#------------------------------------------------------------------------------
#$Date: 2022-11-30 00:55:49 +0200 (Wed, 30 Nov 2022) $
#$Revision: 279629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131050
loop_
_publ_author_name
'Udaya, Hosahalli S.'
'Basavarajappa, Ashokkumar'
'Gopalakrishna, Tullimilli Y.'
'Anand, Venkataramanarao G.'
_publ_section_title
;
 Topoisomers and aromaticity of a redox active 50π core-modified
 isophlorinoid.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc05637b
_journal_year                    2022
_chemical_formula_moiety         'C110 H20 F50 S10, 4(C6 H6)'
_chemical_formula_sum            'C134 H44 F50 S10'
_chemical_formula_weight         2924.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                63.5400(10)
_cell_angle_beta                 83.089(2)
_cell_angle_gamma                85.480(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7591(5)
_cell_length_b                   17.4880(9)
_cell_length_c                   17.8046(7)
_cell_measurement_reflns_used    6408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.21
_cell_volume                     2976.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_unetI/netI     0.1591
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45306
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         14679
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7472
_reflns_number_total             14876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05637b2.cif
_cod_data_source_block           10_benzene
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7131050
_shelx_shelxl_version_number     2017/1
_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'
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
S001 S 0.57466(7) 0.41920(4) 0.15148(4) 0.02235(19) Uani 1 1 d . . . . .
S002 S 0.23572(7) 0.31663(4) 0.90345(4) 0.02062(18) Uani 1 1 d . . . . .
S003 S 0.34469(7) 0.35676(4) 0.43352(4) 0.02251(19) Uani 1 1 d . . . . .
S004 S 0.74930(7) 0.55879(4) 0.02212(4) 0.02359(19) Uani 1 1 d . . . . .
S005 S 0.28062(7) 0.32951(4) 0.61526(4) 0.02432(19) Uani 1 1 d . . . . .
F006 F 0.66374(16) 0.85759(10) -0.18948(10) 0.0382(5) Uani 1 1 d . . . . .
F007 F 0.94129(14) 0.37303(10) -0.05559(10) 0.0352(4) Uani 1 1 d . . . . .
F008 F 0.50476(15) 0.35096(10) -0.04197(10) 0.0401(5) Uani 1 1 d . . . . .
F009 F 0.77297(16) 0.26402(10) -0.21799(9) 0.0396(5) Uani 1 1 d . . . . .
F00A F 0.53917(16) 0.28551(10) -0.15381(10) 0.0430(5) Uani 1 1 d . . . . .
F00B F 0.22167(15) 0.23796(10) 0.33671(10) 0.0412(5) Uani 1 1 d . . . . .
F00C F 1.07226(15) 0.74133(11) -0.13864(10) 0.0431(5) Uani 1 1 d . . . . .
F00D F 0.50709(16) 0.18693(11) 0.75888(11) 0.0465(5) Uani 1 1 d . . . . .
F00E F 0.97343(16) 0.30568(11) -0.16741(11) 0.0454(5) Uani 1 1 d . . . . .
F00F F 0.75286(17) 0.97710(10) -0.34112(10) 0.0512(5) Uani 1 1 d . . . . .
F00G F 0.62463(16) 0.20928(10) 0.42408(11) 0.0490(5) Uani 1 1 d . . . . .
F00H F 1.00127(17) 0.97966(10) -0.39171(10) 0.0544(6) Uani 1 1 d . . . . .
F00I F 0.07495(18) 0.14288(11) 0.78975(11) 0.0522(5) Uani 1 1 d . . . . .
F00J F 0.45474(16) 0.59975(10) 0.47432(12) 0.0526(6) Uani 1 1 d . . . . .
F00K F 0.04858(16) 0.57894(10) 0.41699(12) 0.0576(6) Uani 1 1 d . . . . .
F00L F 0.41822(17) 0.77026(10) 0.42116(11) 0.0558(6) Uani 1 1 d . . . . .
