# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_60sbm4p7p1_2
_database_code_depnum_ccdc_archive 'CCDC 2061354'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov'
;Moscow State University
Russia
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-03-30 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         ?
_chemical_formula_sum            'C79 H8 F36'
_chemical_formula_weight         1640.85

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'
F F 0.0171 0.0103 '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'

_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                   18.1610(10)
_cell_length_b                   12.3800(10)
_cell_length_c                   24.609(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.870(10)
_cell_angle_gamma                90
_cell_volume                     5480.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3900
_cell_measurement_theta_min      4
_cell_measurement_theta_max      29

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             3224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.320
_shelx_estimated_absorpt_T_min   0.294
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8266
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  Pilatus2M
_diffrn_measurement_method       HPC
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62085
_diffrn_reflns_av_unetI/netI     0.1613
_diffrn_reflns_av_R_equivalents  0.1895
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.943
_diffrn_reflns_theta_max         36.706
_diffrn_reflns_theta_full        29.450
_diffrn_measured_fraction_theta_max 0.722
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.722
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.722
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             12528
_reflns_number_gt                4736
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    fotoshopCS-6
_computing_publication_material  Word2007
_refine_special_details          ?
_vrf_PLAT029_60sbm4p7p1_2        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.915 Why?  
RESPONSE: The use of a square detector and the presence of shadowed regions
on the detector area may be responsible for somewhat lower completeness.
;
_vrf_PLAT234_60sbm4p7p1_2        
;
PROBLEM: Large Hirshfeld Difference C04      --C05      .       0.33 Ang.  
RESPONSE: Both atoms belong to a somewhat disordered solvent molecule.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12528
_refine_ls_number_parameters     1025
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2691
_refine_ls_R_factor_gt           0.1146
_refine_ls_wR_factor_ref         0.2729
_refine_ls_wR_factor_gt          0.2366
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.008
_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
F1 F 0.5729(2) 0.5168(3) 0.06535(16) 0.0556(11) Uani 1 1 d . . . . .
F2 F 0.6576(2) 0.6326(3) 0.05310(16) 0.0555(11) Uani 1 1 d . . . . .
F3 F 0.5677(2) 0.6017(3) -0.01068(15) 0.0580(11) Uani 1 1 d . . . . .
F4 F 0.7077(2) 0.4885(3) 0.12472(16) 0.0608(12) Uani 1 1 d . . . . .
F5 F 0.7525(2) 0.3302(4) 0.13560(15) 0.0639(13) Uani 1 1 d . . . . .
F6 F 0.6344(3) 0.3529(3) 0.12229(15) 0.0588(12) Uani 1 1 d . . . . .
F7 F 0.5552(3) -0.1033(3) -0.03203(15) 0.0630(12) Uani 1 1 d . . . . .
F8 F 0.5031(2) -0.1292(3) -0.11440(15) 0.0516(11) Uani 1 1 d . . . . .
F9 F 0.4550(3) -0.0183(3) -0.06220(16) 0.0566(11) Uani 1 1 d . . . . .
F10 F 0.4242(2) 0.0120(3) -0.17016(15) 0.0562(11) Uani 1 1 d . . . . .
F11 F 0.3999(2) 0.1489(3) -0.12204(17) 0.0564(11) Uani 1 1 d . . . . .
F12 F 0.4262(2) 0.1691(3) -0.20394(15) 0.0555(11) Uani 1 1 d . . . . .
F13 F 0.4312(3) 0.3731(3) -0.19622(17) 0.0586(12) Uani 1 1 d . . . . .
F14 F 0.4751(2) 0.3445(3) -0.27208(15) 0.0556(12) Uani 1 1 d . . . . .
F15 F 0.4994(2) 0.4918(3) -0.22691(16) 0.0583(11) Uani 1 1 d . . . . .
F16 F 0.6089(2) 0.6965(3) -0.09427(17) 0.0626(12) Uani 1 1 d . . . . .
F17 F 0.5917(2) 0.6551(3) -0.17840(16) 0.0581(11) Uani 1 1 d . . . . .
F18 F 0.5141(2) 0.6003(3) -0.12595(17) 0.0546(11) Uani 1 1 d . . . . .
F19 F 0.8233(2) 0.0163(3) 0.09669(15) 0.0568(11) Uani 1 1 d . . . . .
F20 F 0.8638(3) 0.1690(4) 0.12830(16) 0.0720(14) Uani 1 1 d . . . . .
F21 F 0.7488(3) 0.1258(4) 0.12742(16) 0.0660(13) Uani 1 1 d . . . . .
F22 F 0.6851(3) -0.1924(4) -0.02461(18) 0.0795(16) Uani 1 1 d . . . . .
F23 F 0.6916(3) -0.0943(3) 0.04742(17) 0.0642(12) Uani 1 1 d . . . . .
F24 F 0.7895(3) -0.1452(3) 0.01740(18) 0.0657(13) Uani 1 1 d . . . . .
F25 F 0.8434(2) 0.4963(3) -0.28457(16) 0.0549(11) Uani 1 1 d . . . . .
F26 F 0.8360(2) 0.6261(3) -0.22727(17) 0.0613(12) Uani 1 1 d . . . . .
F27 F 0.7377(2) 0.5694(3) -0.27759(17) 0.0612(12) Uani 1 1 d . . . . .
F28 F 0.8537(3) 0.6955(4) -0.0510(2) 0.0702(13) Uani 1 1 d . . . . .
F29 F 0.9579(2) 0.6146(4) -0.05453(18) 0.0657(13) Uani 1 1 d . . . . .
F30 F 0.8940(3) 0.6750(4) -0.12888(18) 0.0669(13) Uani 1 1 d . . . . .
F31 F 0.9449(2) -0.1064(4) -0.12963(17) 0.0662(13) Uani 1 1 d . . . . .
F32 F 1.0195(3) 0.0228(4) -0.1043(2) 0.0746(14) Uani 1 1 d . . . . .
F33 F 0.9675(3) -0.0643(4) -0.04496(17) 0.0744(14) Uani 1 1 d . . . . .
F34 F 0.8316(2) -0.1604(3) -0.19982(16) 0.0589(12) Uani 1 1 d . . . . .
F35 F 0.7144(3) -0.1839(4) -0.20242(17) 0.0626(12) Uani 1 1 d . . . . .
F36 F 0.7563(2) -0.1010(3) -0.26772(14) 0.0567(11) Uani 1 1 d . . . . .
C1 C 0.6050(4) 0.2909(6) -0.0164(3) 0.0470(19) Uani 1 1 d . . . . .
C2 C 0.5725(4) 0.2111(6) -0.0504(3) 0.0453(18) Uani 1 1 d . . . . .
C3 C 0.5428(4) 0.2342(6) -0.1055(3) 0.0416(17) Uani 1 1 d . . . . .
C4 C 0.5596(4) 0.3317(5) -0.1279(3) 0.0401(17) Uani 1 1 d . . . . .
C5 C 0.5927(4) 0.4171(6) -0.0922(3) 0.0423(17) Uani 1 1 d . . . . .
C6 C 0.6070(4) 0.3968(6) -0.0367(3) 0.0414(17) Uani 1 1 d . . . . .
C7 C 0.6581(4) 0.4659(6) 0.0049(3) 0.0483(19) Uani 1 1 d . . . . .
C8 C 0.7000(4) 0.3763(6) 0.0453(3) 0.0459(19) Uani 1 1 d . . . . .
C9 C 0.6674(4) 0.2681(6) 0.0230(2) 0.0423(18) Uani 1 1 d . . . . .
C10 C 0.7054(4) 0.1726(6) 0.0194(2) 0.0441(18) Uani 1 1 d . . . . .
C11 C 0.6709(4) 0.0863(6) -0.0160(3) 0.0446(18) Uani 1 1 d . . . . .
C12 C 0.6016(4) 0.1050(6) -0.0449(3) 0.0428(17) Uani 1 1 d . . . . .
C13 C 0.5661(4) 0.0368(6) -0.0949(2) 0.0419(17) Uani 1 1 d . . . . .
C14 C 0.5258(4) 0.1268(5) -0.1359(3) 0.0393(17) Uani 1 1 d . . . . .
C15 C 0.5722(4) 0.1282(6) -0.1828(3) 0.0413(18) Uani 1 1 d . . . . .
C16 C 0.5840(4) 0.2218(6) -0.2095(3) 0.0464(19) Uani 1 1 d . . . . .
C17 C 0.5628(4) 0.3355(5) -0.1904(3) 0.0391(17) Uani 1 1 d . . . . .
C18 C 0.6297(4) 0.4004(5) -0.2020(3) 0.0429(18) Uani 1 1 d . . . . .
C19 C 0.6628(4) 0.4762(6) -0.1688(3) 0.0445(18) Uani 1 1 d . . . . .
C20 C 0.6327(4) 0.5130(5) -0.1161(2) 0.0400(17) Uani 1 1 d . . . . .
C21 C 0.7069(4) 0.5341(5) -0.0799(3) 0.0431(18) Uani 1 1 d . . . . .
C22 C 0.7198(4) 0.5113(6) -0.0252(3) 0.0482(19) Uani 1 1 d . . . . .
C23 C 0.7916(5) 0.4647(6) -0.0016(3) 0.0474(19) Uani 1 1 d . . . . .
C24 C 0.7782(4) 0.3789(6) 0.0340(3) 0.0443(19) Uani 1 1 d . . . . .
C25 C 0.8203(4) 0.2855(6) 0.0342(3) 0.049(2) Uani 1 1 d . . . . .
C26 C 0.7882(4) 0.1696(6) 0.0413(3) 0.0474(19) Uani 1 1 d . . . . .
C27 C 0.8309(4) 0.1100(6) 0.0007(3) 0.0474(19) Uani 1 1 d . . . . .
C28 C 0.7976(4) 0.0307(6) -0.0338(3) 0.0464(19) Uani 1 1 d . . . . .
C29 C 0.7188(4) -0.0059(5) -0.0336(3) 0.0436(18) Uani 1 1 d . . . . .
C30 C 0.6965(4) -0.0270(6) -0.0958(3) 0.0456(18) Uani 1 1 d . . . . .
C31 C 0.6287(4) -0.0041(5) -0.1229(3) 0.0424(18) Uani 1 1 d . . . . .
C32 C 0.6249(4) 0.0423(5) -0.1776(3) 0.0424(18) Uani 1 1 d . . . . .
C33 C 0.6855(4) 0.0464(5) -0.2045(3) 0.0418(18) Uani 1 1 d . . . . .
C34 C 0.6987(4) 0.1416(5) -0.2343(2) 0.0408(18) Uani 1 1 d . . . . .
C35 C 0.6487(4) 0.2288(6) -0.2364(2) 0.0421(18) Uani 1 1 d . . . . .
C36 C 0.6762(4) 0.3348(5) -0.2346(2) 0.0371(17) Uani 1 1 d . . . . .
C37 C 0.7505(4) 0.3550(6) -0.2332(2) 0.0451(19) Uani 1 1 d . . . . .
C38 C 0.7876(4) 0.4564(6) -0.2052(3) 0.0446(18) Uani 1 1 d . . . . .
C39 C 0.7404(4) 0.4998(6) -0.1644(3) 0.0470(19) Uani 1 1 d . . . . .
C40 C 0.7668(4) 0.5303(5) -0.1126(3) 0.0460(18) Uani 1 1 d . . . . .
C41 C 0.8475(4) 0.5190(6) -0.0875(3) 0.0494(19) Uani 1 1 d . . . . .
C42 C 0.8492(5) 0.4626(6) -0.0320(3) 0.050(2) Uani 1 1 d . . . . .
C43 C 0.8943(4) 0.3699(6) -0.0303(3) 0.050(2) Uani 1 1 d . . . . .
C44 C 0.8796(4) 0.2814(6) 0.0019(3) 0.0473(19) Uani 1 1 d . . . . .
C45 C 0.8886(4) 0.1748(6) -0.0177(3) 0.0467(19) Uani 1 1 d . . . . .
C46 C 0.9144(4) 0.1577(6) -0.0664(3) 0.0479(19) Uani 1 1 d . . . . .
C47 C 0.8928(4) 0.0559(6) -0.1012(3) 0.0471(19) Uani 1 1 d . . . . .
C48 C 0.8224(4) 0.0098(5) -0.0862(3) 0.0423(18) Uani 1 1 d . . . . .
C49 C 0.7633(4) -0.0204(5) -0.1222(3) 0.0479(19) Uani 1 1 d . . . . .
C50 C 0.7599(4) -0.0069(6) -0.1843(3) 0.0432(18) Uani 1 1 d . . . . .
C51 C 0.8144(4) 0.0789(6) -0.1945(3) 0.0441(18) Uani 1 1 d . . . . .
C52 C 0.7763(4) 0.1612(6) -0.2302(2) 0.0401(17) Uani 1 1 d . . . . .
C53 C 0.8011(4) 0.2673(6) -0.2281(3) 0.0453(18) Uani 1 1 d . . . . .
C54 C 0.8673(4) 0.2975(6) -0.1916(3) 0.0471(19) Uani 1 1 d . . . . .
C55 C 0.8594(4) 0.4043(6) -0.1734(3) 0.0486(19) Uani 1 1 d . . . . .
C56 C 0.8850(4) 0.4327(6) -0.1201(3) 0.0467(18) Uani 1 1 d . . . . .
C57 C 0.9173(4) 0.3538(6) -0.0831(3) 0.050(2) Uani 1 1 d . . . . .
C58 C 0.9261(4) 0.2484(6) -0.1010(3) 0.051(2) Uani 1 1 d . . . . .
C59 C 0.9010(4) 0.2187(6) -0.1569(3) 0.052(2) Uani 1 1 d . . . . .
C60 C 0.8744(4) 0.1070(6) -0.1591(3) 0.0482(19) Uani 1 1 d . . . . .
C61 C 0.6146(4) 0.5539(6) 0.0288(3) 0.0467(18) Uani 1 1 d . . . . .
C62 C 0.6980(5) 0.3873(6) 0.1078(3) 0.053(2) Uani 1 1 d . . . . .
C63 C 0.5183(5) -0.0542(6) -0.0765(3) 0.052(2) Uani 1 1 d . . . . .
