# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_ta_a
_database_code_depnum_ccdc_archive 'CCDC 2132833'
loop_
_audit_author_name
_audit_author_address
'Si Liu'
;Fudan University
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-11-21 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         'C18 H11 F Te'
_chemical_formula_sum            'C18 H11 F Te'
_chemical_formula_weight         373.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   14.5848(4)
_cell_length_b                   23.5345(7)
_cell_length_c                   8.1922(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2811.94(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      68.18

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   0.4335
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    16.678
_shelx_estimated_absorpt_T_min   0.120
_shelx_estimated_absorpt_T_max   0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28543
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.565
_diffrn_reflns_theta_max         68.217
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2571
_reflns_number_gt                2288
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0432P)²+3.1308P] 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         2571
_refine_ls_number_parameters     181
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_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
Te1 Te 0.43884(2) 0.48811(2) 0.22720(3) 0.03197(11) Uani 1 1 d . . . . .
C1 C 0.3570(2) 0.43427(15) 0.3632(5) 0.0388(8) Uani 1 1 d . . . . .
H1 H 0.351574 0.396100 0.326729 0.047 Uiso 1 1 calc R U . . .
F1 F 0.66530(16) 0.69839(10) -0.1324(3) 0.0578(6) Uani 1 1 d . . . . .
C3 C 0.3106(2) 0.50361(13) 0.5767(5) 0.0330(7) Uani 1 1 d . . . . .
H3 H 0.276383 0.507029 0.674881 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3111(2) 0.44871(14) 0.4981(5) 0.0395(8) Uani 1 1 d . . . . .
H2 H 0.274997 0.419826 0.547474 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3545(2) 0.55057(13) 0.5228(4) 0.0277(6) Uani 1 1 d . . . . .
C5 C 0.4118(2) 0.55673(13) 0.3769(4) 0.0272(6) Uani 1 1 d . . . . .
C6 C 0.44489(19) 0.61115(13) 0.3666(4) 0.0256(6) Uani 1 1 d . . . . .
C8 C 0.3530(2) 0.60669(13) 0.6004(4) 0.0273(6) Uani 1 1 d . . . . .
C7 C 0.4088(2) 0.64342(13) 0.5062(4) 0.0269(6) Uani 1 1 d . . . . .
C9 C 0.3064(2) 0.62724(15) 0.7362(4) 0.0323(7) Uani 1 1 d . . . . .
H9 H 0.269247 0.602577 0.799825 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3149(2) 0.68426(16) 0.7781(4) 0.0357(7) Uani 1 1 d . . . . .
H10 H 0.283516 0.698655 0.870918 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3691(2) 0.72027(15) 0.6842(4) 0.0355(7) Uani 1 1 d . U . . .
H11 H 0.371935 0.759270 0.713690 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4180(2) 0.70287(13) 0.5536(4) 0.0279(6) Uani 1 1 d . U . . .
H12 H 0.456652 0.728201 0.495196 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5032(2) 0.63483(14) 0.2372(4) 0.0276(7) Uani 1 1 d . . . . .
C14 C 0.5840(2) 0.66429(15) 0.2736(4) 0.0336(7) Uani 1 1 d . . . . .
H14 H 0.601562 0.669762 0.384190 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6391(2) 0.68571(15) 0.1481(5) 0.0401(8) Uani 1 1 d . . . . .
H15 H 0.694282 0.705423 0.172045 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6117(3) 0.67765(14) -0.0094(4) 0.0378(8) Uani 1 1 d . . . . .
C17 C 0.5314(2) 0.65055(14) -0.0521(4) 0.0353(7) Uani 1 1 d . . . . .
H17 H 0.513252 0.646951 -0.162995 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4781(2) 0.62866(14) 0.0739(4) 0.0309(7) Uani 1 1 d . . . . .
H18 H 0.423080 0.608988 0.048003 0.037 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
Te1 C5 2.066(3) . ?
Te1 C1 2.067(3) . ?
C1 C2 1.336(5) . ?
F1 C16 1.366(4) . ?
C3 C4 1.351(4) . ?
C3 C2 1.444(5) . ?
C4 C8 1.466(4) . ?
C4 C5 1.466(4) . ?
C5 C6 1.371(4) . ?
C6 C13 1.469(4) . ?
C6 C7 1.470(4) . ?
C8 C9 1.391(4) . ?
C8 C7 1.416(4) . ?
C7 C12 1.458(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.392(5) . ?
C11 C12 1.349(5) . ?
C13 C18 1.394(5) . ?
C13 C14 1.400(5) . ?
C14 C15 1.398(5) . ?
C15 C16 1.364(6) . ?
C16 C17 1.378(5) . ?
C17 C18 1.391(5) . ?

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
C5 Te1 C1 92.81(14) . . ?
C2 C1 Te1 125.4(3) . . ?
C4 C3 C2 125.7(3) . . ?
C1 C2 C3 126.8(3) . . ?
C3 C4 C8 126.0(3) . . ?
C3 C4 C5 128.1(3) . . ?
C8 C4 C5 105.8(3) . . ?
C6 C5 C4 110.1(3) . . ?
C6 C5 Te1 128.8(2) . . ?
C4 C5 Te1 121.0(2) . . ?
C5 C6 C13 127.0(3) . . ?
C5 C6 C7 108.0(3) . . ?
C13 C6 C7 124.9(3) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 C4 131.9(3) . . ?
C7 C8 C4 107.8(3) . . ?
C8 C7 C12 119.6(3) . . ?
C8 C7 C6 108.3(3) . . ?
C12 C7 C6 132.1(3) . . ?
C10 C9 C8 119.3(3) . . ?
C9 C10 C11 120.1(3) . . ?
C12 C11 C10 123.6(3) . . ?
C11 C12 C7 117.0(3) . . ?
C18 C13 C14 118.5(3) . . ?
C18 C13 C6 120.1(3) . . ?
C14 C13 C6 121.4(3) . . ?
C15 C14 C13 120.3(3) . . ?
C16 C15 C14 118.5(3) . . ?
F1 C16 C15 118.7(3) . . ?
F1 C16 C17 117.7(3) . . ?
C15 C16 C17 123.6(3) . . ?
C16 C17 C18 117.3(3) . . ?
C17 C18 C13 121.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C1 C2 C3 -1.2(6) . . . . ?
C4 C3 C2 C1 2.5(6) . . . . ?
C2 C3 C4 C8 178.9(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -179.2(3) . . . . ?
C8 C4 C5 C6 1.4(3) . . . . ?
C3 C4 C5 Te1 -2.5(4) . . . . ?
C8 C4 C5 Te1 178.18(19) . . . . ?
C4 C5 C6 C13 -178.7(3) . . . . ?
Te1 C5 C6 C13 4.9(5) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
Te1 C5 C6 C7 -177.3(2) . . . . ?
C3 C4 C8 C9 -3.3(6) . . . . ?
C5 C4 C8 C9 176.0(3) . . . . ?
C3 C4 C8 C7 179.2(3) . . . . ?
C5 C4 C8 C7 -1.4(3) . . . . ?
C9 C8 C7 C12 0.7(4) . . . . ?
C4 C8 C7 C12 178.5(3) . . . . ?
C9 C8 C7 C6 -176.9(3) . . . . ?
C4 C8 C7 C6 0.9(3) . . . . ?
C5 C6 C7 C8 0.0(3) . . . . ?
C13 C6 C7 C8 177.8(3) . . . . ?
C5 C6 C7 C12 -177.2(3) . . . . ?
C13 C6 C7 C12 0.6(5) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C4 C8 C9 C10 -176.9(3) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -2.1(5) . . . . ?
C10 C11 C12 C7 3.0(5) . . . . ?
C8 C7 C12 C11 -2.3(4) . . . . ?
C6 C7 C12 C11 174.6(3) . . . . ?
C5 C6 C13 C18 51.3(5) . . . . ?
C7 C6 C13 C18 -126.2(3) . . . . ?
C5 C6 C13 C14 -129.3(4) . . . . ?
C7 C6 C13 C14 53.2(5) . . . . ?
C18 C13 C14 C15 -1.5(5) . . . . ?
C6 C13 C14 C15 179.1(3) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C15 C16 F1 -179.9(3) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
F1 C16 C17 C18 178.9(3) . . . . ?
C15 C16 C17 C18 -2.5(5) . . . . ?
C16 C17 C18 C13 1.4(5) . . . . ?
C14 C13 C18 C17 0.5(5) . . . . ?
C6 C13 C18 C17 179.9(3) . . . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2132835'
loop_
_audit_author_name
_audit_author_address
'Si Liu'
;Fudan University
China
;
_audit_update_record             
;
2022-01-13 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H52 Cl2'
_chemical_formula_sum            'C48 H52 Cl2'
_chemical_formula_weight         699.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   4.98570(10)
_cell_length_b                   24.9845(6)
_cell_length_c                   15.7241(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.193(2)
_cell_angle_gamma                90
_cell_volume                     1957.24(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6788
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.83
_cell_measurement_theta_min      3.32
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  0.7163
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1486 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 1.0000.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16698
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        65.240
_diffrn_reflns_theta_max         65.240
_diffrn_reflns_theta_min         3.323
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                5516
_reflns_number_total             6511
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.499(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6511
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+0.0781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.501(18)
 0.499(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H19-H26
 2.2 with sigma of 0.02
 H12-H14
 2.8 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32)
4.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.3033(2) 0.73109(4) 0.93027(6) 0.0438(3) Uani 1 1 d . . . . .
C1 C -0.2483(8) 0.68948(15) 0.8444(2) 0.0296(9) Uani 1 1 d . . . . .