F00M F 1.15938(16) 0.85967(11) -0.29102(10) 0.0507(5) Uani 1 1 d . . . . .
F00N F 0.19369(18) 0.84448(10) 0.36863(12) 0.0632(6) Uani 1 1 d . . . . .
F00O F 0.15843(18) 0.08959(11) 0.46819(11) 0.0626(6) Uani 1 1 d . . . . .
F00P F 0.5607(2) 0.05948(11) 0.55672(12) 0.0730(7) Uani 1 1 d . . . . .
F00Q F 0.3279(2) -0.00063(11) 0.57922(11) 0.0739(7) Uani 1 1 d . . . . .
F00R F 0.3632(2) -0.05360(11) 0.74909(12) 0.0827(8) Uani 1 1 d . . . . .
F00S F 0.5550(2) 0.04179(12) 0.74249(13) 0.0748(7) Uani 1 1 d . . . . .
F00T F 0.00973(19) 0.74791(11) 0.36869(14) 0.0794(7) Uani 1 1 d . . . . .
F00U F 0.1221(2) -0.00051(12) 0.76960(12) 0.0813(8) Uani 1 1 d . . . . .
C00V C 0.8180(2) 0.72847(16) -0.07440(15) 0.0170(7) Uani 1 1 d . . . . .
C00W C 0.7006(2) 0.41148(16) 0.00811(15) 0.0162(6) Uani 1 1 d . . . . .
C00X C 0.2776(2) 0.49035(16) 0.47669(16) 0.0173(7) Uani 1 1 d . . . . .
C00Y C 0.8643(3) 0.79567(16) -0.15936(16) 0.0170(7) Uani 1 1 d . . . . .
C00Z C 0.4536(2) 0.31688(16) 0.30878(16) 0.0187(7) Uani 1 1 d . . . . .
C010 C 0.2532(3) 0.58485(16) 0.44664(15) 0.0168(7) Uani 1 1 d . . . . .
C011 C 0.7565(3) 0.29515(16) -0.16066(17) 0.0240(7) Uani 1 1 d . . . . .
C012 C 0.7225(3) 0.36439(15) -0.04502(15) 0.0160(7) Uani 1 1 d . . . . .
C013 C 0.2439(2) 0.23538(16) 0.87135(16) 0.0179(7) Uani 1 1 d . . . . .
C014 C 0.6222(3) 0.34003(17) -0.07105(16) 0.0230(7) Uani 1 1 d . . . . .
C015 C 0.7978(2) 0.75383(16) -0.00945(15) 0.0179(7) Uani 1 1 d . . . . .
C016 C 0.7984(2) 0.64798(16) -0.07000(15) 0.0171(7) Uani 1 1 d . . . . .
C017 C 0.3222(2) 0.46342(16) 0.41456(16) 0.0192(7) Uani 1 1 d . . . . .
C018 C 0.7769(2) 0.54552(16) -0.11694(16) 0.0234(7) Uani 1 1 d . . . . .
H018 H 0.778525 0.524219 -0.156495 0.028 Uiso 1 1 calc R U . . .
C019 C 0.4250(3) 0.22864(16) 0.37656(16) 0.0192(7) Uani 1 1 d . . . . .
C01A C 0.6404(2) 0.36857(16) 0.08953(16) 0.0169(7) Uani 1 1 d . . . . .
C01B C 0.2637(2) 0.24896(16) 0.78684(16) 0.0190(7) Uani 1 1 d . . . . .
C01C C 0.8583(3) 0.31719(17) -0.13551(17) 0.0240(7) Uani 1 1 d . . . . .
C01D C 0.1996(3) 0.16240(16) 1.01711(16) 0.0236(7) Uani 1 1 d . . . . .
H01D H 0.181607 0.115117 1.068394 0.028 Uiso 1 1 calc R U . . .
C01E C 0.9901(3) 0.79882(17) -0.18787(17) 0.0248(7) Uani 1 1 d . . . . .