C64 C 0.4432(4) 0.1150(6) -0.1575(3) 0.0463(19) Uani 1 1 d . . . . .
C65 C 0.4892(4) 0.3858(6) -0.2208(3) 0.0465(19) Uani 1 1 d . . . . .
C66 C 0.5855(5) 0.6183(6) -0.1278(3) 0.047(2) Uani 1 1 d . . . . .
C67 C 0.8050(5) 0.1201(6) 0.0989(3) 0.053(2) Uani 1 1 d . . . . .
C68 C 0.7194(4) -0.1132(6) 0.0022(3) 0.0411(17) Uani 1 1 d . . . . .
C69 C 0.8026(4) 0.5381(6) -0.2488(3) 0.050(2) Uani 1 1 d . . . . .
C70 C 0.8875(4) 0.6291(7) -0.0802(3) 0.053(2) Uani 1 1 d . . . . .
C71 C 0.9575(5) -0.0233(6) -0.0961(3) 0.057(2) Uani 1 1 d . . . . .
C72 C 0.7668(4) -0.1156(6) -0.2133(3) 0.0463(19) Uani 1 1 d . . . . .
C01 C 0.9143(5) -0.1091(12) -0.3446(6) 0.140(6) Uani 1 1 d G U . . .
C02 C 0.9138(6) -0.0035(15) -0.3638(5) 0.196(9) Uani 1 1 d G . . . .
H02 H 0.8916 0.0127 -0.4001 0.235 Uiso 1 1 calc R U . . .
C03 C 0.9457(8) 0.0785(9) -0.3298(8) 0.173(7) Uani 1 1 d G U . . .
H03 H 0.9454 0.1507 -0.3429 0.208 Uiso 1 1 calc R U . . .
C04 C 0.9781(7) 0.0549(12) -0.2767(7) 0.185(8) Uani 1 1 d G U . . .
H04 H 0.9999 0.1110 -0.2535 0.222 Uiso 1 1 calc R U . . .
C05 C 0.9786(7) -0.0507(15) -0.2575(4) 0.233(11) Uani 1 1 d G U . . .
H05 H 1.0008 -0.0669 -0.2212 0.280 Uiso 1 1 calc R U . . .
C06 C 0.9467(7) -0.1327(9) -0.2914(7) 0.178(7) Uani 1 1 d G U . . .
H06 H 0.9471 -0.2049 -0.2783 0.214 Uiso 1 1 calc R U . . .
C07 C 0.8731(10) -0.2111(17) -0.3773(9) 0.220(8) Uani 1 1 d . U . . .
H07A H 0.8195 -0.2066 -0.3762 0.329 Uiso 1 1 calc R U . . .
H07B H 0.8924 -0.2785 -0.3600 0.329 Uiso 1 1 calc R U . . .
H07C H 0.8827 -0.2098 -0.4156 0.329 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
F1 C61 1.335(8) . ?
F2 C61 1.338(8) . ?
F3 C61 1.339(8) . ?
F4 C62 1.325(8) . ?
F5 C62 1.326(8) . ?
F6 C62 1.326(9) . ?
F7 C63 1.347(8) . ?
F8 C63 1.319(8) . ?
F9 C63 1.325(9) . ?
F10 C64 1.347(8) . ?
F11 C64 1.321(8) . ?
F12 C64 1.325(7) . ?
F13 C65 1.293(8) . ?
F14 C65 1.354(8) . ?
F15 C65 1.337(8) . ?
F16 C66 1.305(7) . ?
F17 C66 1.346(8) . ?
F18 C66 1.322(8) . ?
F19 C67 1.330(8) . ?
F20 C67 1.349(9) . ?
F21 C67 1.317(9) . ?
F22 C68 1.294(7) . ?
F23 C68 1.303(8) . ?
F24 C68 1.337(8) . ?
F25 C69 1.331(9) . ?
F26 C69 1.322(8) . ?
F27 C69 1.347(8) . ?
F28 C70 1.299(9) . ?
F29 C70 1.359(8) . ?
F30 C70 1.346(8) . ?
F31 C71 1.320(8) . ?
F32 C71 1.303(9) . ?
F33 C71 1.346(8) . ?
F34 C72 1.302(8) . ?
F35 C72 1.326(8) . ?
F36 C72 1.339(7) . ?
C1 C2 1.374(9) . ?
C1 C6 1.404(10) . ?
C1 C9 1.417(9) . ?
C2 C12 1.415(10) . ?
C2 C3 1.418(9) . ?
C3 C4 1.378(9) . ?
C3 C14 1.537(9) . ?
C4 C5 1.452(9) . ?
C4 C17 1.549(9) . ?
C5 C6 1.377(9) . ?
C5 C20 1.549(10) . ?
C6 C7 1.544(9) . ?
C7 C61 1.513(10) . ?
C7 C22 1.532(11) . ?
C7 C8 1.610(9) . ?
C8 C24 1.485(10) . ?
C8 C9 1.536(9) . ?
C8 C62 1.549(10) . ?
C9 C10 1.378(10) . ?
C10 C11 1.464(9) . ?
C10 C26 1.526(10) . ?
C11 C12 1.377(9) . ?
C11 C29 1.533(10) . ?
C12 C13 1.556(9) . ?
C13 C31 1.497(10) . ?
C13 C63 1.527(10) . ?
C13 C14 1.609(9) . ?
C14 C15 1.519(10) . ?
C14 C64 1.528(10) . ?
C15 C16 1.363(10) . ?
C15 C32 1.424(10) . ?
C16 C35 1.429(10) . ?
C16 C17 1.550(10) . ?
C17 C18 1.515(10) . ?
C17 C65 1.568(9) . ?
C18 C19 1.333(9) . ?
C18 C36 1.483(10) . ?
C19 C39 1.430(10) . ?
C19 C20 1.542(9) . ?
C20 C21 1.533(9) . ?
C20 C66 1.564(9) . ?
C21 C22 1.365(9) . ?
C21 C40 1.439(10) . ?
C22 C23 1.470(10) . ?
C23 C42 1.366(10) . ?
C23 C24 1.419(10) . ?
C24 C25 1.386(10) . ?
C25 C44 1.424(10) . ?
C25 C26 1.568(10) . ?
C26 C27 1.535(10) . ?
C26 C67 1.537(9) . ?
C27 C28 1.381(10) . ?
C27 C45 1.442(11) . ?
C28 C48 1.446(10) . ?
C28 C29 1.502(10) . ?
C29 C30 1.549(9) . ?
C29 C68 1.595(9) . ?
C30 C31 1.349(9) . ?
C30 C49 1.456(10) . ?
C31 C32 1.455(9) . ?
C32 C33 1.361(10) . ?
C33 C34 1.427(9) . ?
C33 C50 1.524(10) . ?
C34 C35 1.406(10) . ?
C34 C52 1.421(10) . ?
C35 C36 1.402(10) . ?
C36 C37 1.367(10) . ?
C37 C53 1.416(10) . ?
C37 C38 1.543(10) . ?
C38 C39 1.505(10) . ?
C38 C69 1.525(10) . ?
C38 C55 1.565(9) . ?
C39 C40 1.354(9) . ?
C40 C41 1.516(10) . ?
C41 C42 1.530(10) . ?
C41 C70 1.543(10) . ?
C41 C56 1.550(10) . ?
C42 C43 1.408(10) . ?
C43 C44 1.400(10) . ?
C43 C57 1.432(11) . ?
C44 C45 1.423(10) . ?
C45 C46 1.362(10) . ?
C46 C58 1.442(10) . ?
C46 C47 1.543(10) . ?
C47 C48 1.492(10) . ?
C47 C71 1.521(11) . ?
C47 C60 1.554(9) . ?
C48 C49 1.349(9) . ?
C49 C50 1.529(9) . ?
C50 C51 1.496(10) . ?
C50 C72 1.537(10) . ?
C51 C60 1.345(9) . ?
C51 C52 1.457(9) . ?
C52 C53 1.388(10) . ?
C53 C54 1.448(9) . ?
C54 C59 1.383(10) . ?
C54 C55 1.410(10) . ?
C55 C56 1.376(9) . ?
C56 C57 1.407(10) . ?
C57 C58 1.393(10) . ?
C58 C59 1.437(9) . ?
C59 C60 1.463(10) . ?
C01 C02 1.3900 . ?
C01 C06 1.3900 . ?
C01 C07 1.624(18) . ?
C02 C03 1.3900 . ?
C03 C04 1.3900 . ?
C04 C05 1.3900 . ?
C05 C06 1.3900 . ?

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 119.0(6) . . ?
C2 C1 C9 120.7(7) . . ?
C6 C1 C9 111.9(6) . . ?
C1 C2 C12 119.1(6) . . ?
C1 C2 C3 120.7(7) . . ?
C12 C2 C3 111.5(6) . . ?
C4 C3 C2 118.9(6) . . ?
C4 C3 C14 127.2(6) . . ?
C2 C3 C14 108.4(6) . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 C17 117.7(6) . . ?
C5 C4 C17 120.7(6) . . ?
C6 C5 C4 118.2(6) . . ?
C6 C5 C20 118.9(6) . . ?
C4 C5 C20 120.3(6) . . ?
C5 C6 C1 120.8(6) . . ?
C5 C6 C7 124.8(6) . . ?
C1 C6 C7 108.9(5) . . ?
C61 C7 C22 112.3(6) . . ?
C61 C7 C6 110.9(6) . . ?
C22 C7 C6 107.3(6) . . ?
C61 C7 C8 118.9(6) . . ?
C22 C7 C8 103.7(6) . . ?
C6 C7 C8 102.7(5) . . ?
C24 C8 C9 106.4(6) . . ?
C24 C8 C62 109.8(6) . . ?
C9 C8 C62 111.8(6) . . ?
C24 C8 C7 104.6(6) . . ?
C9 C8 C7 104.7(5) . . ?
C62 C8 C7 118.7(6) . . ?
C10 C9 C1 119.2(6) . . ?
C10 C9 C8 126.9(6) . . ?
C1 C9 C8 107.7(6) . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 C26 118.4(6) . . ?
C11 C10 C26 120.9(6) . . ?
C12 C11 C10 118.2(7) . . ?
C12 C11 C29 119.5(6) . . ?
C10 C11 C29 119.8(6) . . ?
C11 C12 C2 120.5(6) . . ?
C11 C12 C13 124.6(6) . . ?
C2 C12 C13 108.6(5) . . ?
C31 C13 C63 112.6(6) . . ?
C31 C13 C12 106.8(6) . . ?
C63 C13 C12 110.9(5) . . ?
C31 C13 C14 104.7(5) . . ?
C63 C13 C14 118.0(6) . . ?
C12 C13 C14 102.9(5) . . ?
C15 C14 C64 110.9(5) . . ?
C15 C14 C3 105.3(5) . . ?
C64 C14 C3 112.0(5) . . ?
C15 C14 C13 103.5(5) . . ?
C64 C14 C13 119.5(6) . . ?
C3 C14 C13 104.5(5) . . ?
C16 C15 C32 122.0(7) . . ?
C16 C15 C14 121.1(7) . . ?
C32 C15 C14 111.0(6) . . ?
C15 C16 C35 118.0(7) . . ?
C15 C16 C17 124.4(7) . . ?
C35 C16 C17 109.8(6) . . ?
C18 C17 C4 110.1(5) . . ?
C18 C17 C16 100.7(6) . . ?
C4 C17 C16 108.5(5) . . ?
C18 C17 C65 110.7(6) . . ?
C4 C17 C65 109.9(6) . . ?
C16 C17 C65 116.6(5) . . ?
C19 C18 C36 118.3(7) . . ?
C19 C18 C17 124.3(7) . . ?
C36 C18 C17 110.0(6) . . ?
C18 C19 C39 123.1(7) . . ?
C18 C19 C20 122.8(7) . . ?
C39 C19 C20 109.7(6) . . ?
C21 C20 C19 98.8(5) . . ?
C21 C20 C5 109.3(5) . . ?
C19 C20 C5 109.4(5) . . ?
C21 C20 C66 112.3(5) . . ?
C19 C20 C66 109.9(5) . . ?
C5 C20 C66 115.8(6) . . ?
C22 C21 C40 120.2(6) . . ?
C22 C21 C20 123.8(7) . . ?
C40 C21 C20 110.0(6) . . ?
C21 C22 C23 119.6(7) . . ?
C21 C22 C7 121.0(6) . . ?
C23 C22 C7 109.4(6) . . ?
C42 C23 C24 122.1(7) . . ?
C42 C23 C22 119.7(7) . . ?
C24 C23 C22 108.7(7) . . ?
C25 C24 C23 119.1(7) . . ?
C25 C24 C8 121.5(7) . . ?
C23 C24 C8 112.4(6) . . ?
C24 C25 C44 119.1(7) . . ?
C24 C25 C26 123.4(7) . . ?
C44 C25 C26 110.6(6) . . ?
C10 C26 C27 110.0(5) . . ?
C10 C26 C67 113.4(6) . . ?
C27 C26 C67 110.8(6) . . ?
C10 C26 C25 107.6(6) . . ?
C27 C26 C25 97.9(6) . . ?
C67 C26 C25 116.0(6) . . ?
C28 C27 C45 118.6(7) . . ?
C28 C27 C26 121.6(7) . . ?
C45 C27 C26 113.1(6) . . ?
C27 C28 C48 120.7(7) . . ?
C27 C28 C29 123.4(7) . . ?
C48 C28 C29 111.2(6) . . ?
C28 C29 C11 110.7(6) . . ?
C28 C29 C30 99.7(6) . . ?
C11 C29 C30 108.9(5) . . ?
C28 C29 C68 108.6(5) . . ?
C11 C29 C68 115.2(6) . . ?
C30 C29 C68 112.7(5) . . ?
C31 C30 C49 121.8(6) . . ?
C31 C30 C29 123.4(7) . . ?
C49 C30 C29 108.1(6) . . ?
C30 C31 C32 117.8(6) . . ?
C30 C31 C13 122.8(6) . . ?
C32 C31 C13 110.5(6) . . ?
C33 C32 C15 120.5(7) . . ?
C33 C32 C31 121.7(6) . . ?
C15 C32 C31 108.9(6) . . ?
