#------------------------------------------------------------------------------
#$Date: 2023-11-08 05:10:45 +0200 (Wed, 08 Nov 2023) $
#$Revision: 287487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312350.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312350
loop_
_publ_author_name
'Czapik, Agnieszka'
'Kwit, Marcin'
_publ_section_title
;
 Diversity of N-triphenylacetyl-L-tyrosine solvates with halogenated
 solvents.
;
_journal_coeditor_code           EF3022
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              745
_journal_page_last               756
_journal_paper_doi               10.1107/S2053229621011098
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_iupac          'C29 H25 N O4, 0.1C H2 Cl2'
_chemical_formula_moiety         'C29 H25 N O4, 0.1(C H2 Cl2)'
_chemical_formula_sum            'C29.1 H25.2 Cl0.2 N O4'
_chemical_formula_weight         459.99
_chemical_name_systematic
;
N-Triphenylacetyl-L-tyrosine dichloromethane 0.1-solvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.28862(9)
_cell_length_b                   10.34013(9)
_cell_length_c                   24.3525(2)
_cell_measurement_reflns_used    19362
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.1150
_cell_measurement_theta_min      3.5960
_cell_volume                     2338.95(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Rigaku SuperNova Single Source diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30278
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         4.646
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             969
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.143
_refine_ls_abs_structure_details
;
Flack x determined using 1770 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0501P)²+0.3540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                4225
_reflns_number_total             4276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ef3022sup1.cif
_cod_data_source_block           IV
_cod_original_formula_sum        'C29.10 H25.20 Cl0.20 N O4'
_cod_database_code               2312350
_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_min   0.840
_shelx_estimated_absorpt_t_max   0.973
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.81412(17) 0.12891(13) 0.53011(6) 0.0432(3) Uani d 1 . .
H H1 0.780708 0.056091 0.538587 0.065 Uiso d 1 . .
O O2 0.6365(2) 0.12919(15) 0.46714(7) 0.0602(5) Uani d 1 . .
O O3 0.90095(15) 0.45792(14) 0.40994(6) 0.0416(3) Uani d 1 . .
O O4 0.65854(17) 0.92669(13) 0.56752(7) 0.0450(4) Uani d 1 . .
H H4 0.573687 0.954072 0.570224 0.068 Uiso d 1 . .
N N1 0.68897(18) 0.38401(15) 0.44215(6) 0.0359(4) Uani d 1 . .
H H1A 0.595532 0.379204 0.436546 0.043 Uiso d 1 . .
C C1 0.7276(2) 0.1853(2) 0.49351(9) 0.0405(5) Uani d 1 . .
C C2 0.7471(2) 0.33120(18) 0.49275(8) 0.0352(4) Uani d 1 . .
H H2 0.851587 0.353161 0.495885 0.042 Uiso calc 1 . .
C C3 0.6654(2) 0.38112(18) 0.54362(8) 0.0363(4) Uani d 1 . .
H H3A 0.564886 0.349622 0.541929 0.044 Uiso calc 1 . .
H H3B 0.710279 0.343741 0.576911 0.044 Uiso calc 1 . .
C C4 0.6635(2) 0.52648(18) 0.54917(7) 0.0325(4) Uani d 1 . .
C C5 0.5338(2) 0.59212(19) 0.55357(9) 0.0361(4) Uani d 1 . .
H H5 0.446154 0.544931 0.552097 0.043 Uiso calc 1 . .
C C6 0.5296(2) 0.7259(2) 0.56010(9) 0.0370(4) Uani d 1 . .
H H6 0.439984 0.769486 0.563206 0.044 Uiso calc 1 . .
C C7 0.6570(2) 0.79456(18) 0.56202(8) 0.0347(4) Uani d 1 . .
C C8 0.7878(2) 0.73115(19) 0.55772(9) 0.0384(4) Uani d 1 . .
H H8 0.875349 0.778602 0.558997 0.046 Uiso calc 1 . .
C C9 0.7901(2) 0.59794(19) 0.55154(8) 0.0367(4) Uani d 1 . .
H H9 0.880008 0.554587 0.548859 0.044 Uiso calc 1 . .
C C10 0.6910(2) 0.4888(2) 0.35103(8) 0.0372(4) Uani d 1 . .
C C17 0.7711(2) 0.43977(18) 0.40353(8) 0.0349(4) Uani d 1 . .