C01F C 0.2622(2) 0.44086(15) 0.56408(16) 0.0178(7) Uani 1 1 d . . . . .
C01G C 0.2887(3) 0.17002(16) 0.77352(15) 0.0213(7) Uani 1 1 d . . . . .
C01H C 0.7398(2) 0.49679(16) -0.03132(15) 0.0174(7) Uani 1 1 d . . . . .
C01I C 0.6391(3) 0.30569(17) -0.12816(17) 0.0245(7) Uani 1 1 d . . . . .
C01J C 0.5532(3) 0.25629(16) 0.21173(16) 0.0243(7) Uani 1 1 d . . . . .
H01J H 0.533810 0.199736 0.247201 0.029 Uiso 1 1 calc R U . . .
C01K C 0.8104(2) 0.62697(16) -0.13792(16) 0.0227(7) Uani 1 1 d . . . . .
H01K H 0.838790 0.665061 -0.192500 0.027 Uiso 1 1 calc R U . . .
C01L C 0.5191(2) 0.32302(15) 0.23403(16) 0.0183(7) Uani 1 1 d . . . . .
C01M C 0.6172(3) 0.28067(16) 0.13391(16) 0.0237(7) Uani 1 1 d . . . . .
H01M H 0.643482 0.242136 0.111952 0.028 Uiso 1 1 calc R U . . .
C01N C 0.2258(3) 0.15678(16) 0.94266(16) 0.0241(7) Uani 1 1 d . . . . .
H01N H 0.231260 0.104915 0.939538 0.029 Uiso 1 1 calc R U . . .
C01O C 0.7872(3) 0.85708(17) -0.21300(17) 0.0227(7) Uani 1 1 d . . . . .
C01P C 0.8394(3) 0.35106(16) -0.07808(17) 0.0220(7) Uani 1 1 d . . . . .
C01Q C 0.1416(3) 0.62455(18) 0.41928(18) 0.0285(8) Uani 1 1 d . . . . .
C01R C 0.2603(3) 0.32713(17) 0.71525(16) 0.0221(7) Uani 1 1 d . . . . .
C01S C 0.4128(2) 0.38360(17) 0.33075(15) 0.0202(7) Uani 1 1 d . . . . .
C01T C 0.3444(3) 0.63634(18) 0.44655(17) 0.0251(7) Uani 1 1 d . . . . .
C01U C 0.5089(3) 0.18061(18) 0.43335(18) 0.0295(8) Uani 1 1 d . . . . .
C01V C 0.4140(3) 0.47325(16) 0.28482(17) 0.0289(8) Uani 1 1 d . . . . .
H01V H 0.445605 0.501080 0.228582 0.035 Uiso 1 1 calc R U . . .
C01W C 0.3642(3) 0.51551(17) 0.33073(16) 0.0279(8) Uani 1 1 d . . . . .
H01W H 0.358793 0.574832 0.307732 0.033 Uiso 1 1 calc R U . . .
C01X C 0.2373(3) 0.47202(17) 0.62448(17) 0.0318(8) Uani 1 1 d . . . . .
H01X H 0.221572 0.529673 0.610166 0.038 Uiso 1 1 calc R U . . .
C01Y C 0.4099(3) 0.14226(18) 0.76066(17) 0.0301(8) Uani 1 1 d . . . . .
C01Z C 0.3077(3) 0.19514(17) 0.38993(17) 0.0249(7) Uani 1 1 d . . . . .
C020 C 0.3254(3) 0.72325(19) 0.41999(18) 0.0311(8) Uani 1 1 d . . . . .
C021 C 0.9575(3) 0.91952(18) -0.31650(18) 0.0309(8) Uani 1 1 d . . . . .
C022 C 0.8329(3) 0.91887(18) -0.29059(18) 0.0300(8) Uani 1 1 d . . . . .
C023 C 0.2380(3) 0.41107(17) 0.70644(17) 0.0350(9) Uani 1 1 d . . . . .
