#------------------------------------------------------------------------------
#$Date: 2025-07-30 08:51:54 +0300 (Wed, 30 Jul 2025) $
#$Revision: 301408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134737.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_4134737
loop_
_publ_author_name
'Gonzalez-Rodriguez, Edgar'
'Abdo, Miguel A.'
'Dos Passos Gomes, Gabriel'
'Ayad, Suliman'
'White, Frankie D.'
'Tsvetkov, Nikolay P.'
'Hanson, Kenneth'
'Alabugin, Igor V.'
_publ_section_title
;
 Twofold π-Extension of Polyarenes via Double and Triple Radical Alkyne
 peri-Annulations: Radical Cascades Converging on the Same Aromatic
 Core.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01856
_journal_year                    2020
_chemical_formula_moiety         'C32 H18 I2'
_chemical_formula_sum            'C32 H18 I2'
_chemical_formula_weight         656.26
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                102.391(3)
_cell_angle_beta                 99.151(3)
_cell_angle_gamma                115.642(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2973(10)
_cell_length_b                   10.4393(11)
_cell_length_c                   15.0098(15)
_cell_measurement_reflns_used    6681
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.494
_cell_measurement_theta_min      2.281
_cell_volume                     1229.1(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0419
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18895
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.767
_diffrn_reflns_theta_min         2.282
_exptl_absorpt_coefficient_mu    2.577
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1167 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.9179.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 2317 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11174
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0654
_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)+(0.0300P)²+0.5170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.962
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                6759
_reflns_number_total             11174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            3f'_double_periannulations.cif
_cod_data_source_block           nik_chi_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'n/a' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H36 I4'
_cod_original_formula_weight         1312.53
_cod_original_formula_moiety         '2(C32 H18 I2)'
_cod_original_formula_units_Z            1
_cod_database_code               4134737
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   33.855
_shelx_estimated_absorpt_t_min   2.289
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5C(H008), C20C(H009), C60C(H00P), C41C(H00R), C10C(H00S), C53C(H00T),
 C50C(H00V), C43C(H00W), C11C(H010), C54C(H013), C64C(H015), C56C(H016),
 C44C(H017), C31C(H018), C21C(H019), C4C(H01A), C47C(H01B), C12C(H01D),
 C29C(H01E), C24C(H01F), C30C(H01G), C33C(H01H), C28C(H01I), C14C(H01K),
 C36C(H01L), C63C(H01M), C35C(H01N), C2C(H01O), C37C(H01P), C62C(H01Q),
 C1C(H01R), C34C(H01S), C25C(H01T), C32C(H01U), C61C(H01V), C3C(H01W)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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
I001 I 0.12144(12) 0.51555(10) 0.80512(6) 0.0676(3) Uani 1 1 d . . . . .
I002 I 0.31656(12) 0.21055(10) 0.19493(6) 0.0681(3) Uani 1 1 d . . . . .
I003 I -0.09468(11) 0.36095(12) 0.00759(6) 0.0820(4) Uani 1 1 d . . . . .
I004 I 0.89779(11) 0.85349(12) 0.99247(6) 0.0819(4) Uani 1 1 d . . . . .
C005 C 0.4614(15) 0.3875(14) 0.5431(9) 0.033(3) Uani 1 1 d . . . . .
C006 C 0.0765(17) 0.4674(15) 0.5067(9) 0.041(3) Uani 1 1 d . . . . .
C007 C 0.7326(14) 0.5947(13) 0.5460(8) 0.039(3) Uani 1 1 d . . . . .
C008 C 0.3698(15) 0.5845(13) 0.1046(9) 0.046(3) Uani 1 1 d . . . . .
H008 H 0.3765 0.5009 0.1122 0.056 Uiso 1 1 calc R . . . .
C009 C 0.1268(17) 0.5158(17) 0.6057(9) 0.047(4) Uani 1 1 d . . . . .
H009 H 0.2259 0.6034 0.6394 0.056 Uiso 1 1 calc R . . . .
C00A C -0.1451(15) 0.3010(13) 0.3570(8) 0.036(3) Uani 1 1 d . . . . .
