# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_gavr71
_audit_block_doi                 10.5517/ccdc.csd.cc2d3jbd
_database_code_depnum_ccdc_archive 'CCDC 2207923'
loop_
_audit_author_name
_audit_author_address
Tafeenko
;MSU
Russia
;
_audit_update_record             
;
2022-09-17 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 Cl O3 P'
_chemical_formula_sum            'C8 H10 Cl O3 P'
_chemical_formula_weight         220.58

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

_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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   15.5220(10)
_cell_length_b                   5.6987(4)
_cell_length_c                   26.800(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.618(10)
_cell_angle_gamma                90
_cell_volume                     2362.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4242
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.85

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .14
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_T_max  0.600

_diffrn_measurement_device_type  stoe
_diffrn_detector                 Pilatus100K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      ?
_diffrn_reflns_number            16165
_diffrn_reflns_av_unetI/netI     0.4808
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5274
_reflns_number_gt                1118
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.26(16)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         5274
_refine_ls_number_parameters     246
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2280
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_restrained_S_all      0.866
_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
Cl1A Cl 0.07957(19) 0.1678(5) 0.31136(10) 0.1071(11) Uani 1 1 d . . . . .
P1A P 0.13512(18) 0.2212(3) 0.05542(9) 0.0610(7) Uani 1 1 d . . . . .
O1A O 0.0447(4) 0.2942(8) 0.06328(18) 0.0656(17) Uani 1 1 d . . . . .
O2A O 0.1691(4) 0.3325(8) 0.0085(2) 0.0772(19) Uani 1 1 d . . . . .
H2A1 H 0.161422 0.503135 0.011501 0.116 Uiso 1 1 d . U . . .
O3A O 0.1461(4) -0.0465(8) 0.05085(19) 0.074(2) Uani 1 1 d . . . . .
H3A1 H 0.137885 -0.087626 0.015558 0.111 Uiso 1 1 d . U . . .
C1A C 0.1146(7) 0.207(2) 0.2513(4) 0.073(3) Uani 1 1 d . . . . .
C2A C 0.1592(7) 0.4095(19) 0.2419(4) 0.076(3) Uani 1 1 d . . . . .
H2A H 0.170118 0.524046 0.266313 0.091 Uiso 1 1 calc R U . . .
C3A C 0.1870(6) 0.4337(16) 0.1942(5) 0.079(3) Uani 1 1 d . . . . .
H3A H 0.216322 0.570233 0.186958 0.094 Uiso 1 1 calc R U . . .
C4A C 0.1737(5) 0.2669(16) 0.1569(4) 0.062(3) Uani 1 1 d . . . . .
C5A C 0.1268(6) 0.0678(16) 0.1691(4) 0.072(3) Uani 1 1 d . . . . .
H5A H 0.116050 -0.048114 0.144964 0.086 Uiso 1 1 calc R U . . .
C6A C 0.0964(7) 0.0375(16) 0.2149(5) 0.075(3) Uani 1 1 d . . . . .
H6A H 0.063996 -0.094371 0.221657 0.090 Uiso 1 1 calc R U . . .
C7A C 0.2084(6) 0.3073(16) 0.1069(3) 0.066(3) Uani 1 1 d . . . . .
C8A C 0.2962(6) 0.183(2) 0.1057(3) 0.112(4) Uani 1 1 d . . . . .
H8A1 H 0.335489 0.242842 0.132192 0.168 Uiso 1 1 calc R U . . .
H8A2 H 0.319188 0.212329 0.074064 0.168 Uiso 1 1 calc R U . . .
H8A3 H 0.288715 0.017622 0.110034 0.168 Uiso 1 1 calc R U . . .
Cl1B Cl 0.6019(2) 0.2869(7) 0.15960(11) 0.1424(14) Uani 1 1 d . . . . .
P1B P 0.58825(17) 0.2808(3) 0.41697(9) 0.0620(7) Uani 1 1 d . . . . .
O1B O 0.5024(4) 0.1655(8) 0.39394(19) 0.0655(16) Uani 1 1 d . . . . .
H1B1 H 0.487686 0.042754 0.417204 0.098 Uiso 1 1 d . U . . .
O2B O 0.6075(3) 0.2223(8) 0.47165(19) 0.0694(17) Uani 1 1 d . . . . .
O3B O 0.5791(4) 0.5474(9) 0.4050(2) 0.0748(19) Uani 1 1 d . . . . .
H3B1 H 0.569702 0.627757 0.436181 0.112 Uiso 1 1 d . U . . .
C1B C 0.6218(9) 0.263(3) 0.2242(4) 0.088(3) Uani 1 1 d . . . . .
C2B C 0.5928(7) 0.070(2) 0.2489(6) 0.094(4) Uani 1 1 d . . . . .
H2B H 0.560380 -0.044726 0.231204 0.113 Uiso 1 1 calc R U . . .
C3B C 0.6117(7) 0.0465(18) 0.3001(4) 0.077(3) Uani 1 1 d . . . . .
H3B H 0.594464 -0.086962 0.316544 0.092 Uiso 1 1 calc R U . . .
C4B C 0.6552(6) 0.2173(19) 0.3257(4) 0.061(2) Uani 1 1 d . . . . .
C5B C 0.6807(6) 0.4109(17) 0.3007(5) 0.076(3) Uani 1 1 d . . . . .
H5B H 0.710421 0.529918 0.318472 0.091 Uiso 1 1 calc R U . . .
C6B C 0.6638(7) 0.434(2) 0.2506(5) 0.084(3) Uani 1 1 d . . . . .
H6B H 0.681240 0.567774 0.234429 0.101 Uiso 1 1 calc R U . . .
C7B C 0.6745(7) 0.1939(19) 0.3819(4) 0.072(3) Uani 1 1 d . . . . .
C8B C 0.7587(7) 0.306(2) 0.4031(4) 0.129(4) Uani 1 1 d . . . . .
H8B1 H 0.806098 0.241769 0.386765 0.193 Uiso 1 1 calc R U . . .
H8B2 H 0.766958 0.275655 0.438412 0.193 Uiso 1 1 calc R U . . .
H8B3 H 0.756049 0.472808 0.397597 0.193 Uiso 1 1 calc R U . . .
H7A H 0.223(4) 0.524(11) 0.105(2) 0.06(2) Uiso 1 1 d . . . . .
H7B H 0.682(3) 0.046(9) 0.3854(19) 0.001(18) 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
Cl1A C1A 1.755(9) . ?
P1A O1A 1.496(6) . ?
P1A O2A 1.540(5) . ?
P1A O3A 1.541(5) . ?
P1A C7A 1.786(9) . ?
O2A H2A1 0.9839 . ?
O3A H3A1 0.9727 . ?
C1A C2A 1.381(13) . ?
C1A C6A 1.383(12) . ?
C2A C3A 1.387(12) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.383(11) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.400(11) . ?
C4A C7A 1.502(11) . ?
C5A C6A 1.362(12) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C7A C8A 1.537(11) . ?
C7A H7A 1.26(6) . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
Cl1B C1B 1.739(10) . ?
P1B O2B 1.509(5) . ?
P1B O3B 1.557(5) . ?
P1B O1B 1.567(5) . ?
P1B C7B 1.768(10) . ?
O1B H1B1 0.9764 . ?
O3B H3B1 0.9746 . ?
C1B C6B 1.342(14) . ?
C1B C2B 1.376(14) . ?
C2B C3B 1.386(14) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.341(11) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.367(11) . ?
C4B C7B 1.518(12) . ?
C5B C6B 1.353(12) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B C8B 1.524(13) . ?
C7B H7B 0.86(4) . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A P1A O2A 112.8(3) . . ?
O1A P1A O3A 113.4(3) . . ?
O2A P1A O3A 107.2(3) . . ?
O1A P1A C7A 111.2(4) . . ?
O2A P1A C7A 106.3(4) . . ?
O3A P1A C7A 105.4(4) . . ?
P1A O2A H2A1 106.7 . . ?
P1A O3A H3A1 108.0 . . ?
C2A C1A C6A 122.2(9) . . ?
C2A C1A Cl1A 118.0(9) . . ?
C6A C1A Cl1A 119.8(10) . . ?
C1A C2A C3A 116.6(9) . . ?
C1A C2A H2A 121.7 . . ?
C3A C2A H2A 121.7 . . ?
C4A C3A C2A 123.9(9) . . ?
C4A C3A H3A 118.0 . . ?
C2A C3A H3A 118.0 . . ?
C3A C4A C5A 116.0(9) . . ?
C3A C4A C7A 119.8(9) . . ?
C5A C4A C7A 124.2(8) . . ?
C6A C5A C4A 122.5(9) . . ?
C6A C5A H5A 118.8 . . ?
C4A C5A H5A 118.8 . . ?
C5A C6A C1A 118.7(9) . . ?
C5A C6A H6A 120.6 . . ?
C1A C6A H6A 120.6 . . ?
C4A C7A C8A 109.4(7) . . ?
C4A C7A P1A 113.3(7) . . ?
C8A C7A P1A 111.6(6) . . ?
C4A C7A H7A 105(3) . . ?
C8A C7A H7A 107(3) . . ?
P1A C7A H7A 110(3) . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
O2B P1B O3B 115.1(3) . . ?
O2B P1B O1B 112.7(3) . . ?
O3B P1B O1B 105.5(3) . . ?
O2B P1B C7B 110.8(4) . . ?
O3B P1B C7B 102.9(4) . . ?
O1B P1B C7B 109.3(4) . . ?
P1B O1B H1B1 106.5 . . ?
P1B O3B H3B1 107.4 . . ?
C6B C1B C2B 119.3(10) . . ?
C6B C1B Cl1B 120.4(12) . . ?
C2B C1B Cl1B 120.2(13) . . ?
C1B C2B C3B 120.0(10) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B C2B 119.7(10) . . ?
C4B C3B H3B 120.2 . . ?
C2B C3B H3B 120.2 . . ?
C3B C4B C5B 119.2(9) . . ?
C3B C4B C7B 119.7(10) . . ?
C5B C4B C7B 121.0(10) . . ?
C6B C5B C4B 121.5(10) . . ?
C6B C5B H5B 119.2 . . ?
C4B C5B H5B 119.2 . . ?
C1B C6B C5B 120.1(11) . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C4B C7B C8B 115.4(9) . . ?
C4B C7B P1B 113.9(7) . . ?
C8B C7B P1B 110.3(7) . . ?
C4B C7B H7B 102(4) . . ?
C8B C7B H7B 106(4) . . ?
P1B C7B H7B 109(4) . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 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
C6A C1A C2A C3A -1.4(15) . . . . ?
Cl1A C1A C2A C3A 179.2(7) . . . . ?
C1A C2A C3A C4A -1.1(15) . . . . ?
C2A C3A C4A C5A 2.0(14) . . . . ?
C2A C3A C4A C7A -178.4(9) . . . . ?
C3A C4A C5A C6A -0.5(14) . . . . ?
C7A C4A C5A C6A 179.9(9) . . . . ?
C4A C5A C6A C1A -1.9(15) . . . . ?
C2A C1A C6A C5A 2.9(15) . . . . ?
Cl1A C1A C6A C5A -177.8(8) . . . . ?
C3A C4A C7A C8A 96.0(9) . . . . ?
C5A C4A C7A C8A -84.4(10) . . . . ?
C3A C4A C7A P1A -138.8(7) . . . . ?
C5A C4A C7A P1A 40.7(11) . . . . ?
O1A P1A C7A C4A 42.1(7) . . . . ?
O2A P1A C7A C4A 165.3(6) . . . . ?
O3A P1A C7A C4A -81.2(7) . . . . ?
O1A P1A C7A C8A 166.1(6) . . . . ?
O2A P1A C7A C8A -70.8(7) . . . . ?
O3A P1A C7A C8A 42.8(7) . . . . ?
C6B C1B C2B C3B -4.1(16) . . . . ?
Cl1B C1B C2B C3B 177.4(8) . . . . ?
C1B C2B C3B C4B 2.9(15) . . . . ?
C2B C3B C4B C5B -0.6(14) . . . . ?
C2B C3B C4B C7B 178.9(9) . . . . ?
C3B C4B C5B C6B -0.5(14) . . . . ?
C7B C4B C5B C6B 180.0(9) . . . . ?
C2B C1B C6B C5B 3.0(16) . . . . ?
Cl1B C1B C6B C5B -178.5(8) . . . . ?
C4B C5B C6B C1B -0.7(15) . . . . ?
C3B C4B C7B C8B 147.9(9) . . . . ?
C5B C4B C7B C8B -32.6(12) . . . . ?
C3B C4B C7B P1B -83.0(10) . . . . ?
C5B C4B C7B P1B 96.5(10) . . . . ?
O2B P1B C7B C4B 172.3(7) . . . . ?
O3B P1B C7B C4B -64.2(9) . . . . ?
O1B P1B C7B C4B 47.6(9) . . . . ?
O2B P1B C7B C8B -56.1(8) . . . . ?
O3B P1B C7B C8B 67.5(8) . . . . ?
O1B P1B C7B C8B 179.2(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2A H2A1 O2B 0.98 1.80 2.582(6) 133.5 3_454
O3A H3A1 O2B 0.97 1.64 2.529(7) 149.8 3_444
O1B H1B1 O1A 0.98 1.60 2.542(6) 159.4 4_545
O3B H3B1 O1A 0.97 2.01 2.580(8) 114.9 4
O3B H3B1 O2A 0.97 2.65 3.414(8) 135.7 3
C2B H2B Cl1A 0.93 2.88 3.784(11) 163.7 4_545