C32 C33 C34 119.0(7) . . ?
C32 C33 C50 124.4(6) . . ?
C34 C33 C50 108.8(6) . . ?
C35 C34 C52 120.1(7) . . ?
C35 C34 C33 120.1(7) . . ?
C52 C34 C33 109.8(6) . . ?
C36 C35 C34 119.5(7) . . ?
C36 C35 C16 110.7(7) . . ?
C34 C35 C16 120.2(7) . . ?
C37 C36 C35 121.1(6) . . ?
C37 C36 C18 121.4(6) . . ?
C35 C36 C18 107.7(6) . . ?
C36 C37 C53 119.2(7) . . ?
C36 C37 C38 121.9(7) . . ?
C53 C37 C38 110.2(6) . . ?
C39 C38 C69 113.8(6) . . ?
C39 C38 C37 109.5(6) . . ?
C69 C38 C37 109.6(5) . . ?
C39 C38 C55 109.0(5) . . ?
C69 C38 C55 114.1(6) . . ?
C37 C38 C55 99.9(6) . . ?
C40 C39 C19 110.2(7) . . ?
C40 C39 C38 124.6(7) . . ?
C19 C39 C38 121.6(6) . . ?
C39 C40 C21 109.8(7) . . ?
C39 C40 C41 123.8(7) . . ?
C21 C40 C41 122.6(6) . . ?
C40 C41 C42 107.8(6) . . ?
C40 C41 C70 112.3(6) . . ?
C42 C41 C70 110.3(6) . . ?
C40 C41 C56 108.7(5) . . ?
C42 C41 C56 101.0(6) . . ?
C70 C41 C56 115.9(7) . . ?
C23 C42 C43 119.1(7) . . ?
C23 C42 C41 123.8(7) . . ?
C43 C42 C41 109.8(7) . . ?
C44 C43 C42 120.0(8) . . ?
C44 C43 C57 120.5(7) . . ?
C42 C43 C57 109.2(6) . . ?
C43 C44 C45 119.6(7) . . ?
C43 C44 C25 120.4(7) . . ?
C45 C44 C25 110.7(7) . . ?
C46 C45 C44 120.9(7) . . ?
C46 C45 C27 122.9(6) . . ?
C44 C45 C27 106.6(7) . . ?
C45 C46 C58 119.5(7) . . ?
C45 C46 C47 121.5(7) . . ?
C58 C46 C47 110.9(6) . . ?
C48 C47 C71 114.2(6) . . ?
C48 C47 C46 109.7(6) . . ?
C71 C47 C46 110.2(5) . . ?
C48 C47 C60 107.4(5) . . ?
C71 C47 C60 113.9(6) . . ?
C46 C47 C60 100.5(6) . . ?
C49 C48 C28 108.6(7) . . ?
C49 C48 C47 125.1(6) . . ?
C28 C48 C47 122.3(6) . . ?
C48 C49 C30 111.0(6) . . ?
C48 C49 C50 123.2(7) . . ?
C30 C49 C50 122.1(6) . . ?
C51 C50 C33 102.4(5) . . ?
C51 C50 C49 107.9(6) . . ?
C33 C50 C49 106.6(6) . . ?
C51 C50 C72 116.5(6) . . ?
C33 C50 C72 110.6(5) . . ?
C49 C50 C72 112.0(6) . . ?
C60 C51 C52 119.0(7) . . ?
C60 C51 C50 124.8(6) . . ?
C52 C51 C50 109.1(6) . . ?
C53 C52 C34 118.5(6) . . ?
C53 C52 C51 121.0(6) . . ?
C34 C52 C51 107.9(6) . . ?
C52 C53 C37 121.3(7) . . ?
C52 C53 C54 120.3(6) . . ?
C37 C53 C54 109.3(6) . . ?
C59 C54 C55 121.4(6) . . ?
C59 C54 C53 117.5(7) . . ?
C55 C54 C53 109.1(6) . . ?
C56 C55 C54 120.4(7) . . ?
C56 C55 C38 121.4(6) . . ?
C54 C55 C38 109.9(6) . . ?
C55 C56 C57 119.8(7) . . ?
C55 C56 C41 123.7(6) . . ?
C57 C56 C41 108.5(6) . . ?
C58 C57 C56 120.1(7) . . ?
C58 C57 C43 118.5(7) . . ?
C56 C57 C43 110.0(7) . . ?
C57 C58 C59 120.5(7) . . ?
C57 C58 C46 120.8(7) . . ?
C59 C58 C46 108.2(6) . . ?
C54 C59 C58 117.8(7) . . ?
C54 C59 C60 121.8(6) . . ?
C58 C59 C60 109.7(6) . . ?
C51 C60 C59 120.2(7) . . ?
C51 C60 C47 122.8(7) . . ?
C59 C60 C47 108.8(6) . . ?
F1 C61 F2 107.4(5) . . ?
F1 C61 F3 106.2(6) . . ?
F2 C61 F3 106.1(6) . . ?
F1 C61 C7 112.9(6) . . ?
F2 C61 C7 113.2(6) . . ?
F3 C61 C7 110.6(5) . . ?
F4 C62 F5 106.6(6) . . ?
F4 C62 F6 107.6(6) . . ?
F5 C62 F6 107.9(7) . . ?
F4 C62 C8 112.0(6) . . ?
F5 C62 C8 110.4(6) . . ?
F6 C62 C8 112.2(6) . . ?
F8 C63 F9 108.6(6) . . ?
F8 C63 F7 106.8(6) . . ?
F9 C63 F7 106.8(6) . . ?
F8 C63 C13 112.5(6) . . ?
F9 C63 C13 112.3(6) . . ?
F7 C63 C13 109.6(6) . . ?
F11 C64 F12 108.6(6) . . ?
F11 C64 F10 107.2(6) . . ?
F12 C64 F10 104.9(5) . . ?
F11 C64 C14 112.7(5) . . ?
F12 C64 C14 110.8(6) . . ?
F10 C64 C14 112.3(6) . . ?
F13 C65 F15 107.9(6) . . ?
F13 C65 F14 109.2(6) . . ?
F15 C65 F14 106.1(6) . . ?
F13 C65 C17 115.1(6) . . ?
F15 C65 C17 108.7(6) . . ?
F14 C65 C17 109.5(6) . . ?
F16 C66 F18 109.9(6) . . ?
F16 C66 F17 105.8(6) . . ?
F18 C66 F17 107.2(5) . . ?
F16 C66 C20 112.3(5) . . ?
F18 C66 C20 111.6(6) . . ?
F17 C66 C20 109.8(6) . . ?
F21 C67 F19 106.9(6) . . ?
F21 C67 F20 107.8(6) . . ?
F19 C67 F20 105.8(6) . . ?
F21 C67 C26 113.5(6) . . ?
F19 C67 C26 111.5(6) . . ?
F20 C67 C26 111.0(6) . . ?
F22 C68 F23 110.9(6) . . ?
F22 C68 F24 106.9(6) . . ?
F23 C68 F24 106.2(5) . . ?
F22 C68 C29 112.5(5) . . ?
F23 C68 C29 110.4(6) . . ?
F24 C68 C29 109.6(5) . . ?
F26 C69 F25 108.6(6) . . ?
F26 C69 F27 107.1(6) . . ?
F25 C69 F27 106.9(6) . . ?
F26 C69 C38 112.5(6) . . ?
F25 C69 C38 112.1(6) . . ?
F27 C69 C38 109.5(6) . . ?
F28 C70 F30 109.3(7) . . ?
F28 C70 F29 108.3(6) . . ?
F30 C70 F29 106.1(6) . . ?
F28 C70 C41 111.9(7) . . ?
F30 C70 C41 111.5(6) . . ?
F29 C70 C41 109.5(6) . . ?
F32 C71 F31 108.9(7) . . ?
F32 C71 F33 107.5(6) . . ?
F31 C71 F33 106.3(6) . . ?
F32 C71 C47 112.3(7) . . ?
F31 C71 C47 112.6(6) . . ?
F33 C71 C47 109.0(7) . . ?
F34 C72 F35 109.0(6) . . ?
F34 C72 F36 108.1(6) . . ?
F35 C72 F36 106.3(6) . . ?
F34 C72 C50 112.5(6) . . ?
F35 C72 C50 111.0(6) . . ?
F36 C72 C50 109.7(6) . . ?
C02 C01 C06 120.0 . . ?
C02 C01 C07 125.6(15) . . ?
C06 C01 C07 114.2(15) . . ?
C03 C02 C01 120.0 . . ?
C04 C03 C02 120.0 . . ?
C03 C04 C05 120.0 . . ?
C06 C05 C04 120.0 . . ?
C05 C06 C01 120.0 . . ?

_refine_diff_density_max         0.791
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.106



####################################################################### 
# 
# 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_60sbm4p7p1
_database_code_depnum_ccdc_archive 'CCDC 2061356'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov'
;Moscow State University
Russia
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-03-30 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         ?
_chemical_formula_sum            'C79.50 H4 F48'
_chemical_formula_weight         1870.83

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'
F F 0.0171 0.0103 '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'

_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                   12.4840(10)
_cell_length_b                   13.2980(10)
_cell_length_c                   20.898(2)
_cell_angle_alpha                102.010(10)
_cell_angle_beta                 90.670(10)
_cell_angle_gamma                115.740(10)
_cell_volume                     3036.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      4
_cell_measurement_theta_max      32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_F_000             1826
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.326
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8266
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  Pilatus2M
_diffrn_measurement_method       HPC
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44837
_diffrn_reflns_av_unetI/netI     0.1080
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         36.845
_diffrn_reflns_theta_full        29.450
_diffrn_measured_fraction_theta_max 0.731
_diffrn_measured_fraction_theta_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.731
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.731
_diffrn_reflns_point_group_measured_fraction_full 0.903
_reflns_number_total             14194
_reflns_number_gt                6826
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    fotoshop-CS6
_computing_publication_material  Word2007
_refine_special_details          ?
_vrf_PLAT029_60sbm4p7p1          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.903 Why?  
RESPONSE:The use of a square detector and the presence of shadowed
areas of the detector surface may be the reasons for low completeness.
;
_vrf_PLAT601_60sbm4p7p1          
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        108 Ang**3
RESPONSE: Apparently, a part of the solvent escaped from the structure
during the storage so that only 0.5 toluene molecule (per formula) remained. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14194
_refine_ls_number_parameters     1154
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2140
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

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
F1 F 0.9090(2) 0.3022(3) 0.37907(15) 0.0495(7) Uani 1 1 d . . . . .
F2 F 0.7965(3) 0.3361(3) 0.44768(13) 0.0490(7) Uani 1 1 d . . . . .
F3 F 0.7336(3) 0.1719(2) 0.38072(16) 0.0548(8) Uani 1 1 d . . . . .
F4 F 1.0042(2) 0.5407(3) 0.43876(14) 0.0458(7) Uani 1 1 d . . . . .
F5 F 0.8785(2) 0.5727(2) 0.49911(13) 0.0454(7) Uani 1 1 d . . . . .
F6 F 1.0217(2) 0.7118(2) 0.47077(14) 0.0495(7) Uani 1 1 d . . . . .
F7 F 1.1395(2) 0.7310(3) 0.36125(16) 0.0533(8) Uani 1 1 d . . . . .
F8 F 1.1255(3) 0.8876(3) 0.37305(18) 0.0619(9) Uani 1 1 d . . . . .
F9 F 1.1513(2) 0.8043(3) 0.27902(15) 0.0537(8) Uani 1 1 d . . . . .
F10 F 0.7083(3) 0.0462(2) 0.20615(16) 0.0531(8) Uani 1 1 d . . . . .
F11 F 0.8344(3) 0.1401(3) 0.14726(15) 0.0571(8) Uani 1 1 d . . . . .
F12 F 0.8788(3) 0.1815(3) 0.25164(16) 0.0560(8) Uani 1 1 d . . . . .
F13 F 0.3950(3) 0.0175(2) 0.31355(15) 0.0487(7) Uani 1 1 d . . . . .
F14 F 0.3197(3) 0.1189(3) 0.36836(16) 0.0556(8) Uani 1 1 d . . . . .
F15 F 0.4956(3) 0.1475(3) 0.39938(16) 0.0622(9) Uani 1 1 d . . . . .
F16 F 0.6402(3) 0.7050(2) 0.51519(13) 0.0485(7) Uani 1 1 d . . . . .
F17 F 0.8277(3) 0.7751(3) 0.50659(14) 0.0508(7) Uani 1 1 d . . . . .
F18 F 0.7291(3) 0.8648(2) 0.48656(15) 0.0522(8) Uani 1 1 d . . . . .
F19 F 0.8100(3) 0.9791(3) 0.37898(17) 0.0621(9) Uani 1 1 d . . . . .
F20 F 0.9703(3) 0.9713(3) 0.40595(18) 0.0655(9) Uani 1 1 d . . . . .
F21 F 0.9452(3) 1.0067(3) 0.31343(18) 0.0725(11) Uani 1 1 d . . . . .
F22 F 1.0936(2) 0.6467(3) 0.14788(15) 0.0467(7) Uani 1 1 d . . . . .
F23 F 0.9948(3) 0.6667(3) 0.07031(14) 0.0508(8) Uani 1 1 d . . . . .
F24 F 1.0769(2) 0.8018(2) 0.15679(15) 0.0500(8) Uani 1 1 d . . . . .
F25 F 0.8965(3) 0.2785(3) 0.07556(15) 0.0582(9) Uani 1 1 d . . . . .
F26 F 0.7971(3) 0.3059(3) 0.00327(14) 0.0546(8) Uani 1 1 d . . . . .
F27 F 0.9542(3) 0.4460(3) 0.05995(15) 0.0543(8) Uani 1 1 d . . . . .
F28 F 0.1480(2) 0.0480(3) 0.22984(15) 0.0534(8) Uani 1 1 d . . . . .
F29 F 0.1833(3) 0.0085(3) 0.12845(15) 0.0532(8) Uani 1 1 d . . . . .
F30 F 0.2889(2) -0.0003(2) 0.20717(15) 0.0507(8) Uani 1 1 d . . . . .
F31 F 0.1224(2) 0.2436(3) 0.28535(15) 0.0506(8) Uani 1 1 d . . . . .
