# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_8_FJL209
_database_code_depnum_ccdc_archive 'CCDC 1986054'
loop_
_audit_author_name
_audit_author_address
'Fernando J. Lahoz'
;Instituto de Sintesis Quimica y Catalisis Homogenea, ISQCH, Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2022-02-09 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         'C21 H21 N3 Rh, F6 P, C H2 Cl2'
_chemical_formula_sum            'C22 H23 Cl2 F6 N3 P Rh'
_chemical_formula_weight         648.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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           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                   12.804(7)
_cell_length_b                   13.813(8)
_cell_length_c                   13.807(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.465(8)
_cell_angle_gamma                90
_cell_volume                     2431(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.544
_cell_measurement_theta_max      29.40

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.165
_exptl_absorpt_coefficient_mu    1.052
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7257
_exptl_absorpt_correction_T_max  0.8410
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            26422
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.598
_diffrn_reflns_theta_max         29.653
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6344
_reflns_number_gt                5570
_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       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'MERCURY, CCDC'
_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)+(0.0390P)²+2.0695P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6344
_refine_ls_number_parameters     398
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Rh1 Rh 0.24738(2) 0.16146(2) 0.13216(2) 0.02058(6) Uani 1 1 d . . . . .
N1 N 0.38292(14) 0.17536(13) 0.04831(14) 0.0238(4) Uani 1 1 d . . . . .
N2 N 0.06126(14) 0.13305(13) -0.02753(13) 0.0217(3) Uani 1 1 d . . . . .
N3 N 0.18237(13) 0.02694(12) -0.02826(12) 0.0201(3) Uani 1 1 d . . . . .
C8 C 0.43603(19) 0.25593(18) 0.07327(19) 0.0313(5) Uani 1 1 d . . . . .
C9 C 0.5179(2) 0.2932(2) 0.0243(2) 0.0374(6) Uani 1 1 d . . . . .
C10 C 0.54647(18) 0.2462(2) -0.05471(19) 0.0345(5) Uani 1 1 d . . . . .
H10 H 0.6005 0.2714 -0.0900 0.041 Uiso 1 1 calc R U . . .
C11 C 0.49509(17) 0.15913(17) -0.08430(17) 0.0270(5) Uani 1 1 d . . . . .
C12 C 0.52443(18) 0.1081(2) -0.16654(18) 0.0322(5) Uani 1 1 d . . . . .
C13 C 0.47695(19) 0.0236(2) -0.19353(19) 0.0333(5) Uani 1 1 d . . . . .
C14 C 0.39975(18) -0.01502(18) -0.13877(18) 0.0290(5) Uani 1 1 d . . . . .
C15 C 0.36756(16) 0.03181(15) -0.05825(16) 0.0230(4) Uani 1 1 d . . . . .
C16 C 0.41357(16) 0.12324(16) -0.03021(16) 0.0229(4) Uani 1 1 d . . . . .
C17 C 0.28520(17) -0.01693(16) -0.00463(16) 0.0228(4) Uani 1 1 d . . . . .
C21 C 0.10777(17) 0.00208(16) -0.10342(16) 0.0244(4) Uani 1 1 d . . . . .
C20 C 0.03165(17) 0.06864(17) -0.10231(16) 0.0254(4) Uani 1 1 d . . . . .
C19 C 0.00020(19) 0.21794(18) -0.00548(19) 0.0309(5) Uani 1 1 d . . . . .
H19C H 0.0417 0.2586 0.0420 0.046 Uiso 1 1 calc R U . . .
H19B H -0.0642 0.1973 0.0216 0.046 Uiso 1 1 calc R U . . .
H19A H -0.0179 0.2550 -0.0652 0.046 Uiso 1 1 calc R U . . .
C18 C 0.15501(15) 0.10792(15) 0.01806(14) 0.0192(4) Uani 1 1 d . . . . .
C5 C 0.1833(2) 0.08194(17) 0.24056(17) 0.0290(5) Uani 1 1 d . . . . .
C4 C 0.1265(2) 0.16804(18) 0.22531(18) 0.0298(5) Uani 1 1 d . . . . .
C3 C 0.1771(2) 0.23983(18) 0.30051(18) 0.0338(5) Uani 1 1 d . . . . .
C2 C 0.2834(2) 0.25653(18) 0.26066(18) 0.0318(5) Uani 1 1 d . . . . .
C1 C 0.3397(2) 0.17228(18) 0.27495(18) 0.0311(5) Uani 1 1 d . . . . .
C7 C 0.2091(3) 0.17112(19) 0.38635(19) 0.0379(6) Uani 1 1 d . . . . .