_refine_diff_density_max         0.141
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_dg7904
_database_code_depnum_ccdc_archive 'CCDC 2420900'
loop_
_audit_author_name
_audit_author_address
'Viktor Tafeenko'
;Moscow State University, Russia
Russia
;
_audit_update_record             
;
2025-02-01 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H29 O3 P'
_chemical_formula_sum            'C18 H29 O3 P'
_chemical_formula_weight         324.38

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.9119(8)
_cell_length_b                   11.3949(7)
_cell_length_c                   18.6150(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1890.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2865
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      26.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .18
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  0.685

_diffrn_measurement_device_type  stoe
_diffrn_detector                 Pilatus100K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      ?
_diffrn_reflns_number            50009
_diffrn_reflns_av_unetI/netI     0.2593
_diffrn_reflns_av_R_equivalents  0.1778
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         28.238
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4607
_reflns_number_gt                1445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0072P)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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.29(14)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4607
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   0.652
_refine_ls_restrained_S_all      0.652
_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
P1 P 0.38299(14) 0.71904(11) 0.58146(7) 0.0502(4) Uani 1 1 d . . . . .
O1 O 0.4455(3) 0.7530(3) 0.51196(14) 0.0677(10) Uani 1 1 d . . . . .
O2 O 0.3109(3) 0.8232(2) 0.62486(13) 0.0510(8) Uani 1 1 d . . . . .
O3 O 0.4976(3) 0.6686(2) 0.63770(15) 0.0563(9) Uani 1 1 d . . . . .
C1 C 0.3892(6) 0.3064(4) 0.4528(2) 0.0497(12) Uani 1 1 d . . . . .
C2 C 0.2806(5) 0.3805(4) 0.4267(2) 0.0421(11) Uani 1 1 d . . . . .
C3 C 0.2343(5) 0.4755(4) 0.4676(2) 0.0460(12) Uani 1 1 d . . . . .
H3 H 0.159934 0.524528 0.449501 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2953(5) 0.5003(4) 0.5352(2) 0.0453(12) Uani 1 1 d . . . . .
C5 C 0.4020(6) 0.4241(4) 0.5601(2) 0.0616(14) Uani 1 1 d . . . . .
H5 H 0.443521 0.437025 0.605236 0.074 Uiso 1 1 calc R U . . .
C6 C 0.4502(5) 0.3288(4) 0.5206(3) 0.0636(15) Uani 1 1 d . . . . .
H6 H 0.523508 0.279316 0.539147 0.076 Uiso 1 1 calc R U . . .
C7 C 0.4479(5) 0.2041(4) 0.4108(2) 0.0678(14) Uani 1 1 d . . . . .
H7A H 0.407079 0.132094 0.430539 0.081 Uiso 1 1 calc R U . . .
H7B H 0.556211 0.200931 0.415518 0.081 Uiso 1 1 calc R U . . .
C8 C 0.4071(6) 0.2120(4) 0.3315(2) 0.0754(16) Uani 1 1 d . . . . .
H8A H 0.468218 0.271738 0.308685 0.091 Uiso 1 1 calc R U . . .
H8B H 0.428252 0.137569 0.308375 0.091 Uiso 1 1 calc R U . . .
C9 C 0.2460(6) 0.2414(4) 0.3221(2) 0.0675(15) Uani 1 1 d . . . . .
H9A H 0.184742 0.182779 0.345928 0.081 Uiso 1 1 calc R U . . .
H9B H 0.221074 0.240695 0.271379 0.081 Uiso 1 1 calc R U . . .
C10 C 0.2121(5) 0.3610(4) 0.3531(2) 0.0607(14) Uani 1 1 d . . . . .
H10A H 0.104199 0.370457 0.356552 0.073 Uiso 1 1 calc R U . . .
H10B H 0.249595 0.420574 0.320533 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2427(5) 0.6051(3) 0.5777(2) 0.0469(12) Uani 1 1 d . . . . .
H11 H 0.157106 0.638006 0.551442 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1847(5) 0.5722(4) 0.6525(2) 0.0685(15) Uani 1 1 d . . . . .
H12A H 0.107689 0.513776 0.648080 0.103 Uiso 1 1 calc R U . . .
H12B H 0.144222 0.640697 0.675470 0.103 Uiso 1 1 calc R U . . .
H12C H 0.265832 0.541670 0.680769 0.103 Uiso 1 1 calc R U . . .
C13 C 0.2097(5) 0.9076(4) 0.5900(2) 0.0541(12) Uani 1 1 d . . . . .
H13 H 0.176592 0.874734 0.544047 0.065 Uiso 1 1 calc R U . . .
C14 C 0.0773(6) 0.9218(5) 0.6373(3) 0.103(2) Uani 1 1 d . . . . .
H14A H 0.108138 0.955005 0.682340 0.155 Uiso 1 1 calc R U . . .
H14B H 0.031877 0.846569 0.645553 0.155 Uiso 1 1 calc R U . . .
H14C H 0.005938 0.972952 0.614682 0.155 Uiso 1 1 calc R U . . .
C15 C 0.2903(6) 1.0167(5) 0.5763(3) 0.126(2) Uani 1 1 d . . . . .
H15A H 0.323329 1.049805 0.620963 0.188 Uiso 1 1 calc R U . . .
H15B H 0.224871 1.071144 0.552408 0.188 Uiso 1 1 calc R U . . .
H15C H 0.375669 1.001009 0.546316 0.188 Uiso 1 1 calc R U . . .
C16 C 0.6457(6) 0.7173(5) 0.6480(3) 0.0705(14) Uani 1 1 d . . . . .
H16 H 0.671396 0.765273 0.606093 0.085 Uiso 1 1 calc R U . . .
C17 C 0.7528(6) 0.6172(6) 0.6525(4) 0.133(3) Uani 1 1 d . . . . .
H17A H 0.732130 0.572040 0.694879 0.200 Uiso 1 1 calc R U . . .
H17B H 0.853614 0.646799 0.654686 0.200 Uiso 1 1 calc R U . . .
H17C H 0.741849 0.568364 0.610822 0.200 Uiso 1 1 calc R U . . .
C18 C 0.6460(7) 0.7930(6) 0.7126(3) 0.138(3) Uani 1 1 d . . . . .
H18A H 0.572349 0.853833 0.707142 0.207 Uiso 1 1 calc R U . . .
H18B H 0.743391 0.827603 0.718505 0.207 Uiso 1 1 calc R U . . .
H18C H 0.622289 0.746592 0.754166 0.207 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
P1 O1 1.461(3) . ?
P1 O3 1.572(3) . ?
P1 O2 1.573(3) . ?
P1 C11 1.804(4) . ?
O2 C13 1.469(5) . ?
O3 C16 1.445(5) . ?
C1 C2 1.373(5) . ?
C1 C6 1.397(5) . ?
C1 C7 1.499(5) . ?
C2 C3 1.387(5) . ?
C2 C10 1.516(5) . ?
C3 C4 1.399(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(5) . ?
C4 C11 1.507(5) . ?
C5 C6 1.380(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.521(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.485(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.510(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.532(5) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.458(6) . ?
C13 C14 1.481(6) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.480(6) . ?
C16 C17 1.490(6) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 O3 116.06(18) . . ?
O1 P1 O2 114.25(17) . . ?
O3 P1 O2 101.51(15) . . ?
O1 P1 C11 114.85(19) . . ?
O3 P1 C11 102.31(18) . . ?
O2 P1 C11 106.25(17) . . ?
C13 O2 P1 121.2(2) . . ?
C16 O3 P1 122.8(3) . . ?
C2 C1 C6 118.8(4) . . ?
C2 C1 C7 122.6(4) . . ?
C6 C1 C7 118.6(4) . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 C10 120.9(4) . . ?
C3 C2 C10 119.4(4) . . ?
C2 C3 C4 122.4(4) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 116.5(4) . . ?
C5 C4 C11 122.8(4) . . ?
C3 C4 C11 120.7(4) . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C1 C7 C8 112.1(4) . . ?
C1 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 111.0(4) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 110.6(4) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C2 113.4(4) . . ?
C9 C10 H10A 108.9 . . ?
C2 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C2 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C4 C11 C12 112.8(3) . . ?
C4 C11 P1 112.0(3) . . ?
C12 C11 P1 112.0(3) . . ?
C4 C11 H11 106.5 . . ?
C12 C11 H11 106.5 . . ?
P1 C11 H11 106.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 O2 109.5(4) . . ?
C15 C13 C14 113.8(4) . . ?
O2 C13 C14 107.4(3) . . ?
C15 C13 H13 108.7 . . ?
O2 C13 H13 108.7 . . ?
C14 C13 H13 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C18 109.5(4) . . ?
O3 C16 C17 107.4(4) . . ?
C18 C16 C17 113.6(5) . . ?
O3 C16 H16 108.8 . . ?
C18 C16 H16 108.8 . . ?
C17 C16 H16 108.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
O1 P1 O2 C13 45.8(4) . . . . ?
O3 P1 O2 C13 171.5(3) . . . . ?
C11 P1 O2 C13 -81.9(3) . . . . ?
O1 P1 O3 C16 41.0(4) . . . . ?
O2 P1 O3 C16 -83.5(4) . . . . ?
C11 P1 O3 C16 166.8(3) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
C7 C1 C2 C3 -178.2(4) . . . . ?
C6 C1 C2 C10 179.3(4) . . . . ?
C7 C1 C2 C10 0.9(6) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C10 C2 C3 C4 -178.5(4) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C2 C3 C4 C11 179.4(4) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C11 C4 C5 C6 -179.5(4) . . . . ?
C4 C5 C6 C1 -0.5(7) . . . . ?
C2 C1 C6 C5 -0.2(6) . . . . ?
C7 C1 C6 C5 178.2(4) . . . . ?
C2 C1 C7 C8 15.6(6) . . . . ?
C6 C1 C7 C8 -162.8(4) . . . . ?
C1 C7 C8 C9 -47.3(6) . . . . ?
C7 C8 C9 C10 63.1(5) . . . . ?
C8 C9 C10 C2 -45.4(5) . . . . ?
C1 C2 C10 C9 14.0(6) . . . . ?
C3 C2 C10 C9 -166.9(4) . . . . ?
C5 C4 C11 C12 -55.5(6) . . . . ?
C3 C4 C11 C12 123.6(4) . . . . ?
C5 C4 C11 P1 71.9(5) . . . . ?
C3 C4 C11 P1 -108.9(4) . . . . ?
O1 P1 C11 C4 50.9(4) . . . . ?
O3 P1 C11 C4 -75.7(3) . . . . ?
O2 P1 C11 C4 178.2(3) . . . . ?
O1 P1 C11 C12 178.8(3) . . . . ?
O3 P1 C11 C12 52.2(3) . . . . ?
O2 P1 C11 C12 -53.9(3) . . . . ?
P1 O2 C13 C15 -102.8(4) . . . . ?
P1 O2 C13 C14 133.2(3) . . . . ?
P1 O3 C16 C18 100.8(4) . . . . ?
P1 O3 C16 C17 -135.5(4) . . . . ?