F32 F 0.2006(2) 0.3675(3) 0.37772(14) 0.0517(8) Uani 1 1 d . . . . .
F33 F 0.1333(2) 0.4138(3) 0.29876(15) 0.0529(8) Uani 1 1 d . . . . .
F34 F 0.3896(3) 0.5541(3) 0.47777(14) 0.0485(7) Uani 1 1 d . . . . .
F35 F 0.4608(3) 0.7266(2) 0.46454(14) 0.0511(8) Uani 1 1 d . . . . .
F36 F 0.2950(2) 0.5985(3) 0.41024(14) 0.0507(8) Uani 1 1 d . . . . .
F37 F 0.8860(3) 0.9489(2) 0.18276(16) 0.0524(8) Uani 1 1 d . . . . .
F38 F 0.7355(3) 0.8527(3) 0.10765(15) 0.0542(8) Uani 1 1 d . . . . .
F39 F 0.8996(3) 0.8373(3) 0.09631(16) 0.0595(9) Uani 1 1 d . . . . .
F40 F 0.0749(2) 0.1462(3) 0.15528(15) 0.0524(8) Uani 1 1 d . . . . .
F41 F 0.1597(3) 0.1418(3) 0.06574(14) 0.0559(8) Uani 1 1 d . . . . .
F42 F 0.1365(3) 0.2902(3) 0.11022(16) 0.0545(8) Uani 1 1 d . . . . .
F43 F 0.3513(3) 0.7411(3) 0.21935(16) 0.0570(8) Uani 1 1 d . . . . .
F44 F 0.5186(3) 0.8811(3) 0.26698(17) 0.0574(8) Uani 1 1 d . . . . .
F45 F 0.3915(3) 0.7824(3) 0.32476(15) 0.0514(8) Uani 1 1 d . . . . .
F46 F 0.2555(3) 0.4367(3) 0.03383(15) 0.0591(8) Uani 1 1 d . . . . .
F47 F 0.3489(3) 0.6190(3) 0.07186(16) 0.0603(9) Uani 1 1 d . . . . .
F48 F 0.2062(3) 0.5157(3) 0.12189(15) 0.0581(9) Uani 1 1 d . . . . .
C1 C 0.8894(3) 0.5231(4) 0.3219(2) 0.0300(10) Uani 1 1 d . . . . .
C2 C 0.8369(4) 0.4079(4) 0.2980(2) 0.0299(10) Uani 1 1 d . . . . .
C3 C 0.7453(4) 0.3250(4) 0.3348(2) 0.0326(10) Uani 1 1 d . . . . .
C4 C 0.6717(4) 0.3882(4) 0.3655(2) 0.0295(10) Uani 1 1 d . . . . .
C5 C 0.7270(4) 0.5097(4) 0.3900(2) 0.0299(10) Uani 1 1 d . . . . .
C6 C 0.8623(4) 0.5818(4) 0.3868(2) 0.0309(10) Uani 1 1 d . . . . .
C7 C 0.8823(4) 0.6928(4) 0.3685(2) 0.0321(10) Uani 1 1 d . . . . .
C8 C 0.9599(4) 0.7171(4) 0.3131(2) 0.0321(10) Uani 1 1 d . . . . .
C9 C 0.9287(3) 0.5944(4) 0.2773(2) 0.0308(10) Uani 1 1 d . . . . .
C10 C 0.9003(3) 0.5519(4) 0.2100(2) 0.0305(10) Uani 1 1 d . . . . .
C11 C 0.8453(4) 0.4310(4) 0.1848(2) 0.0296(10) Uani 1 1 d . . . . .
C12 C 0.8222(4) 0.3620(4) 0.2301(2) 0.0291(10) Uani 1 1 d . . . . .
C13 C 0.7364(4) 0.2345(4) 0.2146(2) 0.0314(10) Uani 1 1 d . . . . .
C14 C 0.6706(4) 0.2301(4) 0.2754(2) 0.0306(10) Uani 1 1 d . . . . .
C15 C 0.5542(4) 0.1893(4) 0.2590(2) 0.0309(10) Uani 1 1 d . . . . .
C16 C 0.4735(4) 0.2143(4) 0.3057(2) 0.0323(10) Uani 1 1 d . . . . .
C17 C 0.5482(4) 0.3324(4) 0.3522(2) 0.0296(10) Uani 1 1 d . . . . .
C18 C 0.4795(4) 0.3928(4) 0.3598(2) 0.0317(10) Uani 1 1 d . . . . .
C19 C 0.5313(4) 0.5096(4) 0.3874(2) 0.0319(10) Uani 1 1 d . . . . .
C20 C 0.6555(4) 0.5670(4) 0.4014(2) 0.0303(10) Uani 1 1 d . . . . .
C21 C 0.6973(4) 0.6948(4) 0.4068(2) 0.0354(11) Uani 1 1 d . . . . .
C22 C 0.8086(4) 0.7414(4) 0.3727(2) 0.0340(11) Uani 1 1 d . . . . .
C23 C 0.8280(4) 0.8146(4) 0.3224(2) 0.0346(11) Uani 1 1 d . . . . .
C24 C 0.9011(4) 0.7690(4) 0.2758(3) 0.0367(11) Uani 1 1 d . . . . .
C25 C 0.8750(4) 0.7330(4) 0.2110(2) 0.0321(10) Uani 1 1 d . . . . .
C26 C 0.9014(4) 0.6368(4) 0.1687(2) 0.0337(11) Uani 1 1 d . . . . .
C27 C 0.7893(4) 0.5736(4) 0.1191(2) 0.0315(10) Uani 1 1 d . . . . .
C28 C 0.7353(4) 0.4569(4) 0.0944(2) 0.0337(11) Uani 1 1 d . . . . .
C29 C 0.7810(4) 0.3770(4) 0.1143(2) 0.0337(11) Uani 1 1 d . . . . .
C30 C 0.6606(4) 0.2711(4) 0.1150(2) 0.0337(11) Uani 1 1 d . . . . .
C31 C 0.6394(4) 0.2105(4) 0.1611(2) 0.0309(10) Uani 1 1 d . . . . .
C32 C 0.5259(4) 0.1715(4) 0.1875(2) 0.0342(11) Uani 1 1 d . . . . .
C33 C 0.4333(4) 0.1835(4) 0.1607(2) 0.0347(11) Uani 1 1 d . . . . .
C34 C 0.3286(4) 0.1865(4) 0.1982(2) 0.0383(11) Uani 1 1 d . . . . .
C35 C 0.3787(4) 0.2379(4) 0.2709(2) 0.0322(10) Uani 1 1 d . . . . .
C36 C 0.3775(4) 0.3324(4) 0.3079(2) 0.0344(11) Uani 1 1 d . . . . .
C37 C 0.3155(4) 0.3960(4) 0.2878(2) 0.0349(11) Uani 1 1 d . . . . .
C38 C 0.3908(4) 0.5256(4) 0.3118(2) 0.0353(11) Uani 1 1 d . . . . .
C39 C 0.4723(4) 0.5856(4) 0.3765(2) 0.0322(10) Uani 1 1 d . . . . .
C40 C 0.5875(4) 0.6900(4) 0.3685(2) 0.0349(11) Uani 1 1 d . . . . .
C41 C 0.5976(4) 0.7320(4) 0.3152(2) 0.0365(11) Uani 1 1 d . . . . .
C42 C 0.7102(4) 0.7822(4) 0.2859(2) 0.0360(11) Uani 1 1 d . . . . .
C43 C 0.6870(4) 0.7555(4) 0.2198(2) 0.0342(11) Uani 1 1 d . . . . .
C44 C 0.7782(4) 0.7480(4) 0.1741(2) 0.0371(11) Uani 1 1 d . . . . .
C45 C 0.7194(4) 0.6345(4) 0.1233(2) 0.0348(11) Uani 1 1 d . . . . .
C46 C 0.5984(4) 0.5775(4) 0.1055(2) 0.0363(11) Uani 1 1 d . . . . .
C47 C 0.5416(4) 0.4572(4) 0.0802(2) 0.0342(11) Uani 1 1 d . . . . .
C48 C 0.6110(4) 0.3981(4) 0.0752(2) 0.0342(11) Uani 1 1 d . . . . .
C49 C 0.5653(4) 0.2883(4) 0.0890(2) 0.0333(11) Uani 1 1 d . . . . .
C50 C 0.4529(4) 0.2442(4) 0.1110(2) 0.0333(10) Uani 1 1 d . . . . .
C51 C 0.3800(4) 0.3039(4) 0.1152(2) 0.0343(11) Uani 1 1 d . . . . .
C52 C 0.2887(4) 0.2667(4) 0.1652(2) 0.0368(11) Uani 1 1 d . . . . .
C53 C 0.3060(4) 0.3775(4) 0.2132(2) 0.0343(11) Uani 1 1 d . . . . .
C54 C 0.3534(4) 0.4813(4) 0.1981(2) 0.0365(11) Uani 1 1 d . . . . .
C55 C 0.4063(4) 0.5738(4) 0.2600(2) 0.0360(11) Uani 1 1 d . . . . .
C56 C 0.4951(4) 0.6931(4) 0.2612(2) 0.0362(11) Uani 1 1 d . . . . .
C57 C 0.5598(4) 0.6916(4) 0.1997(2) 0.0359(11) Uani 1 1 d . . . . .
C58 C 0.5146(4) 0.6094(4) 0.1443(2) 0.0354(11) Uani 1 1 d . . . . .
C59 C 0.3922(4) 0.5036(5) 0.1326(2) 0.0407(12) Uani 1 1 d . . . . .
C60 C 0.4225(4) 0.4070(5) 0.0996(2) 0.0372(11) Uani 1 1 d . . . . .
C61 C 0.7970(4) 0.2832(4) 0.3863(2) 0.0351(11) Uani 1 1 d . . . . .
C62 C 0.9433(4) 0.6019(4) 0.4501(2) 0.0381(11) Uani 1 1 d . . . . .
C63 C 1.0968(4) 0.7870(4) 0.3325(3) 0.0395(12) Uani 1 1 d . . . . .
C64 C 0.7912(4) 0.1494(4) 0.2046(2) 0.0386(11) Uani 1 1 d . . . . .
C65 C 0.4192(4) 0.1222(4) 0.3465(2) 0.0368(11) Uani 1 1 d . . . . .
C66 C 0.7240(4) 0.7617(4) 0.4800(2) 0.0418(12) Uani 1 1 d . . . . .
C67 C 0.8905(5) 0.9464(4) 0.3560(3) 0.0449(13) Uani 1 1 d . . . . .
C68 C 1.0189(4) 0.6880(5) 0.1356(3) 0.0419(12) Uani 1 1 d . . . . .
C69 C 0.8590(4) 0.3498(4) 0.0626(2) 0.0382(11) Uani 1 1 d . . . . .
C70 C 0.2335(4) 0.0587(5) 0.1906(3) 0.0474(13) Uani 1 1 d . . . . .
C71 C 0.1898(4) 0.3554(5) 0.3129(3) 0.0433(12) Uani 1 1 d . . . . .
C72 C 0.4029(4) 0.6154(4) 0.4331(2) 0.0414(12) Uani 1 1 d . . . . .
C73 C 0.8274(5) 0.8500(5) 0.1403(3) 0.0463(13) Uani 1 1 d . . . . .
C74 C 0.1613(4) 0.2065(5) 0.1235(3) 0.0460(13) Uani 1 1 d . . . . .
C75 C 0.4383(5) 0.7765(5) 0.2686(3) 0.0440(13) Uani 1 1 d . . . . .
C76 C 0.2988(5) 0.5187(5) 0.0894(3) 0.0498(14) Uani 1 1 d . . . . .
C01 C 0.5354(9) 0.0581(8) -0.0452(5) 0.118(3) Uani 1 1 d D U . . .
C02 C 0.6006(10) 0.0176(8) -0.0099(5) 0.133(5) Uani 1 1 d D U . . .
H02 H 0.6774 0.0392 -0.0247 0.160 Uiso 1 1 calc R U . . .
C03 C 0.5914(11) -0.0430(11) 0.0391(6) 0.292(15) Uani 1 1 d . . . . .
H03 H 0.6431 -0.0653 0.0598 0.350 Uiso 1 1 calc R U . . .
C04 C 0.5422(19) 0.1279(18) -0.0936(9) 0.155(9) Uani 0.5 1 d D U P . .
H04A H 0.6035 0.2071 -0.0761 0.232 Uiso 0.5 1 calc R U P . .
H04B H 0.4645 0.1275 -0.1013 0.232 Uiso 0.5 1 calc R U P . .
H04C H 0.5632 0.0951 -0.1351 0.232 Uiso 0.5 1 calc R U P . .


_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
F1 C61 1.325(5) . ?
F2 C61 1.330(5) . ?
F3 C61 1.318(5) . ?
F4 C62 1.326(5) . ?
F5 C62 1.328(5) . ?
F6 C62 1.329(5) . ?
F7 C63 1.312(6) . ?
F8 C63 1.320(6) . ?
F9 C63 1.325(5) . ?
F10 C64 1.320(6) . ?
F11 C64 1.323(5) . ?
F12 C64 1.319(6) . ?
F13 C65 1.317(5) . ?
F14 C65 1.315(5) . ?
F15 C65 1.337(6) . ?
F16 C66 1.330(5) . ?
F17 C66 1.327(6) . ?
F18 C66 1.322(6) . ?
F19 C67 1.316(6) . ?
F20 C67 1.318(6) . ?
F21 C67 1.318(6) . ?
F22 C68 1.317(6) . ?
F23 C68 1.337(6) . ?
F24 C68 1.331(6) . ?
F25 C69 1.298(6) . ?
F26 C69 1.326(5) . ?
F27 C69 1.327(6) . ?
F28 C70 1.330(6) . ?
F29 C70 1.334(6) . ?
F30 C70 1.340(6) . ?
F31 C71 1.340(6) . ?
F32 C71 1.329(6) . ?
F33 C71 1.325(6) . ?
F34 C72 1.330(6) . ?
F35 C72 1.340(6) . ?
F36 C72 1.330(6) . ?
F37 C73 1.309(6) . ?
F38 C73 1.347(6) . ?