Cl2 Cl 1.3284(2) 0.29382(4) 0.48689(7) 0.0417(3) Uani 1 1 d . . . . .
C2 C -0.0747(8) 0.64857(16) 0.8422(2) 0.0300(9) Uani 1 1 d . . . . .
C4 C -0.3156(8) 0.65636(14) 0.7092(2) 0.0250(8) Uani 1 1 d . . . . .
C3 C -0.0988(8) 0.62579(14) 0.7549(3) 0.0259(8) Uani 1 1 d . . . . .
C5 C -0.4036(8) 0.69583(15) 0.7647(2) 0.0267(8) Uani 1 1 d . . . . .
C6 C -0.6077(8) 0.73198(17) 0.7429(3) 0.0333(9) Uani 1 1 d . . . . .
H6 H -0.660050 0.758638 0.781984 0.040 Uiso 1 1 calc R U . . .
C7 C -0.7305(8) 0.72825(17) 0.6643(3) 0.0343(9) Uani 1 1 d . . . . .
H7 H -0.867969 0.753008 0.648296 0.041 Uiso 1 1 calc R U . . .
C9 C -0.7969(9) 0.68365(17) 0.5262(3) 0.0370(10) Uani 1 1 d . . . . .
H9 H -0.935218 0.708670 0.512275 0.044 Uiso 1 1 calc R U . . .
C8 C -0.6566(8) 0.68793(15) 0.6055(3) 0.0284(8) Uani 1 1 d . . . . .
C10 C -0.7402(9) 0.64478(18) 0.4691(3) 0.0403(10) Uani 1 1 d . . . . .
H10 H -0.834631 0.643159 0.415516 0.048 Uiso 1 1 calc R U . . .
C11 C -0.5400(9) 0.60707(19) 0.4905(3) 0.0424(11) Uani 1 1 d . . . . .
H11 H -0.502619 0.579151 0.451707 0.051 Uiso 1 1 calc R U . . .
C13 C -0.4479(8) 0.65069(15) 0.6270(2) 0.0271(8) Uani 1 1 d . . . . .
C12 C -0.3995(8) 0.60999(18) 0.5659(3) 0.0369(10) Uani 1 1 d . . . . .
H12 H -0.264248 0.584072 0.578404 0.044 Uiso 1 1 calc DR U . . .
C14 C 0.0565(7) 0.58692(15) 0.7216(2) 0.0270(8) Uani 1 1 d . . . . .
H14 H 0.017466 0.579786 0.663092 0.032 Uiso 1 1 calc DR U . . .
C15 C 0.2678(8) 0.55483(15) 0.7585(3) 0.0304(9) Uani 1 1 d . . . . .
H15 H 0.321986 0.560067 0.816477 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3923(8) 0.51706(15) 0.7123(3) 0.0299(9) Uani 1 1 d . . . . .
H16 H 0.332393 0.512691 0.654651 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6059(8) 0.48328(15) 0.7430(3) 0.0317(9) Uani 1 1 d . . . . .
H17 H 0.661180 0.485941 0.801311 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7332(8) 0.44803(15) 0.6944(3) 0.0308(9) Uani 1 1 d . . . . .
H18 H 0.680436 0.445480 0.635888 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9456(8) 0.41395(16) 0.7267(3) 0.0327(9) Uani 1 1 d . . . . .
H19 H 0.986424 0.417047 0.786008 0.039 Uiso 1 1 calc DR U . . .
C20 C 1.0972(8) 0.37780(15) 0.6848(3) 0.0296(9) Uani 1 1 d . . . . .
C21 C 1.0769(8) 0.36359(16) 0.5932(3) 0.0308(9) Uani 1 1 d . . . . .
C22 C 1.2611(8) 0.32494(15) 0.5818(3) 0.0308(9) Uani 1 1 d . . . . .
C23 C 1.4093(8) 0.31125(15) 0.6603(3) 0.0308(9) Uani 1 1 d . . . . .
C24 C 1.3149(8) 0.34383(15) 0.7244(3) 0.0282(8) Uani 1 1 d . . . . .
C25 C 1.4354(8) 0.34004(16) 0.8081(3) 0.0323(9) Uani 1 1 d . . . . .
C26 C 1.3794(10) 0.3726(2) 0.8792(3) 0.0477(12) Uani 1 1 d . . . . .
H26 H 1.248113 0.399962 0.872611 0.057 Uiso 1 1 calc DR U . . .
C27 C 1.5070(11) 0.3660(2) 0.9567(3) 0.0564(14) Uani 1 1 d . . . . .
H27 H 1.462370 0.388602 1.002628 0.068 Uiso 1 1 calc R U . . .
C28 C 1.7033(10) 0.3263(2) 0.9696(3) 0.0487(12) Uani 1 1 d . . . . .
H28 H 1.788903 0.321456 1.024070 0.058 Uiso 1 1 calc R U . . .
C29 C 1.7694(9) 0.2949(2) 0.9028(3) 0.0454(11) Uani 1 1 d . . . . .
H29 H 1.904566 0.268433 0.911331 0.054 Uiso 1 1 calc R U . . .
C30 C 1.6433(8) 0.30039(17) 0.8214(3) 0.0366(10) Uani 1 1 d . . . . .
C31 C 1.7246(10) 0.26781(17) 0.7535(3) 0.0437(11) Uani 1 1 d . . . . .
H31 H 1.860355 0.241669 0.763795 0.052 Uiso 1 1 calc R U . . .
C32 C 1.6125(9) 0.27312(16) 0.6735(3) 0.0397(10) Uani 1 1 d . . . . .
H32 H 1.670527 0.251554 0.628011 0.048 Uiso 1 1 calc R U . . .
C33 C 0.0932(8) 0.62772(16) 0.9162(2) 0.0313(9) Uani 1 1 d . . . . .
H33A H 0.099286 0.654757 0.962232 0.038 Uiso 1 1 calc R U . . .
H33B H 0.278940 0.621787 0.898164 0.038 Uiso 1 1 calc R U . . .
C34 C -0.0190(8) 0.57540(16) 0.9500(3) 0.0343(9) Uani 1 1 d . . . . .
H34A H -0.197649 0.582502 0.972989 0.041 Uiso 1 1 calc R U . . .
H34B H -0.044271 0.550020 0.902036 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1572(9) 0.54905(17) 1.0191(3) 0.0370(10) Uani 1 1 d . . . . .
H35A H 0.177515 0.573768 1.068123 0.044 Uiso 1 1 calc R U . . .
H35B H 0.337744 0.542788 0.996935 0.044 Uiso 1 1 calc R U . . .
C36 C 0.0441(9) 0.49600(18) 1.0496(3) 0.0386(10) Uani 1 1 d . . . . .
H36A H -0.142163 0.501787 1.067245 0.046 Uiso 1 1 calc R U . . .
H36B H 0.037403 0.470402 1.001484 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2071(9) 0.47129(16) 1.1236(3) 0.0354(9) Uani 1 1 d . . . . .
H37A H 0.216076 0.497070 1.171457 0.043 Uiso 1 1 calc R U . . .
H37B H 0.392613 0.464945 1.105706 0.043 Uiso 1 1 calc R U . . .
C38 C 0.0907(9) 0.41868(17) 1.1547(3) 0.0367(10) Uani 1 1 d . . . . .
H38A H -0.093742 0.425264 1.173408 0.044 Uiso 1 1 calc R U . . .
H38B H 0.078245 0.393247 1.106407 0.044 Uiso 1 1 calc R U . . .
C39 C 0.2526(10) 0.39302(19) 1.2271(3) 0.0461(12) Uani 1 1 d . . . . .
H39A H 0.270559 0.418771 1.274853 0.055 Uiso 1 1 calc R U . . .
H39B H 0.435045 0.385009 1.207887 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1266(12) 0.34166(19) 1.2589(4) 0.0558(13) Uani 1 1 d . . . . .
H40A H 0.242075 0.326241 1.304429 0.084 Uiso 1 1 calc R U . . .
H40B H 0.106988 0.316053 1.211882 0.084 Uiso 1 1 calc R U . . .
H40C H -0.050270 0.349617 1.280907 0.084 Uiso 1 1 calc R U . . .
C41 C 0.8985(8) 0.38631(16) 0.5234(3) 0.0337(9) Uani 1 1 d . . . . .
H41A H 0.716858 0.391690 0.545207 0.040 Uiso 1 1 calc R U . . .
H41B H 0.883313 0.360022 0.476348 0.040 Uiso 1 1 calc R U . . .
C42 C 0.9984(9) 0.43942(17) 0.4883(3) 0.0378(10) Uani 1 1 d . . . . .
H42A H 1.181569 0.434338 0.467397 0.045 Uiso 1 1 calc R U . . .
H42B H 1.009456 0.466066 0.534851 0.045 Uiso 1 1 calc R U . . .
C43 C 0.8165(9) 0.46133(17) 0.4156(3) 0.0372(10) Uani 1 1 d . . . . .
H43A H 0.798402 0.433817 0.370429 0.045 Uiso 1 1 calc R U . . .
H43B H 0.635674 0.467852 0.437376 0.045 Uiso 1 1 calc R U . . .
C44 C 0.9180(9) 0.51281(17) 0.3767(3) 0.0365(10) Uani 1 1 d . . . . .
H44A H 1.102496 0.506900 0.357504 0.044 Uiso 1 1 calc R U . . .
H44B H 0.926694 0.540959 0.421045 0.044 Uiso 1 1 calc R U . . .
C45 C 0.7417(9) 0.53259(17) 0.3013(3) 0.0353(9) Uani 1 1 d . . . . .