_refine_diff_density_max         0.141
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_gavr75
_database_code_depnum_ccdc_archive 'CCDC 2420815'
loop_
_audit_author_name
_audit_author_address
'Viktor Tafeenko'
;Moscow State University, Russia
Russia
;
_audit_update_record             
;
2025-01-31 deposited with the CCDC.	2025-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H55 B Cl9 F4 N O4 P Rh S'
_chemical_formula_sum            'C51 H55 B Cl9 F4 N O4 P Rh S'
_chemical_formula_weight         1317.76

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'
B B 0.0013 0.0007 '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'
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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   16.8778(8)
_cell_length_b                   16.9391(8)
_cell_length_c                   20.3030(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5804.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5844
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      22.85

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .21
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_T_max  0.739

_diffrn_measurement_device_type  stoe
_diffrn_detector                 Pilatus100K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      295
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      ?
_diffrn_reflns_number            80977
_diffrn_reflns_av_unetI/netI     0.3304
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.405
_diffrn_reflns_theta_max         28.633
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14049
_reflns_number_gt                4153
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.924
_reflns_Friedel_fraction_full    0.989

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)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_abs_structure_details 
;
 Flack x determined using 1272 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         14049
_refine_ls_number_parameters     657
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.2525
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   0.770
_refine_ls_restrained_S_all      0.781
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002