C00B C -0.0823(16) 0.3428(15) 0.4573(9) 0.036(3) Uani 1 1 d . . . . .
C00C C 0.5701(17) 0.4604(14) 0.4938(9) 0.040(3) Uani 1 1 d . . . . .
C00D C 0.2719(16) 0.6292(15) 0.1459(9) 0.041(4) Uani 1 1 d . . . . .
C00E C 0.1230(17) 0.5031(13) 0.3534(8) 0.037(3) Uani 1 1 d . . . . .
C00F C 1.1247(16) 0.9825(16) 0.8544(8) 0.044(4) Uani 1 1 d . . . . .
C00G C -0.1805(16) 0.2593(14) 0.5098(9) 0.037(3) Uani 1 1 d . . . . .
C00H C 0.6549(14) 0.5809(12) 0.6970(8) 0.033(3) Uani 1 1 d . . . . .
C00I C 0.3694(18) 0.2745(16) 0.3448(9) 0.047(4) Uani 1 1 d . . . . .
C00J C 0.9299(14) 0.7817(13) 0.6993(8) 0.036(3) Uani 1 1 d . . . . .
C00K C 0.0051(15) 0.4290(14) 0.1553(8) 0.042(3) Uani 1 1 d . . . . .
C00L C 0.1839(14) 0.5474(14) 0.4533(9) 0.039(3) Uani 1 1 d . . . . .
C00M C 0.2290(14) 0.5814(12) 0.3003(8) 0.035(3) Uani 1 1 d . . . . .
C00N C 0.1628(15) 0.5411(13) 0.1986(8) 0.038(3) Uani 1 1 d . . . . .
C00O C -0.0403(14) 0.3860(12) 0.3029(8) 0.034(3) Uani 1 1 d . . . . .
C00P C 1.2659(15) 0.9816(13) 0.8955(9) 0.048(3) Uani 1 1 d . . . . .
H00P H 1.2646 0.8903 0.8880 0.057 Uiso 1 1 calc R . . . .
C00Q C 0.9662(15) 0.8432(13) 0.8012(9) 0.041(3) Uani 1 1 d . . . . .
C00R C 0.5218(19) 0.4109(18) 0.3941(10) 0.052(4) Uani 1 1 d . . . . .
H00R H 0.5872 0.4653 0.3607 0.062 Uiso 1 1 calc R . . . .
C00S C 0.3913(15) 0.6950(13) 0.3496(8) 0.043(3) Uani 1 1 d . . . . .
H00S H 0.4600 0.7456 0.3161 0.052 Uiso 1 1 calc R . . . .
C00T C 1.0053(16) 0.7874(14) 0.5536(9) 0.052(4) Uani 1 1 d . . . . .
H00T H 1.0815 0.8319 0.5217 0.062 Uiso 1 1 calc R . . . .
C00U C 0.7728(16) 0.6525(14) 0.6472(9) 0.037(3) Uani 1 1 d . . . . .
C00V C 0.8516(16) 0.6616(13) 0.5031(9) 0.049(3) Uani 1 1 d . . . . .
H00V H 0.8289 0.6215 0.4377 0.058 Uiso 1 1 calc R . . . .
C00W C 0.2021(16) 0.1785(15) 0.5419(10) 0.044(4) Uani 1 1 d . . . . .
H00W H 0.1021 0.0912 0.5093 0.053 Uiso 1 1 calc R . . . .
C00X C 0.023(2) 0.4283(17) 0.6552(9) 0.048(4) Uani 1 1 d . . . . .
C00Y C 0.1165(16) 0.0432(14) 0.3396(8) 0.040(3) Uani 1 1 d . . . . .
C00Z C -0.1211(18) 0.3025(15) 0.6096(9) 0.043(3) Uani 1 1 d . . . . .
C010 C 0.4509(16) 0.7330(14) 0.4451(9) 0.054(4) Uani 1 1 d . . . . .
H010 H 0.5597 0.8082 0.4767 0.065 Uiso 1 1 calc R . . . .
C011 C 0.8500(15) 0.7735(14) 0.8447(8) 0.044(3) Uani 1 1 d . . . . .