F39 C73 1.332(5) . ?
F40 C74 1.318(6) . ?
F41 C74 1.322(6) . ?
F42 C74 1.356(6) . ?
F43 C75 1.337(6) . ?
F44 C75 1.323(6) . ?
F45 C75 1.321(5) . ?
F46 C76 1.332(6) . ?
F47 C76 1.337(7) . ?
F48 C76 1.338(6) . ?
C1 C2 1.352(6) . ?
C1 C9 1.409(6) . ?
C1 C6 1.537(6) . ?
C2 C12 1.398(6) . ?
C2 C3 1.548(6) . ?
C3 C14 1.518(6) . ?
C3 C4 1.556(6) . ?
C3 C61 1.559(7) . ?
C4 C17 1.384(6) . ?
C4 C5 1.424(6) . ?
C5 C20 1.397(6) . ?
C5 C6 1.549(6) . ?
C6 C7 1.518(7) . ?
C6 C62 1.559(7) . ?
C7 C22 1.330(6) . ?
C7 C8 1.516(6) . ?
C8 C24 1.507(7) . ?
C8 C9 1.518(6) . ?
C8 C63 1.547(6) . ?
C9 C10 1.380(6) . ?
C10 C11 1.419(6) . ?
C10 C26 1.553(7) . ?
C11 C12 1.399(6) . ?
C11 C29 1.537(6) . ?
C12 C13 1.521(6) . ?
C13 C31 1.517(6) . ?
C13 C14 1.518(6) . ?
C13 C64 1.539(6) . ?
C14 C15 1.323(6) . ?
C15 C32 1.478(7) . ?
C15 C16 1.502(6) . ?
C16 C17 1.533(6) . ?
C16 C65 1.551(7) . ?
C16 C35 1.558(6) . ?
C17 C18 1.398(6) . ?
C18 C19 1.381(6) . ?
C18 C36 1.469(6) . ?
C19 C20 1.393(6) . ?
C19 C39 1.535(6) . ?
C20 C21 1.524(7) . ?
C21 C22 1.510(6) . ?
C21 C66 1.551(7) . ?
C21 C40 1.549(7) . ?
C22 C23 1.529(7) . ?
C23 C42 1.489(7) . ?
C23 C24 1.550(6) . ?
C23 C67 1.568(7) . ?
C24 C25 1.325(7) . ?
C25 C44 1.532(7) . ?
C25 C26 1.560(6) . ?
C26 C27 1.523(6) . ?
C26 C68 1.564(6) . ?
C27 C28 1.371(7) . ?
C27 C45 1.418(6) . ?
C28 C48 1.407(6) . ?
C28 C29 1.527(7) . ?
C29 C30 1.554(7) . ?
C29 C69 1.555(6) . ?
C30 C31 1.339(7) . ?
C30 C49 1.426(6) . ?
C31 C32 1.442(6) . ?
C32 C33 1.362(7) . ?
C33 C50 1.406(7) . ?
C33 C34 1.542(6) . ?
C34 C35 1.530(7) . ?
C34 C70 1.566(7) . ?
C34 C52 1.620(7) . ?
C35 C36 1.338(6) . ?
C36 C37 1.484(7) . ?
C37 C53 1.522(7) . ?
C37 C38 1.525(7) . ?
C37 C71 1.559(6) . ?
C38 C55 1.345(7) . ?
C38 C39 1.521(7) . ?
C39 C40 1.547(6) . ?
C39 C72 1.560(6) . ?
C40 C41 1.331(7) . ?
C41 C42 1.473(6) . ?
C41 C56 1.526(7) . ?
C42 C43 1.348(7) . ?
C43 C57 1.444(7) . ?
C43 C44 1.517(6) . ?
C44 C45 1.515(7) . ?
C44 C73 1.549(7) . ?
C45 C46 1.368(6) . ?
C46 C47 1.412(7) . ?
C46 C58 1.481(6) . ?
C47 C48 1.392(6) . ?
C47 C60 1.443(6) . ?
C48 C49 1.414(7) . ?
C49 C50 1.391(6) . ?
C50 C51 1.438(6) . ?
C51 C60 1.352(7) . ?
C51 C52 1.545(6) . ?
C52 C53 1.526(7) . ?
C52 C74 1.582(6) . ?
C53 C54 1.354(7) . ?
C54 C55 1.494(7) . ?
C54 C59 1.502(7) . ?
C55 C56 1.483(7) . ?
C56 C57 1.527(6) . ?
C56 C75 1.540(7) . ?
C57 C58 1.333(7) . ?
C58 C59 1.535(7) . ?
C59 C60 1.526(7) . ?
C59 C76 1.572(7) . ?
C01 C02 1.424(8) . ?
C01 C04 1.488(10) . ?
C01 C03 1.517(9) 2_655 ?
C02 C03 1.406(17) . ?
C03 C01 1.517(9) 2_655 ?

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 C9 118.7(4) . . ?
C2 C1 C6 123.1(4) . . ?
C9 C1 C6 113.0(4) . . ?
C1 C2 C12 119.8(4) . . ?
C1 C2 C3 122.0(4) . . ?
C12 C2 C3 113.0(4) . . ?
C14 C3 C2 98.2(3) . . ?
C14 C3 C4 109.4(3) . . ?
C2 C3 C4 105.1(4) . . ?
C14 C3 C61 113.6(4) . . ?
C2 C3 C61 116.6(4) . . ?
C4 C3 C61 112.7(4) . . ?
C17 C4 C5 117.7(4) . . ?
C17 C4 C3 118.8(4) . . ?
C5 C4 C3 120.9(4) . . ?
C20 C5 C4 119.4(4) . . ?
C20 C5 C6 118.2(4) . . ?
C4 C5 C6 120.5(4) . . ?
C7 C6 C1 98.0(3) . . ?
C7 C6 C5 109.4(3) . . ?
C1 C6 C5 105.4(3) . . ?
C7 C6 C62 112.9(4) . . ?
C1 C6 C62 116.2(4) . . ?
C5 C6 C62 113.7(4) . . ?
C22 C7 C8 113.1(4) . . ?
C22 C7 C6 127.6(4) . . ?
C8 C7 C6 112.9(4) . . ?
C24 C8 C7 101.2(3) . . ?
C24 C8 C9 111.2(4) . . ?
C7 C8 C9 99.1(3) . . ?
C24 C8 C63 116.4(4) . . ?
C7 C8 C63 117.1(4) . . ?
C9 C8 C63 110.4(3) . . ?
C10 C9 C1 122.3(4) . . ?
C10 C9 C8 124.6(4) . . ?
C1 C9 C8 109.2(4) . . ?
C9 C10 C11 118.3(4) . . ?
C9 C10 C26 117.0(4) . . ?
C11 C10 C26 122.9(4) . . ?
C12 C11 C10 117.7(4) . . ?
C12 C11 C29 119.2(4) . . ?
C10 C11 C29 120.8(4) . . ?
C2 C12 C11 121.8(4) . . ?
C2 C12 C13 109.6(4) . . ?
C11 C12 C13 124.4(4) . . ?
C31 C13 C14 101.8(3) . . ?
C31 C13 C12 108.3(4) . . ?
C14 C13 C12 99.8(3) . . ?
C31 C13 C64 115.5(4) . . ?
C14 C13 C64 111.7(4) . . ?
C12 C13 C64 117.5(3) . . ?
C15 C14 C3 126.4(4) . . ?
C15 C14 C13 111.0(4) . . ?
C3 C14 C13 112.8(4) . . ?
C14 C15 C32 111.2(4) . . ?
C14 C15 C16 122.5(4) . . ?
C32 C15 C16 119.6(4) . . ?
C15 C16 C17 107.6(3) . . ?
C15 C16 C65 112.1(4) . . ?
C17 C16 C65 109.7(4) . . ?
C15 C16 C35 112.2(4) . . ?
C17 C16 C35 100.6(4) . . ?
C65 C16 C35 113.7(3) . . ?
C4 C17 C18 121.6(4) . . ?
C4 C17 C16 126.4(4) . . ?
C18 C17 C16 108.3(4) . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 C36 124.5(4) . . ?
C17 C18 C36 107.5(4) . . ?
C18 C19 C20 117.8(4) . . ?
C18 C19 C39 122.3(4) . . ?
C20 C19 C39 114.7(4) . . ?
C19 C20 C5 122.1(4) . . ?
C19 C20 C21 109.2(4) . . ?
C5 C20 C21 125.6(4) . . ?
C22 C21 C20 109.6(3) . . ?
C22 C21 C66 109.6(4) . . ?
C20 C21 C66 110.8(4) . . ?
C22 C21 C40 111.8(4) . . ?
C20 C21 C40 99.8(4) . . ?
C66 C21 C40 114.7(4) . . ?
C7 C22 C21 120.1(4) . . ?
C7 C22 C23 111.5(4) . . ?
C21 C22 C23 125.4(4) . . ?
C42 C23 C22 108.9(4) . . ?
C42 C23 C24 108.9(4) . . ?
C22 C23 C24 100.0(4) . . ?
C42 C23 C67 110.4(4) . . ?
C22 C23 C67 111.8(4) . . ?
C24 C23 C67 116.4(4) . . ?
C25 C24 C8 120.4(4) . . ?
C25 C24 C23 124.3(4) . . ?
C8 C24 C23 108.9(4) . . ?
C24 C25 C44 122.1(4) . . ?
C24 C25 C26 123.6(4) . . ?
C44 C25 C26 110.8(4) . . ?
C27 C26 C10 107.1(4) . . ?
C27 C26 C25 100.4(3) . . ?
C10 C26 C25 110.6(4) . . ?
C27 C26 C68 112.9(4) . . ?
C10 C26 C68 113.3(4) . . ?
C25 C26 C68 111.7(4) . . ?
C28 C27 C45 119.3(4) . . ?
C28 C27 C26 123.5(4) . . ?
C45 C27 C26 111.9(4) . . ?
C27 C28 C48 120.1(4) . . ?
C27 C28 C29 123.3(4) . . ?
C48 C28 C29 110.6(4) . . ?
C28 C29 C11 108.7(4) . . ?
C28 C29 C30 100.5(4) . . ?
C11 C29 C30 109.1(4) . . ?
C28 C29 C69 110.3(4) . . ?
C11 C29 C69 114.3(4) . . ?
C30 C29 C69 113.0(4) . . ?
C31 C30 C49 118.4(4) . . ?
C31 C30 C29 123.9(4) . . ?
C49 C30 C29 108.7(4) . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 C13 121.9(4) . . ?
C32 C31 C13 108.7(4) . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 C15 123.5(4) . . ?
C31 C32 C15 105.8(4) . . ?
C32 C33 C50 119.1(4) . . ?
C32 C33 C34 123.8(4) . . ?
C50 C33 C34 111.3(4) . . ?
C35 C34 C33 106.5(4) . . ?
C35 C34 C70 108.3(4) . . ?
C33 C34 C70 106.9(4) . . ?
C35 C34 C52 113.8(4) . . ?
C33 C34 C52 103.7(4) . . ?
C70 C34 C52 116.8(4) . . ?
C36 C35 C34 125.1(4) . . ?
C36 C35 C16 108.1(4) . . ?
C34 C35 C16 124.0(4) . . ?
C35 C36 C18 111.3(4) . . ?
C35 C36 C37 125.7(4) . . ?
C18 C36 C37 119.2(4) . . ?
C36 C37 C53 109.1(4) . . ?
C36 C37 C38 111.3(4) . . ?
C53 C37 C38 103.1(4) . . ?
C36 C37 C71 110.0(4) . . ?
C53 C37 C71 111.5(4) . . ?
C38 C37 C71 111.6(4) . . ?
C55 C38 C39 122.4(4) . . ?
C55 C38 C37 109.0(4) . . ?
C39 C38 C37 125.1(4) . . ?
C38 C39 C19 106.8(4) . . ?
C38 C39 C40 111.2(4) . . ?
C19 C39 C40 97.2(3) . . ?
C38 C39 C72 111.0(4) . . ?
C19 C39 C72 116.1(4) . . ?
C40 C39 C72 113.6(4) . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 C21 121.6(4) . . ?
C39 C40 C21 110.0(4) . . ?
C40 C41 C42 124.1(4) . . ?
C40 C41 C56 124.2(4) . . ?
C42 C41 C56 107.3(4) . . ?
C43 C42 C41 109.7(4) . . ?
C43 C42 C23 124.8(4) . . ?
C41 C42 C23 121.5(4) . . ?
C42 C43 C57 110.7(4) . . ?
C42 C43 C44 122.7(4) . . ?
C57 C43 C44 122.0(4) . . ?
C45 C44 C43 108.5(4) . . ?
C45 C44 C25 101.3(4) . . ?
C43 C44 C25 109.9(4) . . ?
C45 C44 C73 110.8(4) . . ?
C43 C44 C73 111.6(4) . . ?
C25 C44 C73 114.2(4) . . ?
C46 C45 C27 120.7(4) . . ?
C46 C45 C44 122.3(4) . . ?
C27 C45 C44 111.6(4) . . ?
C45 C46 C47 120.4(4) . . ?
C45 C46 C58 121.6(4) . . ?
C47 C46 C58 108.0(4) . . ?
C48 C47 C46 118.6(4) . . ?
C48 C47 C60 120.4(4) . . ?
C46 C47 C60 110.8(4) . . ?
C47 C48 C28 120.8(4) . . ?
C47 C48 C49 120.1(4) . . ?
C28 C48 C49 109.4(4) . . ?
C50 C49 C48 118.5(4) . . ?
C50 C49 C30 121.4(4) . . ?
C48 C49 C30 110.0(4) . . ?
C49 C50 C33 119.4(4) . . ?
C49 C50 C51 121.5(4) . . ?
C33 C50 C51 110.5(4) . . ?
C60 C51 C50 119.6(4) . . ?
C60 C51 C52 124.3(4) . . ?
C50 C51 C52 110.6(4) . . ?
C53 C52 C51 105.8(4) . . ?
C53 C52 C74 110.6(4) . . ?
C51 C52 C74 105.5(4) . . ?
C53 C52 C34 113.5(4) . . ?
C51 C52 C34 103.1(3) . . ?
C74 C52 C34 117.0(4) . . ?
