_cell_length_c                   29.980(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.474(10)
_cell_angle_gamma                90
_cell_volume                     6713.0(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3940
_cell_measurement_theta_min      3.4
_cell_measurement_theta_max      25.3

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.774
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15131
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.926
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5822
_reflns_number_gt                5374
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0370P)²+82.8307P] 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         5822
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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 0.38520(2) 0.93439(3) 0.34950(2) 0.03373(12) Uani 1 1 d . . . . .
P1 P 0.43363(8) 0.60520(19) 0.32112(7) 0.0332(4) Uani 1 1 d . . . . .
O2 O 0.33033(19) 0.9490(5) 0.27581(17) 0.0317(11) Uani 1 1 d . . . . .
O1 O 0.17988(19) 0.7206(5) 0.15897(18) 0.0365(12) Uani 1 1 d . . . . .
O6 O 0.4170(2) 0.7612(5) 0.3200(2) 0.0418(13) Uani 1 1 d . . . . .
O4 O 0.4756(2) 1.1388(6) 0.3446(2) 0.0564(17) Uani 1 1 d . . . . .
O3 O 0.3337(3) 1.1830(7) 0.3853(2) 0.0603(17) Uani 1 1 d . . . . .
O5 O 0.4549(3) 0.8785(8) 0.4554(2) 0.073(2) Uani 1 1 d . . . . .
C21 C 0.2138(3) 0.7424(8) 0.2017(3) 0.0336(16) Uani 1 1 d . . . . .
C19 C 0.2911(3) 0.8584(7) 0.2611(3) 0.0348(17) Uani 1 1 d . . . . .
C23 C 0.4410(3) 1.0639(8) 0.3470(3) 0.044(2) Uani 1 1 d . . . . .
C20 C 0.254745 0.848775 0.213081 0.030 Uani 1 1 d . . . . .
C22 C 0.3529(3) 1.0889(9) 0.3715(3) 0.0440(19) Uani 1 1 d . . . . .
C13 C 0.4483(3) 0.5163(8) 0.3777(3) 0.0373(17) Uani 1 1 d . . . . .
C24 C 0.4285(4) 0.8985(9) 0.4149(3) 0.051(2) Uani 1 1 d . . . . .
C7 C 0.3792(3) 0.5068(8) 0.2772(3) 0.0341(16) Uani 1 1 d . . . . .
C6 C 0.5297(4) 0.7089(8) 0.3151(3) 0.048(2) Uani 1 1 d . . . . .
H6 H 0.522048 0.791342 0.329199 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4104(3) 0.5213(9) 0.3994(3) 0.0449(19) Uani 1 1 d . . . . .
H14 H 0.378041 0.574566 0.385529 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3593(3) 0.3753(7) 0.2869(3) 0.0357(17) Uani 1 1 d . . . . .
H12 H 0.375099 0.334408 0.317163 0.043 Uiso 1 1 calc R U . . .
C1 C 0.4936(3) 0.5948(7) 0.3046(3) 0.0350(17) Uani 1 1 d . . . . .
C11 C 0.3163(3) 0.3052(9) 0.2516(3) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.302605 0.218538 0.258221 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3552(3) 0.5652(8) 0.2311(3) 0.0411(18) Uani 1 1 d . . . . .
H8 H 0.368373 0.651837 0.223894 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5776(4) 0.7012(10) 0.3047(3) 0.054(2) Uani 1 1 d . . . . .
H5 H 0.602871 0.776805 0.313396 0.065 Uiso 1 1 calc R U . . .
C2 C 0.5049(3) 0.4724(8) 0.2828(3) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.481567 0.392704 0.276721 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4972(4) 0.4366(9) 0.3987(3) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.523745 0.432765 0.384667 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5881(4) 0.5823(9) 0.2814(3) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.619626 0.579200 0.273597 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3124(4) 0.4959(10) 0.1964(3) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.295952 0.537507 0.166299 0.063 Uiso 1 1 calc R U . . .
C3 C 0.5523(4) 0.4713(10) 0.2703(4) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.558894 0.392480 0.253990 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2938(3) 0.3663(9) 0.2059(3) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.265784 0.318207 0.181769 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4660(4) 0.3700(10) 0.4619(3) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.472118 0.319793 0.490256 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4197(4) 0.4468(10) 0.4424(3) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.393741 0.450974 0.457104 0.076 Uiso 1 1 calc R U . . .
C17 C 0.5048(4) 0.3643(12) 0.4406(4) 0.075(3) Uani 1 1 d . . . . .
H17 H 0.536925 0.310403 0.454865 0.090 Uiso 1 1 calc R U . . .
Cl1 Cl 0.25881(13) 0.9635(4) 0.17142(12) 0.0896(9) 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 C24 1.897(9) . ?
Re1 C22 1.897(9) . ?
Re1 C23 1.903(9) . ?
Re1 O6 2.140(5) . ?
Re1 O2 2.150(5) . ?
Re1 O1 2.160(5) 7_565 ?
P1 O6 1.508(5) . ?
P1 C7 1.789(7) . ?
P1 C1 1.797(7) . ?
P1 C13 1.797(8) . ?
O2 C19 1.269(8) . ?
O1 C21 1.278(8) . ?
O4 C23 1.159(10) . ?
O3 C22 1.155(10) . ?
O5 C24 1.172(11) . ?
C21 C20 1.398(7) . ?
C21 C19 1.495(10) 7_565 ?
C19 C20 1.405(7) . ?
C20 Cl1 1.674(3) . ?
C13 C14 1.363(11) . ?
C13 C18 1.402(11) . ?
C7 C12 1.396(10) . ?
C7 C8 1.401(11) . ?
C6 C1 1.371(10) . ?
C6 C5 1.389(11) . ?
C14 C15 1.405(12) . ?
C12 C11 1.387(11) . ?
C1 C2 1.394(10) . ?
C11 C10 1.396(12) . ?
C8 C9 1.370(11) . ?
C5 C4 1.385(12) . ?
C2 C3 1.411(11) . ?
C18 C17 1.372(13) . ?
C4 C3 1.344(12) . ?
C9 C10 1.365(12) . ?
C16 C15 1.333(13) . ?
C16 C17 1.378(14) . ?