H45A H 0.748589 0.506033 0.254707 0.042 Uiso 1 1 calc R U . . .
H45B H 0.553573 0.534699 0.318981 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8240(9) 0.58694(17) 0.2674(3) 0.0377(10) Uani 1 1 d . . . . .
H46A H 0.810468 0.613798 0.313358 0.045 Uiso 1 1 calc R U . . .
H46B H 1.014132 0.585243 0.251672 0.045 Uiso 1 1 calc R U . . .
C47 C 0.6543(10) 0.60539(19) 0.1906(3) 0.0433(11) Uani 1 1 d . . . . .
H47A H 0.464463 0.607252 0.206646 0.052 Uiso 1 1 calc R U . . .
H47B H 0.666370 0.578221 0.145042 0.052 Uiso 1 1 calc R U . . .
C48 C 0.7346(11) 0.6595(2) 0.1550(3) 0.0537(13) Uani 1 1 d . . . . .
H48A H 0.619152 0.668081 0.105051 0.081 Uiso 1 1 calc R U . . .
H48B H 0.922171 0.658175 0.138608 0.081 Uiso 1 1 calc R U . . .
H48C H 0.714344 0.687136 0.198574 0.081 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
Cl1 C1 1.734(4) . ?
C1 C2 1.341(6) . ?
C1 C5 1.456(6) . ?
Cl2 C22 1.727(4) . ?
C2 C3 1.487(6) . ?
C2 C33 1.499(6) . ?
C4 C3 1.486(5) . ?
C4 C5 1.399(5) . ?
C4 C13 1.434(5) . ?
C3 C14 1.359(5) . ?
C5 C6 1.394(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.361(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.425(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.410(6) . ?
C9 C10 1.360(6) . ?
C8 C13 1.427(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.355(6) . ?
C13 C12 1.426(5) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.429(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.356(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.428(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.341(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.436(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.364(6) . ?
C20 C21 1.483(6) . ?
C20 C24 1.495(5) . ?
C21 C22 1.349(6) . ?
C21 C41 1.498(6) . ?
C22 C23 1.455(6) . ?
C23 C24 1.391(5) . ?
C23 C32 1.400(6) . ?
C24 C25 1.429(6) . ?
C25 C26 1.419(6) . ?
C25 C30 1.443(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.402(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.361(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.411(6) . ?
C30 C31 1.415(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.362(6) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.526(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.520(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.525(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.524(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.525(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.513(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.521(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.528(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.533(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.519(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.531(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.521(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.520(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.523(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Cl1 126.7(3) . . ?
C2 C1 C5 112.6(3) . . ?
C5 C1 Cl1 120.7(3) . . ?
C1 C2 C3 106.6(3) . . ?
C1 C2 C33 126.0(4) . . ?
C3 C2 C33 127.3(4) . . ?
C5 C4 C3 107.4(3) . . ?
C5 C4 C13 119.2(3) . . ?
C13 C4 C3 133.3(3) . . ?
C4 C3 C2 106.4(3) . . ?
C14 C3 C2 127.0(4) . . ?
C14 C3 C4 126.5(4) . . ?
C4 C5 C1 106.9(3) . . ?
C6 C5 C1 129.9(4) . . ?
C6 C5 C4 123.1(4) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.6(4) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C10 C9 C8 122.0(4) . . ?
C7 C8 C13 120.7(4) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 C13 119.5(4) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(4) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C8 C13 C4 117.1(3) . . ?
C12 C13 C4 126.4(4) . . ?
C12 C13 C8 116.5(4) . . ?
C11 C12 C13 122.2(4) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C3 C14 H14 114.1 . . ?
C3 C14 C15 131.8(4) . . ?
C15 C14 H14 114.1 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 117.2 . . ?
C15 C16 C17 125.6(4) . . ?
C17 C16 H16 117.2 . . ?
C16 C17 H17 118.0 . . ?
C18 C17 C16 124.0(4) . . ?
C18 C17 H17 118.0 . . ?
C17 C18 H18 118.4 . . ?
C17 C18 C19 123.2(4) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 H19 115.2 . . ?
C20 C19 C18 129.6(4) . . ?
C20 C19 H19 115.2 . . ?
C19 C20 C21 127.5(4) . . ?
C19 C20 C24 125.6(4) . . ?
C21 C20 C24 106.9(3) . . ?
C20 C21 C41 129.6(4) . . ?
C22 C21 C20 106.2(3) . . ?
C22 C21 C41 124.2(4) . . ?
C21 C22 Cl2 126.4(3) . . ?
C21 C22 C23 112.4(4) . . ?
C23 C22 Cl2 121.2(3) . . ?
C24 C23 C22 107.6(3) . . ?
C24 C23 C32 123.6(4) . . ?
C32 C23 C22 128.8(4) . . ?
C23 C24 C20 106.9(3) . . ?
C23 C24 C25 119.1(4) . . ?
C25 C24 C20 134.0(4) . . ?
C24 C25 C30 117.0(4) . . ?
C26 C25 C24 126.8(4) . . ?
C26 C25 C30 116.1(4) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.4(4) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.9(5) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.1(4) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 119.4(4) . . ?
C29 C30 C31 119.9(4) . . ?
C31 C30 C25 120.6(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(4) . . ?
C32 C31 H31 119.3 . . ?
C23 C32 H32 120.9 . . ?
C31 C32 C23 118.2(4) . . ?
C31 C32 H32 120.9 . . ?
C2 C33 H33A 109.3 . . ?
C2 C33 H33B 109.3 . . ?
C2 C33 C34 111.5(3) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.3(3) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C34 C35 C36 113.0(3) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C35 113.5(3) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C36 C37 C38 113.3(3) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C37 114.1(4) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
C38 C39 C40 112.9(4) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 C41 H41A 108.8 . . ?
C21 C41 H41B 108.8 . . ?
C21 C41 C42 113.7(3) . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C41 C42 C43 112.8(3) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 C42 113.9(3) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C43 C44 C45 113.2(3) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C44 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 C44 113.9(3) . . ?
C46 C45 H45A 108.8 . . ?
C46 C45 H45B 108.8 . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 C45 113.6(4) . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C46 C47 H47A 108.6 . . ?
C46 C47 H47B 108.6 . . ?
C46 C47 C48 114.5(4) . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
Cl1 C1 C2 C3 -179.4(3) . . . . ?
Cl1 C1 C2 C33 5.1(6) . . . . ?
Cl1 C1 C5 C4 -179.2(3) . . . . ?
Cl1 C1 C5 C6 -0.7(6) . . . . ?
C1 C2 C3 C4 -3.0(4) . . . . ?
C1 C2 C3 C14 173.5(4) . . . . ?
C1 C2 C33 C34 104.1(5) . . . . ?
C1 C5 C6 C7 -177.3(4) . . . . ?
Cl2 C22 C23 C24 178.4(3) . . . . ?
Cl2 C22 C23 C32 -1.2(6) . . . . ?
C2 C1 C5 C4 -0.9(5) . . . . ?
C2 C1 C5 C6 177.6(4) . . . . ?
C2 C3 C14 C15 4.5(7) . . . . ?
C2 C33 C34 C35 174.0(4) . . . . ?
C4 C3 C14 C15 -179.7(4) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C4 C13 C12 C11 178.2(4) . . . . ?
C3 C2 C33 C34 -70.6(5) . . . . ?
C3 C4 C5 C1 -1.0(4) . . . . ?
C3 C4 C5 C6 -179.7(4) . . . . ?
C3 C4 C13 C8 178.5(4) . . . . ?
C3 C4 C13 C12 1.4(7) . . . . ?
C3 C14 C15 C16 178.6(4) . . . . ?
C5 C1 C2 C3 2.5(4) . . . . ?
C5 C1 C2 C33 -173.1(4) . . . . ?
C5 C4 C3 C2 2.4(4) . . . . ?
C5 C4 C3 C14 -174.0(4) . . . . ?
C5 C4 C13 C8 2.8(5) . . . . ?
C5 C4 C13 C12 -174.3(4) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C6 C7 C8 C9 176.9(4) . . . . ?
C6 C7 C8 C13 -1.0(6) . . . . ?
C7 C8 C13 C4 -0.9(5) . . . . ?
C7 C8 C13 C12 176.5(4) . . . . ?
C9 C8 C13 C4 -178.8(4) . . . . ?
C9 C8 C13 C12 -1.5(5) . . . . ?
C9 C10 C11 C12 -1.8(7) . . . . ?
C8 C9 C10 C11 1.4(7) . . . . ?
C8 C13 C12 C11 1.1(6) . . . . ?
C10 C9 C8 C7 -177.8(4) . . . . ?
C10 C9 C8 C13 0.2(6) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C13 C4 C3 C2 -173.6(4) . . . . ?
C13 C4 C3 C14 9.9(7) . . . . ?
C13 C4 C5 C1 175.7(3) . . . . ?
C13 C4 C5 C6 -3.0(6) . . . . ?
C14 C15 C16 C17 179.6(4) . . . . ?
C15 C16 C17 C18 -176.7(4) . . . . ?
C16 C17 C18 C19 -179.2(4) . . . . ?
C17 C18 C19 C20 -177.7(4) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C18 C19 C20 C24 -179.8(4) . . . . ?
C19 C20 C21 C22 -178.0(4) . . . . ?
C19 C20 C21 C41 3.2(7) . . . . ?
C19 C20 C24 C23 177.5(4) . . . . ?
C19 C20 C24 C25 -3.9(7) . . . . ?
C20 C21 C22 Cl2 -179.2(3) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C20 C21 C41 C42 79.9(5) . . . . ?
C20 C24 C25 C26 -3.5(7) . . . . ?