C54 C53 C37 108.6(4) . . ?
C54 C53 C52 123.5(4) . . ?
C37 C53 C52 124.7(4) . . ?
C53 C54 C55 109.4(4) . . ?
C53 C54 C59 125.7(4) . . ?
C55 C54 C59 121.0(4) . . ?
C38 C55 C56 124.5(4) . . ?
C38 C55 C54 109.2(4) . . ?
C56 C55 C54 123.4(4) . . ?
C55 C56 C41 109.3(4) . . ?
C55 C56 C57 108.7(4) . . ?
C41 C56 C57 101.0(3) . . ?
C55 C56 C75 112.5(4) . . ?
C41 C56 C75 112.2(4) . . ?
C57 C56 C75 112.6(4) . . ?
C58 C57 C43 122.2(4) . . ?
C58 C57 C56 124.0(4) . . ?
C43 C57 C56 108.3(4) . . ?
C57 C58 C46 118.0(4) . . ?
C57 C58 C59 125.8(4) . . ?
C46 C58 C59 108.3(4) . . ?
C54 C59 C60 106.7(4) . . ?
C54 C59 C58 108.7(4) . . ?
C60 C59 C58 102.3(4) . . ?
C54 C59 C76 113.4(4) . . ?
C60 C59 C76 114.0(4) . . ?
C58 C59 C76 111.0(4) . . ?
C51 C60 C47 119.7(4) . . ?
C51 C60 C59 123.8(4) . . ?
C47 C60 C59 108.7(4) . . ?
F3 C61 F1 107.2(4) . . ?
F3 C61 F2 107.5(4) . . ?
F1 C61 F2 107.1(4) . . ?
F3 C61 C3 111.1(4) . . ?
F1 C61 C3 112.0(4) . . ?
F2 C61 C3 111.7(4) . . ?
F4 C62 F6 107.8(4) . . ?
F4 C62 F5 108.4(4) . . ?
F6 C62 F5 107.2(4) . . ?
F4 C62 C6 110.8(4) . . ?
F6 C62 C6 111.2(4) . . ?
F5 C62 C6 111.2(4) . . ?
F7 C63 F8 108.0(4) . . ?
F7 C63 F9 107.1(4) . . ?
F8 C63 F9 108.6(4) . . ?
F7 C63 C8 111.2(4) . . ?
F8 C63 C8 112.1(4) . . ?
F9 C63 C8 109.7(4) . . ?
F12 C64 F10 108.5(4) . . ?
F12 C64 F11 108.1(4) . . ?
F10 C64 F11 107.3(4) . . ?
F12 C64 C13 110.6(4) . . ?
F10 C64 C13 109.6(4) . . ?
F11 C64 C13 112.7(4) . . ?
F14 C65 F13 107.4(4) . . ?
F14 C65 F15 106.7(4) . . ?
F13 C65 F15 107.0(4) . . ?
F14 C65 C16 111.7(4) . . ?
F13 C65 C16 113.7(4) . . ?
F15 C65 C16 110.0(4) . . ?
F18 C66 F17 107.9(4) . . ?
F18 C66 F16 107.9(4) . . ?
F17 C66 F16 107.1(4) . . ?
F18 C66 C21 111.9(4) . . ?
F17 C66 C21 110.8(4) . . ?
F16 C66 C21 111.0(4) . . ?
F19 C67 F21 108.7(5) . . ?
F19 C67 F20 107.4(4) . . ?
F21 C67 F20 108.1(4) . . ?
F19 C67 C23 109.8(4) . . ?
F21 C67 C23 110.7(4) . . ?
F20 C67 C23 112.0(4) . . ?
F22 C68 F24 107.2(4) . . ?
F22 C68 F23 108.5(4) . . ?
F24 C68 F23 106.1(4) . . ?
F22 C68 C26 112.2(4) . . ?
F24 C68 C26 111.5(4) . . ?
F23 C68 C26 111.1(4) . . ?
F25 C69 F26 108.5(4) . . ?
F25 C69 F27 107.8(4) . . ?
F26 C69 F27 107.4(4) . . ?
F25 C69 C29 113.1(4) . . ?
F26 C69 C29 110.0(4) . . ?
F27 C69 C29 109.8(4) . . ?
F28 C70 F29 109.2(4) . . ?
F28 C70 F30 107.0(4) . . ?
F29 C70 F30 107.0(4) . . ?
F28 C70 C34 112.9(4) . . ?
F29 C70 C34 111.9(4) . . ?
F30 C70 C34 108.4(4) . . ?
F33 C71 F32 108.7(4) . . ?
F33 C71 F31 108.7(4) . . ?
F32 C71 F31 107.4(4) . . ?
F33 C71 C37 112.1(4) . . ?
F32 C71 C37 110.1(4) . . ?
F31 C71 C37 109.7(4) . . ?
F34 C72 F36 108.3(4) . . ?
F34 C72 F35 107.4(4) . . ?
F36 C72 F35 106.0(4) . . ?
F34 C72 C39 112.1(4) . . ?
F36 C72 C39 111.8(4) . . ?
F35 C72 C39 111.0(4) . . ?
F37 C73 F39 108.7(4) . . ?
F37 C73 F38 108.3(4) . . ?
F39 C73 F38 107.2(4) . . ?
F37 C73 C44 112.3(4) . . ?
F39 C73 C44 111.0(4) . . ?
F38 C73 C44 109.2(4) . . ?
F40 C74 F41 110.1(5) . . ?
F40 C74 F42 107.2(4) . . ?
F41 C74 F42 106.2(4) . . ?
F40 C74 C52 113.0(4) . . ?
F41 C74 C52 112.2(4) . . ?
F42 C74 C52 107.7(4) . . ?
F45 C75 F44 108.3(4) . . ?
F45 C75 F43 108.2(4) . . ?
F44 C75 F43 107.9(4) . . ?
F45 C75 C56 110.9(4) . . ?
F44 C75 C56 111.1(4) . . ?
F43 C75 C56 110.3(4) . . ?
F46 C76 F48 107.7(4) . . ?
F46 C76 F47 106.7(4) . . ?
F48 C76 F47 107.8(4) . . ?
F46 C76 C59 111.8(4) . . ?
F48 C76 C59 111.4(4) . . ?
F47 C76 C59 111.2(4) . . ?
C02 C01 C04 144.8(12) . . ?
C02 C01 C03 127.9(11) . 2_655 ?
C04 C01 C03 87.2(6) . 2_655 ?
C01 C02 C03 142.3(11) . . ?
C02 C03 C01 89.8(9) . 2_655 ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_60sbm4p8p2
_database_code_depnum_ccdc_archive 'CCDC 2061355'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov'
;Moscow State University
Russia
;
_audit_update_record             
;
2021-03-29 deposited with the CCDC.	2021-03-30 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         ?
_chemical_formula_sum            'C74 F42'
_chemical_formula_weight         1686.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   20.1350(10)
_cell_length_b                   20.7930(10)
_cell_length_c                   25.050(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10487.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45000
_cell_measurement_theta_min      4
_cell_measurement_theta_max      34

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_F_000             6576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.336
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8266
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  Pilatus2M
_diffrn_measurement_method       HPC
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158751
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         36.953
_diffrn_reflns_theta_full        29.950
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15750
_reflns_number_gt                11676
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    fotoshopCS-6
_computing_publication_material  Word2007
_refine_special_details          ?
_vrf_PLAT097_60sbm4p8p2          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.91 eA-3  
RESPONSE: Most positive electron density (0.9 e/A3 or less) corresponds 
to small disorder of CF3 groups which was neglected in the final refinement
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15750
_refine_ls_number_parameters     1050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.1856
_refine_ls_wR_factor_gt          0.1753
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.52187(9) 0.50712(9) 0.22316(9) 0.0267(4) Uani 1 1 d . . . . .
F2 F 0.58624(9) 0.42369(8) 0.22608(8) 0.0234(4) Uani 1 1 d . . . . .
F3 F 0.54740(9) 0.46320(9) 0.29815(8) 0.0267(4) Uani 1 1 d . . . . .
F4 F 0.70167(10) 0.51804(9) 0.11427(8) 0.0265(4) Uani 1 1 d . . . . .
F5 F 0.60190(9) 0.50076(9) 0.14061(8) 0.0253(4) Uani 1 1 d . . . . .
F6 F 0.68002(9) 0.43210(8) 0.15810(8) 0.0243(4) Uani 1 1 d . . . . .
F7 F 0.60120(9) 0.82869(9) 0.14798(8) 0.0243(4) Uani 1 1 d . . . . .
F8 F 0.61914(9) 0.90803(8) 0.20244(8) 0.0218(4) Uani 1 1 d . . . . .
F9 F 0.69678(9) 0.87332(9) 0.15260(8) 0.0239(4) Uani 1 1 d . . . . .
F10 F 0.51942(9) 0.83251(8) 0.22834(7) 0.0215(4) Uani 1 1 d . . . . .
F11 F 0.55802(9) 0.89630(8) 0.28965(8) 0.0220(4) Uani 1 1 d . . . . .
F12 F 0.50908(8) 0.80830(9) 0.31085(8) 0.0226(4) Uani 1 1 d . . . . .
F13 F 0.48682(8) 0.71355(9) 0.37834(8) 0.0237(4) Uani 1 1 d . . . . .
F14 F 0.52922(9) 0.80049(8) 0.41138(8) 0.0230(4) Uani 1 1 d . . . . .
F15 F 0.53541(9) 0.71170(9) 0.45422(8) 0.0245(4) Uani 1 1 d . . . . .
F16 F 0.55008(9) 0.48957(8) 0.40406(9) 0.0273(4) Uani 1 1 d . . . . .
F17 F 0.49778(8) 0.55558(9) 0.35296(8) 0.0251(4) Uani 1 1 d . . . . .
F18 F 0.52562(9) 0.58465(9) 0.43205(8) 0.0262(4) Uani 1 1 d . . . . .
F19 F 0.88599(8) 0.61031(9) 0.10623(7) 0.0212(3) Uani 1 1 d . . . . .
F20 F 0.78327(9) 0.60689(8) 0.08290(7) 0.0200(3) Uani 1 1 d . . . . .
F21 F 0.83211(10) 0.52188(8) 0.11327(7) 0.0241(4) Uani 1 1 d . . . . .
F22 F 0.87519(9) 0.81364(8) 0.13897(7) 0.0204(3) Uani 1 1 d . . . . .
F23 F 0.83916(9) 0.72719(8) 0.10139(7) 0.0211(3) Uani 1 1 d . . . . .
F24 F 0.77632(9) 0.80987(9) 0.10602(7) 0.0234(4) Uani 1 1 d . . . . .
F25 F 0.65226(11) 0.69888(10) 0.53004(8) 0.0310(4) Uani 1 1 d . . . . .
F26 F 0.62966(9) 0.78994(9) 0.49333(8) 0.0255(4) Uani 1 1 d . . . . .
F27 F 0.72683(10) 0.77310(10) 0.52522(8) 0.0281(4) Uani 1 1 d . . . . .
F28 F 0.62826(10) 0.52045(11) 0.48820(9) 0.0336(6) Uani 0.970(4) 1 d . . P . .
F29 F 0.72966(11) 0.49213(10) 0.49645(9) 0.0339(5) Uani 1 1 d . . . . .
F30 F 0.69762(13) 0.58208(10) 0.52868(8) 0.0347(6) Uani 0.970(4) 1 d . . P . .
F30A F 0.644(2) 0.5795(19) 0.5222(15) 0.039(13) Uiso 0.061(9) 1 d . . P . .
F31 F 0.93352(9) 0.81985(9) 0.45615(8) 0.0280(4) Uani 1 1 d . . . . .
F32 F 0.85973(10) 0.88840(8) 0.43269(8) 0.0254(4) Uani 1 1 d . . . . .
F33 F 0.84286(11) 0.82852(10) 0.50125(8) 0.0296(4) Uani 1 1 d . . . . .
F34 F 0.95564(10) 0.61064(10) 0.49582(8) 0.0305(4) Uani 1 1 d . . . . .
F35 F 0.92939(10) 0.71025(10) 0.50717(8) 0.0290(4) Uani 1 1 d . . . . .
F36 F 0.86002(9) 0.63660(10) 0.52553(7) 0.0244(4) Uani 1 1 d . . . . .
F37 F 0.94875(10) 0.50020(10) 0.43871(9) 0.0309(4) Uani 1 1 d . . . . .
F38 F 0.88434(11) 0.42762(9) 0.40607(9) 0.0332(5) Uani 1 1 d . . . . .
F39 F 0.85871(11) 0.47479(11) 0.47956(8) 0.0351(5) Uani 1 1 d . . . . .
F40 F 1.03732(9) 0.68265(11) 0.35363(8) 0.0278(4) Uani 1 1 d . . . . .
F41 F 1.02706(9) 0.60983(10) 0.41336(9) 0.0287(4) Uani 1 1 d . . . . .
F42 F 1.01790(9) 0.71007(10) 0.43424(8) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.63169(13) 0.63197(13) 0.22554(11) 0.0152(5) Uani 1 1 d . . . . .
C2 C 0.62813(13) 0.69801(13) 0.22989(11) 0.0148(5) Uani 1 1 d . . . . .
C3 C 0.60384(12) 0.72576(12) 0.27711(11) 0.0147(5) Uani 1 1 d . . . . .
C4 C 0.59779(12) 0.68856(12) 0.32297(11) 0.0140(5) Uani 1 1 d . . . . .
C5 C 0.60139(13) 0.61978(12) 0.31823(12) 0.0150(5) Uani 1 1 d . . . . .
C6 C 0.61054(13) 0.59272(13) 0.26792(12) 0.0167(5) Uani 1 1 d . . . . .
C7 C 0.63173(13) 0.52360(12) 0.25629(12) 0.0164(5) Uani 1 1 d . . . . .
C8 C 0.68165(13) 0.53129(12) 0.20641(12) 0.0156(5) Uani 1 1 d . . . . .
C9 C 0.68334(13) 0.60339(12) 0.19587(11) 0.0147(5) Uani 1 1 d . . . . .
C10 C 0.73807(13) 0.63990(12) 0.18159(11) 0.0137(5) Uani 1 1 d . . . . .