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
C24 Re1 C22 86.8(4) . . ?
C24 Re1 C23 88.9(4) . . ?
C22 Re1 C23 88.6(3) . . ?
C24 Re1 O6 97.0(3) . . ?
C22 Re1 O6 176.0(3) . . ?
C23 Re1 O6 92.6(3) . . ?
C24 Re1 O2 172.3(3) . . ?
C22 Re1 O2 95.7(3) . . ?
C23 Re1 O2 98.4(3) . . ?
O6 Re1 O2 80.4(2) . . ?
C24 Re1 O1 98.4(3) . 7_565 ?
C22 Re1 O1 96.9(3) . 7_565 ?
C23 Re1 O1 171.1(3) . 7_565 ?
O6 Re1 O1 81.56(19) . 7_565 ?
O2 Re1 O1 74.15(18) . 7_565 ?
O6 P1 C7 109.4(3) . . ?
O6 P1 C1 108.3(3) . . ?
C7 P1 C1 107.3(4) . . ?
O6 P1 C13 114.9(3) . . ?
C7 P1 C13 107.3(4) . . ?
C1 P1 C13 109.3(4) . . ?
C19 O2 Re1 117.4(5) . . ?
C21 O1 Re1 116.3(5) . 7_565 ?
P1 O6 Re1 149.7(4) . . ?
O1 C21 C20 122.5(6) . . ?
O1 C21 C19 115.8(6) . 7_565 ?
C20 C21 C19 121.6(6) . 7_565 ?
O2 C19 C20 123.4(6) . . ?
O2 C19 C21 115.5(6) . 7_565 ?
C20 C19 C21 121.1(5) . 7_565 ?
O4 C23 Re1 177.5(8) . . ?
C21 C20 C19 117.3(4) . . ?
C21 C20 Cl1 121.2(3) . . ?
C19 C20 Cl1 121.5(3) . . ?
O3 C22 Re1 179.4(8) . . ?
C14 C13 C18 119.6(8) . . ?
C14 C13 P1 119.6(6) . . ?
C18 C13 P1 120.8(7) . . ?
O5 C24 Re1 178.9(8) . . ?
C12 C7 C8 118.6(7) . . ?
C12 C7 P1 123.1(6) . . ?
C8 C7 P1 118.3(6) . . ?
C1 C6 C5 120.0(8) . . ?
C13 C14 C15 120.7(8) . . ?
C11 C12 C7 120.5(8) . . ?
C6 C1 C2 119.6(7) . . ?
C6 C1 P1 118.7(6) . . ?
C2 C1 P1 121.6(6) . . ?
C12 C11 C10 119.2(8) . . ?
C9 C8 C7 120.7(8) . . ?
C6 C5 C4 120.7(8) . . ?
C1 C2 C3 118.9(7) . . ?
C17 C18 C13 118.3(9) . . ?
C3 C4 C5 119.4(8) . . ?
C10 C9 C8 120.4(8) . . ?
C4 C3 C2 121.2(8) . . ?
C9 C10 C11 120.6(8) . . ?
C15 C16 C17 120.7(9) . . ?
C16 C15 C14 119.4(10) . . ?
C18 C17 C16 121.4(9) . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.130



####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1857488'
_audit_update_record             
;
2018-08-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H32 O12 P2 Re2'
_chemical_formula_sum            'C48 H32 O12 P2 Re2'
_chemical_formula_weight         1235.07

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   23.052(3)
_cell_length_b                   9.4296(10)
_cell_length_c                   26.152(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.377(5)
_cell_angle_gamma                90
_cell_volume                     5425.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      23.67

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.570
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67528
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.1561
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         27.212
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6004
_reflns_number_gt                3440
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0427P)²+33.4737P] 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         6004
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.23354(2) 0.39974(4) 0.40805(2) 0.06158(14) Uani 1 1 d . . . . .
P1 P 0.35960(11) 0.4989(2) 0.37299(8) 0.0543(5) Uani 1 1 d . . . . .
O5 O 0.2734(3) 0.4769(6) 0.4881(2) 0.0648(15) Uani 1 1 d . . . . .
O4 O 0.3091(3) 0.5164(6) 0.3978(2) 0.0674(16) Uani 1 1 d . . . . .
O6 O 0.2005(3) 0.6115(7) 0.4075(2) 0.0689(16) Uani 1 1 d . . . . .
O3 O 0.2904(4) 0.1053(8) 0.4215(3) 0.106(3) Uani 1 1 d . . . . .
O2 O 0.1741(4) 0.3330(8) 0.2903(3) 0.103(2) Uani 1 1 d . . . . .
C22 C 0.2647(4) 0.6070(9) 0.4964(3) 0.0546(19) Uani 1 1 d . . . . .
C4 C 0.3361(4) 0.4129(8) 0.3093(3) 0.0536(19) Uani 1 1 d . . . . .
C2 C 0.1973(5) 0.3577(9) 0.3347(4) 0.078(3) Uani 1 1 d . . . . .
C10 C 0.4210(4) 0.3959(9) 0.4147(3) 0.061(2) Uani 1 1 d . . . . .
C8 C 0.3192(5) 0.2012(10) 0.2572(4) 0.080(3) Uani 1 1 d . . . . .
H8 H 0.322090 0.103006 0.255515 0.096 Uiso 1 1 calc R U . . .
C23 C 0.2219(4) 0.6854(9) 0.4498(3) 0.057(2) Uani 1 1 d . . . . .
C21 C 0.3702(4) 0.7892(9) 0.3883(3) 0.069(2) Uani 1 1 d . . . . .
H21 H 0.340964 0.780022 0.406065 0.082 Uiso 1 1 calc R U . . .
C9 C 0.3405(4) 0.2698(9) 0.3049(3) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.358660 0.217100 0.335562 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2690(5) 0.2158(12) 0.4159(4) 0.083(3) Uani 1 1 d . . . . .
O1 O 0.1248(4) 0.2695(12) 0.4311(4) 0.142(4) Uani 1 1 d . . . . .
C16 C 0.3878(4) 0.6721(8) 0.3646(3) 0.056(2) Uani 1 1 d . . . . .
C5 C 0.3097(4) 0.4932(10) 0.2632(3) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.307161 0.591340 0.265114 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4691(5) 0.3534(10) 0.3960(4) 0.083(3) Uani 1 1 d . . . . .
H11 H 0.468511 0.375726 0.361207 0.100 Uiso 1 1 calc R U . . .
C6 C 0.2873(5) 0.4233(13) 0.2143(4) 0.088(3) Uani 1 1 d . . . . .
H6 H 0.268338 0.474695 0.183476 0.106 Uiso 1 1 calc R U . . .
C24 C 0.2908(4) 0.6741(9) 0.5447(3) 0.065(2) Uani 1 1 d . . . . .
H24 H 0.316823 0.624793 0.573233 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2932(5) 0.2786(14) 0.2114(4) 0.089(3) Uani 1 1 d . . . . .
H7 H 0.279611 0.232922 0.178501 0.106 Uiso 1 1 calc R U . . .
C17 C 0.4316(5) 0.6901(11) 0.3398(4) 0.092(3) Uani 1 1 d . . . . .
H17 H 0.444841 0.612144 0.324522 0.111 Uiso 1 1 calc R U . . .
C15 C 0.4212(5) 0.3652(11) 0.4657(3) 0.083(3) Uani 1 1 d . . . . .
H15 H 0.389164 0.394914 0.477933 0.100 Uiso 1 1 calc R U . . .
C1 C 0.1672(5) 0.3180(13) 0.4232(4) 0.088(3) Uani 1 1 d . . . . .
C12 C 0.5170(5) 0.2794(13) 0.4285(5) 0.102(4) Uani 1 1 d . . . . .
H12 H 0.549219 0.251180 0.416349 0.122 Uiso 1 1 calc R U . . .
C20 C 0.3963(5) 0.9196(10) 0.3854(4) 0.088(3) Uani 1 1 d . . . . .
H20 H 0.384442 0.998631 0.400996 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4392(6) 0.9328(10) 0.3598(5) 0.099(4) Uani 1 1 d . . . . .
H19 H 0.456866 1.020727 0.358171 0.119 Uiso 1 1 calc R U . . .
C18 C 0.4564(6) 0.8192(11) 0.3368(5) 0.109(4) Uani 1 1 d . . . . .
H18 H 0.485374 0.829231 0.318830 0.130 Uiso 1 1 calc R U . . .
C14 C 0.4691(7) 0.2899(16) 0.4993(4) 0.116(5) Uani 1 1 d . . . . .
H14 H 0.469494 0.268189 0.534144 0.139 Uiso 1 1 calc R U . . .
C13 C 0.5162(7) 0.2474(15) 0.4804(6) 0.126(5) Uani 1 1 d . . . . .
H13 H 0.548276 0.196137 0.502847 0.151 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 C1 1.858(12) . ?
Re1 C2 1.892(11) . ?
Re1 C3 1.902(12) . ?
Re1 O6 2.135(6) . ?
Re1 O4 2.144(6) . ?
Re1 O5 2.146(5) . ?
P1 O4 1.502(6) . ?
P1 C4 1.785(7) . ?
P1 C10 1.794(9) . ?
P1 C16 1.796(8) . ?
O5 C22 1.272(9) . ?
O6 C23 1.275(9) . ?
O3 C3 1.144(12) . ?
O2 C2 1.147(11) . ?
C22 C24 1.380(11) . ?
C22 C23 1.513(11) . ?
C4 C9 1.361(11) . ?
C4 C5 1.400(11) . ?
C10 C15 1.364(11) . ?
C10 C11 1.397(13) . ?
C8 C9 1.360(12) . ?
C8 C7 1.377(14) . ?
C23 C24 1.373(12) 7_566 ?
C21 C20 1.382(13) . ?
C21 C16 1.385(11) . ?
O1 C1 1.150(12) . ?
C16 C17 1.364(12) . ?
C5 C6 1.393(12) . ?
C11 C12 1.366(14) . ?
C6 C7 1.376(15) . ?
C17 C18 1.356(14) . ?
C15 C14 1.384(16) . ?
C12 C13 1.397(17) . ?
C20 C19 1.354(15) . ?
C19 C18 1.344(15) . ?
C14 C13 1.381(17) . ?