H023 H 0.224882 0.423999 0.752158 0.042 Uiso 1 1 calc R U . . .
C024 C 1.0365(3) 0.8589(2) -0.26550(19) 0.0311(8) Uani 1 1 d . . . . .
C025 C 0.1207(3) 0.7111(2) 0.39325(19) 0.0389(9) Uani 1 1 d . . . . .
C026 C 0.2133(3) 0.76010(19) 0.39365(19) 0.0365(9) Uani 1 1 d . . . . .
C027 C 0.1944(3) 0.1206(2) 0.77528(17) 0.0340(8) Uani 1 1 d . . . . .
C028 C 0.2743(3) 0.1190(2) 0.4576(2) 0.0376(9) Uani 1 1 d . . . . .
C029 C 0.3600(4) 0.07396(19) 0.51284(19) 0.0446(10) Uani 1 1 d . . . . .
C02A C 0.4773(3) 0.10392(19) 0.50182(19) 0.0409(9) Uani 1 1 d . . . . .
C02B C 0.3403(4) 0.0206(2) 0.75424(19) 0.0499(11) Uani 1 1 d . . . . .
C02C C 0.2181(4) 0.0463(2) 0.7651(2) 0.0477(10) Uani 1 1 d . . . . .
C02D C 0.4361(4) 0.0684(2) 0.75163(19) 0.0427(9) Uani 1 1 d . . . . .
C02E C 0.6445(3) 0.10888(13) 1.03721(16) 0.0668(12) Uani 1 1 d G . . . .
H02E H 0.587045 0.120929 1.074191 0.080 Uiso 1 1 calc R U . . .
C02F C 0.6026(2) 0.08772(13) 0.9782(2) 0.0637(12) Uani 1 1 d G . . . .
H02F H 0.517209 0.085609 0.975624 0.076 Uiso 1 1 calc R U . . .
C02G C 0.6885(4) 0.06970(13) 0.92289(15) 0.0619(12) Uani 1 1 d G . . . .
H02G H 0.660473 0.055546 0.883376 0.074 Uiso 1 1 calc R U . . .
C02H C 0.8161(3) 0.07285(13) 0.92667(17) 0.0650(12) Uani 1 1 d G . . . .
H02H H 0.873572 0.060802 0.889696 0.078 Uiso 1 1 calc R U . . .
C02I C 0.8580(2) 0.09401(14) 0.9857(2) 0.0714(14) Uani 1 1 d G . . . .
H02I H 0.943410 0.096121 0.988263 0.086 Uiso 1 1 calc R U . . .
C02J C 0.7722(4) 0.11203(13) 1.04100(16) 0.0695(14) Uani 1 1 d G U . . .
H02J H 0.800148 0.126184 1.080511 0.083 Uiso 1 1 calc R U . . .
C185 C 0.9843(3) 0.45087(14) 0.2683(2) 0.0744(14) Uani 1 1 d G . . . .
H185 H 1.009272 0.505971 0.231695 0.089 Uiso 1 1 calc R U . . .
C186 C 0.8976(3) 0.4118(2) 0.24580(14) 0.0676(12) Uani 1 1 d G . . . .
H186 H 0.864634 0.440745 0.194087 0.081 Uiso 1 1 calc R U . . .
C187 C 0.8602(2) 0.3294(2) 0.3006(2) 0.0719(13) Uani 1 1 d G . . . .
H187 H 0.802245 0.303294 0.285493 0.086 Uiso 1 1 calc R U . . .
C188 C 0.9095(3) 0.28617(14) 0.3779(2) 0.0767(14) Uani 1 1 d G . . . .
H188 H 0.884495 0.231070 0.414507 0.092 Uiso 1 1 calc R U . . .
C189 C 0.9962(3) 0.3252(3) 0.40040(15) 0.0786(14) Uani 1 1 d G U . . .
H189 H 1.029133 0.296295 0.452116 0.094 Uiso 1 1 calc R U . . .