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
Rh1 Rh 0.60205(5) 0.36496(4) 0.24873(6) 0.0503(3) Uani 1 1 d . . . . .
P1 P 0.6381(2) 0.43607(16) 0.33864(17) 0.0442(9) Uani 1 1 d . . . . .
S1 S 0.5692(2) 0.26881(17) 0.32794(17) 0.0614(10) Uani 1 1 d . . . . .
O1 O 0.7178(5) 0.4159(4) 0.3770(3) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.8813(5) 0.5478(4) 0.3424(4) 0.062(2) Uani 1 1 d . . . . .
O3 O 0.8055(5) 0.6368(4) 0.3970(4) 0.065(2) Uani 1 1 d . . . . .
O4 O 0.6443(4) 0.5287(3) 0.3209(3) 0.0422(18) Uani 1 1 d . . . . .
N1 N 0.5768(5) 0.4199(5) 0.4008(4) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.4868(7) 0.3093(6) 0.3740(7) 0.064(4) Uani 1 1 d . . . . .
H1A H 0.4376 0.2993 0.3507 0.077 Uiso 1 1 calc R U . . .
H1B H 0.4837 0.2843 0.4169 0.077 Uiso 1 1 calc R U . . .
C2 C 0.4988(9) 0.3963(7) 0.3819(6) 0.060(4) Uani 1 1 d . . . . .
H2A H 0.4858 0.4219 0.3406 0.072 Uiso 1 1 calc R U . . .
H2B H 0.4618 0.4154 0.4148 0.072 Uiso 1 1 calc R U . . .
C3 C 0.5250(9) 0.1806(6) 0.2965(7) 0.100(5) Uani 1 1 d . . . . .
H3A H 0.5182 0.1433 0.3317 0.150 Uiso 1 1 calc R U . . .
H3B H 0.5587 0.1582 0.2633 0.150 Uiso 1 1 calc R U . . .
H3C H 0.4743 0.1928 0.2776 0.150 Uiso 1 1 calc R U . . .
C4 C 0.5949(7) 0.4057(6) 0.4701(5) 0.039(3) Uani 1 1 d . . . . .
C5 C 0.6282(7) 0.3369(7) 0.4906(6) 0.062(4) Uani 1 1 d . . . . .
H5 H 0.6432 0.2988 0.4602 0.074 Uiso 1 1 calc R U . . .
C6 C 0.6395(8) 0.3243(8) 0.5564(8) 0.077(4) Uani 1 1 d . . . . .
H6 H 0.6613 0.2766 0.5700 0.093 Uiso 1 1 calc R U . . .
C7 C 0.6199(12) 0.3794(11) 0.6028(8) 0.110(7) Uani 1 1 d . . . . .
H7 H 0.6255 0.3690 0.6475 0.132 Uiso 1 1 calc R U . . .
C8 C 0.5926(11) 0.4479(9) 0.5815(6) 0.099(5) Uani 1 1 d . . . . .
H8 H 0.5830 0.4879 0.6119 0.119 Uiso 1 1 calc R U . . .
C9 C 0.5780(8) 0.4618(7) 0.5160(6) 0.069(4) Uani 1 1 d . . . . .
H9 H 0.5564 0.5098 0.5029 0.083 Uiso 1 1 calc R U . . .
C10 C 0.5803(9) 0.4654(7) 0.1853(6) 0.065(4) Uani 1 1 d . . . . .
H10 H 0.5701 0.4959 0.2224 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6543(9) 0.4418(7) 0.1759(6) 0.059(4) Uani 1 1 d . . . . .
H11 H 0.6908 0.4544 0.2086 0.071 Uiso 1 1 calc R U . . .
C12 C 0.6847(11) 0.3965(11) 0.1175(7) 0.107(6) Uani 1 1 d . . . . .
H12A H 0.6640 0.4213 0.0780 0.129 Uiso 1 1 calc R U . . .
H12B H 0.7419 0.4021 0.1164 0.129 Uiso 1 1 calc R U . . .
C13 C 0.6660(12) 0.3121(10) 0.1145(8) 0.115(6) Uani 1 1 d . . . . .
H13A H 0.7149 0.2829 0.1201 0.138 Uiso 1 1 calc R U . . .
H13B H 0.6464 0.3006 0.0706 0.138 Uiso 1 1 calc R U . . .
C14 C 0.6079(13) 0.2816(8) 0.1624(7) 0.082(5) Uani 1 1 d . . . . .
H14 H 0.6245 0.2430 0.1920 0.099 Uiso 1 1 calc R U . . .
C15 C 0.5325(12) 0.3064(8) 0.1655(7) 0.080(5) Uani 1 1 d . . . . .
H15 H 0.4998 0.2835 0.1970 0.096 Uiso 1 1 calc R U . . .
C16 C 0.4970(10) 0.3690(10) 0.1215(9) 0.109(6) Uani 1 1 d . . . . .
H16A H 0.5178 0.3617 0.0774 0.130 Uiso 1 1 calc R U . . .
H16B H 0.4403 0.3606 0.1194 0.130 Uiso 1 1 calc R U . . .
C17 C 0.5105(10) 0.4466(9) 0.1401(9) 0.103(6) Uani 1 1 d . . . . .
H17A H 0.4628 0.4656 0.1616 0.124 Uiso 1 1 calc R U . . .
H17B H 0.5170 0.4774 0.1002 0.124 Uiso 1 1 calc R U . . .
C18 C 0.8814(8) 0.6251(7) 0.3728(6) 0.059(4) Uani 1 1 d . . . . .
C19 C 0.8022(6) 0.5217(5) 0.3369(5) 0.039(3) Uani 1 1 d . . . . .
H19 H 0.7826 0.5300 0.2920 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7558(7) 0.5710(6) 0.3848(6) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.7487 0.5412 0.4257 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9034(10) 0.6849(7) 0.3222(7) 0.099(5) Uani 1 1 d . . . . .
H21A H 0.8681 0.6807 0.2853 0.148 Uiso 1 1 calc R U . . .
H21B H 0.9568 0.6758 0.3079 0.148 Uiso 1 1 calc R U . . .
H21C H 0.8994 0.7369 0.3409 0.148 Uiso 1 1 calc R U . . .
C22 C 0.9426(9) 0.6213(8) 0.4294(7) 0.106(6) Uani 1 1 d . . . . .
H22A H 0.9515 0.6734 0.4464 0.160 Uiso 1 1 calc R U . . .
H22B H 0.9916 0.6002 0.4131 0.160 Uiso 1 1 calc R U . . .
H22C H 0.9228 0.5879 0.4639 0.160 Uiso 1 1 calc R U . . .
C23 C 0.8199(7) 0.3792(6) 0.2975(6) 0.044(3) Uani 1 1 d . . . . .
C25 C 0.8959(9) 0.3485(9) 0.1997(7) 0.081(4) Uani 1 1 d . . . . .
H25 H 0.9292 0.3651 0.1660 0.097 Uiso 1 1 calc R U . . .
C24 C 0.8712(6) 0.4012(6) 0.2487(8) 0.061(3) Uani 1 1 d . . . . .
H24 H 0.8903 0.4527 0.2480 0.073 Uiso 1 1 calc R U . . .
C26 C 0.8706(11) 0.2738(10) 0.2025(7) 0.097(6) Uani 1 1 d . . . . .
H26 H 0.8894 0.2372 0.1721 0.116 Uiso 1 1 calc R U . . .
C27 C 0.8170(8) 0.2504(6) 0.2498(10) 0.077(3) Uani 1 1 d . . . . .
H27 H 0.7974 0.1990 0.2500 0.093 Uiso 1 1 calc R U . . .