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
C1 Re1 C2 89.2(4) . . ?
C1 Re1 C3 87.4(5) . . ?
C2 Re1 C3 87.9(4) . . ?
C1 Re1 O6 94.3(4) . . ?
C2 Re1 O6 98.1(3) . . ?
C3 Re1 O6 173.8(3) . . ?
C1 Re1 O4 172.3(4) . . ?
C2 Re1 O4 96.3(3) . . ?
C3 Re1 O4 98.2(4) . . ?
O6 Re1 O4 79.7(2) . . ?
C1 Re1 O5 94.2(3) . . ?
C2 Re1 O5 172.3(3) . . ?
C3 Re1 O5 99.1(3) . . ?
O6 Re1 O5 74.8(2) . . ?
O4 Re1 O5 79.6(2) . . ?
O4 P1 C4 113.3(4) . . ?
O4 P1 C10 111.7(4) . . ?
C4 P1 C10 106.6(4) . . ?
O4 P1 C16 108.0(4) . . ?
C4 P1 C16 108.6(4) . . ?
C10 P1 C16 108.5(4) . . ?
C22 O5 Re1 116.7(5) . . ?
P1 O4 Re1 139.6(3) . . ?
C23 O6 Re1 117.5(5) . . ?
O5 C22 C24 123.4(7) . . ?
O5 C22 C23 115.6(7) . . ?
C24 C22 C23 121.0(8) . . ?
C9 C4 C5 119.2(7) . . ?
C9 C4 P1 121.3(6) . . ?
C5 C4 P1 119.4(6) . . ?
O2 C2 Re1 178.5(10) . . ?
C15 C10 C11 120.8(9) . . ?
C15 C10 P1 118.8(8) . . ?
C11 C10 P1 120.4(6) . . ?
C9 C8 C7 119.3(9) . . ?
O6 C23 C24 125.4(8) . 7_566 ?
O6 C23 C22 114.9(7) . . ?
C24 C23 C22 119.7(7) 7_566 . ?
C20 C21 C16 119.6(9) . . ?
C8 C9 C4 122.3(9) . . ?
O3 C3 Re1 178.8(8) . . ?
C17 C16 C21 118.1(8) . . ?
C17 C16 P1 121.2(7) . . ?
C21 C16 P1 120.3(7) . . ?
C6 C5 C4 118.8(9) . . ?
C12 C11 C10 120.4(10) . . ?
C7 C6 C5 120.2(9) . . ?
C23 C24 C22 119.3(7) 7_566 . ?
C6 C7 C8 120.2(9) . . ?
C18 C17 C16 121.5(10) . . ?
C10 C15 C14 119.9(11) . . ?
O1 C1 Re1 177.7(11) . . ?
C11 C12 C13 118.2(12) . . ?
C19 C20 C21 120.3(9) . . ?
C18 C19 C20 120.2(10) . . ?
C19 C18 C17 120.3(11) . . ?
C13 C14 C15 119.0(11) . . ?
C14 C13 C12 121.7(12) . . ?

_refine_diff_density_max         1.075
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.119



####################################################################### 
# 
# 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_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1857489'
_audit_update_record             
;
2018-08-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H66 Cl2 O12 P2 Re2'
_chemical_formula_sum            'C48 H66 Cl2 O12 P2 Re2'
_chemical_formula_weight         1340.24

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'
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'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.381(2)
_cell_length_b                   15.843(4)
_cell_length_c                   17.889(4)
_cell_angle_alpha                95.666(7)
_cell_angle_beta                 104.060(9)
_cell_angle_gamma                98.898(9)
_cell_volume                     2522.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.54