C6 C 0.2684(2) 0.10134(18) 0.32362(17) 0.0324(5) Uani 1 1 d . . . . .
H8 H 0.413(2) 0.288(2) 0.126(2) 0.028(7) Uiso 1 1 d . . . . .
H9 H 0.545(3) 0.346(2) 0.048(2) 0.045(9) Uiso 1 1 d . . . . .
H12 H 0.575(2) 0.132(2) -0.199(2) 0.034(7) Uiso 1 1 d . . . . .
H13 H 0.494(2) -0.009(2) -0.249(2) 0.038(8) Uiso 1 1 d . . . . .
H14 H 0.3676(19) -0.0714(19) -0.1559(18) 0.022(6) Uiso 1 1 d . . . . .
H17B H 0.3004(19) -0.0134(17) 0.0630(18) 0.019(6) Uiso 1 1 d . . . . .
H17A H 0.2806(19) -0.0810(19) -0.0205(18) 0.020(6) Uiso 1 1 d . . . . .
H21 H 0.1152(19) -0.0485(19) -0.1424(18) 0.020(6) Uiso 1 1 d . . . . .
H20 H -0.025(2) 0.0767(18) -0.1402(19) 0.023(6) Uiso 1 1 d . . . . .
H5 H 0.160(2) 0.024(2) 0.223(2) 0.034(7) Uiso 1 1 d . . . . .
H4 H 0.059(2) 0.1754(19) 0.199(2) 0.032(7) Uiso 1 1 d . . . . .
H3 H 0.136(2) 0.295(2) 0.309(2) 0.045(9) Uiso 1 1 d . . . . .
H2 H 0.308(2) 0.315(2) 0.242(2) 0.038(8) Uiso 1 1 d . . . . .
H1 H 0.410(3) 0.161(2) 0.264(2) 0.042(9) Uiso 1 1 d . . . . .
H7B H 0.150(2) 0.143(2) 0.412(2) 0.033(8) Uiso 1 1 d . . . . .
H7A H 0.255(2) 0.201(2) 0.437(2) 0.044(8) Uiso 1 1 d . . . . .
H6 H 0.298(2) 0.050(2) 0.355(2) 0.036(8) Uiso 1 1 d . . . . .
P2 P 0.79008(4) 0.28253(4) 0.21518(4) 0.02504(12) Uani 1 1 d . . . . .
F2 F 0.79989(12) 0.33230(11) 0.32043(11) 0.0387(4) Uani 1 1 d . . . . .
F3 F 0.88824(13) 0.34325(12) 0.18671(13) 0.0474(4) Uani 1 1 d . . . . .
F5 F 0.69153(12) 0.22173(11) 0.24462(13) 0.0439(4) Uani 1 1 d . . . . .
F6 F 0.71354(13) 0.36702(12) 0.17530(12) 0.0438(4) Uani 1 1 d . . . . .
F1 F 0.77918(13) 0.23248(12) 0.11015(12) 0.0445(4) Uani 1 1 d . . . . .
F4 F 0.86658(15) 0.19767(13) 0.25580(15) 0.0551(5) Uani 1 1 d . . . . .
C50 C 0.1773(4) 0.9485(3) 0.5618(3) 0.0494(8) Uani 0.919(7) 1 d . . P A 1
H50A H 0.1748 0.8830 0.5907 0.059 Uiso 0.919(7) 1 calc R U P A 1
H50B H 0.1558 0.9428 0.4913 0.059 Uiso 0.919(7) 1 calc R U P A 1
Cl1 Cl 0.3064(2) 0.99293(9) 0.57913(11) 0.0561(4) Uani 0.919(7) 1 d . . P A 1
Cl2 Cl 0.0885(2) 1.02484(13) 0.61534(10) 0.0696(6) Uani 0.919(7) 1 d . . P A 1
Cl1B Cl 0.3420(12) 0.9968(10) 0.5699(10) 0.041(3) Uiso 0.081(7) 1 d D . P A 2
Cl2B Cl 0.1373(17) 1.0401(9) 0.6290(10) 0.055(4) Uiso 0.081(7) 1 d D . P A 2
C50B C 0.2153(14) 0.9576(15) 0.576(2) 0.036(11) Uiso 0.081(7) 1 d D . P A 2
H50C H 0.2169 0.8967 0.6143 0.043 Uiso 0.081(7) 1 calc R U P A 2
H50D H 0.1835 0.9430 0.5098 0.043 Uiso 0.081(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C18 2.018(2) . ?