C012 C 0.2683(16) 0.1935(15) 0.3899(9) 0.042(3) Uani 1 1 d . . . . .
C013 C 1.0429(16) 0.8445(13) 0.6501(9) 0.046(3) Uani 1 1 d . . . . .
H013 H 1.1463 0.9273 0.6837 0.056 Uiso 1 1 calc R . . . .
C014 C 0.4990(16) 0.4440(14) 0.6431(8) 0.041(3) Uani 1 1 d . . . . .
C015 C 1.4102(15) 1.1119(15) 0.9477(8) 0.050(3) Uani 1 1 d . . . . .
H015 H 1.5054 1.1091 0.9751 0.061 Uiso 1 1 calc R . . . .
C016 C 0.6979(15) 0.6458(13) 0.7928(8) 0.043(3) Uani 1 1 d . . . . .
H016 H 0.6223 0.6030 0.8255 0.051 Uiso 1 1 calc R . . . .
C017 C 0.2429(17) 0.2351(16) 0.6372(10) 0.055(4) Uani 1 1 d . . . . .
H017 H 0.1713 0.1838 0.6692 0.066 Uiso 1 1 calc R . . . .
C018 C -0.409(2) 0.0169(19) 0.7535(11) 0.068(5) Uani 1 1 d . . . . .
H018 H -0.4730 -0.0460 0.7836 0.081 Uiso 1 1 calc R . . . .
C019 C -0.3008(16) 0.1776(14) 0.3112(9) 0.042(3) Uani 1 1 d . . . . .
H019 H -0.3416 0.1483 0.2454 0.050 Uiso 1 1 calc R . . . .
C01A C 0.4589(15) 0.6630(14) 0.0516(8) 0.054(3) Uani 1 1 d . . . . .
H01A H 0.5240 0.6313 0.0223 0.064 Uiso 1 1 calc R . . . .
C01B C 0.3881(16) 0.3674(14) 0.6895(9) 0.045(3) Uani 1 1 d . . . . .
H01B H 0.4111 0.4046 0.7551 0.054 Uiso 1 1 calc R . . . .
C01C C 0.3109(16) 0.2512(14) 0.4907(9) 0.040(3) Uani 1 1 d . . . . .
C01D C 0.3467(18) 0.6576(14) 0.4965(9) 0.053(4) Uani 1 1 d . . . . .
H01D H 0.3896 0.6833 0.5619 0.063 Uiso 1 1 calc R . . . .
C01E C -0.2203(16) 0.0716(14) 0.6580(8) 0.044(3) Uani 1 1 d . . . . .
H01E H -0.1565 0.0443 0.6245 0.053 Uiso 1 1 calc R . . . .
C01F C -0.3965(16) 0.0973(15) 0.3614(9) 0.048(4) Uani 1 1 d . . . . .
H01F H -0.5012 0.0152 0.3293 0.058 Uiso 1 1 calc R . . . .
C01G C -0.3148(17) -0.0226(15) 0.7032(9) 0.054(3) Uani 1 1 d . . . . .
H01G H -0.3145 -0.1126 0.6994 0.064 Uiso 1 1 calc R . . . .
C01H C -0.161(2) -0.2352(19) 0.2476(11) 0.066(5) Uani 1 1 d . . . . .
H01H H -0.2557 -0.3281 0.2182 0.079 Uiso 1 1 calc R . . . .
C01I C -0.3129(19) 0.2413(18) 0.7128(11) 0.069(4) Uani 1 1 d . . . . .
H01I H -0.3133 0.3313 0.7168 0.083 Uiso 1 1 calc R . . . .
C01J C -0.2196(17) 0.2055(16) 0.6619(10) 0.045(4) Uani 1 1 d . . . . .
C01K C -0.0967(16) 0.3514(15) 0.2057(9) 0.051(4) Uani 1 1 d . . . . .
H01K H -0.2045 0.2751 0.1731 0.062 Uiso 1 1 calc R . . . .
C01L C 0.1210(15) -0.0867(13) 0.3418(8) 0.041(3) Uani 1 1 d . . . . .