C C11 0.7926(3) 0.4808(3) 0.29815(10) 0.0414(10) Uani d 0.763(4) A 1
C C16 0.9179(3) 0.5541(3) 0.29683(9) 0.0437(8) Uani d 0.763(4) A 1
H H16 0.943800 0.605756 0.327561 0.052 Uiso calc 0.763(4) A 1
C C15 1.0055(2) 0.5519(3) 0.25055(10) 0.0553(9) Uani d 0.763(4) A 1
H H15 1.091198 0.602022 0.249653 0.066 Uiso calc 0.763(4) A 1
C C14 0.9677(3) 0.4764(4) 0.20560(9) 0.0625(11) Uani d 0.763(4) A 1
H H14 1.027510 0.474882 0.173966 0.075 Uiso calc 0.763(4) A 1
C C13 0.8423(4) 0.4031(3) 0.20691(10) 0.0594(11) Uani d 0.763(4) A 1
H H13 0.816424 0.351474 0.176186 0.071 Uiso calc 0.763(4) A 1
C C12 0.7547(3) 0.4053(3) 0.25319(12) 0.0460(9) Uani d 0.763(4) A 1
H H12 0.669024 0.355207 0.254094 0.055 Uiso calc 0.763(4) A 1
C C21 0.5483(5) 0.4157(6) 0.3436(3) 0.0375(9) Uani d 0.829(14) A 1
C C22 0.4158(6) 0.4766(6) 0.3397(3) 0.0453(10) Uani d 0.829(14) A 1
H H22 0.410409 0.568079 0.342418 0.054 Uiso calc 0.829(14) A 1
C C23 0.2906(5) 0.4050(7) 0.3317(2) 0.0541(13) Uani d 0.829(14) A 1
H H23 0.200490 0.447964 0.328811 0.065 Uiso calc 0.829(14) A 1
C C24 0.2966(6) 0.2725(6) 0.32788(17) 0.0538(13) Uani d 0.829(14) A 1
H H24 0.211023 0.224072 0.321910 0.065 Uiso calc 0.829(14) A 1
C C25 0.4270(6) 0.2099(5) 0.33276(19) 0.0521(11) Uani d 0.829(14) A 1
H H25 0.431224 0.118259 0.330882 0.063 Uiso calc 0.829(14) A 1
C C26 0.5515(6) 0.2806(6) 0.3404(3) 0.0449(9) Uani d 0.829(14) A 1
H H26 0.640945 0.236642 0.343480 0.054 Uiso calc 0.829(14) A 1
C C31 0.6672(5) 0.6367(3) 0.35907(16) 0.0343(9) Uani d 0.829(14) A 1
C C32 0.6415(6) 0.7160(3) 0.31376(13) 0.0484(10) Uani d 0.829(14) A 1
H H32 0.636198 0.678291 0.278247 0.058 Uiso calc 0.829(14) A 1
C C33 0.6237(7) 0.8479(3) 0.31926(14) 0.0523(11) Uani d 0.829(14) A 1
H H33 0.605653 0.899437 0.287718 0.063 Uiso calc 0.829(14) A 1
C C34 0.6319(4) 0.9054(3) 0.37046(17) 0.0433(9) Uani d 0.829(14) A 1
H H34 0.622816 0.996466 0.374169 0.052 Uiso calc 0.829(14) A 1
C C35 0.6534(5) 0.8288(4) 0.41593(13) 0.0343(8) Uani d 0.829(14) A 1
H H35 0.657887 0.867158 0.451346 0.041 Uiso calc 0.829(14) A 1
C C36 0.6687(4) 0.6956(4) 0.41036(13) 0.0312(8) Uani d 0.829(14) A 1
H H36 0.680341 0.643810 0.442277 0.037 Uiso calc 0.829(14) A 1
C C11A 0.7701(15) 0.4251(16) 0.3026(5) 0.056(4) Uani d 0.144(3) A 2
C C16A 0.9088(14) 0.3750(16) 0.3045(4) 0.062(3) Uani d 0.144(3) A 2
H H16A 0.958183 0.369117 0.338585 0.075 Uiso calc 0.144(3) A 2
C C15A 0.9754(12) 0.3335(16) 0.2565(5) 0.067(3) Uani d 0.144(3) A 2
H H15A 1.070217 0.299234 0.257799 0.080 Uiso calc 0.144(3) A 2
C C14A 0.9032(17) 0.3421(18) 0.2067(4) 0.067(3) Uani d 0.144(3) A 2
H H14A 0.948650 0.313743 0.173864 0.080 Uiso calc 0.144(3) A 2
C C13A 0.7644(17) 0.3922(19) 0.2048(5) 0.065(4) Uani d 0.144(3) A 2
H H13A 0.715048 0.398135 0.170716 0.078 Uiso calc 0.144(3) A 2
C C12A 0.6978(13) 0.4338(17) 0.2528(6) 0.058(4) Uani d 0.144(3) A 2
H H12A 0.603011 0.468018 0.251502 0.070 Uiso calc 0.144(3) A 2