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.024
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20990
_diffrn_reflns_av_unetI/netI     0.1337
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.498
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_full        25.055
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.890
_reflns_number_total             20990
_reflns_number_gt                14228
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+412.3304P] 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         20990
_refine_ls_number_parameters     297
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2105
_refine_ls_R_factor_gt           0.1546
_refine_ls_wR_factor_ref         0.4019
_refine_ls_wR_factor_gt          0.3658
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_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
Re2 Re 0.6585(2) 0.29945(9) 0.08578(9) 0.0451(6) Uani 1 1 d . . . . .
Re1 Re 0.4300(2) 0.22886(9) 0.58694(9) 0.0412(5) Uani 1 1 d . . . . .
P2 P 0.2874(13) 0.2105(5) -0.0158(5) 0.030(2) Uani 1 1 d . . . . .
P1 P 0.7033(13) 0.2891(5) 0.4893(5) 0.032(2) Uani 1 1 d . . . . .
O6 O 0.352(3) 0.1324(13) 0.4870(12) 0.028(5) Uiso 1 1 d . . . . .
O5 O 0.526(3) 0.1206(13) 0.6224(12) 0.028(5) Uiso 1 1 d . . . . .
O10 O 0.420(4) 0.2704(16) 0.0384(14) 0.041(6) Uiso 1 1 d . . . . .
O11 O 0.596(3) 0.4183(14) 0.1231(12) 0.030(5) Uiso 1 1 d . . . . .
O12 O 0.638(3) 0.3661(13) -0.0113(11) 0.027(5) Uiso 1 1 d . . . . .
C48 C 0.560(5) 0.430(2) -0.0088(18) 0.040(9) Uiso 1 1 d D . . . .
C15 C 0.450(5) 0.275(2) 0.3640(18) 0.031(7) Uiso 1 1 d . . . . .
H15A H 0.486248 0.238647 0.326785 0.037 Uiso 1 1 calc R U . . .
H15B H 0.401493 0.236517 0.394828 0.037 Uiso 1 1 calc R U . . .
C49 C 0.525(6) 0.468(3) -0.0744(18) 0.047(10) Uiso 1 1 d D . . . .
O9 O 0.741(4) 0.1356(16) 0.0106(14) 0.044(6) Uiso 1 1 d . . . . .
O8 O 0.648(4) 0.2119(18) 0.2276(16) 0.053(7) Uiso 1 1 d . . . . .
O7 O 0.992(5) 0.368(2) 0.1636(19) 0.066(9) Uiso 1 1 d . . . . .
C26 C 0.650(5) 0.241(2) 0.1762(18) 0.030(7) Uiso 1 1 d . . . . .
C34 C 0.281(6) 0.086(2) 0.081(2) 0.044(9) Uiso 1 1 d . . . . .
H34A H 0.375961 0.119417 0.116167 0.052 Uiso 1 1 calc R U . . .
H34B H 0.307583 0.046768 0.043082 0.052 Uiso 1 1 calc R U . . .
C3 C 0.335(5) 0.319(2) 0.5430(18) 0.029(7) Uiso 1 1 d . . . . .
O3 O 0.277(3) 0.3709(15) 0.5172(13) 0.039(6) Uiso 1 1 d . . . . .
C2 C 0.533(5) 0.316(2) 0.6757(17) 0.034(8) Uiso 1 1 d D . . . .
C11 C 0.662(5) 0.407(2) 0.375(2) 0.042(9) Uiso 1 1 d . . . . .
H11A H 0.741711 0.450495 0.411412 0.051 Uiso 1 1 calc R U . . .
H11B H 0.707485 0.375145 0.339000 0.051 Uiso 1 1 calc R U . . .
O4 O 0.616(3) 0.2422(15) 0.5409(13) 0.036(6) Uiso 1 1 d . . . . .
O1 O 0.166(4) 0.1810(19) 0.6574(17) 0.058(8) Uiso 1 1 d . . . . .
C23 C 0.523(5) 0.061(2) 0.565(2) 0.038(8) Uiso 1 1 d . . . . .
C30 C 0.058(6) 0.147(3) 0.149(2) 0.052(11) Uiso 1 1 d . . . . .
H30A H -0.033204 0.108766 0.115008 0.062 Uiso 1 1 calc R U . . .
H30B H 0.026893 0.185823 0.186171 0.062 Uiso 1 1 calc R U . . .
C41 C 0.165(5) 0.272(2) -0.072(2) 0.042(9) Uiso 1 1 d . . . . .
H41 H 0.209625 0.288710 -0.114783 0.051 Uiso 1 1 calc R U . . .
C47 C 0.549(5) 0.459(2) 0.0650(17) 0.038(9) Uiso 1 1 d D . . . .
C37 C 0.317(6) -0.002(3) -0.166(2) 0.050(10) Uiso 1 1 d . . . . .
H37A H 0.247702 -0.055592 -0.193221 0.060 Uiso 1 1 calc R U . . .
H37B H 0.397976 -0.017506 -0.126088 0.060 Uiso 1 1 calc R U . . .
C46 C 0.155(5) 0.359(2) -0.025(2) 0.041(9) Uiso 1 1 d . . . . .
H46A H 0.096558 0.348173 0.013623 0.050 Uiso 1 1 calc R U . . .
H46B H 0.256525 0.391243 0.003402 0.050 Uiso 1 1 calc R U . . .
C35 C 0.347(6) 0.137(2) -0.080(2) 0.044(10) Uiso 1 1 d . . . . .
H35 H 0.429971 0.114706 -0.046235 0.053 Uiso 1 1 calc R U . . .
C44 C -0.086(6) 0.365(3) -0.120(3) 0.056(11) Uiso 1 1 d . . . . .
H44A H -0.140896 0.400744 -0.154610 0.068 Uiso 1 1 calc R U . . .
H44B H -0.134601 0.357235 -0.076863 0.068 Uiso 1 1 calc R U . . .
C31 C 0.160(6) 0.091(3) 0.194(2) 0.056(11) Uiso 1 1 d . . . . .
H31A H 0.104891 0.055077 0.223944 0.067 Uiso 1 1 calc R U . . .
H31B H 0.248418 0.128562 0.231216 0.067 Uiso 1 1 calc R U . . .
C39 C 0.493(6) 0.129(3) -0.181(2) 0.052(11) Uiso 1 1 d . . . . .
H39A H 0.577389 0.114084 -0.142072 0.063 Uiso 1 1 calc R U . . .
H39B H 0.534691 0.158831 -0.218722 0.063 Uiso 1 1 calc R U . . .
C6 C 1.085(6) 0.398(2) 0.666(2) 0.043(9) Uiso 1 1 d . . . . .
H6A H 1.156474 0.418460 0.636295 0.051 Uiso 1 1 calc R U . . .