C20 C24 C25 C30 179.0(4) . . . . ?
C21 C20 C24 C23 -1.4(4) . . . . ?
C21 C20 C24 C25 177.2(4) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C21 C22 C23 C32 179.5(4) . . . . ?
C21 C41 C42 C43 178.7(4) . . . . ?
C22 C21 C41 C42 -98.7(5) . . . . ?
C22 C23 C24 C20 1.4(4) . . . . ?
C22 C23 C24 C25 -177.5(3) . . . . ?
C22 C23 C32 C31 179.3(4) . . . . ?
C23 C24 C25 C26 175.0(4) . . . . ?
C23 C24 C25 C30 -2.5(5) . . . . ?
C24 C20 C21 C22 0.8(4) . . . . ?
C24 C20 C21 C41 -178.0(4) . . . . ?
C24 C23 C32 C31 -0.3(6) . . . . ?
C24 C25 C26 C27 -179.6(5) . . . . ?
C24 C25 C30 C29 180.0(4) . . . . ?
C24 C25 C30 C31 1.1(6) . . . . ?
C25 C26 C27 C28 0.3(8) . . . . ?
C25 C30 C31 C32 0.7(7) . . . . ?
C26 C25 C30 C29 2.2(6) . . . . ?
C26 C25 C30 C31 -176.6(4) . . . . ?
C26 C27 C28 C29 1.3(8) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
C28 C29 C30 C25 -0.7(7) . . . . ?
C28 C29 C30 C31 178.1(5) . . . . ?
C29 C30 C31 C32 -178.1(4) . . . . ?
C30 C25 C26 C27 -2.1(7) . . . . ?
C30 C31 C32 C23 -1.2(7) . . . . ?
C32 C23 C24 C20 -179.0(4) . . . . ?
C32 C23 C24 C25 2.2(6) . . . . ?
C33 C2 C3 C4 172.5(4) . . . . ?
C33 C2 C3 C14 -11.0(6) . . . . ?
C33 C34 C35 C36 -178.2(4) . . . . ?
C34 C35 C36 C37 -175.5(4) . . . . ?
C35 C36 C37 C38 179.1(4) . . . . ?
C36 C37 C38 C39 178.9(4) . . . . ?
C37 C38 C39 C40 177.9(4) . . . . ?
C41 C21 C22 Cl2 -0.4(6) . . . . ?
C41 C21 C22 C23 178.9(4) . . . . ?
C41 C42 C43 C44 -177.3(4) . . . . ?
C42 C43 C44 C45 177.0(4) . . . . ?
C43 C44 C45 C46 174.0(4) . . . . ?
C44 C45 C46 C47 177.9(4) . . . . ?
C45 C46 C47 C48 -179.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.501(18)
2 0.499(18)

####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 2132837'
loop_
_audit_author_name
_audit_author_address
'Si Liu'
;Fudan University
China
;
_audit_update_record             
;
2022-01-13 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H52 Br2'
_chemical_formula_sum            'C48 H52 Br2'
_chemical_formula_weight         788.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8510(17)
_cell_length_b                   5.0925(10)
_cell_length_c                   24.933(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.051(7)
_cell_angle_gamma                90
_cell_volume                     1981.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1340 before and 0.0843 after correction.
The Ratio of minimum to maximum transmission is 0.9304.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23586
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.414
_diffrn_reflns_theta_min         3.079
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3219
_reflns_number_total             3618
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3618
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+2.3417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2-H14
 2 with sigma of 0.02
3. Others
 Fixed Sof: H21C(0.5) H21D(0.5) H21A(0.5) H21B(0.5) C22(0.5) H22A(0.5)
 H22B(0.5) C23(0.5) H23A(0.5) H23B(0.5) C25(0.5) H25A(0.5) H25B(0.5) C24(0.5)
 H24A(0.5) H24B(0.5) H24C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C27(0.5)
 H27A(0.5) H27B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21C,
 H21D), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B),
 C27(H27A,H27B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.32415(3) 0.81388(11) 0.72414(2) 0.0859(2) Uani 1 1 d . . . . .
C1 C 0.62258(18) 0.9314(7) 0.65462(14) 0.0572(8) Uani 1 1 d . . . . .
C2 C 0.6779(2) 0.8818(7) 0.61681(19) 0.0760(11) Uani 1 1 d . . . . .
H2 H 0.662385 0.750505 0.589836 0.091 Uiso 1 1 calc DR U . . .
C3 C 0.7528(2) 1.0163(8) 0.6178(2) 0.0859(13) Uani 1 1 d . . . . .
H3 H 0.788388 0.974929 0.591979 0.103 Uiso 1 1 calc R U . . .
C4 C 0.7777(2) 1.2125(8) 0.6560(2) 0.0813(12) Uani 1 1 d . . . . .
H4 H 0.830051 1.303966 0.656502 0.098 Uiso 1 1 calc R U . . .
C5 C 0.7267(2) 1.2719(9) 0.69224(17) 0.0781(11) Uani 1 1 d . . . . .
H5 H 0.743800 1.407435 0.718031 0.094 Uiso 1 1 calc R U . . .
C7 C 0.5957(3) 1.2121(9) 0.73087(15) 0.0790(11) Uani 1 1 d . . . . .
H7 H 0.614729 1.345558 0.756796 0.095 Uiso 1 1 calc R U . . .
C6 C 0.6483(2) 1.1384(8) 0.69319(13) 0.0647(9) Uani 1 1 d . . . . .
C8 C 0.5184(2) 1.0964(9) 0.73089(13) 0.0764(11) Uani 1 1 d . . . . .
H8 H 0.482942 1.150514 0.755889 0.092 Uiso 1 1 calc R U . . .
C9 C 0.4922(2) 0.8958(7) 0.69332(12) 0.0594(8) Uani 1 1 d . . . . .
C10 C 0.4117(2) 0.7479(8) 0.68324(13) 0.0616(9) Uani 1 1 d . . . . .
C11 C 0.40927(18) 0.5744(7) 0.64271(13) 0.0565(8) Uani 1 1 d . . . . .
C12 C 0.49273(17) 0.5962(6) 0.62340(13) 0.0515(7) Uani 1 1 d . . . . .
C13 C 0.54178(18) 0.8074(6) 0.65611(13) 0.0532(7) Uani 1 1 d . . . . .
C14 C 0.52132(17) 0.4442(5) 0.58547(13) 0.0507(7) Uani 1 1 d . . . . .
H14 H 0.577550 0.484303 0.579634 0.061 Uiso 1 1 calc DR U . . .
C15 C 0.48051(19) 0.2343(5) 0.55305(14) 0.0525(7) Uani 1 1 d . . . . .
H15 H 0.424586 0.182333 0.557515 0.063 Uiso 1 1 calc R U . . .
C16 C 0.51853(18) 0.1070(5) 0.51629(14) 0.0536(7) Uani 1 1 d . . . . .
H16 H 0.573928 0.164100 0.511805 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3338(2) 0.4043(7) 0.62005(15) 0.0636(9) Uani 1 1 d . . . . .
H17A H 0.293995 0.397486 0.646536 0.076 Uiso 1 1 calc R U . . .
H17B H 0.354076 0.223353 0.615267 0.076 Uiso 1 1 calc R U . . .
C18 C 0.28530(18) 0.5048(6) 0.56535(15) 0.0592(8) Uani 1 1 d . . . . .
H18A H 0.262742 0.682469 0.570601 0.071 Uiso 1 1 calc R U . . .
H18B H 0.325885 0.520151 0.539496 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2113(2) 0.3278(7) 0.54051(19) 0.0711(10) Uani 1 1 d . . . . .
H19A H 0.234335 0.152184 0.534023 0.085 Uiso 1 1 calc R U . . .
H19B H 0.172170 0.306371 0.567141 0.085 Uiso 1 1 calc R U . . .
C20 C 0.1606(2) 0.4277(7) 0.48798(17) 0.0700(10) Uani 1 1 d . . . . .
H20A H 0.198228 0.431468 0.460202 0.084 Uiso 1 1 calc R U . . .
H20B H 0.142564 0.610454 0.493495 0.084 Uiso 1 1 calc R U . . .
C21 C 0.0813(2) 0.2647(9) 0.4662(2) 0.0965(17) Uani 1 1 d . . . . .