C11 C 0.73443(13) 0.70960(12) 0.18595(11) 0.0141(5) Uani 1 1 d . . . . .
C12 C 0.67591(13) 0.73769(12) 0.20437(11) 0.0144(5) Uani 1 1 d . . . . .
C13 C 0.66677(13) 0.80653(12) 0.22522(11) 0.0140(5) Uani 1 1 d . . . . .
C14 C 0.61692(13) 0.79781(12) 0.27506(11) 0.0141(5) Uani 1 1 d . . . . .
C15 C 0.65939(13) 0.81258(12) 0.32311(11) 0.0146(5) Uani 1 1 d . . . . .
C16 C 0.65297(13) 0.77984(13) 0.37044(11) 0.0154(5) Uani 1 1 d . . . . .
C17 C 0.60593(13) 0.72178(12) 0.37770(11) 0.0147(5) Uani 1 1 d . . . . .
C18 C 0.64902(13) 0.67959(13) 0.41382(11) 0.0147(5) Uani 1 1 d . . . . .
C19 C 0.65206(13) 0.61559(13) 0.41035(11) 0.0154(5) Uani 1 1 d . . . . .
C20 C 0.61336(13) 0.57732(12) 0.36796(12) 0.0153(5) Uani 1 1 d . . . . .
C21 C 0.66566(13) 0.52584(12) 0.35334(12) 0.0159(5) Uani 1 1 d . . . . .
C22 C 0.67591(13) 0.50381(12) 0.30199(12) 0.0161(5) Uani 1 1 d . . . . .
C23 C 0.74147(14) 0.49128(12) 0.28378(12) 0.0168(5) Uani 1 1 d . . . . .
C24 C 0.74873(14) 0.51334(12) 0.22979(11) 0.0157(5) Uani 1 1 d . . . . .
C25 C 0.80473(13) 0.54516(12) 0.21488(11) 0.0149(5) Uani 1 1 d . . . . .
C26 C 0.80607(13) 0.60423(12) 0.17724(11) 0.0146(5) Uani 1 1 d . . . . .
C27 C 0.85902(13) 0.64528(12) 0.20485(11) 0.0132(5) Uani 1 1 d . . . . .
C28 C 0.85496(13) 0.71014(13) 0.20985(11) 0.0145(5) Uani 1 1 d . . . . .
C29 C 0.79831(13) 0.75102(12) 0.18729(11) 0.0135(5) Uani 1 1 d . . . . .
C30 C 0.79140(13) 0.80257(12) 0.23213(11) 0.0139(5) Uani 1 1 d . . . . .
C31 C 0.73202(13) 0.82486(12) 0.25097(11) 0.0144(5) Uani 1 1 d . . . . .
C32 C 0.72308(13) 0.83498(12) 0.30731(11) 0.0148(5) Uani 1 1 d . . . . .
C33 C 0.77663(13) 0.83001(12) 0.34256(11) 0.0147(5) Uani 1 1 d . . . . .
C34 C 0.76781(13) 0.80375(12) 0.39420(11) 0.0150(5) Uani 1 1 d . . . . .
C35 C 0.70715(13) 0.77691(12) 0.40603(11) 0.0157(5) Uani 1 1 d . . . . .
C36 C 0.70034(13) 0.72054(13) 0.44406(11) 0.0154(5) Uani 1 1 d . . . . .
C37 C 0.76582(13) 0.68547(13) 0.44538(11) 0.0147(5) Uani 1 1 d . . . . .
C38 C 0.76931(13) 0.61550(13) 0.44000(11) 0.0141(5) Uani 1 1 d . . . . .
C39 C 0.70788(13) 0.57505(13) 0.43448(11) 0.0156(5) Uani 1 1 d . . . . .
C40 C 0.71962(14) 0.52668(12) 0.39013(12) 0.0166(5) Uani 1 1 d . . . . .
C41 C 0.78285(14) 0.50874(12) 0.37448(12) 0.0165(5) Uani 1 1 d . . . . .
C42 C 0.79411(14) 0.49452(12) 0.31969(12) 0.0164(5) Uani 1 1 d . . . . .
C43 C 0.85550(13) 0.52259(12) 0.30280(11) 0.0150(5) Uani 1 1 d . . . . .
C44 C 0.85971(13) 0.54891(12) 0.25198(11) 0.0146(5) Uani 1 1 d . . . . .
C45 C 0.89259(12) 0.60890(12) 0.24517(11) 0.0139(5) Uani 1 1 d . . . . .
C46 C 0.92144(13) 0.63863(13) 0.28915(11) 0.0147(5) Uani 1 1 d . . . . .
C47 C 0.91765(12) 0.70664(13) 0.29379(11) 0.0144(5) Uani 1 1 d . . . . .
C48 C 0.88514(13) 0.74151(12) 0.25443(11) 0.0140(5) Uani 1 1 d . . . . .
C49 C 0.84595(13) 0.79596(12) 0.26868(11) 0.0142(5) Uani 1 1 d . . . . .
C50 C 0.84030(13) 0.81147(12) 0.32246(11) 0.0142(5) Uani 1 1 d . . . . .
C51 C 0.87396(13) 0.77463(13) 0.36318(11) 0.0150(5) Uani 1 1 d . . . . .
C52 C 0.83532(13) 0.77933(13) 0.41572(11) 0.0149(5) Uani 1 1 d . . . . .
C53 C 0.82580(13) 0.71137(13) 0.43594(11) 0.0147(5) Uani 1 1 d . . . . .
C54 C 0.87736(13) 0.65656(13) 0.43259(11) 0.0156(5) Uani 1 1 d . . . . .
C55 C 0.83165(13) 0.59742(13) 0.42743(11) 0.0148(5) Uani 1 1 d . . . . .
C56 C 0.84787(13) 0.53551(12) 0.39959(11) 0.0154(5) Uani 1 1 d . . . . .
C57 C 0.88611(13) 0.55382(13) 0.34829(11) 0.0158(5) Uani 1 1 d . . . . .
C58 C 0.91833(13) 0.61046(13) 0.34155(11) 0.0151(5) Uani 1 1 d . . . . .
C59 C 0.92785(13) 0.66378(13) 0.38403(11) 0.0148(5) Uani 1 1 d . . . . .
C60 C 0.91210(13) 0.72342(13) 0.34958(11) 0.0153(5) Uani 1 1 d . . . . .
C61 C 0.57099(14) 0.47882(13) 0.25049(13) 0.0201(5) Uani 1 1 d . . . . .
C62 C 0.66533(15) 0.49453(13) 0.15451(12) 0.0196(5) Uani 1 1 d . . . . .
C63 C 0.64544(14) 0.85439(12) 0.18120(12) 0.0159(5) Uani 1 1 d . . . . .
C64 C 0.55068(13) 0.83463(12) 0.27606(12) 0.0166(5) Uani 1 1 d . . . . .
C65 C 0.53802(14) 0.73733(13) 0.40582(13) 0.0194(5) Uani 1 1 d . . . . .
C66 C 0.54582(14) 0.55105(13) 0.38983(13) 0.0203(6) Uani 1 1 d . . . . .
C67 C 0.82709(14) 0.58561(13) 0.11854(11) 0.0172(5) Uani 1 1 d . . . . .
C68 C 0.82158(13) 0.77658(13) 0.13267(11) 0.0161(5) Uani 1 1 d . . . . .
C69 C 0.67684(15) 0.74547(14) 0.49932(12) 0.0211(6) Uani 1 1 d . . . . .
C70 C 0.69004(15) 0.54245(14) 0.48814(12) 0.0209(6) Uani 1 1 d . . . . .
C71 C 0.86795(15) 0.82933(13) 0.45268(12) 0.0196(5) Uani 1 1 d . . . . .
C72 C 0.90699(14) 0.65297(14) 0.49094(12) 0.0186(5) Uani 1 1 d . . . . .
C73 C 0.88520(15) 0.48409(14) 0.43183(12) 0.0202(6) Uani 1 1 d . . . . .
C74 C 1.00329(14) 0.66630(14) 0.39794(12) 0.0189(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
F1 C61 1.339(3) . ?
F2 C61 1.335(3) . ?
F3 C61 1.325(4) . ?
F4 C62 1.338(4) . ?
F5 C62 1.330(3) . ?
F6 C62 1.334(3) . ?
F7 C63 1.331(3) . ?
F8 C63 1.344(3) . ?
F9 C63 1.318(3) . ?
F10 C64 1.352(3) . ?
F11 C64 1.335(3) . ?
F12 C64 1.327(3) . ?
F13 C65 1.334(3) . ?
F14 C65 1.333(3) . ?
F15 C65 1.325(4) . ?
F16 C66 1.330(3) . ?
F17 C66 1.341(3) . ?
F18 C66 1.331(4) . ?
F19 C67 1.329(3) . ?
F20 C67 1.331(3) . ?
F21 C67 1.336(3) . ?
F22 C68 1.336(3) . ?
F23 C68 1.339(3) . ?
F24 C68 1.325(3) . ?
F25 C69 1.332(4) . ?
F26 C69 1.334(3) . ?
F27 C69 1.328(4) . ?
F28 C70 1.325(4) . ?
F28 F30A 1.53(4) . ?
F29 C70 1.332(3) . ?
F30 F30A 1.09(4) . ?
F30 C70 1.317(4) . ?
F30A C70 1.48(4) . ?
F31 C71 1.338(3) . ?
F32 C71 1.337(3) . ?
F33 C71 1.318(4) . ?
F34 C72 1.323(3) . ?
F35 C72 1.337(3) . ?
F36 C72 1.327(3) . ?
F37 C73 1.334(4) . ?
F38 C73 1.340(3) . ?
F39 C73 1.323(4) . ?
F40 C74 1.348(3) . ?
F41 C74 1.326(3) . ?
F42 C74 1.320(3) . ?
C1 C2 1.379(4) . ?
C1 C6 1.405(4) . ?
C1 C9 1.410(4) . ?
C2 C3 1.404(4) . ?
C2 C12 1.419(4) . ?
C3 C4 1.390(4) . ?
C3 C14 1.522(4) . ?
C4 C5 1.437(4) . ?
C4 C17 1.544(4) . ?
C5 C6 1.392(4) . ?
C5 C20 1.546(4) . ?
C6 C7 1.527(4) . ?
C7 C22 1.507(4) . ?
C7 C61 1.544(4) . ?
C7 C8 1.612(4) . ?
C8 C24 1.519(4) . ?
C8 C9 1.523(4) . ?
C8 C62 1.544(4) . ?
C9 C10 1.385(4) . ?
C10 C11 1.455(4) . ?
C10 C26 1.561(4) . ?
C11 C12 1.394(4) . ?
C11 C29 1.548(4) . ?
C12 C13 1.535(4) . ?
C13 C31 1.513(4) . ?
C13 C63 1.546(4) . ?
C13 C14 1.612(4) . ?
C14 C15 1.508(4) . ?
C14 C64 1.538(4) . ?
C15 C16 1.373(4) . ?
C15 C32 1.421(4) . ?
C16 C35 1.410(4) . ?
C16 C17 1.545(4) . ?
C17 C18 1.530(4) . ?
C17 C65 1.572(4) . ?
C18 C19 1.335(4) . ?
C18 C36 1.538(4) . ?
C19 C39 1.529(4) . ?
C19 C20 1.539(4) . ?
C20 C21 1.546(4) . ?
C20 C66 1.565(4) . ?
C21 C22 1.381(4) . ?
C21 C40 1.425(4) . ?
C22 C23 1.421(4) . ?
C23 C42 1.392(4) . ?
C23 C24 1.436(4) . ?
C24 C25 1.360(4) . ?
C25 C44 1.447(4) . ?
C25 C26 1.549(4) . ?
C26 C27 1.531(4) . ?
C26 C67 1.578(4) . ?
C27 C28 1.357(4) . ?
C27 C45 1.432(4) . ?
C28 C48 1.429(4) . ?
C28 C29 1.531(4) . ?
C29 C68 1.541(4) . ?
C29 C30 1.559(4) . ?
C30 C31 1.366(4) . ?
C30 C49 1.436(4) . ?
C31 C32 1.438(4) . ?
C32 C33 1.398(4) . ?
C33 C34 1.415(4) . ?
C33 C50 1.430(4) . ?
C34 C35 1.375(4) . ?
C34 C52 1.548(4) . ?
C35 C36 1.517(4) . ?
C36 C37 1.507(4) . ?
C36 C69 1.552(4) . ?
C37 C53 1.343(4) . ?
C37 C38 1.463(4) . ?
C38 C55 1.348(4) . ?
C38 C39 1.502(4) . ?
C39 C40 1.517(4) . ?
C39 C70 1.548(4) . ?
C40 C41 1.383(4) . ?
C41 C42 1.422(4) . ?
C41 C56 1.555(4) . ?
C42 C43 1.431(4) . ?
C43 C44 1.388(4) . ?
C43 C57 1.449(4) . ?
C44 C45 1.423(4) . ?
C45 C46 1.390(4) . ?
C46 C47 1.421(4) . ?
C46 C58 1.439(4) . ?
C47 C48 1.388(4) . ?
C47 C60 1.445(4) . ?
C48 C49 1.425(4) . ?
C49 C50 1.390(4) . ?
C50 C51 1.445(4) . ?
C51 C60 1.356(4) . ?
C51 C52 1.532(4) . ?
C52 C53 1.513(4) . ?
C52 C71 1.539(4) . ?
C53 C54 1.544(4) . ?
C54 C55 1.541(4) . ?
C54 C72 1.580(4) . ?
C54 C59 1.593(4) . ?
C55 C56 1.500(4) . ?
C56 C73 1.536(4) . ?
C56 C57 1.546(4) . ?
C57 C58 1.355(4) . ?
C58 C59 1.548(4) . ?
C59 C60 1.544(4) . ?
C59 C74 1.559(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
C70 F28 F30A 61.9(16) . . ?
F30A F30 C70 75(2) . . ?
F30 F30A C70 59.4(19) . . ?
F30 F30A F28 109(3) . . ?
C70 F30A F28 52.3(13) . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 C9 120.0(3) . . ?
C6 C1 C9 112.1(2) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 C12 120.5(3) . . ?
C3 C2 C12 112.1(2) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 C14 126.2(2) . . ?