H6B H 1.140134 0.371395 0.709682 0.051 Uiso 1 1 calc R U . . .
C17 C 0.916(5) 0.246(2) 0.408(2) 0.040(9) Uiso 1 1 d . . . . .
H17A H 0.895560 0.294007 0.378893 0.048 Uiso 1 1 calc R U . . .
H17B H 1.002455 0.267798 0.454001 0.048 Uiso 1 1 calc R U . . .
C40 C 0.420(5) 0.187(2) -0.1408(19) 0.037(8) Uiso 1 1 d . . . . .
H40A H 0.341634 0.206591 -0.179261 0.044 Uiso 1 1 calc R U . . .
H40B H 0.494624 0.238517 -0.112162 0.044 Uiso 1 1 calc R U . . .
C18 C 0.954(7) 0.177(3) 0.358(3) 0.059(12) Uiso 1 1 d . . . . .
H18A H 1.046064 0.200139 0.343289 0.071 Uiso 1 1 calc R U . . .
H18B H 0.872051 0.159125 0.309752 0.071 Uiso 1 1 calc R U . . .
C42 C -0.001(6) 0.223(3) -0.112(2) 0.052(11) Uiso 1 1 d . . . . .
H42A H 0.002310 0.168179 -0.142936 0.062 Uiso 1 1 calc R U . . .
H42B H -0.052665 0.208909 -0.071808 0.062 Uiso 1 1 calc R U . . .
C25 C 0.870(6) 0.342(3) 0.129(2) 0.045(9) Uiso 1 1 d . . . . .
C14 C 0.338(5) 0.327(2) 0.320(2) 0.044(9) Uiso 1 1 d . . . . .
H14A H 0.253756 0.285863 0.283537 0.052 Uiso 1 1 calc R U . . .
H14B H 0.297890 0.358639 0.358029 0.052 Uiso 1 1 calc R U . . .
C38 C 0.385(6) 0.042(2) -0.225(2) 0.045(10) Uiso 1 1 d . . . . .
H38A H 0.304662 0.055367 -0.266912 0.054 Uiso 1 1 calc R U . . .
H38B H 0.441158 0.004101 -0.248198 0.054 Uiso 1 1 calc R U . . .
C43 C -0.090(7) 0.276(3) -0.166(3) 0.059(12) Uiso 1 1 d . . . . .
H43A H -0.194788 0.244953 -0.186090 0.071 Uiso 1 1 calc R U . . .
H43B H -0.046899 0.283910 -0.210320 0.071 Uiso 1 1 calc R U . . .
C22 C 0.418(5) 0.068(2) 0.4877(18) 0.029(7) Uiso 1 1 d . . . . .
C20 C 0.852(6) 0.066(3) 0.427(3) 0.056(11) Uiso 1 1 d . . . . .
H20A H 0.869626 0.015458 0.453724 0.067 Uiso 1 1 calc R U . . .
H20B H 0.764174 0.046414 0.381034 0.067 Uiso 1 1 calc R U . . .
C27 C 0.708(5) 0.194(2) 0.0419(17) 0.028(7) Uiso 1 1 d . . . . .
C7 C 1.027(6) 0.475(3) 0.700(2) 0.048(10) Uiso 1 1 d . . . . .
H7A H 0.966587 0.456053 0.735250 0.058 Uiso 1 1 calc R U . . .
H7B H 1.113199 0.519657 0.730340 0.058 Uiso 1 1 calc R U . . .
C19 C 0.979(5) 0.097(2) 0.401(2) 0.042(9) Uiso 1 1 d . . . . .
H19A H 0.997176 0.050633 0.364581 0.051 Uiso 1 1 calc R U . . .
H19B H 1.068079 0.113091 0.445667 0.051 Uiso 1 1 calc R U . . .
C9 C 0.796(5) 0.447(2) 0.586(2) 0.041(9) Uiso 1 1 d . . . . .
H9A H 0.725827 0.427301 0.616574 0.050 Uiso 1 1 calc R U . . .
H9B H 0.741757 0.471947 0.541090 0.050 Uiso 1 1 calc R U . . .
C28 C 0.214(7) 0.145(3) 0.041(3) 0.057(12) Uiso 1 1 d . . . . .
H28 H 0.125743 0.106937 0.002119 0.068 Uiso 1 1 calc R U . . .
C10 C 0.586(4) 0.344(2) 0.4202(17) 0.026(7) Uiso 1 1 d . . . . .
H10 H 0.538902 0.379878 0.452442 0.032 Uiso 1 1 calc R U . . .
C5 C 0.964(5) 0.331(2) 0.6146(19) 0.035(8) Uiso 1 1 d D . . . .
H5A H 0.905934 0.298891 0.645931 0.042 Uiso 1 1 calc R U . . .
H5B H 1.006723 0.288636 0.585893 0.042 Uiso 1 1 calc R U . . .
C32 C 0.211(6) 0.031(2) 0.130(2) 0.044(9) Uiso 1 1 d . . . . .
H32A H 0.283314 -0.002562 0.156944 0.053 Uiso 1 1 calc R U . . .
H32B H 0.122702 -0.009955 0.096835 0.053 Uiso 1 1 calc R U . . .
C16 C 0.778(5) 0.210(2) 0.4362(19) 0.034(8) Uiso 1 1 d . . . . .
H16 H 0.696649 0.183814 0.388569 0.041 Uiso 1 1 calc R U . . .
C45 C 0.077(7) 0.411(3) -0.086(3) 0.061(12) Uiso 1 1 d . . . . .
H45A H 0.080988 0.470159 -0.061842 0.073 Uiso 1 1 calc R U . . .
H45B H 0.128445 0.413802 -0.128236 0.073 Uiso 1 1 calc R U . . .
C36 C 0.235(6) 0.055(3) -0.128(2) 0.051(11) Uiso 1 1 d . . . . .
H36A H 0.186932 0.023376 -0.093052 0.062 Uiso 1 1 calc R U . . .
H36B H 0.156511 0.072514 -0.167969 0.062 Uiso 1 1 calc R U . . .
C21 C 0.814(6) 0.137(2) 0.484(2) 0.045(10) Uiso 1 1 d . . . . .
H21A H 0.727336 0.113076 0.502461 0.054 Uiso 1 1 calc R U . . .
H21B H 0.900877 0.158519 0.529425 0.054 Uiso 1 1 calc R U . . .
C13 C 0.406(5) 0.389(2) 0.276(2) 0.042(9) Uiso 1 1 d . . . . .
H13A H 0.330527 0.421759 0.250986 0.050 Uiso 1 1 calc R U . . .
H13B H 0.437186 0.356624 0.233914 0.050 Uiso 1 1 calc R U . . .
C8 C 0.935(5) 0.514(2) 0.638(2) 0.043(9) Uiso 1 1 d . . . . .
H8A H 0.996911 0.537632 0.604294 0.052 Uiso 1 1 calc R U . . .
H8B H 0.898865 0.563234 0.661842 0.052 Uiso 1 1 calc R U . . .
C1 C 0.268(5) 0.208(2) 0.6308(19) 0.033(8) Uiso 1 1 d . . . . .
C12 C 0.541(6) 0.451(3) 0.328(2) 0.051(11) Uiso 1 1 d . . . . .
H12A H 0.506697 0.488606 0.365243 0.061 Uiso 1 1 calc R U . . .
H12B H 0.586532 0.488654 0.295841 0.061 Uiso 1 1 calc R U . . .
O2 O 0.583(5) 0.356(2) 0.7330(18) 0.075(10) Uiso 1 1 d D . . . .