C190 C 1.0335(2) 0.4076(3) 0.3456(3) 0.0814(15) Uani 1 1 d G . . . .
H190 H 1.091523 0.433745 0.360711 0.098 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C01A S001 C01L 92.89(12) . . ?
C015 S002 C013 93.09(12) 2_666 . ?
C017 S003 C01S 92.88(13) . . ?
C016 S004 C01H 92.85(12) . . ?
C01R S005 C01F 92.80(13) . . ?
C015 C00V C016 128.0(2) . . ?
C015 C00V C00Y 116.1(2) . . ?
C016 C00V C00Y 115.9(2) . . ?
C01A C00W C01H 126.8(2) . . ?
C01A C00W C012 117.8(2) . . ?
C01H C00W C012 115.4(2) . . ?
C01F C00X C017 127.9(2) . . ?
C01F C00X C010 115.6(2) . . ?
C017 C00X C010 116.3(2) . . ?
C01O C00Y C01E 116.2(2) . . ?
C01O C00Y C00V 123.2(3) . . ?
C01E C00Y C00V 120.6(2) . . ?
C01L C00Z C01S 128.1(2) . . ?
C01L C00Z C019 117.1(2) . . ?
C01S C00Z C019 114.8(2) . . ?
C01Q C010 C01T 116.3(3) . . ?
C01Q C010 C00X 123.0(2) . . ?
C01T C010 C00X 120.7(2) . . ?
F009 C011 C01I 120.1(3) . . ?
F009 C011 C01C 120.0(3) . . ?
C01I C011 C01C 119.9(3) . . ?
C01P C012 C014 116.2(3) . . ?
C01P C012 C00W 122.9(2) . . ?
C014 C012 C00W 120.6(3) . . ?
C01N C013 C01B 126.8(2) . . ?
C01N C013 S002 109.0(2) . . ?
C01B C013 S002 124.23(19) . . ?
F008 C014 C01I 118.0(3) . . ?
F008 C014 C012 120.1(2) . . ?
C01I C014 C012 121.9(3) . . ?
C00V C015 C01D 127.3(2) . 2_666 ?
C00V C015 S002 123.8(2) . 2_666 ?
C01D C015 S002 108.90(19) 2_666 2_666 ?
C01K C016 C00V 126.2(2) . . ?
C01K C016 S004 109.22(19) . . ?
C00V C016 S004 124.53(19) . . ?
C01W C017 C00X 126.7(2) . . ?
C01W C017 S003 108.9(2) . . ?
C00X C017 S003 124.2(2) . . ?
C01K C018 C01H 114.8(2) . . ?
C01K C018 H018 122.6 . . ?
C01H C018 H018 122.6 . . ?
C01U C019 C01Z 116.4(2) . . ?
C01U C019 C00Z 122.1(2) . . ?
C01Z C019 C00Z 121.2(2) . . ?
C00W C01A C01M 127.2(2) . . ?
C00W C01A S001 124.17(19) . . ?
C01M C01A S001 108.61(19) . . ?
C01R C01B C013 127.0(2) . . ?
C01R C01B C01G 117.4(2) . . ?
C013 C01B C01G 115.6(2) . . ?
F00E C01C C011 119.3(3) . . ?
F00E C01C C01P 121.5(3) . . ?
C011 C01C C01P 119.2(3) . . ?
C01N C01D C015 114.2(2) . 2_666 ?
C01N C01D H01D 122.9 . . ?
C015 C01D H01D 122.9 2_666 . ?
F00C C01E C024 117.6(3) . . ?
F00C C01E C00Y 119.9(2) . . ?
C024 C01E C00Y 122.5(3) . . ?
C01X C01F C00X 126.0(2) . . ?
C01X C01F S005 109.09(19) . . ?
C00X C01F S005 124.9(2) . . ?
C027 C01G C01Y 116.5(3) . . ?
C027 C01G C01B 122.5(3) . . ?
C01Y C01G C01B 121.0(3) . . ?
C018 C01H C00W 127.2(2) . . ?