H01L H 0.2187 -0.0807 0.3744 0.050 Uiso 1 1 calc R . . . .
C01M C 1.4111(18) 1.2451(16) 0.9584(9) 0.064(4) Uani 1 1 d . . . . .
H01M H 1.5078 1.3336 0.9940 0.076 Uiso 1 1 calc R . . . .
C01N C -0.0194(18) -0.2266(14) 0.2959(9) 0.052(3) Uani 1 1 d . . . . .
H01N H -0.0159 -0.3135 0.2985 0.062 Uiso 1 1 calc R . . . .
C01O C 0.3567(18) 0.8331(16) 0.0813(10) 0.059(4) Uani 1 1 d . . . . .
H01O H 0.3510 0.9171 0.0739 0.071 Uiso 1 1 calc R . . . .
C01P C -0.0249(19) 0.0297(16) 0.2877(11) 0.074(5) Uani 1 1 d . . . . .
H01P H -0.0277 0.1159 0.2829 0.089 Uiso 1 1 calc R . . . .
C01Q C 1.2756(18) 1.2514(15) 0.9188(10) 0.059(4) Uani 1 1 d . . . . .
H01Q H 1.2781 1.3431 0.9257 0.071 Uiso 1 1 calc R . . . .
C01R C 0.4519(17) 0.7870(16) 0.0421(9) 0.058(4) Uani 1 1 d . . . . .
H01R H 0.5149 0.8407 0.0075 0.070 Uiso 1 1 calc R . . . .
C01S C -0.1651(18) -0.1071(18) 0.2417(11) 0.080(5) Uani 1 1 d . . . . .
H01S H -0.2613 -0.1128 0.2071 0.096 Uiso 1 1 calc R . . . .
C01T C -0.3380(17) 0.1380(16) 0.4587(9) 0.044(4) Uani 1 1 d . . . . .
H01T H -0.4049 0.0833 0.4915 0.053 Uiso 1 1 calc R . . . .
C01U C -0.407(2) 0.150(2) 0.7586(11) 0.081(5) Uani 1 1 d . . . . .
H01U H -0.4683 0.1795 0.7930 0.097 Uiso 1 1 calc R . . . .
C01V C 1.1318(18) 1.1184(18) 0.8675(10) 0.060(4) Uani 1 1 d . . . . .
H01V H 1.0367 1.1221 0.8410 0.072 Uiso 1 1 calc R . . . .
C01W C 0.2660(18) 0.7511(18) 0.1339(10) 0.058(4) Uani 1 1 d . . . . .
H01W H 0.1990 0.7819 0.1618 0.069 Uiso 1 1 calc R . . . .
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'
I I -0.4742 1.8119 '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
C00C C005 C01C 118.8(12) . . ?
C014 C005 C00C 121.5(11) . . ?
C014 C005 C01C 119.7(12) . . ?
C009 C006 C00B 119.4(12) . . ?
C009 C006 C00L 120.8(13) . . ?
C00B C006 C00L 119.8(11) . . ?
C00U C007 C00C 118.6(11) . . ?
C00V C007 C00C 123.3(11) . . ?
C00V C007 C00U 118.0(11) . . ?
C00D C008 H008 120.0 . . ?
C00D C008 C01A 119.9(13) . . ?
C01A C008 H008 120.0 . . ?
C006 C009 H009 120.5 . . ?
C006 C009 C00X 118.9(13) . . ?
C00X C009 H009 120.5 . . ?
C00B C00A C00O 119.6(10) . . ?
C019 C00A C00B 118.9(11) . . ?
C019 C00A C00O 121.4(10) . . ?
C006 C00B C00A 120.7(12) . . ?
C006 C00B C00G 119.2(12) . . ?
C00A C00B C00G 120.1(12) . . ?
C005 C00C C007 120.5(11) . . ?
C005 C00C C00R 120.1(12) . . ?
C00R C00C C007 119.3(12) . . ?
C008 C00D C00N 122.0(13) . . ?
C01W C00D C008 118.5(12) . . ?
C01W C00D C00N 119.4(13) . . ?