C28 C 0.7931(7) 0.3033(7) 0.2961(6) 0.058(3) Uani 1 1 d . . . . .
H28 H 0.7572 0.2871 0.3281 0.070 Uiso 1 1 calc R U . . .
C29 C 0.8532(9) 0.4131(6) 0.4154(7) 0.059(4) Uani 1 1 d . . . . .
C30 C 0.9316(9) 0.3954(7) 0.4032(7) 0.074(4) Uani 1 1 d . . . . .
H30 H 0.9514 0.3929 0.3605 0.088 Uiso 1 1 calc R U . . .
C31 C 0.9789(9) 0.3817(9) 0.4566(9) 0.087(5) Uani 1 1 d . . . . .
H31 H 1.0320 0.3698 0.4496 0.104 Uiso 1 1 calc R U . . .
C32 C 0.9530(12) 0.3844(8) 0.5169(11) 0.098(6) Uani 1 1 d . . . . .
H32 H 0.9875 0.3746 0.5517 0.117 Uiso 1 1 calc R U . . .
C33 C 0.8756(11) 0.4017(7) 0.5295(7) 0.080(5) Uani 1 1 d . . . . .
H33 H 0.8573 0.4034 0.5727 0.096 Uiso 1 1 calc R U . . .
C34 C 0.8246(8) 0.4165(6) 0.4782(6) 0.060(3) Uani 1 1 d . . . . .
H34 H 0.7718 0.4286 0.4861 0.073 Uiso 1 1 calc R U . . .
C35 C 0.6752(7) 0.5946(6) 0.3581(5) 0.044(3) Uani 1 1 d . . . . .
C36 C 0.6167(8) 0.6192(6) 0.4110(6) 0.050(3) Uani 1 1 d . . . . .
C37 C 0.5354(9) 0.6158(6) 0.3979(6) 0.057(4) Uani 1 1 d . . . . .
H37 H 0.5176 0.5977 0.3573 0.069 Uiso 1 1 calc R U . . .
C38 C 0.4829(10) 0.6389(8) 0.4441(9) 0.095(5) Uani 1 1 d . . . . .
H38 H 0.4291 0.6348 0.4350 0.114 Uiso 1 1 calc R U . . .
C39 C 0.5051(13) 0.6669(10) 0.5017(11) 0.102(7) Uani 1 1 d . . . . .
H39 H 0.4673 0.6828 0.5322 0.122 Uiso 1 1 calc R U . . .
C40 C 0.5827(15) 0.6725(8) 0.5163(8) 0.108(7) Uani 1 1 d . . . . .
H40 H 0.5984 0.6921 0.5571 0.129 Uiso 1 1 calc R U . . .
C41 C 0.6391(8) 0.6493(6) 0.4711(6) 0.065(4) Uani 1 1 d . . . . .
H41 H 0.6926 0.6540 0.4813 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6826(7) 0.6626(7) 0.3073(6) 0.049(3) Uani 1 1 d . . . . .
C43 C 0.6858(7) 0.7392(7) 0.3293(7) 0.064(4) Uani 1 1 d . . . . .
H43 H 0.6815 0.7509 0.3739 0.077 Uiso 1 1 calc R U . . .
C44 C 0.6957(10) 0.7993(8) 0.2823(10) 0.078(5) Uani 1 1 d . . . . .
H44 H 0.6975 0.8514 0.2968 0.093 Uiso 1 1 calc R U . . .
C45 C 0.7028(8) 0.7848(9) 0.2166(9) 0.067(4) Uani 1 1 d . . . . .
H45 H 0.7090 0.8259 0.1866 0.081 Uiso 1 1 calc R U . . .
C46 C 0.6912(6) 0.6496(6) 0.2413(7) 0.051(3) Uani 1 1 d . . . . .
H46 H 0.6906 0.5978 0.2263 0.061 Uiso 1 1 calc R U . . .
C47 C 0.7005(7) 0.7089(8) 0.1963(6) 0.051(4) Uani 1 1 d . . . . .
H47 H 0.7053 0.6970 0.1518 0.061 Uiso 1 1 calc R U . . .
C48 C 0.7997(6) 0.4315(6) 0.3550(5) 0.044(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4073(6) 0.3334(5) 0.5642(4) 0.243(3) Uani 1 1 d D . . . .
Cl2 Cl 0.2955(5) 0.3455(6) 0.4631(4) 0.250(4) Uani 1 1 d D . . . .
Cl3 Cl 0.2455(4) 0.3594(4) 0.5958(3) 0.190(3) Uani 1 1 d D . . . .
C60 C 0.3108(17) 0.3175(19) 0.5378(11) 0.272(19) Uani 1 1 d D . . . .
H60 H 0.3020 0.2603 0.5389 0.326 Uiso 1 1 calc R U . . .
C61 C 0.1287(9) 0.4710(9) 0.2413(11) 0.194(11) Uani 0.762(6) 1 d D . P A 1
H61 H 0.1836 0.4885 0.2471 0.232 Uiso 0.762(6) 1 calc R U P A 1
Cl4 Cl 0.1046(6) 0.3836(6) 0.2918(5) 0.197(2) Uani 0.762(6) 1 d D . P A 1
Cl5 Cl 0.1112(5) 0.4323(5) 0.1647(5) 0.197(2) Uani 0.762(6) 1 d D . P A 1
Cl6 Cl 0.0605(5) 0.5428(5) 0.2628(6) 0.197(2) Uani 0.762(6) 1 d D . P A 1
C611 C 0.1287(9) 0.4710(9) 0.2413(11) 0.194(11) Uani 0.238(6) 1 d D . P A 2
H611 H 0.1854 0.4773 0.2323 0.232 Uiso 0.238(6) 1 calc R U P A 2
Cl41 Cl 0.1011(18) 0.5085(17) 0.3249(12) 0.197(2) Uani 0.238(6) 1 d D . P A 2
Cl51 Cl 0.1011(19) 0.3787(13) 0.2382(17) 0.197(2) Uani 0.238(6) 1 d D . P A 2
Cl61 Cl 0.0706(17) 0.5458(15) 0.2028(14) 0.197(2) Uani 0.238(6) 1 d D . P A 2
F1 F 0.4158(6) 0.5261(6) 0.2805(5) 0.166(5) Uani 1 1 d D . . . .
F2 F 0.3084(9) 0.4743(6) 0.3287(9) 0.232(7) Uani 1 1 d D . . . .
F3 F 0.3190(10) 0.5988(7) 0.3151(12) 0.303(12) Uani 1 1 d D . . . .
F4 F 0.3024(10) 0.5316(19) 0.2315(9) 0.372(16) Uani 1 1 d D . . . .
B1 B 0.3393(14) 0.5274(15) 0.2926(14) 0.23(2) Uani 1 1 d D . . . .
C80 C 0.2217(13) 0.5728(11) 0.4718(14) 0.245(16) Uani 0.625(7) 1 d D . P B 3
H80 H 0.2491 0.5563 0.4316 0.294 Uiso 0.625(7) 1 calc R U P B 3
Cl7 Cl 0.1340(9) 0.5155(8) 0.4818(9) 0.244(3) Uani 0.625(7) 1 d D . P B 3
Cl8 Cl 0.1870(10) 0.6652(8) 0.4619(9) 0.244(3) Uani 0.625(7) 1 d D . P B 3
Cl9 Cl 0.2827(9) 0.5657(8) 0.5349(8) 0.244(3) Uani 0.625(7) 1 d D . P B 3
C801 C 0.2217(13) 0.5728(11) 0.4718(14) 0.245(16) Uani 0.375(7) 1 d . . P B 4
H801 H 0.2586 0.5352 0.4518 0.294 Uiso 0.375(7) 1 calc R U P B 4
Cl71 Cl 0.2748(14) 0.6622(12) 0.5199(12) 0.244(3) Uani 0.375(7) 1 d D . P B 4
Cl81 Cl 0.1641(16) 0.5340(14) 0.5286(14) 0.244(3) Uani 0.375(7) 1 d D . P B 4
Cl91 Cl 0.1742(16) 0.6301(16) 0.4171(13) 0.244(3) Uani 0.375(7) 1 d D . P B 4