H21C H 0.039958 0.269693 0.491712 0.116 Uiso 0.5 1 calc R U P A 2
H21D H 0.097090 0.079678 0.460842 0.116 Uiso 0.5 1 calc R U P A 2
H21A H 0.101772 0.081554 0.464914 0.116 Uiso 0.5 1 calc R U P B 1
H21B H 0.045526 0.269195 0.495006 0.116 Uiso 0.5 1 calc R U P B 1
C22 C 0.0362(6) 0.414(2) 0.4023(4) 0.078(2) Uani 0.5 1 d . . P C 2
H22A H 0.030376 0.605110 0.407575 0.094 Uiso 0.5 1 calc R U P C 2
H22B H 0.075477 0.386774 0.375992 0.094 Uiso 0.5 1 calc R U P C 2
C23 C -0.0484(5) 0.136(2) 0.4086(4) 0.076(2) Uani 0.5 1 d . . P C 1
H23A H -0.031635 -0.050987 0.412373 0.091 Uiso 0.5 1 calc R U P C 1
H23B H -0.085451 0.172644 0.435819 0.091 Uiso 0.5 1 calc R U P C 1
C25 C -0.0529(7) 0.296(3) 0.3786(4) 0.108(4) Uani 0.5 1 d . . P C 2
H25A H -0.089603 0.301837 0.406874 0.130 Uiso 0.5 1 calc R U P C 2
H25B H -0.080367 0.406403 0.347664 0.130 Uiso 0.5 1 calc R U P C 2
C24 C -0.1009(8) 0.173(4) 0.3533(5) 0.129(6) Uani 0.5 1 d . . P C 1
H24A H -0.070868 0.096717 0.325894 0.193 Uiso 0.5 1 calc R U P C 1
H24B H -0.109789 0.361515 0.346091 0.193 Uiso 0.5 1 calc R U P C 1
H24C H -0.156451 0.086707 0.351688 0.193 Uiso 0.5 1 calc R U P C 1
C26 C -0.0478(11) 0.030(3) 0.3602(6) 0.134(6) Uani 0.5 1 d . . P C 2
H26A H -0.011080 0.023393 0.332387 0.201 Uiso 0.5 1 calc R U P C 2
H26B H -0.105262 -0.032429 0.344606 0.201 Uiso 0.5 1 calc R U P C 2
H26C H -0.023419 -0.081365 0.391037 0.201 Uiso 0.5 1 calc R U P C 2
C27 C 0.0313(5) 0.2990(19) 0.4229(4) 0.067(2) Uani 0.5 1 d . . P C 1
H27A H 0.064600 0.276263 0.393158 0.081 Uiso 0.5 1 calc R U P C 1
H27B H 0.013068 0.485104 0.422128 0.081 Uiso 0.5 1 calc R U P C 1


_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
Br1 C10 1.889(3) . ?
C1 C2 1.418(5) . ?
C1 C6 1.437(5) . ?
C1 C13 1.434(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.348(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.411(6) . ?
C7 C8 1.360(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(5) . ?
C9 C10 1.466(5) . ?
C9 C13 1.392(4) . ?
C10 C11 1.338(5) . ?
C11 C12 1.489(4) . ?
C11 C17 1.505(5) . ?
C12 C13 1.485(5) . ?
C12 C14 1.360(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.425(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.348(4) . ?
C16 C16 1.423(6) 3_656 ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.532(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.523(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.501(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.525(5) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.796(11) . ?
C21 C27 1.234(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C25 1.552(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.492(13) . ?
C23 C27 1.501(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.44(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 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
C2 C1 C6 116.1(3) . . ?
C2 C1 C13 126.7(3) . . ?
C13 C1 C6 117.1(3) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(4) . . ?
C6 C5 H5 118.9 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.5(4) . . ?
C5 C6 C1 119.1(4) . . ?
C7 C6 C1 120.6(3) . . ?
C7 C6 C5 120.3(4) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.6(4) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 129.6(3) . . ?
C13 C9 C8 123.1(3) . . ?
C13 C9 C10 107.2(3) . . ?
C9 C10 Br1 121.0(3) . . ?
C11 C10 Br1 126.8(3) . . ?
C11 C10 C9 112.2(3) . . ?
C10 C11 C12 106.6(3) . . ?
C10 C11 C17 125.4(3) . . ?
C12 C11 C17 127.9(3) . . ?
C13 C12 C11 106.6(3) . . ?
C14 C12 C11 127.2(3) . . ?
C14 C12 C13 126.0(3) . . ?
C1 C13 C12 133.6(3) . . ?
C9 C13 C1 119.0(3) . . ?
C9 C13 C12 107.3(3) . . ?
C12 C14 H14 114.8 . . ?
C12 C14 C15 130.4(3) . . ?
C15 C14 H14 114.8 . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.3(3) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C16 124.6(3) . 3_656 ?
C15 C16 H16 117.7 . . ?
C16 C16 H16 117.7 3_656 . ?
C11 C17 H17A 109.1 . . ?
C11 C17 H17B 109.1 . . ?
C11 C17 C18 112.6(3) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 C17 113.3(3) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.3(3) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C19 C20 C21 114.1(4) . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C20 C21 H21C 110.7 . . ?
C20 C21 H21D 110.7 . . ?
C20 C21 H21A 105.6 . . ?
C20 C21 H21B 105.6 . . ?
C20 C21 C22 105.2(5) . . ?
H21C C21 H21D 108.8 . . ?
H21A C21 H21B 106.1 . . ?
C22 C21 H21C 110.7 . . ?
C22 C21 H21D 110.7 . . ?
C27 C21 C20 126.7(6) . . ?
C27 C21 H21A 105.6 . . ?
C27 C21 H21B 105.6 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C25 C22 C21 111.7(8) . . ?
C25 C22 H22A 109.3 . . ?
C25 C22 H22B 109.3 . . ?
H23A C23 H23B 107.2 . . ?
C24 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
C24 C23 C27 117.4(10) . . ?
C27 C23 H23A 107.9 . . ?
C27 C23 H23B 107.9 . . ?
C22 C25 H25A 109.1 . . ?
C22 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C22 112.7(11) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 C23 121.0(8) . . ?
C21 C27 H27A 107.1 . . ?
C21 C27 H27B 107.1 . . ?
C23 C27 H27A 107.1 . . ?
C23 C27 H27B 107.1 . . ?
H27A C27 H27B 106.8 . . ?

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
Br1 C10 C11 C12 179.7(2) . . . . ?
Br1 C10 C11 C17 2.8(5) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C2 C1 C6 C5 -1.9(5) . . . . ?
C2 C1 C6 C7 176.9(3) . . . . ?
C2 C1 C13 C9 -174.6(3) . . . . ?
C2 C1 C13 C12 2.5(6) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C4 C5 C6 C7 -178.2(4) . . . . ?
C7 C8 C9 C10 -177.2(3) . . . . ?
C7 C8 C9 C13 0.5(5) . . . . ?
C6 C1 C2 C3 2.1(6) . . . . ?
C6 C1 C13 C9 1.4(4) . . . . ?
C6 C1 C13 C12 178.5(3) . . . . ?
C6 C7 C8 C9 1.5(6) . . . . ?
C8 C7 C6 C1 -2.0(6) . . . . ?
C8 C7 C6 C5 176.8(4) . . . . ?
C8 C9 C10 Br1 -0.4(5) . . . . ?
C8 C9 C10 C11 178.4(3) . . . . ?
C8 C9 C13 C1 -2.0(5) . . . . ?
C8 C9 C13 C12 -179.8(3) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C9 C10 C11 C17 -176.0(3) . . . . ?
C10 C9 C13 C1 176.2(3) . . . . ?
C10 C9 C13 C12 -1.6(3) . . . . ?
C10 C11 C12 C13 -1.8(3) . . . . ?
C10 C11 C12 C14 174.8(3) . . . . ?
C10 C11 C17 C18 103.3(4) . . . . ?
C11 C12 C13 C1 -175.2(3) . . . . ?
C11 C12 C13 C9 2.1(3) . . . . ?
C11 C12 C14 C15 2.4(5) . . . . ?
C11 C17 C18 C19 177.2(3) . . . . ?
C12 C11 C17 C18 -73.0(4) . . . . ?
C12 C14 C15 C16 178.8(3) . . . . ?
C13 C1 C2 C3 178.0(4) . . . . ?
C13 C1 C6 C5 -178.3(3) . . . . ?
C13 C1 C6 C7 0.5(5) . . . . ?
C13 C9 C10 Br1 -178.4(2) . . . . ?
C13 C9 C10 C11 0.5(4) . . . . ?
C13 C12 C14 C15 178.4(3) . . . . ?
C14 C12 C13 C1 8.1(5) . . . . ?
C14 C12 C13 C9 -174.5(3) . . . . ?
C14 C15 C16 C16 178.7(3) . . . 3_656 ?
C17 C11 C12 C13 175.0(3) . . . . ?
C17 C11 C12 C14 -8.4(5) . . . . ?
C17 C18 C19 C20 177.7(3) . . . . ?
C18 C19 C20 C21 -174.2(3) . . . . ?
C19 C20 C21 C22 -177.1(4) . . . . ?
C19 C20 C21 C27 -176.8(7) . . . . ?
C20 C21 C22 C25 -171.5(7) . . . . ?
C20 C21 C27 C23 -175.1(6) . . . . ?
C21 C22 C25 C26 -69.9(12) . . . . ?
C24 C23 C27 C21 -174.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2132838'
loop_
_audit_author_name
_audit_author_address
'Si Liu'
;Fudan University
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-11-21 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         'C36 Cl2 F30 P2 Pt [+ solvent]'
_chemical_formula_sum            'C36 Cl2 F30 P2 Pt'
_chemical_formula_weight         1330.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   12.7283(13)
_cell_length_b                   14.371(3)
_cell_length_c                   14.6091(19)
_cell_angle_alpha                101.005(15)
_cell_angle_beta                 115.013(10)
_cell_angle_gamma                108.814(7)
_cell_volume                     2118.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      68.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   0.5028
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    9.610
_shelx_estimated_absorpt_T_min   0.277
_shelx_estimated_absorpt_T_max   0.346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48257
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.515
_diffrn_reflns_theta_max         68.413
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7774
_reflns_number_gt                7317
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0249P)²+1.2410P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7774
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0519
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.004
_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
C1 C 0.7720(2) 0.2256(2) 0.5550(2) 0.0299(5) Uani 1 1 d . . . . .
Pt1 Pt 0.62094(2) 0.32487(2) 0.67905(2) 0.02559(4) Uani 1 1 d . . . . .
F1 F 0.7729(2) 0.01034(15) 0.81293(19) 0.0634(5) Uani 1 1 d . . . . .
P1 P 0.79406(6) 0.31056(5) 0.67856(5) 0.02667(13) Uani 1 1 d . . . . .
Cl1 Cl 0.65641(7) 0.27421(6) 0.82489(6) 0.04103(16) Uani 1 1 d . . . . .