Cl2 Cl 0.532(4) 0.4311(14) -0.1593(14) 0.163(12) Uani 1 1 d D . . . .
C24 C 0.597(5) -0.009(2) 0.5789(19) 0.035(8) Uiso 1 1 d . . . . .
C4 C 0.865(7) 0.374(3) 0.559(3) 0.075(15) Uiso 1 1 d D . . . .
H4 H 0.927450 0.398829 0.525266 0.090 Uiso 1 1 calc R U . . .
C29 C 0.132(7) 0.199(3) 0.101(3) 0.057(12) Uiso 1 1 d . . . . .
H29A H 0.209055 0.244804 0.135904 0.069 Uiso 1 1 calc R U . . .
H29B H 0.056500 0.226928 0.068700 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.700(3) -0.0164(12) 0.6631(9) 0.118(8) 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
Re2 C25 1.93(5) . ?
Re2 C27 1.95(3) . ?
Re2 C26 1.95(3) . ?
Re2 O12 2.11(2) . ?
Re2 O11 2.15(2) . ?
Re2 O10 2.15(3) . ?
Re1 C1 1.88(5) . ?
Re1 C3 1.93(3) . ?
Re1 C2 1.95(3) . ?
Re1 O4 2.09(3) . ?
Re1 O6 2.13(2) . ?
Re1 O5 2.14(2) . ?
P2 O10 1.50(3) . ?
P2 C28 1.71(5) . ?
P2 C35 1.80(4) . ?
P2 C41 1.81(4) . ?
P1 O4 1.55(3) . ?
P1 C16 1.82(4) . ?
P1 C10 1.82(3) . ?
P1 C4 1.95(6) . ?
O6 C22 1.27(4) . ?
O5 C23 1.31(4) . ?
O11 C47 1.30(4) . ?
O12 C48 1.35(5) . ?
C48 C49 1.36(5) . ?
C48 C47 1.39(3) . ?
C15 C14 1.54(5) . ?
C15 C10 1.60(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C49 C47 1.45(6) 2_665 ?
C49 Cl2 1.59(3) . ?
O9 C27 1.15(4) . ?
O8 C26 1.07(4) . ?
O7 C25 1.15(6) . ?
C34 C28 1.37(6) . ?
C34 C32 1.49(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C3 O3 1.13(4) . ?
C2 O2 1.10(3) . ?
C11 C12 1.54(6) . ?
C11 C10 1.55(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O1 C1 1.20(5) . ?
C23 C24 1.41(5) . ?
C23 C22 1.52(5) . ?
C30 C29 1.46(6) . ?
C30 C31 1.54(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C41 C46 1.57(5) . ?
C41 C42 1.59(6) . ?
C41 H41 1.0000 . ?
C37 C36 1.49(7) . ?
C37 C38 1.52(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C46 C45 1.54(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C35 C36 1.56(6) . ?
C35 C40 1.63(6) . ?
C35 H35 1.0000 . ?
C44 C45 1.53(7) . ?
C44 C43 1.56(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C31 C32 1.63(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C39 C40 1.46(6) . ?
C39 C38 1.58(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C6 C5 1.48(5) . ?
C6 C7 1.55(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C17 C18 1.48(6) . ?
C17 C16 1.55(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C18 C19 1.56(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C42 C43 1.51(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C14 C13 1.49(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C22 C24 1.40(5) 2_656 ?
C20 C19 1.42(7) . ?
C20 C21 1.58(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C7 C8 1.48(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C9 C4 1.50(6) . ?
C9 C8 1.58(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C28 C29 1.71(7) . ?
C28 H28 1.0000 . ?
C10 H10 1.0000 . ?
C5 C4 1.49(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C16 C21 1.54(5) . ?
C16 H16 1.0000 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C13 C12 1.52(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C24 Cl1 1.61(4) . ?
C4 H4 1.0000 . ?
C29 H29A 0.9900 . ?
C29 H29B 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
C25 Re2 C27 88.1(17) . . ?
C25 Re2 C26 90.6(16) . . ?
C27 Re2 C26 85.7(14) . . ?
C25 Re2 O12 95.6(14) . . ?
C27 Re2 O12 99.2(11) . . ?
C26 Re2 O12 172.2(14) . . ?
C25 Re2 O11 93.9(14) . . ?
C27 Re2 O11 174.6(10) . . ?
C26 Re2 O11 99.3(12) . . ?
O12 Re2 O11 75.6(8) . . ?
C25 Re2 O10 172.0(14) . . ?
C27 Re2 O10 99.1(13) . . ?
C26 Re2 O10 93.2(14) . . ?
O12 Re2 O10 80.0(10) . . ?
O11 Re2 O10 78.5(10) . . ?
C1 Re1 C3 85.3(16) . . ?
C1 Re1 C2 89.3(17) . . ?
C3 Re1 C2 85.9(14) . . ?
C1 Re1 O4 175.1(12) . . ?
C3 Re1 O4 99.5(14) . . ?
C2 Re1 O4 92.0(15) . . ?
C1 Re1 O6 99.2(13) . . ?
C3 Re1 O6 97.9(11) . . ?
C2 Re1 O6 170.9(15) . . ?
O4 Re1 O6 79.3(10) . . ?
C1 Re1 O5 96.4(13) . . ?
C3 Re1 O5 173.3(11) . . ?
C2 Re1 O5 100.5(12) . . ?
O4 Re1 O5 78.7(10) . . ?
O6 Re1 O5 75.5(8) . . ?
O10 P2 C28 106(2) . . ?
O10 P2 C35 111(2) . . ?
C28 P2 C35 103(2) . . ?
O10 P2 C41 109.7(16) . . ?
C28 P2 C41 117(2) . . ?
C35 P2 C41 110.0(19) . . ?
O4 P1 C16 108.8(16) . . ?
O4 P1 C10 112.2(17) . . ?
C16 P1 C10 109.2(16) . . ?
O4 P1 C4 107(2) . . ?
C16 P1 C4 111(2) . . ?
C10 P1 C4 109.1(16) . . ?
C22 O6 Re1 116(2) . . ?
C23 O5 Re1 115(2) . . ?
P2 O10 Re2 147.2(18) . . ?
C47 O11 Re2 112(2) . . ?
C48 O12 Re2 114(2) . . ?
O12 C48 C49 117(3) . . ?
O12 C48 C47 114(3) . . ?
C49 C48 C47 128(4) . . ?