_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
Rh1 C11 2.158(13) . ?
Rh1 C10 2.165(11) . ?
Rh1 C14 2.254(13) . ?
Rh1 P1 2.270(3) . ?
Rh1 C15 2.284(14) . ?
Rh1 S1 2.355(3) . ?
P1 O1 1.591(8) . ?
P1 O4 1.614(6) . ?
P1 N1 1.654(9) . ?
S1 C3 1.788(12) . ?
S1 C1 1.810(13) . ?
O1 C48 1.477(12) . ?
O2 C19 1.411(11) . ?
O2 C18 1.448(13) . ?
O3 C18 1.385(14) . ?
O3 C20 1.417(11) . ?
O4 C35 1.445(11) . ?
N1 C2 1.428(14) . ?
N1 C4 1.460(12) . ?
C1 C2 1.496(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.359(13) . ?
C4 C9 1.361(13) . ?
C5 C6 1.365(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.368(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.321(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(16) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.325(16) . ?
C10 C17 1.527(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.502(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.465(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.47(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.34(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.511(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C21 1.491(16) . ?
C18 C22 1.547(15) . ?
C19 C20 1.501(13) . ?
C19 C48 1.572(13) . ?
C19 H19 0.9800 . ?
C20 C35 1.518(14) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.367(16) . ?
C23 C28 1.363(14) . ?
C23 C48 1.505(14) . ?
C25 C26 1.336(17) . ?
C25 C24 1.400(17) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C26 C27 1.378(19) . ?
C26 H26 0.9300 . ?
C27 C28 1.361(17) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.363(16) . ?
C29 C30 1.379(16) . ?
C29 C48 1.555(15) . ?
C30 C31 1.367(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.30(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.362(19) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(17) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.518(14) . ?
C35 C42 1.552(14) . ?
C36 C41 1.376(15) . ?
C36 C37 1.398(15) . ?
C37 C38 1.349(17) . ?
C37 H37 0.9300 . ?
C38 C39 1.32(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.35(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.379(19) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.373(14) . ?
C42 C46 1.365(16) . ?
C43 C44 1.404(18) . ?
C43 H43 0.9300 . ?
C44 C45 1.362(15) . ?
C44 H44 0.9300 . ?
C45 C47 1.351(17) . ?
C45 H45 0.9300 . ?
C46 C47 1.367(15) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
Cl1 C60 1.74(3) . ?
Cl2 C60 1.61(2) . ?
Cl3 C60 1.76(3) . ?
C60 H60 0.9800 . ?
C61 Cl5 1.71(2) . ?
C61 Cl6 1.731(16) . ?
C61 Cl4 1.85(2) . ?
C61 H61 0.9800 . ?
C611 Cl51 1.63(2) . ?
C611 Cl61 1.78(2) . ?
C611 Cl41 1.87(2) . ?
C611 H611 0.9801 . ?
F1 B1 1.31(2) . ?
F2 B1 1.27(2) . ?
F3 B1 1.34(3) . ?
F4 B1 1.39(3) . ?
C80 Cl9 1.65(3) . ?
C80 Cl8 1.68(2) . ?
C80 Cl7 1.78(2) . ?
C80 H80 0.9800 . ?
C801 Cl81 1.64(3) . ?
C801 Cl91 1.68(3) . ?
C801 Cl71 2.01(3) . ?
C801 H801 0.9801 . ?