Rh1 C5 2.087(2) . ?
Rh1 C4 2.106(3) . ?
Rh1 N1 2.184(2) . ?
Rh1 C1 2.205(3) . ?
Rh1 C2 2.220(2) . ?
N1 C8 1.332(3) . ?
N1 C16 1.389(3) . ?
N2 C18 1.347(3) . ?
N2 C20 1.388(3) . ?
N2 C19 1.457(3) . ?
N3 C18 1.351(3) . ?
N3 C21 1.385(3) . ?
N3 C17 1.458(3) . ?
C8 C9 1.399(4) . ?
C8 H8 0.92(3) . ?
C9 C10 1.350(4) . ?
C9 H9 0.87(3) . ?
C10 C11 1.412(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(3) . ?
C11 C16 1.429(3) . ?
C12 C13 1.351(4) . ?
C12 H12 0.89(3) . ?
C13 C14 1.406(4) . ?
C13 H13 0.93(3) . ?
C14 C15 1.382(3) . ?
C14 H14 0.90(3) . ?
C15 C16 1.431(3) . ?
C15 C17 1.504(3) . ?
C17 H17B 0.94(2) . ?
C17 H17A 0.91(3) . ?
C21 C20 1.341(3) . ?
C21 H21 0.89(3) . ?
C20 H20 0.86(3) . ?
C19 H19C 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19A 0.9800 . ?
C5 C4 1.399(4) . ?
C5 C6 1.529(3) . ?
C5 H5 0.89(3) . ?
C4 C3 1.534(4) . ?
C4 H4 0.92(3) . ?
C3 C2 1.532(4) . ?
C3 C7 1.543(4) . ?
C3 H3 0.94(3) . ?
C2 C1 1.373(4) . ?
C2 H2 0.91(3) . ?
C1 C6 1.537(4) . ?
C1 H1 0.93(3) . ?
C7 C6 1.543(4) . ?
C7 H7B 0.94(3) . ?
C7 H7A 0.96(3) . ?
C6 H6 0.90(3) . ?
P2 F6 1.5883(17) . ?
P2 F3 1.5911(17) . ?
P2 F4 1.5947(18) . ?
P2 F5 1.6000(16) . ?
P2 F1 1.6005(17) . ?
P2 F2 1.6017(17) . ?
C50 Cl1 1.759(5) . ?
C50 Cl2 1.763(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
Cl1B C50B 1.7200(14) . ?
Cl2B C50B 1.7201(12) . ?
C50B H50C 0.9900 . ?
C50B H50D 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
C18 Rh1 C5 97.22(9) . . ?
C18 Rh1 C4 94.73(10) . . ?
C5 Rh1 C4 38.98(10) . . ?
C18 Rh1 N1 93.13(8) . . ?
C5 Rh1 N1 144.40(9) . . ?
C4 Rh1 N1 170.70(8) . . ?
C18 Rh1 C1 161.29(9) . . ?
C5 Rh1 C1 66.94(10) . . ?
C4 Rh1 C1 79.26(11) . . ?
N1 Rh1 C1 94.74(10) . . ?
C18 Rh1 C2 154.45(9) . . ?
C5 Rh1 C2 78.69(10) . . ?
C4 Rh1 C2 66.12(10) . . ?
N1 Rh1 C2 104.88(9) . . ?
C1 Rh1 C2 36.16(9) . . ?
C8 N1 C16 117.4(2) . . ?
C8 N1 Rh1 110.36(16) . . ?
C16 N1 Rh1 131.75(14) . . ?
C18 N2 C20 110.53(18) . . ?
C18 N2 C19 125.57(19) . . ?
C20 N2 C19 123.86(19) . . ?
C18 N3 C21 111.62(18) . . ?
C18 N3 C17 120.50(17) . . ?
C21 N3 C17 127.47(18) . . ?
N1 C8 C9 124.8(2) . . ?
N1 C8 H8 114.5(17) . . ?
C9 C8 H8 120.7(17) . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 126(2) . . ?
C8 C9 H9 115(2) . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 C16 119.2(2) . . ?
C12 C11 C16 120.6(2) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 121.1(19) . . ?
C11 C12 H12 118.6(19) . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 121.1(19) . . ?
C14 C13 H13 118.8(19) . . ?
C15 C14 C13 122.2(2) . . ?
C15 C14 H14 116.8(16) . . ?
C13 C14 H14 120.9(16) . . ?
C14 C15 C16 118.9(2) . . ?
C14 C15 C17 117.6(2) . . ?
C16 C15 C17 123.48(19) . . ?