C2 C 0.6513(3) 0.1486(2) 0.4666(2) 0.0337(6) Uani 1 1 d . . . . .
Cl2 Cl 0.58050(6) 0.37106(5) 0.52815(5) 0.03221(13) Uani 1 1 d . . . . .
F2 F 0.68326(15) 0.10266(13) 0.67458(14) 0.0425(4) Uani 1 1 d . . . . .
P2 P 0.45219(6) 0.35352(5) 0.67217(5) 0.02414(12) Uani 1 1 d . . . . .
C6 C 0.8810(3) 0.2310(2) 0.5498(2) 0.0330(6) Uani 1 1 d . . . . .
F6 F 1.00007(14) 0.30213(13) 0.63384(13) 0.0419(4) Uani 1 1 d . . . . .
C5 C 0.8706(3) 0.1667(2) 0.4607(2) 0.0378(6) Uani 1 1 d . . . . .
F5 F 1.09202(15) 0.40685(13) 0.88153(15) 0.0499(4) Uani 1 1 d . . . . .
C4 C 0.7497(3) 0.0922(2) 0.3743(2) 0.0405(7) Uani 1 1 d . . . . .
F4 F 1.17496(19) 0.31723(17) 1.02222(17) 0.0700(6) Uani 1 1 d . . . . .
C3 C 0.6399(3) 0.0833(2) 0.3769(2) 0.0380(6) Uani 1 1 d . . . . .
F3 F 1.0195(2) 0.11962(18) 0.99105(18) 0.0717(6) Uani 1 1 d . . . . .
C12 C 0.9042(2) 0.4460(2) 0.7083(2) 0.0311(5) Uani 1 1 d . . . . .
F12 F 1.0062(2) 0.61673(15) 0.57680(18) 0.0582(5) Uani 1 1 d . . . . .
F11 F 0.85986(17) 0.41455(13) 0.52692(14) 0.0448(4) Uani 1 1 d . . . . .
F10 F 0.54272(15) 0.13363(13) 0.46709(14) 0.0425(4) Uani 1 1 d . . . . .
F9 F 0.52309(18) 0.00984(14) 0.29330(15) 0.0553(5) Uani 1 1 d . . . . .
F8 F 0.7392(2) 0.02700(16) 0.28875(16) 0.0593(5) Uani 1 1 d . . . . .
F7 F 0.97746(18) 0.17430(16) 0.45879(16) 0.0525(5) Uani 1 1 d . . . . .
C13 C 0.9623(3) 0.5235(2) 0.8113(2) 0.0373(6) Uani 1 1 d . . . . .
F13 F 1.1347(2) 0.76051(15) 0.7833(2) 0.0679(6) Uani 1 1 d . . . . .
C14 C 1.0414(3) 0.6292(2) 0.8381(3) 0.0453(7) Uani 1 1 d . . . . .
F14 F 1.0967(2) 0.70119(15) 0.93767(17) 0.0648(6) Uani 1 1 d . . . . .
C15 C 1.0594(3) 0.6590(2) 0.7594(3) 0.0455(7) Uani 1 1 d . . . . .
F15 F 0.94143(17) 0.49704(14) 0.88697(14) 0.0466(4) Uani 1 1 d . . . . .
C16 C 0.9964(3) 0.5863(2) 0.6556(3) 0.0423(7) Uani 1 1 d . . . . .
F16 F 0.68280(14) 0.56744(12) 0.73526(13) 0.0378(3) Uani 1 1 d . . . . .
C17 C 0.9195(3) 0.4806(2) 0.6303(2) 0.0349(6) Uani 1 1 d . . . . .
F17 F 0.68925(18) 0.75841(13) 0.76607(16) 0.0517(4) Uani 1 1 d . . . . .
C23 C 0.8801(2) 0.2608(2) 0.7764(2) 0.0305(5) Uani 1 1 d . . . . .
F22 F 0.18110(19) 0.16942(19) 0.83168(17) 0.0726(6) Uani 1 1 d . . . . .
F21 F 0.62397(15) 0.47239(13) 0.90433(13) 0.0424(4) Uani 1 1 d . . . . .
F20 F 0.24776(15) 0.42064(13) 0.65192(14) 0.0431(4) Uani 1 1 d . . . . .
F19 F 0.26171(18) 0.61629(16) 0.69332(15) 0.0542(5) Uani 1 1 d . . . . .
F18 F 0.4800(2) 0.78446(14) 0.74355(16) 0.0587(5) Uani 1 1 d . . . . .
F23 F 0.3875(2) 0.2888(2) 1.03921(17) 0.0780(7) Uani 1 1 d . . . . .
C24 C 1.0074(3) 0.3117(2) 0.8647(2) 0.0372(6) Uani 1 1 d . . . . .
C25 C 1.0525(3) 0.2651(3) 0.9371(3) 0.0460(7) Uani 1 1 d . . . . .
F25 F 0.19594(15) 0.19659(14) 0.66217(13) 0.0449(4) Uani 1 1 d . . . . .
C26 C 0.9739(3) 0.1642(3) 0.9214(3) 0.0475(7) Uani 1 1 d . . . . .
F26 F 0.33345(17) 0.12204(12) 0.59513(13) 0.0415(4) Uani 1 1 d . . . . .
C27 C 0.8489(3) 0.1101(2) 0.8322(3) 0.0427(7) Uani 1 1 d . . . . .
F27 F 0.1460(2) -0.02728(13) 0.39524(15) 0.0566(5) Uani 1 1 d . . . . .
C28 C 0.8047(3) 0.1582(2) 0.7625(2) 0.0350(6) Uani 1 1 d . . . . .
F28 F 0.02968(17) 0.03193(13) 0.22802(14) 0.0521(4) Uani 1 1 d . . . . .
C34 C 0.4144(2) 0.3316(2) 0.7765(2) 0.0291(5) Uani 1 1 d . . . . .
F31 F 0.60817(19) 0.44128(16) 1.07482(14) 0.0584(5) Uani 1 1 d . . . . .
F30 F 0.27952(15) 0.38890(11) 0.46156(12) 0.0380(3) Uani 1 1 d . . . . .
F29 F 0.10216(16) 0.24023(13) 0.26374(13) 0.0423(4) Uani 1 1 d . . . . .
C35 C 0.5158(3) 0.3946(2) 0.8845(2) 0.0351(6) Uani 1 1 d . . . . .
C36 C 0.5075(3) 0.3806(3) 0.9725(2) 0.0428(7) Uani 1 1 d . . . . .
C37 C 0.3959(3) 0.3040(3) 0.9547(3) 0.0507(8) Uani 1 1 d . . . . .
C38 C 0.2917(3) 0.2426(3) 0.8494(3) 0.0481(8) Uani 1 1 d . . . . .
C39 C 0.3013(3) 0.2572(2) 0.7617(2) 0.0357(6) Uani 1 1 d . . . . .
C45 C 0.3108(2) 0.26092(19) 0.5376(2) 0.0253(5) Uani 1 1 d . . . . .
C46 C 0.2743(3) 0.1528(2) 0.5148(2) 0.0321(6) Uani 1 1 d . . . . .
C47 C 0.1805(3) 0.0761(2) 0.4128(2) 0.0373(6) Uani 1 1 d . . . . .
C48 C 0.1211(3) 0.1055(2) 0.3278(2) 0.0355(6) Uani 1 1 d . . . . .
C49 C 0.1570(2) 0.2113(2) 0.3464(2) 0.0312(5) Uani 1 1 d . . . . .
C50 C 0.2501(2) 0.28754(19) 0.4501(2) 0.0276(5) Uani 1 1 d . . . . .
C56 C 0.4632(2) 0.4858(2) 0.68864(19) 0.0275(5) Uani 1 1 d . . . . .
C57 C 0.3583(3) 0.5034(2) 0.6803(2) 0.0333(6) Uani 1 1 d . . . . .
C58 C 0.3631(3) 0.6026(2) 0.6996(2) 0.0381(6) Uani 1 1 d . . . . .
C59 C 0.4743(3) 0.6878(2) 0.7265(2) 0.0389(6) Uani 1 1 d . . . . .
C60 C 0.5803(3) 0.6745(2) 0.7370(2) 0.0355(6) Uani 1 1 d . . . . .
C61 C 0.5755(3) 0.5748(2) 0.7196(2) 0.0299(5) 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
C1 C2 1.390(4) . ?
C1 C6 1.399(4) . ?
C1 P1 1.827(3) . ?
Pt1 P2 2.2797(6) . ?
Pt1 P1 2.2810(6) . ?
Pt1 Cl1 2.2943(7) . ?
Pt1 Cl2 2.3206(7) . ?
F1 C27 1.338(3) . ?
P1 C23 1.824(3) . ?
P1 C12 1.829(3) . ?
C2 F10 1.331(3) . ?
C2 C3 1.379(4) . ?
F2 C28 1.346(3) . ?
P2 C56 1.821(3) . ?
P2 C45 1.827(3) . ?
P2 C34 1.833(2) . ?
C6 F6 1.341(3) . ?
C6 C5 1.373(4) . ?
C5 F7 1.341(3) . ?
C5 C4 1.374(4) . ?
F5 C24 1.337(3) . ?
C4 F8 1.337(3) . ?
C4 C3 1.379(4) . ?
F4 C25 1.338(4) . ?
C3 F9 1.333(3) . ?
F3 C26 1.331(4) . ?
C12 C17 1.388(4) . ?
C12 C13 1.392(4) . ?
F12 C16 1.346(4) . ?
F11 C17 1.333(3) . ?
C13 F15 1.335(3) . ?