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
C11 Rh1 C10 35.7(4) . . ?
C11 Rh1 C14 80.0(5) . . ?
C10 Rh1 C14 92.1(5) . . ?
C11 Rh1 P1 97.0(3) . . ?
C10 Rh1 P1 96.1(4) . . ?
C14 Rh1 P1 161.2(6) . . ?
C11 Rh1 C15 88.0(5) . . ?
C10 Rh1 C15 79.3(5) . . ?
C14 Rh1 C15 34.4(5) . . ?
P1 Rh1 C15 164.4(5) . . ?
C11 Rh1 S1 168.8(4) . . ?
C10 Rh1 S1 155.5(4) . . ?
C14 Rh1 S1 96.2(4) . . ?
P1 Rh1 S1 83.16(12) . . ?
C15 Rh1 S1 94.8(4) . . ?
O1 P1 O4 105.2(4) . . ?
O1 P1 N1 96.9(4) . . ?
O4 P1 N1 111.9(4) . . ?
O1 P1 Rh1 120.4(3) . . ?
O4 P1 Rh1 110.7(3) . . ?
N1 P1 Rh1 111.0(3) . . ?
C3 S1 C1 100.4(6) . . ?
C3 S1 Rh1 115.6(5) . . ?
C1 S1 Rh1 105.8(4) . . ?
C48 O1 P1 127.3(6) . . ?
C19 O2 C18 108.5(9) . . ?
C18 O3 C20 111.8(9) . . ?
C35 O4 P1 131.1(6) . . ?
C2 N1 C4 113.9(9) . . ?
C2 N1 P1 114.7(8) . . ?
C4 N1 P1 129.1(8) . . ?
C2 C1 S1 109.0(9) . . ?
C2 C1 H1A 109.9 . . ?
S1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
S1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N1 C2 C1 115.4(11) . . ?
N1 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
S1 C3 H3A 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 118.4(10) . . ?
C5 C4 N1 121.6(10) . . ?
C9 C4 N1 120.0(10) . . ?
C4 C5 C6 119.5(12) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 122.2(13) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C6 117.3(14) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
C7 C8 C9 122.0(14) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 120.3(12) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C17 125.4(13) . . ?
C11 C10 Rh1 71.8(8) . . ?
C17 C10 Rh1 109.0(8) . . ?
C11 C10 H10 117.3 . . ?
C17 C10 H10 117.3 . . ?
Rh1 C10 H10 89.2 . . ?
C10 C11 C12 126.1(14) . . ?
C10 C11 Rh1 72.5(8) . . ?
C12 C11 Rh1 111.9(9) . . ?
C10 C11 H11 116.9 . . ?
C12 C11 H11 116.9 . . ?
Rh1 C11 H11 85.5 . . ?
C13 C12 C11 117.2(13) . . ?
C13 C12 H12A 108.0 . . ?
C11 C12 H12A 108.0 . . ?
C13 C12 H12B 108.0 . . ?
C11 C12 H12B 108.0 . . ?
H12A C12 H12B 107.2 . . ?
C12 C13 C14 117.2(13) . . ?
C12 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
C12 C13 H13B 108.0 . . ?
C14 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C15 C14 C13 123.4(16) . . ?
C15 C14 Rh1 74.0(9) . . ?
C13 C14 Rh1 108.8(9) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
Rh1 C14 H14 87.1 . . ?
C14 C15 C16 124.6(17) . . ?
C14 C15 Rh1 71.6(9) . . ?
C16 C15 Rh1 109.7(9) . . ?
C14 C15 H15 117.7 . . ?
C16 C15 H15 117.7 . . ?
Rh1 C15 H15 88.8 . . ?
C17 C16 C15 116.1(13) . . ?
C17 C16 H16A 108.3 . . ?
C15 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C15 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 C10 119.1(13) . . ?
C16 C17 H17A 107.5 . . ?
C10 C17 H17A 107.5 . . ?
C16 C17 H17B 107.5 . . ?
C10 C17 H17B 107.5 . . ?
H17A C17 H17B 107.0 . . ?
O3 C18 O2 106.3(10) . . ?
O3 C18 C21 112.1(11) . . ?
O2 C18 C21 108.7(10) . . ?
O3 C18 C22 111.1(12) . . ?
O2 C18 C22 106.3(10) . . ?
C21 C18 C22 111.9(12) . . ?
O2 C19 C20 105.6(8) . . ?
O2 C19 C48 108.1(8) . . ?
C20 C19 C48 112.1(8) . . ?
O2 C19 H19 110.3 . . ?
C20 C19 H19 110.3 . . ?
C48 C19 H19 110.3 . . ?
O3 C20 C19 104.0(8) . . ?
O3 C20 C35 112.7(8) . . ?
C19 C20 C35 112.5(9) . . ?
O3 C20 H20 109.1 . . ?
C19 C20 H20 109.1 . . ?
C35 C20 H20 109.1 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 116.9(11) . . ?
C24 C23 C48 123.1(10) . . ?
C28 C23 C48 119.7(11) . . ?
C26 C25 C24 118.6(13) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C23 C24 C25 122.0(10) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C25 C26 C27 120.8(14) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.1(11) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C23 122.5(12) . . ?
C27 C28 H28 118.7 . . ?
C23 C28 H28 118.7 . . ?
C34 C29 C30 121.1(13) . . ?
C34 C29 C48 121.6(13) . . ?
C30 C29 C48 117.3(13) . . ?
C31 C30 C29 117.0(14) . . ?
C31 C30 H30 121.5 . . ?
C29 C30 H30 121.5 . . ?
C32 C31 C30 123.0(16) . . ?
C32 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C31 C32 C33 120.5(16) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 119.8(15) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 118.7(13) . . ?
C29 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
O4 C35 C36 110.4(9) . . ?
O4 C35 C20 107.8(8) . . ?
C36 C35 C20 113.8(9) . . ?
O4 C35 C42 104.8(8) . . ?
C36 C35 C42 108.6(9) . . ?
C20 C35 C42 111.1(9) . . ?
C41 C36 C37 117.0(11) . . ?
C41 C36 C35 123.4(12) . . ?
C37 C36 C35 119.5(11) . . ?
C38 C37 C36 120.0(14) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 122.4(18) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 120(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 120.3(19) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 120.4(15) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C46 117.9(10) . . ?
C43 C42 C35 119.2(11) . . ?
C46 C42 C35 122.7(10) . . ?
C42 C43 C44 118.0(13) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C45 C44 C43 123.0(15) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C47 C45 C44 117.9(14) . . ?
C47 C45 H45 121.1 . . ?
C44 C45 H45 121.1 . . ?
C47 C46 C42 123.3(10) . . ?
C47 C46 H46 118.4 . . ?
C42 C46 H46 118.4 . . ?
C45 C47 C46 120.0(12) . . ?
C45 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
O1 C48 C23 109.9(8) . . ?
O1 C48 C29 105.6(9) . . ?
C23 C48 C29 111.3(9) . . ?
O1 C48 C19 105.6(8) . . ?
C23 C48 C19 112.6(9) . . ?
C29 C48 C19 111.3(8) . . ?
Cl2 C60 Cl1 113.3(14) . . ?
Cl2 C60 Cl3 114(2) . . ?
Cl1 C60 Cl3 108.6(14) . . ?
Cl2 C60 H60 106.8 . . ?
Cl1 C60 H60 106.8 . . ?
Cl3 C60 H60 106.8 . . ?
Cl5 C61 Cl6 112.5(11) . . ?
Cl5 C61 Cl4 99.1(9) . . ?
Cl6 C61 Cl4 106.1(11) . . ?
Cl5 C61 H61 112.7 . . ?
Cl6 C61 H61 112.7 . . ?
Cl4 C61 H61 112.7 . . ?
Cl51 C611 Cl61 120.4(18) . . ?
Cl51 C611 Cl41 106.8(17) . . ?
Cl61 C611 Cl41 91.1(15) . . ?
Cl51 C611 H611 112.1 . . ?
Cl61 C611 H611 112.1 . . ?
Cl41 C611 H611 112.1 . . ?
F2 B1 F1 119.9(16) . . ?
F2 B1 F3 110(2) . . ?
F1 B1 F3 109(2) . . ?
F2 B1 F4 112(3) . . ?
F1 B1 F4 106(2) . . ?
F3 B1 F4 98.2(15) . . ?
Cl9 C80 Cl8 112.3(18) . . ?
Cl9 C80 Cl7 113.0(14) . . ?
Cl8 C80 Cl7 103.4(13) . . ?
Cl9 C80 H80 109.3 . . ?
Cl8 C80 H80 109.3 . . ?
Cl7 C80 H80 109.3 . . ?
Cl81 C801 Cl91 114.4(19) . . ?
Cl81 C801 Cl71 103(2) . . ?
Cl91 C801 Cl71 95.6(14) . . ?
Cl81 C801 H801 114.0 . . ?
Cl91 C801 H801 114.0 . . ?
Cl71 C801 H801 114.0 . . ?