N1 C16 C11 120.2(2) . . ?
N1 C16 C15 121.94(19) . . ?
C11 C16 C15 117.8(2) . . ?
N3 C17 C15 111.37(18) . . ?
N3 C17 H17B 107.4(15) . . ?
C15 C17 H17B 112.2(15) . . ?
N3 C17 H17A 108.2(16) . . ?
C15 C17 H17A 110.4(16) . . ?
H17B C17 H17A 107(2) . . ?
C20 C21 N3 105.8(2) . . ?
C20 C21 H21 131.5(16) . . ?
N3 C21 H21 122.7(16) . . ?
C21 C20 N2 107.49(19) . . ?
C21 C20 H20 130.9(17) . . ?
N2 C20 H20 121.6(17) . . ?
N2 C19 H19C 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19C C19 H19B 109.5 . . ?
N2 C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
N2 C18 N3 104.59(18) . . ?
N2 C18 Rh1 134.46(16) . . ?
N3 C18 Rh1 120.92(15) . . ?
C4 C5 C6 106.7(2) . . ?
C4 C5 Rh1 71.27(14) . . ?
C6 C5 Rh1 98.32(16) . . ?
C4 C5 H5 125.0(19) . . ?
C6 C5 H5 124.4(19) . . ?
Rh1 C5 H5 115.3(19) . . ?
C5 C4 C3 105.5(2) . . ?
C5 C4 Rh1 69.75(14) . . ?
C3 C4 Rh1 98.82(16) . . ?
C5 C4 H4 127.9(17) . . ?
C3 C4 H4 121.4(18) . . ?
Rh1 C4 H4 119.2(18) . . ?
C2 C3 C4 100.76(19) . . ?
C2 C3 C7 100.9(2) . . ?
C4 C3 C7 100.7(2) . . ?
C2 C3 H3 117(2) . . ?
C4 C3 H3 114(2) . . ?
C7 C3 H3 121(2) . . ?
C1 C2 C3 107.0(2) . . ?
C1 C2 Rh1 71.33(14) . . ?
C3 C2 Rh1 94.26(15) . . ?
C1 C2 H2 126.8(19) . . ?
C3 C2 H2 125.1(19) . . ?
Rh1 C2 H2 110.7(19) . . ?
C2 C1 C6 106.1(2) . . ?
C2 C1 Rh1 72.51(14) . . ?
C6 C1 Rh1 93.30(15) . . ?
C2 C1 H1 127.7(19) . . ?
C6 C1 H1 125.9(19) . . ?
Rh1 C1 H1 106(2) . . ?
C6 C7 C3 93.5(2) . . ?
C6 C7 H7B 114.0(18) . . ?
C3 C7 H7B 111.8(18) . . ?
C6 C7 H7A 112.1(19) . . ?
C3 C7 H7A 113.3(19) . . ?
H7B C7 H7A 111(3) . . ?
C5 C6 C1 101.22(19) . . ?
C5 C6 C7 100.2(2) . . ?
C1 C6 C7 101.0(2) . . ?
C5 C6 H6 117.5(19) . . ?
C1 C6 H6 118.0(19) . . ?
C7 C6 H6 115.8(19) . . ?
F6 P2 F3 90.16(11) . . ?
F6 P2 F4 179.66(11) . . ?
F3 P2 F4 90.07(11) . . ?
F6 P2 F5 89.90(10) . . ?
F3 P2 F5 179.58(10) . . ?
F4 P2 F5 89.87(11) . . ?
F6 P2 F1 90.32(10) . . ?
F3 P2 F1 90.38(9) . . ?
F4 P2 F1 89.93(11) . . ?
F5 P2 F1 90.04(9) . . ?
F6 P2 F2 89.52(9) . . ?
F3 P2 F2 90.14(9) . . ?
F4 P2 F2 90.23(10) . . ?
F5 P2 F2 89.45(9) . . ?
F1 P2 F2 179.46(9) . . ?
Cl1 C50 Cl2 111.7(2) . . ?
Cl1 C50 H50A 109.3 . . ?
Cl2 C50 H50A 109.3 . . ?
Cl1 C50 H50B 109.3 . . ?
Cl2 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
Cl1B C50B Cl2B 113.7(10) . . ?
Cl1B C50B H50C 108.8 . . ?
Cl2B C50B H50C 108.8 . . ?
Cl1B C50B H50D 108.8 . . ?
Cl2B C50B H50D 108.8 . . ?
H50C C50B H50D 107.7 . . ?

_refine_diff_density_max         0.732
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.084