C13 C14 1.387(4) . ?
F13 C15 1.337(3) . ?
C14 F14 1.331(4) . ?
C14 C15 1.381(5) . ?
C15 C16 1.364(5) . ?
C16 C17 1.386(4) . ?
F16 C61 1.330(3) . ?
F17 C60 1.336(3) . ?
C23 C24 1.389(4) . ?
C23 C28 1.394(4) . ?
F22 C38 1.337(4) . ?
F21 C35 1.333(3) . ?
F20 C57 1.343(3) . ?
F19 C58 1.336(3) . ?
F18 C59 1.336(3) . ?
F23 C37 1.335(3) . ?
C24 C25 1.379(4) . ?
C25 C26 1.378(5) . ?
F25 C39 1.336(3) . ?
C26 C27 1.377(5) . ?
F26 C46 1.343(3) . ?
C27 C28 1.366(4) . ?
F27 C47 1.343(3) . ?
F28 C48 1.334(3) . ?
C34 C39 1.384(4) . ?
C34 C35 1.398(4) . ?
F31 C36 1.341(3) . ?
F30 C50 1.339(3) . ?
F29 C49 1.336(3) . ?
C35 C36 1.379(4) . ?
C36 C37 1.367(5) . ?
C37 C38 1.380(5) . ?
C38 C39 1.386(4) . ?
C45 C50 1.386(4) . ?
C45 C46 1.395(4) . ?
C46 C47 1.372(4) . ?
C47 C48 1.380(4) . ?
C48 C49 1.372(4) . ?
C49 C50 1.382(4) . ?
C56 C61 1.391(4) . ?
C56 C57 1.398(4) . ?
C57 C58 1.376(4) . ?
C58 C59 1.372(4) . ?
C59 C60 1.372(4) . ?
C60 C61 1.383(4) . ?

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
C2 C1 C6 116.7(2) . . ?
C2 C1 P1 123.44(19) . . ?
C6 C1 P1 119.6(2) . . ?
P2 Pt1 P1 173.67(2) . . ?
P2 Pt1 Cl1 93.02(2) . . ?
P1 Pt1 Cl1 92.46(2) . . ?
P2 Pt1 Cl2 86.85(2) . . ?
P1 Pt1 Cl2 87.77(2) . . ?
Cl1 Pt1 Cl2 178.33(3) . . ?
C23 P1 C1 99.61(12) . . ?
C23 P1 C12 109.63(12) . . ?
C1 P1 C12 106.21(12) . . ?
C23 P1 Pt1 116.53(8) . . ?
C1 P1 Pt1 120.31(9) . . ?
C12 P1 Pt1 104.06(8) . . ?
F10 C2 C3 117.7(2) . . ?
F10 C2 C1 120.9(2) . . ?
C3 C2 C1 121.3(2) . . ?
C56 P2 C45 107.82(11) . . ?
C56 P2 C34 99.85(11) . . ?
C45 P2 C34 108.67(12) . . ?
C56 P2 Pt1 118.76(8) . . ?
C45 P2 Pt1 105.29(8) . . ?
C34 P2 Pt1 116.01(8) . . ?
F6 C6 C5 118.3(2) . . ?
F6 C6 C1 119.4(2) . . ?
C5 C6 C1 122.3(3) . . ?
F7 C5 C6 120.6(3) . . ?
F7 C5 C4 120.0(3) . . ?
C6 C5 C4 119.4(3) . . ?
F8 C4 C5 119.7(3) . . ?
F8 C4 C3 120.3(3) . . ?
C5 C4 C3 120.1(3) . . ?
F9 C3 C2 120.2(3) . . ?
F9 C3 C4 119.6(3) . . ?
C2 C3 C4 120.1(3) . . ?
C17 C12 C13 116.8(2) . . ?
C17 C12 P1 124.0(2) . . ?
C13 C12 P1 118.5(2) . . ?
F15 C13 C14 118.2(3) . . ?
F15 C13 C12 119.9(2) . . ?
C14 C13 C12 121.9(3) . . ?
F14 C14 C15 120.4(3) . . ?
F14 C14 C13 120.4(3) . . ?
C15 C14 C13 119.1(3) . . ?
F13 C15 C16 119.5(3) . . ?
F13 C15 C14 120.1(3) . . ?
C16 C15 C14 120.3(3) . . ?
F12 C16 C15 120.4(3) . . ?
F12 C16 C17 119.6(3) . . ?
C15 C16 C17 120.0(3) . . ?
F11 C17 C16 116.5(3) . . ?
F11 C17 C12 121.9(2) . . ?
C16 C17 C12 121.6(3) . . ?
C24 C23 C28 115.9(2) . . ?
C24 C23 P1 129.4(2) . . ?
C28 C23 P1 114.6(2) . . ?
F5 C24 C25 117.2(3) . . ?
F5 C24 C23 121.4(3) . . ?
C25 C24 C23 121.4(3) . . ?
F4 C25 C26 119.4(3) . . ?
F4 C25 C24 119.8(3) . . ?
C26 C25 C24 120.8(3) . . ?
F3 C26 C27 120.8(3) . . ?
F3 C26 C25 120.1(3) . . ?
C27 C26 C25 119.1(3) . . ?
F1 C27 C28 120.6(3) . . ?
F1 C27 C26 120.0(3) . . ?
C28 C27 C26 119.4(3) . . ?
F2 C28 C27 118.2(3) . . ?
F2 C28 C23 118.4(2) . . ?
C27 C28 C23 123.4(3) . . ?
C39 C34 C35 116.5(2) . . ?
C39 C34 P2 128.2(2) . . ?
C35 C34 P2 115.22(19) . . ?
F21 C35 C36 118.2(3) . . ?
F21 C35 C34 119.4(2) . . ?
C36 C35 C34 122.4(3) . . ?
F31 C36 C37 120.0(3) . . ?
F31 C36 C35 120.4(3) . . ?
C37 C36 C35 119.5(3) . . ?
F23 C37 C36 120.0(3) . . ?
F23 C37 C38 120.0(3) . . ?
C36 C37 C38 120.0(3) . . ?
F22 C38 C37 120.3(3) . . ?
F22 C38 C39 119.8(3) . . ?
C37 C38 C39 120.0(3) . . ?
F25 C39 C34 121.6(2) . . ?
F25 C39 C38 116.8(2) . . ?
C34 C39 C38 121.6(3) . . ?
C50 C45 C46 116.2(2) . . ?
C50 C45 P2 126.01(19) . . ?
C46 C45 P2 116.85(19) . . ?
F26 C46 C47 118.3(2) . . ?
F26 C46 C45 119.1(2) . . ?
C47 C46 C45 122.5(2) . . ?
F27 C47 C46 120.5(3) . . ?
F27 C47 C48 119.9(3) . . ?
C46 C47 C48 119.6(2) . . ?
F28 C48 C49 120.0(3) . . ?
F28 C48 C47 120.5(2) . . ?
C49 C48 C47 119.5(2) . . ?
F29 C49 C48 119.7(2) . . ?
F29 C49 C50 120.2(2) . . ?
C48 C49 C50 120.1(2) . . ?
F30 C50 C49 116.5(2) . . ?
F30 C50 C45 121.6(2) . . ?
C49 C50 C45 122.0(2) . . ?
C61 C56 C57 116.5(2) . . ?
C61 C56 P2 123.86(19) . . ?
C57 C56 P2 119.3(2) . . ?
F20 C57 C58 118.2(2) . . ?
F20 C57 C56 119.2(2) . . ?
C58 C57 C56 122.6(3) . . ?
F19 C58 C59 120.3(3) . . ?
F19 C58 C57 120.6(3) . . ?
C59 C58 C57 119.1(3) . . ?
F18 C59 C58 120.0(3) . . ?
F18 C59 C60 119.7(3) . . ?
C58 C59 C60 120.4(3) . . ?
F17 C60 C59 119.9(2) . . ?
F17 C60 C61 119.9(3) . . ?
C59 C60 C61 120.2(3) . . ?
F16 C61 C60 117.5(2) . . ?
F16 C61 C56 121.3(2) . . ?
C60 C61 C56 121.3(2) . . ?

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
C2 C1 P1 C23 113.0(2) . . . . ?
C6 C1 P1 C23 -62.1(2) . . . . ?
C2 C1 P1 C12 -133.2(2) . . . . ?
C6 C1 P1 C12 51.8(2) . . . . ?
C2 C1 P1 Pt1 -15.6(3) . . . . ?
C6 C1 P1 Pt1 169.35(17) . . . . ?
C6 C1 C2 F10 176.2(2) . . . . ?
P1 C1 C2 F10 1.0(4) . . . . ?
C6 C1 C2 C3 -2.0(4) . . . . ?
P1 C1 C2 C3 -177.2(2) . . . . ?
C2 C1 C6 F6 -178.5(2) . . . . ?
P1 C1 C6 F6 -3.1(3) . . . . ?
C2 C1 C6 C5 2.3(4) . . . . ?
P1 C1 C6 C5 177.7(2) . . . . ?
F6 C6 C5 F7 0.7(4) . . . . ?
C1 C6 C5 F7 180.0(2) . . . . ?
F6 C6 C5 C4 179.1(2) . . . . ?
C1 C6 C5 C4 -1.7(4) . . . . ?
F7 C5 C4 F8 0.4(4) . . . . ?
C6 C5 C4 F8 -177.9(3) . . . . ?
F7 C5 C4 C3 179.0(3) . . . . ?
C6 C5 C4 C3 0.7(4) . . . . ?
F10 C2 C3 F9 1.6(4) . . . . ?
C1 C2 C3 F9 179.8(3) . . . . ?