C018 C01H S004 108.94(18) . . ?
C00W C01H S004 123.87(19) . . ?
F00A C01I C011 120.0(3) . . ?
F00A C01I C014 120.0(3) . . ?
C011 C01I C014 120.0(3) . . ?
C01M C01J C01L 114.9(2) . . ?
C01M C01J H01J 122.6 . . ?
C01L C01J H01J 122.6 . . ?
C018 C01K C016 114.2(2) . . ?
C018 C01K H01K 122.9 . . ?
C016 C01K H01K 122.9 . . ?
C00Z C01L C01J 127.2(2) . . ?
C00Z C01L S001 124.0(2) . . ?
C01J C01L S001 108.8(2) . . ?
C01J C01M C01A 114.9(2) . . ?
C01J C01M H01M 122.6 . . ?
C01A C01M H01M 122.6 . . ?
C01D C01N C013 114.7(2) . . ?
C01D C01N H01N 122.6 . . ?
C013 C01N H01N 122.6 . . ?
F006 C01O C00Y 119.3(2) . . ?
F006 C01O C022 118.7(3) . . ?
C00Y C01O C022 121.9(3) . . ?
F007 C01P C012 119.6(2) . . ?
F007 C01P C01C 117.7(3) . . ?
C012 C01P C01C 122.8(3) . . ?
F00K C01Q C010 119.8(3) . . ?
F00K C01Q C025 118.2(3) . . ?
C010 C01Q C025 122.0(3) . . ?
C01B C01R C023 131.2(3) . . ?
C01B C01R S005 119.7(2) . . ?
C023 C01R S005 109.13(19) . . ?
C01V C01S C00Z 132.5(2) . . ?
C01V C01S S003 109.1(2) . . ?
C00Z C01S S003 118.40(19) . . ?
F00J C01T C020 119.2(3) . . ?
F00J C01T C010 118.3(2) . . ?
C020 C01T C010 122.5(3) . . ?
F00G C01U C019 119.6(3) . . ?
F00G C01U C02A 118.3(3) . . ?
C019 C01U C02A 122.1(3) . . ?
C01W C01V C01S 113.7(2) . . ?
C01W C01V H01V 123.2 . . ?
C01S C01V H01V 123.2 . . ?
C01V C01W C017 115.4(2) . . ?
C01V C01W H01W 122.3 . . ?
C017 C01W H01W 122.3 . . ?
C023 C01X C01F 114.9(3) . . ?
C023 C01X H01X 122.6 . . ?
C01F C01X H01X 122.6 . . ?
F00D C01Y C02D 117.7(3) . . ?
F00D C01Y C01G 119.8(3) . . ?
C02D C01Y C01G 122.5(3) . . ?
F00B C01Z C028 117.9(3) . . ?
F00B C01Z C019 119.7(2) . . ?
C028 C01Z C019 122.4(3) . . ?
F00L C020 C026 120.8(3) . . ?
F00L C020 C01T 119.8(3) . . ?
C026 C020 C01T 119.4(3) . . ?
F00H C021 C024 120.6(3) . . ?
F00H C021 C022 119.8(3) . . ?
C024 C021 C022 119.6(3) . . ?
F00F C022 C021 120.5(3) . . ?
F00F C022 C01O 119.4(3) . . ?
C021 C022 C01O 120.1(3) . . ?
C01X C023 C01R 114.0(3) . . ?
C01X C023 H023 123.0 . . ?
C01R C023 H023 123.0 . . ?
F00M C024 C021 119.6(3) . . ?
F00M C024 C01E 120.7(3) . . ?
C021 C024 C01E 119.6(3) . . ?
F00T C025 C026 119.2(3) . . ?
F00T C025 C01Q 120.7(3) . . ?
C026 C025 C01Q 120.1(3) . . ?
F00N C026 C020 119.7(3) . . ?
F00N C026 C025 120.5(3) . . ?
C020 C026 C025 119.7(3) . . ?