C00L C00E C00M 119.4(11) . . ?
C00O C00E C00L 122.0(11) . . ?
C00O C00E C00M 118.6(11) . . ?
C00P C00F C00Q 122.6(13) . . ?
C01V C00F C00P 117.1(12) . . ?
C01V C00F C00Q 120.2(13) . . ?
C00Z C00G C00B 120.5(12) . . ?
C01T C00G C00B 117.6(12) . . ?
C01T C00G C00Z 121.9(11) . . ?
C00U C00H C014 119.2(11) . . ?
C016 C00H C00U 117.3(10) . . ?
C016 C00H C014 123.5(11) . . ?
C00R C00I I002 114.2(11) . . ?
C012 C00I I002 122.7(10) . . ?
C012 C00I C00R 123.0(13) . . ?
C00U C00J C00Q 119.1(11) . . ?
C013 C00J C00Q 122.2(10) . . ?
C013 C00J C00U 118.7(11) . . ?
C00N C00K I003 120.7(9) . . ?
C00N C00K C01K 122.2(11) . . ?
C01K C00K I003 117.1(9) . . ?
C00E C00L C006 119.2(11) . . ?
C01D C00L C006 122.3(12) . . ?
C01D C00L C00E 118.4(11) . . ?
C00N C00M C00E 119.1(11) . . ?
C00S C00M C00E 118.8(11) . . ?
C00S C00M C00N 122.1(10) . . ?
C00K C00N C00D 122.8(11) . . ?
C00K C00N C00M 119.0(11) . . ?
C00M C00N C00D 118.1(11) . . ?
C00E C00O C00A 118.4(10) . . ?
C01K C00O C00A 121.8(11) . . ?
C01K C00O C00E 119.8(11) . . ?
C00F C00P H00P 119.1 . . ?
C00F C00P C015 121.9(13) . . ?
C015 C00P H00P 119.1 . . ?
C00J C00Q C00F 119.1(11) . . ?
C011 C00Q C00F 122.2(11) . . ?
C011 C00Q C00J 118.7(11) . . ?
C00C C00R C00I 118.5(14) . . ?
C00C C00R H00R 120.7 . . ?
C00I C00R H00R 120.7 . . ?
C00M C00S H00S 119.3 . . ?
C010 C00S C00M 121.4(12) . . ?
C010 C00S H00S 119.3 . . ?
C00V C00T H00T 120.3 . . ?
C013 C00T H00T 120.3 . . ?
C013 C00T C00V 119.5(11) . . ?
C007 C00U C00H 120.4(11) . . ?
C00J C00U C007 119.6(11) . . ?
C00J C00U C00H 120.0(11) . . ?
C007 C00V C00T 122.6(11) . . ?
C007 C00V H00V 118.7 . . ?
C00T C00V H00V 118.7 . . ?
C017 C00W H00W 119.8 . . ?
C017 C00W C01C 120.4(12) . . ?
C01C C00W H00W 119.8 . . ?
C009 C00X I001 113.8(11) . . ?
C00Z C00X I001 123.7(10) . . ?
C00Z C00X C009 122.5(12) . . ?
C01L C00Y C012 120.3(11) . . ?
C01P C00Y C012 121.8(12) . . ?
C01P C00Y C01L 117.9(12) . . ?
C00G C00Z C01J 119.3(12) . . ?
C00X C00Z C00G 119.1(12) . . ?
C00X C00Z C01J 121.6(12) . . ?
C00S C010 H010 120.2 . . ?
C00S C010 C01D 119.5(11) . . ?
C01D C010 H010 120.2 . . ?
C00Q C011 I004 120.5(9) . . ?
C00Q C011 C016 121.5(11) . . ?
C016 C011 I004 117.9(9) . . ?
C00I C012 C00Y 123.5(12) . . ?
C00I C012 C01C 118.1(12) . . ?
C01C C012 C00Y 118.3(12) . . ?
C00J C013 H013 119.3 . . ?
C00T C013 C00J 121.5(11) . . ?
C00T C013 H013 119.3 . . ?
C005 C014 C00H 119.7(11) . . ?