C2 C3 C14 108.4(2) . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 C17 118.4(2) . . ?
C5 C4 C17 120.9(2) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C20 118.5(2) . . ?
C4 C5 C20 120.6(2) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 126.1(3) . . ?
C1 C6 C7 108.5(2) . . ?
C22 C7 C6 106.1(2) . . ?
C22 C7 C61 112.0(2) . . ?
C6 C7 C61 111.4(2) . . ?
C22 C7 C8 104.4(2) . . ?
C6 C7 C8 103.2(2) . . ?
C61 C7 C8 118.7(2) . . ?
C24 C8 C9 106.8(2) . . ?
C24 C8 C62 113.1(2) . . ?
C9 C8 C62 110.3(2) . . ?
C24 C8 C7 103.4(2) . . ?
C9 C8 C7 104.2(2) . . ?
C62 C8 C7 118.1(2) . . ?
C10 C9 C1 119.5(2) . . ?
C10 C9 C8 127.0(2) . . ?
C1 C9 C8 107.9(2) . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 C26 117.1(2) . . ?
C11 C10 C26 121.5(2) . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 C29 117.5(2) . . ?
C10 C11 C29 120.9(2) . . ?
C11 C12 C2 118.6(2) . . ?
C11 C12 C13 127.2(2) . . ?
C2 C12 C13 107.9(2) . . ?
C31 C13 C12 106.0(2) . . ?
C31 C13 C63 112.5(2) . . ?
C12 C13 C63 113.0(2) . . ?
C31 C13 C14 103.8(2) . . ?
C12 C13 C14 103.5(2) . . ?
C63 C13 C14 116.9(2) . . ?
C15 C14 C3 105.8(2) . . ?
C15 C14 C64 112.2(2) . . ?
C3 C14 C64 109.8(2) . . ?
C15 C14 C13 104.0(2) . . ?
C3 C14 C13 104.2(2) . . ?
C64 C14 C13 119.8(2) . . ?
C16 C15 C32 119.2(2) . . ?
C16 C15 C14 122.3(2) . . ?
C32 C15 C14 110.9(2) . . ?
C15 C16 C35 119.6(2) . . ?
C15 C16 C17 123.1(2) . . ?
C35 C16 C17 111.5(2) . . ?
C18 C17 C4 109.2(2) . . ?
C18 C17 C16 99.8(2) . . ?
C4 C17 C16 108.1(2) . . ?
C18 C17 C65 110.3(2) . . ?
C4 C17 C65 113.4(2) . . ?
C16 C17 C65 115.2(2) . . ?
C19 C18 C17 124.0(2) . . ?
C19 C18 C36 123.6(2) . . ?
C17 C18 C36 110.8(2) . . ?
C18 C19 C39 123.9(2) . . ?
C18 C19 C20 122.5(2) . . ?
C39 C19 C20 111.1(2) . . ?
C19 C20 C21 100.2(2) . . ?
C19 C20 C5 109.9(2) . . ?
C21 C20 C5 108.1(2) . . ?
C19 C20 C66 112.3(2) . . ?
C21 C20 C66 115.7(2) . . ?
C5 C20 C66 110.3(2) . . ?
C22 C21 C40 119.5(2) . . ?
C22 C21 C20 123.5(2) . . ?
C40 C21 C20 111.0(2) . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 C7 121.9(2) . . ?
C23 C22 C7 110.8(2) . . ?
C42 C23 C22 119.4(3) . . ?
C42 C23 C24 121.1(3) . . ?
C22 C23 C24 109.8(2) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 C8 120.8(2) . . ?
C23 C24 C8 110.6(2) . . ?
C24 C25 C44 119.0(3) . . ?
C24 C25 C26 124.6(2) . . ?
C44 C25 C26 109.6(2) . . ?
C27 C26 C25 100.3(2) . . ?
C27 C26 C10 108.3(2) . . ?
C25 C26 C10 108.6(2) . . ?
C27 C26 C67 111.8(2) . . ?
C25 C26 C67 112.2(2) . . ?
C10 C26 C67 114.6(2) . . ?
C28 C27 C45 119.3(2) . . ?
C28 C27 C26 123.6(2) . . ?
C45 C27 C26 110.7(2) . . ?
C27 C28 C48 120.0(2) . . ?
C27 C28 C29 124.3(2) . . ?
C48 C28 C29 110.6(2) . . ?
C28 C29 C68 107.0(2) . . ?
C28 C29 C11 108.5(2) . . ?
C68 C29 C11 115.2(2) . . ?
C28 C29 C30 100.5(2) . . ?
C68 C29 C30 115.5(2) . . ?
C11 C29 C30 108.9(2) . . ?
C31 C30 C49 118.8(2) . . ?
C31 C30 C29 124.1(2) . . ?
C49 C30 C29 109.0(2) . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 C13 121.8(2) . . ?
C32 C31 C13 110.3(2) . . ?
C33 C32 C15 119.7(3) . . ?
C33 C32 C31 120.8(2) . . ?
C15 C32 C31 109.8(2) . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 C50 119.3(2) . . ?
C34 C33 C50 109.3(2) . . ?
C35 C34 C33 117.7(2) . . ?
C35 C34 C52 124.9(2) . . ?
C33 C34 C52 109.6(2) . . ?
C34 C35 C16 122.2(3) . . ?
C34 C35 C36 122.0(2) . . ?
C16 C35 C36 111.1(2) . . ?
C37 C36 C35 108.0(2) . . ?
C37 C36 C18 109.3(2) . . ?
C35 C36 C18 100.3(2) . . ?
C37 C36 C69 114.1(2) . . ?
C35 C36 C69 109.3(2) . . ?
C18 C36 C69 114.8(2) . . ?
C53 C37 C38 109.8(2) . . ?
C53 C37 C36 126.1(2) . . ?
C38 C37 C36 121.4(2) . . ?
C55 C38 C37 110.1(2) . . ?
C55 C38 C39 126.1(2) . . ?
C37 C38 C39 121.7(2) . . ?
C38 C39 C40 108.1(2) . . ?
C38 C39 C19 109.5(2) . . ?
C40 C39 C19 101.0(2) . . ?
C38 C39 C70 110.9(2) . . ?
C40 C39 C70 112.4(2) . . ?
C19 C39 C70 114.5(2) . . ?
C41 C40 C21 121.0(3) . . ?
C41 C40 C39 122.0(2) . . ?
C21 C40 C39 111.3(2) . . ?
C40 C41 C42 118.4(3) . . ?
C40 C41 C56 124.3(2) . . ?
C42 C41 C56 109.3(2) . . ?
C23 C42 C41 120.8(3) . . ?
C23 C42 C43 119.1(3) . . ?
C41 C42 C43 109.8(2) . . ?
C44 C43 C42 119.0(2) . . ?
C44 C43 C57 121.2(2) . . ?
C42 C43 C57 108.5(2) . . ?
C43 C44 C45 118.9(2) . . ?
C43 C44 C25 121.4(2) . . ?
C45 C44 C25 109.0(2) . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 C27 121.4(2) . . ?
C44 C45 C27 109.2(2) . . ?
C45 C46 C47 119.0(2) . . ?
C45 C46 C58 121.6(2) . . ?
C47 C46 C58 109.2(2) . . ?
C48 C47 C46 119.1(2) . . ?
C48 C47 C60 121.6(2) . . ?
C46 C47 C60 108.9(2) . . ?
C47 C48 C49 119.9(2) . . ?
C47 C48 C28 121.1(2) . . ?
C49 C48 C28 108.8(2) . . ?
C50 C49 C48 118.2(2) . . ?
C50 C49 C30 122.2(2) . . ?
C48 C49 C30 109.9(2) . . ?
C49 C50 C33 118.5(2) . . ?
C49 C50 C51 121.5(2) . . ?
C33 C50 C51 108.3(2) . . ?
C60 C51 C50 120.3(3) . . ?
C60 C51 C52 123.6(2) . . ?
C50 C51 C52 109.5(2) . . ?
C53 C52 C51 107.0(2) . . ?
C53 C52 C71 118.9(2) . . ?
C51 C52 C71 110.1(2) . . ?
C53 C52 C34 108.2(2) . . ?
C51 C52 C34 99.6(2) . . ?
C71 C52 C34 111.3(2) . . ?
C37 C53 C52 123.2(2) . . ?
C37 C53 C54 108.6(2) . . ?
C52 C53 C54 125.9(2) . . ?
C55 C54 C53 101.1(2) . . ?
C55 C54 C72 105.4(2) . . ?
C53 C54 C72 103.8(2) . . ?
C55 C54 C59 113.1(2) . . ?
C53 C54 C59 113.7(2) . . ?
C72 C54 C59 118.0(2) . . ?
C38 C55 C56 123.4(2) . . ?
C38 C55 C54 108.3(2) . . ?
C56 C55 C54 126.4(2) . . ?
C55 C56 C73 117.3(2) . . ?
C55 C56 C57 106.5(2) . . ?
C73 C56 C57 111.4(2) . . ?
C55 C56 C41 108.2(2) . . ?
C73 C56 C41 112.0(2) . . ?
C57 C56 C41 99.9(2) . . ?
C58 C57 C43 119.7(3) . . ?
C58 C57 C56 123.8(2) . . ?
C43 C57 C56 109.4(2) . . ?
C57 C58 C46 119.2(2) . . ?
C57 C58 C59 126.6(2) . . ?
C46 C58 C59 109.3(2) . . ?
C60 C59 C58 99.5(2) . . ?
C60 C59 C74 107.3(2) . . ?
C58 C59 C74 107.4(2) . . ?
C60 C59 C54 111.8(2) . . ?
C58 C59 C54 112.2(2) . . ?
C74 C59 C54 117.0(2) . . ?
C51 C60 C47 118.5(2) . . ?
C51 C60 C59 127.3(3) . . ?
C47 C60 C59 109.3(2) . . ?
F3 C61 F2 106.5(2) . . ?
F3 C61 F1 107.7(2) . . ?
F2 C61 F1 108.2(2) . . ?
F3 C61 C7 110.3(2) . . ?
F2 C61 C7 112.3(2) . . ?
F1 C61 C7 111.6(2) . . ?
F5 C62 F6 109.0(2) . . ?
F5 C62 F4 107.0(2) . . ?
F6 C62 F4 106.6(2) . . ?
F5 C62 C8 112.1(2) . . ?
F6 C62 C8 112.2(2) . . ?
F4 C62 C8 109.7(2) . . ?
F9 C63 F7 107.8(2) . . ?
F9 C63 F8 106.0(2) . . ?
F7 C63 F8 108.5(2) . . ?
F9 C63 C13 111.2(2) . . ?
F7 C63 C13 111.9(2) . . ?
F8 C63 C13 111.2(2) . . ?
F12 C64 F11 107.4(2) . . ?
F12 C64 F10 105.9(2) . . ?
F11 C64 F10 108.0(2) . . ?
F12 C64 C14 110.7(2) . . ?
F11 C64 C14 112.7(2) . . ?
F10 C64 C14 111.9(2) . . ?
F15 C65 F14 107.2(2) . . ?
F15 C65 F13 107.0(2) . . ?
F14 C65 F13 108.4(2) . . ?
F15 C65 C17 111.2(2) . . ?
F14 C65 C17 111.4(2) . . ?
F13 C65 C17 111.4(2) . . ?
F16 C66 F18 108.1(2) . . ?
F16 C66 F17 107.4(2) . . ?
F18 C66 F17 106.9(2) . . ?
F16 C66 C20 111.9(2) . . ?
F18 C66 C20 111.1(2) . . ?
F17 C66 C20 111.2(2) . . ?
F19 C67 F20 107.9(2) . . ?
F19 C67 F21 107.0(2) . . ?
F20 C67 F21 108.3(2) . . ?
F19 C67 C26 111.2(2) . . ?
F20 C67 C26 111.4(2) . . ?
F21 C67 C26 110.8(2) . . ?
F24 C68 F22 108.3(2) . . ?
F24 C68 F23 106.7(2) . . ?
F22 C68 F23 107.3(2) . . ?
F24 C68 C29 114.7(2) . . ?
F22 C68 C29 109.9(2) . . ?
F23 C68 C29 109.6(2) . . ?
F27 C69 F25 108.3(3) . . ?
F27 C69 F26 107.1(2) . . ?
F25 C69 F26 107.7(2) . . ?
F27 C69 C36 110.4(2) . . ?
F25 C69 C36 112.7(2) . . ?
F26 C69 C36 110.4(2) . . ?
F30 C70 F28 108.9(3) . . ?
F30 C70 F29 107.6(3) . . ?
F28 C70 F29 106.9(2) . . ?
F30 C70 F30A 45.7(16) . . ?
F28 C70 F30A 65.8(16) . . ?
F29 C70 F30A 134.1(15) . . ?
F30 C70 C39 111.6(2) . . ?
F28 C70 C39 111.7(2) . . ?
F29 C70 C39 109.9(2) . . ?
F30A C70 C39 114.7(15) . . ?
F33 C71 F32 108.1(2) . . ?
F33 C71 F31 108.5(3) . . ?
F32 C71 F31 106.4(2) . . ?
F33 C71 C52 112.5(2) . . ?
F32 C71 C52 110.0(2) . . ?
F31 C71 C52 111.2(2) . . ?
F34 C72 F36 107.3(2) . . ?
F34 C72 F35 108.4(2) . . ?
F36 C72 F35 105.7(2) . . ?
F34 C72 C54 113.4(2) . . ?
F36 C72 C54 110.3(2) . . ?
F35 C72 C54 111.5(2) . . ?
F39 C73 F37 107.8(3) . . ?
F39 C73 F38 107.6(3) . . ?
F37 C73 F38 107.1(2) . . ?
F39 C73 C56 112.3(2) . . ?
F37 C73 C56 111.3(2) . . ?
F38 C73 C56 110.5(2) . . ?
F42 C74 F41 109.2(2) . . ?
F42 C74 F40 106.3(2) . . ?
F41 C74 F40 106.3(2) . . ?
F42 C74 C59 113.2(2) . . ?
F41 C74 C59 112.8(2) . . ?
F40 C74 C59 108.6(2) . . ?

_refine_diff_density_max         0.909
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.130