F00I C027 C01G 119.3(3) . . ?
F00I C027 C02C 118.3(3) . . ?
C01G C027 C02C 122.3(3) . . ?
F00O C028 C029 120.8(3) . . ?
F00O C028 C01Z 120.0(3) . . ?
C029 C028 C01Z 119.2(3) . . ?
F00Q C029 C028 119.5(3) . . ?
F00Q C029 C02A 119.9(3) . . ?
C028 C029 C02A 120.6(3) . . ?
F00P C02A C029 120.2(3) . . ?
F00P C02A C01U 120.5(3) . . ?
C029 C02A C01U 119.3(3) . . ?
F00R C02B C02D 120.8(4) . . ?
F00R C02B C02C 118.8(4) . . ?
C02D C02B C02C 120.3(3) . . ?
F00U C02C C02B 121.5(3) . . ?
F00U C02C C027 119.5(4) . . ?
C02B C02C C027 118.9(3) . . ?
F00S C02D C02B 119.7(3) . . ?
F00S C02D C01Y 120.7(3) . . ?
C02B C02D C01Y 119.5(4) . . ?
C02F C02E C02J 120.0 . . ?
C02F C02E H02E 120.0 . . ?
C02J C02E H02E 120.0 . . ?
C02G C02F C02E 120.0 . . ?
C02G C02F H02F 120.0 . . ?
C02E C02F H02F 120.0 . . ?
C02F C02G C02H 120.0 . . ?
C02F C02G H02G 120.0 . . ?
C02H C02G H02G 120.0 . . ?
C02G C02H C02I 120.0 . . ?
C02G C02H H02H 120.0 . . ?
C02I C02H H02H 120.0 . . ?
C02J C02I C02H 120.0 . . ?
C02J C02I H02I 120.0 . . ?
C02H C02I H02I 120.0 . . ?
C02I C02J C02E 120.0 . . ?
C02I C02J H02J 120.0 . . ?
C02E C02J H02J 120.0 . . ?
C186 C185 C190 120.0 . . ?
C186 C185 H185 120.0 . . ?
C190 C185 H185 120.0 . . ?
C187 C186 C185 120.0 . . ?
C187 C186 H186 120.0 . . ?
C185 C186 H186 120.0 . . ?
C186 C187 C188 120.0 . . ?
C186 C187 H187 120.0 . . ?
C188 C187 H187 120.0 . . ?
C187 C188 C189 120.0 . . ?
C187 C188 H188 120.0 . . ?
C189 C188 H188 120.0 . . ?
C190 C189 C188 120.0 . . ?
C190 C189 H189 120.0 . . ?
C188 C189 H189 120.0 . . ?
C189 C190 C185 120.0 . . ?
C189 C190 H190 120.0 . . ?
C185 C190 H190 120.0 . . ?
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
S001 C01A 1.757(3) . ?
S001 C01L 1.758(2) . ?
S002 C015 1.745(2) 2_666 ?
S002 C013 1.745(3) . ?
S003 C017 1.743(3) . ?
S003 C01S 1.753(3) . ?
S004 C016 1.745(2) . ?
S004 C01H 1.747(2) . ?
S005 C01R 1.749(3) . ?
S005 C01F 1.750(2) . ?
F006 C01O 1.345(3) . ?
F007 C01P 1.349(3) . ?
F008 C014 1.339(3) . ?
F009 C011 1.344(3) . ?
F00A C01I 1.346(3) . ?
F00B C01Z 1.336(3) . ?
F00C C01E 1.350(3) . ?
F00D C01Y 1.343(3) . ?
F00E C01C 1.338(3) . ?
F00F C022 1.349(3) . ?
F00G C01U 1.343(3) . ?
F00H C021 1.339(3) . ?
F00I C027 1.341(3) . ?
F00J C01T 1.342(3) . ?
F00K C01Q 1.343(3) . ?
F00L C020 1.350(3) . ?
F00M C024 1.345(3) . ?