F10 C2 C3 C4 -177.1(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
F8 C4 C3 F9 -0.5(4) . . . . ?
C5 C4 C3 F9 -179.1(3) . . . . ?
F8 C4 C3 C2 178.2(3) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C23 P1 C12 C17 131.4(2) . . . . ?
C1 P1 C12 C17 24.7(3) . . . . ?
Pt1 P1 C12 C17 -103.3(2) . . . . ?
C23 P1 C12 C13 -58.3(2) . . . . ?
C1 P1 C12 C13 -165.1(2) . . . . ?
Pt1 P1 C12 C13 67.0(2) . . . . ?
C17 C12 C13 F15 173.9(2) . . . . ?
P1 C12 C13 F15 2.9(4) . . . . ?
C17 C12 C13 C14 -5.6(4) . . . . ?
P1 C12 C13 C14 -176.5(2) . . . . ?
F15 C13 C14 F14 1.3(4) . . . . ?
C12 C13 C14 F14 -179.3(3) . . . . ?
F15 C13 C14 C15 -177.1(3) . . . . ?
C12 C13 C14 C15 2.4(4) . . . . ?
F14 C14 C15 F13 1.3(4) . . . . ?
C13 C14 C15 F13 179.7(3) . . . . ?
F14 C14 C15 C16 -176.0(3) . . . . ?
C13 C14 C15 C16 2.3(4) . . . . ?
F13 C15 C16 F12 -2.3(4) . . . . ?
C14 C15 C16 F12 175.1(3) . . . . ?
F13 C15 C16 C17 179.1(3) . . . . ?
C14 C15 C16 C17 -3.5(4) . . . . ?
F12 C16 C17 F11 0.5(4) . . . . ?
C15 C16 C17 F11 179.2(2) . . . . ?
F12 C16 C17 C12 -178.5(2) . . . . ?
C15 C16 C17 C12 0.1(4) . . . . ?
C13 C12 C17 F11 -174.7(2) . . . . ?
P1 C12 C17 F11 -4.3(4) . . . . ?
C13 C12 C17 C16 4.3(4) . . . . ?
P1 C12 C17 C16 174.7(2) . . . . ?
C1 P1 C23 C24 113.2(3) . . . . ?
C12 P1 C23 C24 2.0(3) . . . . ?
Pt1 P1 C23 C24 -115.8(2) . . . . ?
C1 P1 C23 C28 -69.8(2) . . . . ?
C12 P1 C23 C28 179.04(19) . . . . ?
Pt1 P1 C23 C28 61.2(2) . . . . ?
C28 C23 C24 F5 174.8(2) . . . . ?
P1 C23 C24 F5 -8.3(4) . . . . ?
C28 C23 C24 C25 -3.7(4) . . . . ?
P1 C23 C24 C25 173.3(2) . . . . ?
F5 C24 C25 F4 2.6(4) . . . . ?
C23 C24 C25 F4 -178.9(3) . . . . ?
F5 C24 C25 C26 -175.8(3) . . . . ?
C23 C24 C25 C26 2.7(5) . . . . ?
F4 C25 C26 F3 0.5(5) . . . . ?
C24 C25 C26 F3 178.9(3) . . . . ?
F4 C25 C26 C27 -178.4(3) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
F3 C26 C27 F1 -1.8(5) . . . . ?
C25 C26 C27 F1 177.1(3) . . . . ?
F3 C26 C27 C28 179.7(3) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
F1 C27 C28 F2 0.0(4) . . . . ?
C26 C27 C28 F2 178.5(3) . . . . ?
F1 C27 C28 C23 -178.3(3) . . . . ?
C26 C27 C28 C23 0.3(4) . . . . ?
C24 C23 C28 F2 -176.0(2) . . . . ?
P1 C23 C28 F2 6.6(3) . . . . ?
C24 C23 C28 C27 2.2(4) . . . . ?
P1 C23 C28 C27 -175.2(2) . . . . ?
C56 P2 C34 C39 114.3(3) . . . . ?
C45 P2 C34 C39 1.5(3) . . . . ?
Pt1 P2 C34 C39 -116.8(2) . . . . ?
C56 P2 C34 C35 -69.5(2) . . . . ?
C45 P2 C34 C35 177.79(19) . . . . ?
Pt1 P2 C34 C35 59.5(2) . . . . ?
C39 C34 C35 F21 -175.5(2) . . . . ?
P2 C34 C35 F21 7.7(3) . . . . ?
C39 C34 C35 C36 3.2(4) . . . . ?
P2 C34 C35 C36 -173.5(2) . . . . ?
F21 C35 C36 F31 -2.7(4) . . . . ?
C34 C35 C36 F31 178.5(3) . . . . ?
F21 C35 C36 C37 177.6(3) . . . . ?
C34 C35 C36 C37 -1.1(5) . . . . ?
F31 C36 C37 F23 -0.6(5) . . . . ?
C35 C36 C37 F23 179.1(3) . . . . ?
F31 C36 C37 C38 179.1(3) . . . . ?
C35 C36 C37 C38 -1.2(5) . . . . ?
F23 C37 C38 F22 1.5(5) . . . . ?
C36 C37 C38 F22 -178.2(3) . . . . ?
F23 C37 C38 C39 -178.9(3) . . . . ?
C36 C37 C38 C39 1.4(5) . . . . ?
C35 C34 C39 F25 176.4(2) . . . . ?
P2 C34 C39 F25 -7.3(4) . . . . ?
C35 C34 C39 C38 -3.0(4) . . . . ?
P2 C34 C39 C38 173.2(2) . . . . ?
F22 C38 C39 F25 0.9(5) . . . . ?
C37 C38 C39 F25 -178.7(3) . . . . ?
F22 C38 C39 C34 -179.6(3) . . . . ?
C37 C38 C39 C34 0.8(5) . . . . ?
C56 P2 C45 C50 20.3(2) . . . . ?
C34 P2 C45 C50 127.6(2) . . . . ?
Pt1 P2 C45 C50 -107.5(2) . . . . ?
C56 P2 C45 C46 -171.29(19) . . . . ?
C34 P2 C45 C46 -63.9(2) . . . . ?
Pt1 P2 C45 C46 60.98(19) . . . . ?
C50 C45 C46 F26 177.3(2) . . . . ?
P2 C45 C46 F26 7.7(3) . . . . ?
C50 C45 C46 C47 -2.2(4) . . . . ?
P2 C45 C46 C47 -171.8(2) . . . . ?
F26 C46 C47 F27 2.3(4) . . . . ?
C45 C46 C47 F27 -178.2(2) . . . . ?
F26 C46 C47 C48 -177.9(2) . . . . ?
C45 C46 C47 C48 1.6(4) . . . . ?
F27 C47 C48 F28 -0.2(4) . . . . ?
C46 C47 C48 F28 -180.0(3) . . . . ?
F27 C47 C48 C49 180.0(2) . . . . ?
C46 C47 C48 C49 0.2(4) . . . . ?
F28 C48 C49 F29 -1.6(4) . . . . ?
C47 C48 C49 F29 178.3(2) . . . . ?
F28 C48 C49 C50 178.8(2) . . . . ?
C47 C48 C49 C50 -1.3(4) . . . . ?
F29 C49 C50 F30 0.4(3) . . . . ?
C48 C49 C50 F30 -179.9(2) . . . . ?
F29 C49 C50 C45 -178.9(2) . . . . ?
C48 C49 C50 C45 0.7(4) . . . . ?
C46 C45 C50 F30 -178.3(2) . . . . ?
P2 C45 C50 F30 -9.8(3) . . . . ?
C46 C45 C50 C49 1.0(4) . . . . ?
P2 C45 C50 C49 169.49(19) . . . . ?
C45 P2 C56 C61 -128.4(2) . . . . ?
C34 P2 C56 C61 118.3(2) . . . . ?
Pt1 P2 C56 C61 -8.8(2) . . . . ?
C45 P2 C56 C57 58.0(2) . . . . ?
C34 P2 C56 C57 -55.4(2) . . . . ?
Pt1 P2 C56 C57 177.53(17) . . . . ?
C61 C56 C57 F20 -179.3(2) . . . . ?
P2 C56 C57 F20 -5.2(3) . . . . ?
C61 C56 C57 C58 1.1(4) . . . . ?
P2 C56 C57 C58 175.2(2) . . . . ?
F20 C57 C58 F19 2.0(4) . . . . ?
C56 C57 C58 F19 -178.4(2) . . . . ?
F20 C57 C58 C59 -178.7(2) . . . . ?
C56 C57 C58 C59 0.9(4) . . . . ?
F19 C58 C59 F18 -1.9(4) . . . . ?
C57 C58 C59 F18 178.8(2) . . . . ?
F19 C58 C59 C60 177.5(2) . . . . ?
C57 C58 C59 C60 -1.8(4) . . . . ?
F18 C59 C60 F17 1.2(4) . . . . ?
C58 C59 C60 F17 -178.2(2) . . . . ?
F18 C59 C60 C61 180.0(2) . . . . ?
C58 C59 C60 C61 0.5(4) . . . . ?
F17 C60 C61 F16 1.4(4) . . . . ?
C59 C60 C61 F16 -177.3(2) . . . . ?
F17 C60 C61 C56 -179.6(2) . . . . ?
C59 C60 C61 C56 1.7(4) . . . . ?
C57 C56 C61 F16 176.5(2) . . . . ?
P2 C56 C61 F16 2.7(3) . . . . ?
C57 C56 C61 C60 -2.4(4) . . . . ?
P2 C56 C61 C60 -176.2(2) . . . . ?

_refine_diff_density_max         0.673
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.064