C01B C014 C005 119.6(11) . . ?
C01B C014 C00H 120.6(10) . . ?
C00P C015 H015 120.6 . . ?
C01M C015 C00P 118.7(13) . . ?
C01M C015 H015 120.6 . . ?
C00H C016 C011 123.3(11) . . ?
C00H C016 H016 118.4 . . ?
C011 C016 H016 118.4 . . ?
C00W C017 H017 118.8 . . ?
C00W C017 C01B 122.4(13) . . ?
C01B C017 H017 118.8 . . ?
C01G C018 H018 120.5 . . ?
C01U C018 H018 120.5 . . ?
C01U C018 C01G 119.0(14) . . ?
C00A C019 H019 119.4 . . ?
C00A C019 C01F 121.3(12) . . ?
C01F C019 H019 119.4 . . ?
C008 C01A H01A 120.0 . . ?
C01R C01A C008 120.1(13) . . ?
C01R C01A H01A 120.0 . . ?
C014 C01B C017 119.7(12) . . ?
C014 C01B H01B 120.1 . . ?
C017 C01B H01B 120.1 . . ?
C00W C01C C005 118.1(12) . . ?
C012 C01C C005 120.8(13) . . ?
C012 C01C C00W 121.0(12) . . ?
C00L C01D C010 122.4(11) . . ?
C00L C01D H01D 118.8 . . ?
C010 C01D H01D 118.8 . . ?
C01G C01E H01E 119.5 . . ?
C01G C01E C01J 121.1(12) . . ?
C01J C01E H01E 119.5 . . ?
C019 C01F H01F 119.8 . . ?
C01T C01F C019 120.3(12) . . ?
C01T C01F H01F 119.8 . . ?
C018 C01G C01E 120.1(13) . . ?
C018 C01G H01G 120.0 . . ?
C01E C01G H01G 120.0 . . ?
C01N C01H H01H 119.8 . . ?
C01N C01H C01S 120.3(14) . . ?
C01S C01H H01H 119.8 . . ?
C01J C01I H01I 118.6 . . ?
C01J C01I C01U 122.9(14) . . ?
C01U C01I H01I 118.6 . . ?
C01E C01J C00Z 119.9(12) . . ?
C01I C01J C00Z 122.9(12) . . ?
C01I C01J C01E 117.2(12) . . ?
C00K C01K H01K 119.4 . . ?
C00O C01K C00K 121.3(12) . . ?
C00O C01K H01K 119.4 . . ?
C00Y C01L H01L 119.6 . . ?
C00Y C01L C01N 120.7(12) . . ?
C01N C01L H01L 119.6 . . ?
C015 C01M H01M 119.3 . . ?
C01Q C01M C015 121.5(13) . . ?
C01Q C01M H01M 119.3 . . ?
C01H C01N C01L 119.5(13) . . ?
C01H C01N H01N 120.2 . . ?
C01L C01N H01N 120.2 . . ?
C01R C01O H01O 121.1 . . ?
C01R C01O C01W 117.8(14) . . ?
C01W C01O H01O 121.1 . . ?
C00Y C01P H01P 118.8 . . ?
C00Y C01P C01S 122.4(15) . . ?
C01S C01P H01P 118.8 . . ?
C01M C01Q H01Q 120.8 . . ?
C01M C01Q C01V 118.5(14) . . ?
C01V C01Q H01Q 120.8 . . ?
C01A C01R H01R 119.4 . . ?
C01O C01R C01A 121.3(12) . . ?
C01O C01R H01R 119.4 . . ?
C01H C01S H01S 120.5 . . ?
C01P C01S C01H 119.0(15) . . ?
C01P C01S H01S 120.5 . . ?
C00G C01T H01T 119.1 . . ?
C01F C01T C00G 121.8(12) . . ?
C01F C01T H01T 119.1 . . ?
C018 C01U C01I 119.8(15) . . ?
C018 C01U H01U 120.1 . . ?
C01I C01U H01U 120.1 . . ?
C00F C01V C01Q 122.3(14) . . ?
C00F C01V H01V 118.9 . . ?