F00N C026 1.345(3) . ?
F00O C028 1.346(3) . ?
F00P C02A 1.337(3) . ?
F00Q C029 1.348(3) . ?
F00R C02B 1.343(3) . ?
F00S C02D 1.342(4) . ?
F00T C025 1.336(3) . ?
F00U C02C 1.341(3) . ?
C00V C015 1.401(3) . ?
C00V C016 1.406(3) . ?
C00V C00Y 1.498(3) . ?
C00W C01A 1.402(3) . ?
C00W C01H 1.411(3) . ?
C00W C012 1.496(3) . ?
C00X C01F 1.399(3) . ?
C00X C017 1.406(3) . ?
C00X C010 1.505(3) . ?
C00Y C01O 1.375(3) . ?
C00Y C01E 1.384(4) . ?
C00Z C01L 1.392(3) . ?
C00Z C01S 1.411(3) . ?
C00Z C019 1.503(3) . ?
C010 C01Q 1.367(3) . ?
C010 C01T 1.383(3) . ?
C011 C01I 1.359(4) . ?
C011 C01C 1.373(4) . ?
C012 C01P 1.371(4) . ?
C012 C014 1.389(3) . ?
C013 C01N 1.402(3) . ?
C013 C01B 1.406(3) . ?
C014 C01I 1.382(4) . ?
C015 C01D 1.412(3) 2_666 ?
C016 C01K 1.402(3) . ?
C017 C01W 1.398(3) . ?
C018 C01K 1.369(3) . ?
C018 C01H 1.399(3) . ?
C018 H018 0.9300 . ?
C019 C01U 1.374(4) . ?
C019 C01Z 1.383(3) . ?
C01A C01M 1.407(3) . ?
C01B C01R 1.395(3) . ?
C01B C01G 1.501(3) . ?
C01C C01P 1.381(4) . ?
C01D C01N 1.367(3) . ?
C01D H01D 0.9300 . ?
C01E C024 1.373(4) . ?
C01F C01X 1.398(3) . ?
C01G C027 1.373(4) . ?
C01G C01Y 1.384(4) . ?
C01J C01M 1.366(3) . ?
C01J C01L 1.402(3) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01O C022 1.381(4) . ?
C01Q C025 1.380(4) . ?
C01R C023 1.409(3) . ?
C01S C01V 1.409(3) . ?
C01T C020 1.382(4) . ?
C01U C02A 1.384(4) . ?
C01V C01W 1.368(4) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X C023 1.371(3) . ?
C01X H01X 0.9300 . ?
C01Y C02D 1.376(4) . ?
C01Z C028 1.377(4) . ?
C020 C026 1.355(4) . ?
C021 C024 1.362(4) . ?
C021 C022 1.364(4) . ?
C023 H023 0.9300 . ?
C025 C026 1.366(4) . ?
C027 C02C 1.391(4) . ?
C028 C029 1.360(4) . ?
C029 C02A 1.363(4) . ?
C02B C02D 1.361(4) . ?
C02B C02C 1.375(5) . ?
C02E C02F 1.3900 . ?
C02E C02J 1.3900 . ?
C02E H02E 0.9300 . ?
C02F C02G 1.3900 . ?
C02F H02F 0.9300 . ?
C02G C02H 1.3900 . ?
C02G H02G 0.9300 . ?
C02H C02I 1.3900 . ?
C02H H02H 0.9300 . ?
C02I C02J 1.3900 . ?
C02I H02I 0.9300 . ?
C02J H02J 0.9300 . ?
C185 C186 1.3900 . ?
C185 C190 1.3900 . ?
C185 H185 0.9300 . ?
C186 C187 1.3900 . ?
C186 H186 0.9300 . ?
C187 C188 1.3900 . ?
C187 H187 0.9300 . ?
C188 C189 1.3900 . ?
C188 H188 0.9300 . ?
C189 C190 1.3900 . ?
C189 H189 0.9300 . ?
C190 H190 0.9300 . ?