C14 C15 C10 107(3) . . ?
C14 C15 H15A 110.4 . . ?
C10 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
C10 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C48 C49 C47 113(3) . 2_665 ?
C48 C49 Cl2 127(3) . . ?
C47 C49 Cl2 119(3) 2_665 . ?
O8 C26 Re2 177(3) . . ?
C28 C34 C32 125(5) . . ?
C28 C34 H34A 106.2 . . ?
C32 C34 H34A 106.2 . . ?
C28 C34 H34B 106.2 . . ?
C32 C34 H34B 106.2 . . ?
H34A C34 H34B 106.4 . . ?
O3 C3 Re1 178(4) . . ?
O2 C2 Re1 168(4) . . ?
C12 C11 C10 108(4) . . ?
C12 C11 H11A 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
P1 O4 Re1 148.4(16) . . ?
O5 C23 C24 121(3) . . ?
O5 C23 C22 115(3) . . ?
C24 C23 C22 123(3) . . ?
C29 C30 C31 113(5) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C46 C41 C42 108(4) . . ?
C46 C41 P2 114(3) . . ?
C42 C41 P2 116(3) . . ?
C46 C41 H41 106.2 . . ?
C42 C41 H41 106.2 . . ?
P2 C41 H41 106.2 . . ?
O11 C47 C48 120(3) . . ?
O11 C47 C49 121(3) . 2_665 ?
C48 C47 C49 118(3) . 2_665 ?
C36 C37 C38 112(4) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C45 C46 C41 105(3) . . ?
C45 C46 H46A 110.7 . . ?
C41 C46 H46A 110.7 . . ?
C45 C46 H46B 110.7 . . ?
C41 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
C36 C35 C40 107(3) . . ?
C36 C35 P2 120(4) . . ?
C40 C35 P2 111(2) . . ?
C36 C35 H35 105.5 . . ?
C40 C35 H35 105.5 . . ?
P2 C35 H35 105.5 . . ?
C45 C44 C43 109(5) . . ?
C45 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C30 C31 C32 107(3) . . ?
C30 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
C30 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C40 C39 C38 114(5) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C5 C6 C7 113(4) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C18 C17 C16 111(3) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C39 C40 C35 109(3) . . ?
C39 C40 H40A 109.9 . . ?
C35 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C35 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C17 C18 C19 111(4) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C43 C42 C41 112(4) . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
O7 C25 Re2 172(4) . . ?
C13 C14 C15 113(4) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C37 C38 C39 108(3) . . ?
C37 C38 H38A 110.0 . . ?
C39 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
C39 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C42 C43 C44 109(4) . . ?
C42 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
O6 C22 C24 123(3) . 2_656 ?
O6 C22 C23 115(3) . . ?
C24 C22 C23 121(3) 2_656 . ?
C19 C20 C21 112(4) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
O9 C27 Re2 174(3) . . ?
C8 C7 C6 112(3) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C20 C19 C18 110(4) . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C4 C9 C8 103(4) . . ?
C4 C9 H9A 111.1 . . ?
C8 C9 H9A 111.1 . . ?
C4 C9 H9B 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C34 C28 C29 107(4) . . ?
C34 C28 P2 127(5) . . ?
C29 C28 P2 112(3) . . ?
C34 C28 H28 102.7 . . ?
C29 C28 H28 102.7 . . ?
P2 C28 H28 102.7 . . ?
C11 C10 C15 112(3) . . ?
C11 C10 P1 119(3) . . ?
C15 C10 P1 110(2) . . ?
C11 C10 H10 104.9 . . ?
C15 C10 H10 104.9 . . ?
P1 C10 H10 104.9 . . ?
C6 C5 C4 108(3) . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C34 C32 C31 109(3) . . ?
C34 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C34 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C21 C16 C17 109(4) . . ?
C21 C16 P1 111(3) . . ?
C17 C16 P1 117(2) . . ?
C21 C16 H16 106.8 . . ?
C17 C16 H16 106.8 . . ?
P1 C16 H16 106.8 . . ?
C44 C45 C46 109(4) . . ?
C44 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
C44 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C37 C36 C35 110(5) . . ?
C37 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C16 C21 C20 106(3) . . ?
C16 C21 H21A 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C16 C21 H21B 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C14 C13 C12 111(3) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C7 C8 C9 112(3) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O1 C1 Re1 170(3) . . ?
C13 C12 C11 114(3) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C22 C24 C23 115(3) 2_656 . ?
C22 C24 Cl1 123(3) 2_656 . ?
C23 C24 Cl1 122(3) . . ?
C5 C4 C9 122(4) . . ?
C5 C4 P1 110(3) . . ?
C9 C4 P1 107(4) . . ?
C5 C4 H4 105.7 . . ?
C9 C4 H4 105.7 . . ?
P1 C4 H4 105.7 . . ?
C30 C29 C28 116(4) . . ?
C30 C29 H29A 108.2 . . ?
C28 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?