C01Q C01V H01V 118.9 . . ?
C00D C01W C01O 122.4(14) . . ?
C00D C01W H01W 118.8 . . ?
C01O C01W H01W 118.8 . . ?
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
I001 C00X 2.116(13) . ?
I002 C00I 2.114(14) . ?
I003 C00K 2.092(12) . ?
I004 C011 2.095(11) . ?
C005 C00C 1.401(17) . ?
C005 C014 1.413(16) . ?
C005 C01C 1.431(18) . ?
C006 C009 1.391(17) . ?
C006 C00B 1.414(18) . ?
C006 C00L 1.469(17) . ?
C007 C00C 1.477(17) . ?
C007 C00U 1.428(17) . ?
C007 C00V 1.370(17) . ?
C008 H008 0.9300 . ?
C008 C00D 1.361(17) . ?
C008 C01A 1.375(16) . ?
C009 H009 0.9300 . ?
C009 C00X 1.44(2) . ?
C00A C00B 1.420(16) . ?
C00A C00O 1.485(16) . ?
C00A C019 1.384(17) . ?
C00B C00G 1.431(18) . ?
C00C C00R 1.400(18) . ?
C00D C00N 1.504(17) . ?
C00D C01W 1.35(2) . ?
C00E C00L 1.410(17) . ?
C00E C00M 1.451(17) . ?
C00E C00O 1.416(16) . ?
C00F C00P 1.364(18) . ?
C00F C00Q 1.482(17) . ?
C00F C01V 1.36(2) . ?
C00G C00Z 1.408(17) . ?
C00G C01T 1.399(18) . ?
C00H C00U 1.453(17) . ?
C00H C014 1.462(16) . ?
C00H C016 1.361(15) . ?
C00I C00R 1.43(2) . ?
C00I C012 1.35(2) . ?
C00J C00Q 1.446(16) . ?
C00J C00U 1.430(17) . ?
C00J C013 1.392(16) . ?
C00K C00N 1.351(16) . ?
C00K C01K 1.398(17) . ?
C00L C01D 1.377(17) . ?
C00M C00N 1.445(16) . ?
C00M C00S 1.397(15) . ?
C00O C01K 1.379(16) . ?
C00P H00P 0.9300 . ?
C00P C015 1.376(16) . ?
C00Q C011 1.367(16) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C010 1.354(16) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.394(17) . ?
C00T C013 1.365(16) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C017 1.345(18) . ?
C00W C01C 1.422(18) . ?
C00X C00Z 1.34(2) . ?
C00Y C012 1.504(18) . ?
C00Y C01L 1.382(17) . ?
C00Y C01P 1.349(18) . ?
C00Z C01J 1.500(18) . ?
C010 H010 0.9300 . ?
C010 C01D 1.410(17) . ?
C011 C016 1.398(16) . ?
C012 C01C 1.422(17) . ?
C013 H013 0.9300 . ?
C014 C01B 1.393(17) . ?
C015 H015 0.9300 . ?
C015 C01M 1.361(18) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C01B 1.389(18) . ?
C018 H018 0.9300 . ?
C018 C01G 1.38(2) . ?
C018 C01U 1.37(2) . ?
C019 H019 0.9300 . ?
C019 C01F 1.379(17) . ?
C01A H01A 0.9300 . ?
C01A C01R 1.360(18) . ?
C01B H01B 0.9300 . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01G 1.388(17) . ?
C01E C01J 1.383(17) . ?
C01F H01F 0.9300 . ?
C01F C01T 1.375(17) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01N 1.353(19) . ?
C01H C01S 1.38(2) . ?
C01I H01I 0.9300 . ?
C01I C01J 1.358(18) . ?
C01I C01U 1.373(19) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01N 1.394(17) . ?
C01M H01M 0.9300 . ?
C01M C01Q 1.340(19) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01O C01R 1.332(19) . ?
C01O C01W 1.394(19) . ?
C01P H01P 0.9300 . ?
C01P C01S 1.376(19) . ?
C01Q H01Q 0.9300 . ?
C01Q C01V 1.384(19) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