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
O4 P1 O1 C48 -53.0(8) . . . . ?
N1 P1 O1 C48 -168.0(7) . . . . ?
Rh1 P1 O1 C48 72.7(8) . . . . ?
O1 P1 O4 C35 -38.7(9) . . . . ?
N1 P1 O4 C35 65.4(10) . . . . ?
Rh1 P1 O4 C35 -170.2(8) . . . . ?
O1 P1 N1 C2 -152.5(7) . . . . ?
O4 P1 N1 C2 98.0(8) . . . . ?
Rh1 P1 N1 C2 -26.2(8) . . . . ?
O1 P1 N1 C4 9.3(9) . . . . ?
O4 P1 N1 C4 -100.1(9) . . . . ?
Rh1 P1 N1 C4 135.6(8) . . . . ?
C3 S1 C1 C2 -157.5(10) . . . . ?
Rh1 S1 C1 C2 -36.9(10) . . . . ?
C4 N1 C2 C1 -75.7(13) . . . . ?
P1 N1 C2 C1 89.0(12) . . . . ?
S1 C1 C2 N1 -45.1(14) . . . . ?
C2 N1 C4 C5 90.8(13) . . . . ?
P1 N1 C4 C5 -71.2(13) . . . . ?
C2 N1 C4 C9 -88.7(12) . . . . ?
P1 N1 C4 C9 109.3(11) . . . . ?
C9 C4 C5 C6 3.7(17) . . . . ?
N1 C4 C5 C6 -175.9(11) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C5 C6 C7 C8 -3(3) . . . . ?
C6 C7 C8 C9 5(3) . . . . ?
C5 C4 C9 C8 -2(2) . . . . ?
N1 C4 C9 C8 178.0(13) . . . . ?
C7 C8 C9 C4 -3(3) . . . . ?
C17 C10 C11 C12 4(2) . . . . ?
Rh1 C10 C11 C12 104.7(14) . . . . ?
C17 C10 C11 Rh1 -100.7(12) . . . . ?
C10 C11 C12 C13 -76(2) . . . . ?
Rh1 C11 C12 C13 8(2) . . . . ?
C11 C12 C13 C14 10(3) . . . . ?
C12 C13 C14 C15 61(2) . . . . ?
C12 C13 C14 Rh1 -22(2) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
Rh1 C14 C15 C16 101.6(13) . . . . ?
C13 C14 C15 Rh1 -102.3(13) . . . . ?
C14 C15 C16 C17 -83(2) . . . . ?
Rh1 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 C10 22(3) . . . . ?
C11 C10 C17 C16 50(2) . . . . ?
Rh1 C10 C17 C16 -30(2) . . . . ?
C20 O3 C18 O2 0.7(12) . . . . ?
C20 O3 C18 C21 119.4(11) . . . . ?
C20 O3 C18 C22 -114.5(11) . . . . ?
C19 O2 C18 O3 11.8(12) . . . . ?
C19 O2 C18 C21 -109.1(12) . . . . ?
C19 O2 C18 C22 130.3(11) . . . . ?
C18 O2 C19 C20 -18.9(10) . . . . ?
C18 O2 C19 C48 -139.0(9) . . . . ?
C18 O3 C20 C19 -12.0(12) . . . . ?
C18 O3 C20 C35 -134.1(10) . . . . ?
O2 C19 C20 O3 18.6(10) . . . . ?
C48 C19 C20 O3 136.2(9) . . . . ?
O2 C19 C20 C35 140.9(8) . . . . ?
C48 C19 C20 C35 -101.6(10) . . . . ?
C28 C23 C24 C25 -0.4(18) . . . . ?
C48 C23 C24 C25 172.7(11) . . . . ?
C26 C25 C24 C23 -3(2) . . . . ?
C24 C25 C26 C27 4(2) . . . . ?
C25 C26 C27 C28 -3(2) . . . . ?
C26 C27 C28 C23 0(2) . . . . ?
C24 C23 C28 C27 1.4(18) . . . . ?
C48 C23 C28 C27 -171.9(11) . . . . ?
C34 C29 C30 C31 -0.1(18) . . . . ?
C48 C29 C30 C31 178.0(11) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C30 C31 C32 C33 0(3) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C30 C29 C34 C33 -0.2(17) . . . . ?
C48 C29 C34 C33 -178.2(10) . . . . ?
C32 C33 C34 C29 0.4(18) . . . . ?
P1 O4 C35 C36 -76.7(11) . . . . ?
P1 O4 C35 C20 48.2(12) . . . . ?
P1 O4 C35 C42 166.6(7) . . . . ?
O3 C20 C35 O4 154.8(8) . . . . ?
C19 C20 C35 O4 37.5(11) . . . . ?
O3 C20 C35 C36 -82.5(11) . . . . ?
C19 C20 C35 C36 160.3(8) . . . . ?
O3 C20 C35 C42 40.5(12) . . . . ?
C19 C20 C35 C42 -76.7(11) . . . . ?
O4 C35 C36 C41 147.2(10) . . . . ?
C20 C35 C36 C41 25.8(14) . . . . ?
C42 C35 C36 C41 -98.5(12) . . . . ?
O4 C35 C36 C37 -36.5(12) . . . . ?
C20 C35 C36 C37 -157.9(9) . . . . ?
C42 C35 C36 C37 77.8(11) . . . . ?
C41 C36 C37 C38 -2.3(16) . . . . ?
C35 C36 C37 C38 -178.8(10) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C37 C38 C39 C40 -1(3) . . . . ?
C38 C39 C40 C41 0(3) . . . . ?
C37 C36 C41 C40 1.9(16) . . . . ?
C35 C36 C41 C40 178.2(11) . . . . ?
C39 C40 C41 C36 -1(2) . . . . ?
O4 C35 C42 C43 159.3(10) . . . . ?
C36 C35 C42 C43 41.4(14) . . . . ?
C20 C35 C42 C43 -84.5(13) . . . . ?
O4 C35 C42 C46 -24.9(14) . . . . ?
C36 C35 C42 C46 -142.8(11) . . . . ?
C20 C35 C42 C46 91.3(13) . . . . ?
C46 C42 C43 C44 1.5(18) . . . . ?
C35 C42 C43 C44 177.5(12) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C44 C45 C47 0(3) . . . . ?
C43 C42 C46 C47 -1.8(18) . . . . ?
C35 C42 C46 C47 -177.7(10) . . . . ?
C44 C45 C47 C46 0(2) . . . . ?
C42 C46 C47 C45 1.0(18) . . . . ?
P1 O1 C48 C23 -68.9(10) . . . . ?
P1 O1 C48 C29 170.9(7) . . . . ?
P1 O1 C48 C19 52.8(10) . . . . ?
C24 C23 C48 O1 148.9(10) . . . . ?
C28 C23 C48 O1 -38.2(13) . . . . ?
C24 C23 C48 C29 -94.4(12) . . . . ?
C28 C23 C48 C29 78.5(13) . . . . ?
C24 C23 C48 C19 31.4(14) . . . . ?
C28 C23 C48 C19 -155.7(10) . . . . ?
C34 C29 C48 O1 -24.5(13) . . . . ?
C30 C29 C48 O1 157.4(9) . . . . ?
C34 C29 C48 C23 -143.8(11) . . . . ?
C30 C29 C48 C23 38.1(13) . . . . ?
C34 C29 C48 C19 89.7(13) . . . . ?
C30 C29 C48 C19 -88.4(12) . . . . ?
O2 C19 C48 O1 155.8(8) . . . . ?
C20 C19 C48 O1 39.8(11) . . . . ?
O2 C19 C48 C23 -84.2(11) . . . . ?
C20 C19 C48 C23 159.8(9) . . . . ?
O2 C19 C48 C29 41.6(12) . . . . ?
C20 C19 C48 C29 -74.4(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2A F1 0.97 2.45 3.322(16) 149.6 .
C3 H3B F1 0.96 2.45 3.209(16) 136.1 3_645
C5 H5 S1 0.93 3.00 3.638(13) 126.8 .
C21 H21C Cl51 0.96 2.89 3.51(3) 122.9 3_655
C61 H61 F4 0.98 2.16 3.11(2) 164.6 .
C611 H611 F4 0.98 2.18 3.11(2) 158.8 .

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.071