_refine_diff_density_max         5.749
_refine_diff_density_min         -4.469
_refine_diff_density_rms         0.480

####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1857490'
_audit_update_record             
;
2018-08-26 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 O14 P2 Re2'
_chemical_formula_weight         1267.07

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   25.0720(18)
_cell_length_b                   12.5382(10)
_cell_length_c                   14.8004(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.093(2)
_cell_angle_gamma                90
_cell_volume                     4617.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      26.46

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.376
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67057
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5327
_reflns_number_gt                4370
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0229P)²+19.1335P] 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         5327
_refine_ls_number_parameters     280
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.005
_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 0.59547(2) 0.78888(2) 0.53926(2) 0.04303(7) Uani 1 1 d . . . . .
P1 P 0.65960(5) 0.68263(9) 0.74356(8) 0.0415(3) Uani 1 1 d . . . . .
O4 O 0.64479(13) 0.7577(3) 0.6664(2) 0.0506(8) Uani 1 1 d . . . . .
O6 O 0.64968(11) 0.6721(2) 0.4965(2) 0.0431(7) Uani 1 1 d . . . . .
O5 O 0.66689(11) 0.8762(2) 0.5204(2) 0.0443(7) Uani 1 1 d . . . . .
O1 O 0.53712(18) 0.8382(4) 0.3514(3) 0.0867(13) Uani 1 1 d . . . . .
C23 C 0.69844(17) 0.7019(3) 0.4987(3) 0.0385(9) Uani 1 1 d . . . . .
O3 O 0.53637(18) 0.9738(4) 0.6143(4) 0.0985(15) Uani 1 1 d . . . . .
C22 C 0.70773(17) 0.8207(3) 0.5107(3) 0.0381(9) Uani 1 1 d . . . . .
C24 C 0.741385 0.635801 0.489716 0.041 Uani 1 1 d . U . . .
C4 C 0.64943(18) 0.7472(4) 0.8478(3) 0.0452(10) Uani 1 1 d . . . . .
C16 C 0.72933(18) 0.6484(3) 0.7477(3) 0.0426(10) Uani 1 1 d . . . . .
O2 O 0.50085(17) 0.6438(4) 0.5652(4) 0.1007(16) Uani 1 1 d . . . . .
C10 C 0.62241(18) 0.5606(4) 0.7352(3) 0.0464(10) Uani 1 1 d . . . . .
C3 C 0.5576(2) 0.9031(4) 0.5851(4) 0.0597(13) Uani 1 1 d . . . . .
C17 C 0.7649(2) 0.7260(4) 0.7262(3) 0.0539(12) Uani 1 1 d . . . . .
H17 H 0.752655 0.794919 0.712941 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6109(2) 0.8251(5) 0.8461(4) 0.0656(14) Uani 1 1 d . . . . .
H9 H 0.591265 0.843229 0.790797 0.079 Uiso 1 1 calc R U . . .
C15 C 0.5978(2) 0.5215(4) 0.8073(4) 0.0599(13) Uani 1 1 d . . . . .
H15 H 0.599862 0.559370 0.861710 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8185(2) 0.7021(5) 0.7243(4) 0.0636(14) Uani 1 1 d . . . . .
H18 H 0.841993 0.754692 0.709296 0.076 Uiso 1 1 calc R U . . .
C1 C 0.5590(2) 0.8201(4) 0.4222(4) 0.0587(13) Uani 1 1 d . . . . .
C2 C 0.5361(2) 0.6983(4) 0.5563(4) 0.0632(14) Uani 1 1 d . . . . .
C19 C 0.8369(2) 0.6022(5) 0.7443(4) 0.0697(15) Uani 1 1 d . . . . .
H19 H 0.872892 0.586036 0.741412 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5702(2) 0.4259(5) 0.7979(5) 0.0762(17) Uani 1 1 d . . . . .
H14 H 0.554132 0.399102 0.846515 0.091 Uiso 1 1 calc R U . . .
C13 C 0.5663(2) 0.3706(5) 0.7184(5) 0.0705(16) Uani 1 1 d . . . . .
H13 H 0.547458 0.306604 0.712929 0.085 Uiso 1 1 calc R U . . .
C11 C 0.6187(2) 0.5038(4) 0.6547(4) 0.0580(13) Uani 1 1 d . . . . .
H11 H 0.635457 0.529195 0.606375 0.070 Uiso 1 1 calc R U . . .
C20 C 0.8027(2) 0.5250(5) 0.7688(5) 0.0794(18) Uani 1 1 d . . . . .
H20 H 0.815838 0.457416 0.785178 0.095 Uiso 1 1 calc R U . . .
C21 C 0.7492(2) 0.5474(4) 0.7690(4) 0.0676(15) Uani 1 1 d . . . . .
H21 H 0.725948 0.494075 0.783593 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6788(3) 0.7223(5) 0.9294(4) 0.0730(16) Uani 1 1 d . . . . .
H5 H 0.705116 0.669738 0.932170 0.088 Uiso 1 1 calc R U . . .
C12 C 0.5901(2) 0.4089(4) 0.6458(4) 0.0687(15) Uani 1 1 d . . . . .
H12 H 0.587063 0.371414 0.591156 0.082 Uiso 1 1 calc R U . . .
C8 C 0.6005(3) 0.8774(6) 0.9243(5) 0.087(2) Uani 1 1 d . . . . .
H8 H 0.573575 0.928567 0.922351 0.105 Uiso 1 1 calc R U . . .
C7 C 0.6306(3) 0.8520(6) 1.0038(4) 0.0834(19) Uani 1 1 d . . . . .
H7 H 0.624548 0.887858 1.056654 0.100 Uiso 1 1 calc R U . . .
C6 C 0.6691(3) 0.7763(6) 1.0086(4) 0.089(2) Uani 1 1 d . . . . .
H6 H 0.689123 0.760059 1.064080 0.106 Uiso 1 1 calc R U . . .
O7 O 0.736801 0.531552 0.485028 0.142 Uani 1 1 d . U . . .
H7A H 0.705895 0.515688 0.464789 0.213 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 C3 1.890(5) . ?
Re1 C1 1.897(6) . ?
Re1 C2 1.913(6) . ?
Re1 O6 2.145(3) . ?
Re1 O5 2.147(3) . ?
Re1 O4 2.156(3) . ?
P1 O4 1.491(3) . ?
P1 C10 1.788(5) . ?
P1 C4 1.788(5) . ?
P1 C16 1.794(5) . ?
O6 C23 1.275(5) . ?
O5 C22 1.261(5) . ?
O1 C1 1.144(6) . ?
C23 C24 1.378(4) . ?
C23 C22 1.515(6) . ?
O3 C3 1.145(6) . ?
C22 C24 1.388(4) 7_666 ?
C24 O7 1.31322(11) . ?
C4 C5 1.371(7) . ?
C4 C9 1.371(7) . ?
C16 C21 1.382(6) . ?
C16 C17 1.384(6) . ?
O2 C2 1.138(6) . ?
C10 C11 1.381(7) . ?
C10 C15 1.388(7) . ?
C17 C18 1.379(7) . ?
C17 H17 0.9300 . ?
C9 C8 1.383(8) . ?
C9 H9 0.9300 . ?
C15 C14 1.383(7) . ?
C15 H15 0.9300 . ?
C18 C19 1.355(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(8) . ?
C19 H19 0.9300 . ?
C14 C13 1.358(8) . ?
C14 H14 0.9300 . ?
C13 C12 1.379(8) . ?
C13 H13 0.9300 . ?
C11 C12 1.386(7) . ?
C11 H11 0.9300 . ?
C20 C21 1.373(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C5 C6 1.400(8) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C8 C7 1.355(9) . ?
C8 H8 0.9300 . ?
C7 C6 1.351(9) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
O7 H7A 0.8200 . ?

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
C3 Re1 C1 88.0(2) . . ?
C3 Re1 C2 88.2(2) . . ?
C1 Re1 C2 87.0(2) . . ?
C3 Re1 O6 170.93(18) . . ?
C1 Re1 O6 97.09(17) . . ?
C2 Re1 O6 99.51(18) . . ?
C3 Re1 O5 97.13(18) . . ?
C1 Re1 O5 95.28(19) . . ?
C2 Re1 O5 174.24(17) . . ?
O6 Re1 O5 74.97(11) . . ?
C3 Re1 O4 94.77(19) . . ?
C1 Re1 O4 173.86(19) . . ?
C2 Re1 O4 98.6(2) . . ?
O6 Re1 O4 79.49(12) . . ?
O5 Re1 O4 78.95(12) . . ?
O4 P1 C10 114.1(2) . . ?
O4 P1 C4 109.0(2) . . ?
C10 P1 C4 108.6(2) . . ?
O4 P1 C16 109.1(2) . . ?
C10 P1 C16 107.2(2) . . ?
C4 P1 C16 108.7(2) . . ?
P1 O4 Re1 147.6(2) . . ?
C23 O6 Re1 115.7(3) . . ?
C22 O5 Re1 115.8(3) . . ?
O6 C23 C24 125.4(3) . . ?
O6 C23 C22 115.1(4) . . ?
C24 C23 C22 119.5(3) . . ?
O5 C22 C24 122.9(3) . 7_666 ?
O5 C22 C23 116.1(4) . . ?
C24 C22 C23 120.9(3) 7_666 . ?
O7 C24 C23 122.64(17) . . ?
O7 C24 C22 117.71(17) . 7_666 ?
C23 C24 C22 119.6(2) . 7_666 ?
C5 C4 C9 118.6(5) . . ?
C5 C4 P1 122.6(4) . . ?
C9 C4 P1 118.8(4) . . ?
C21 C16 C17 118.2(4) . . ?
C21 C16 P1 123.3(4) . . ?
C17 C16 P1 118.5(3) . . ?
C11 C10 C15 119.5(4) . . ?
C11 C10 P1 118.7(4) . . ?
C15 C10 P1 121.8(4) . . ?
O3 C3 Re1 177.6(5) . . ?
C18 C17 C16 120.6(5) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C4 C9 C8 121.8(6) . . ?
C4 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C14 C15 C10 119.5(5) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O1 C1 Re1 179.5(5) . . ?
O2 C2 Re1 179.0(6) . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C13 C14 C15 120.8(6) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C19 C20 C21 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C13 C12 C11 119.5(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C7 C8 C9 118.3(6) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C6 C7 C8 121.9(6) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C6 C5 119.5(6) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C24 O7 H7A 109.5 . . ?

_refine_diff_density_max         1.332
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.102