C C21A 0.537(2) 0.426(4) 0.3452(17) 0.059(6) Uani d 0.171(14) A 2
C C22A 0.418(3) 0.506(3) 0.3406(15) 0.057(5) Uani d 0.171(14) A 2
H H22A 0.428916 0.597581 0.342072 0.069 Uiso calc 0.171(14) A 2
C C23A 0.282(3) 0.453(3) 0.3337(11) 0.059(5) Uani d 0.171(14) A 2
H H23A 0.199892 0.507319 0.330530 0.071 Uiso calc 0.171(14) A 2
C C24A 0.265(2) 0.319(3) 0.3315(9) 0.061(5) Uani d 0.171(14) A 2
H H24A 0.172414 0.282540 0.326794 0.073 Uiso calc 0.171(14) A 2
C C25A 0.385(3) 0.239(3) 0.3361(11) 0.061(5) Uani d 0.171(14) A 2
H H25A 0.373959 0.148020 0.334601 0.073 Uiso calc 0.171(14) A 2
C C26A 0.521(2) 0.293(3) 0.3430(15) 0.061(5) Uani d 0.171(14) A 2
H H26A 0.602985 0.238280 0.346143 0.073 Uiso calc 0.171(14) A 2
C C31A 0.680(3) 0.6295(15) 0.3580(9) 0.059(5) Uani d 0.171(14) A 2
C C32A 0.705(3) 0.7055(17) 0.3119(7) 0.061(4) Uani d 0.171(14) A 2
H H32A 0.727266 0.665957 0.277731 0.073 Uiso calc 0.171(14) A 2
C C33A 0.699(3) 0.8395(16) 0.3159(6) 0.062(4) Uani d 0.171(14) A 2
H H33A 0.715935 0.891478 0.284434 0.074 Uiso calc 0.171(14) A 2
C C34A 0.667(3) 0.8974(16) 0.3660(9) 0.061(4) Uani d 0.171(14) A 2
H H34A 0.661990 0.988945 0.368678 0.074 Uiso calc 0.171(14) A 2
C C35A 0.641(3) 0.821(2) 0.4120(7) 0.060(5) Uani d 0.171(14) A 2
H H35A 0.619376 0.860892 0.446218 0.072 Uiso calc 0.171(14) A 2
C C36A 0.648(3) 0.687(2) 0.4080(8) 0.059(5) Uani d 0.171(14) A 2
H H36A 0.630707 0.635371 0.439516 0.071 Uiso calc 0.171(14) A 2
C C18 0.708(2) 0.389(3) 0.2571(9) 0.035(4) Uani d 0.093(4) A 3
H H18 0.612033 0.359189 0.261294 0.043 Uiso calc 0.093(4) A 3
C C1D 0.776(2) 0.452(3) 0.3004(7) 0.032(4) Uani d 0.093(4) A 3
C C1C 0.917(2) 0.496(2) 0.2943(6) 0.035(4) Uani d 0.093(4) A 3
H H1C 0.963353 0.538977 0.323864 0.042 Uiso calc 0.093(4) A 3
C C1B 0.9888(18) 0.478(2) 0.2449(7) 0.038(4) Uani d 0.093(4) A 3
H H1B 1.084821 0.507939 0.240721 0.045 Uiso calc 0.093(4) A 3
C C1A 0.921(2) 0.415(2) 0.2016(5) 0.037(4) Uani d 0.093(4) A 3
H H1AA 0.969896 0.402526 0.167864 0.044 Uiso calc 0.093(4) A 3
C C19 0.780(2) 0.371(2) 0.2077(7) 0.038(4) Uani d 0.093(4) A 3
H H19 0.733503 0.328150 0.178149 0.046 Uiso calc 0.093(4) A 3
Cl Cl5 0.9214(7) 0.1498(9) 0.3459(3) 0.0736(19) Uani d 0.1 B 4
Cl Cl6 0.7883(10) 0.1174(7) 0.2394(4) 0.079(2) Uani d 0.1 B 4
C C20 0.941(2) 0.161(2) 0.2748(9) 0.062(7) Uani d 0.1 B 4
H H20A 0.966618 0.251690 0.265168 0.074 Uiso calc 0.1 B 4
H H20B 1.022095 0.105311 0.263115 0.074 Uiso calc 0.1 B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 H1 . . 109.5 ?
C7 O4 H4 . . 109.5 ?
C17 N1 C2 . . 123.06(17) ?
C17 N1 H1A . . 118.5 ?
C2 N1 H1A . . 118.5 ?
O2 C1 O1 . . 124.5(2) ?
O2 C1 C2 . . 123.6(2) ?
O1 C1 C2 . . 111.74(18) ?
N1 C2 C1 . . 109.85(16) ?
N1 C2 C3 . . 111.92(16) ?
C1 C2 C3 . . 105.32(16) ?
N1 C2 H2 . . 109.9 ?
C1 C2 H2 . . 109.9 ?
C3 C2 H2 . . 109.9 ?
C4 C3 C2 . . 114.29(16) ?
C4 C3 H3A . . 108.7 ?
C2 C3 H3A . . 108.7 ?
C4 C3 H3B . . 108.7 ?
C2 C3 H3B . . 108.7 ?
H3A C3 H3B . . 107.6 ?
C5 C4 C9 . . 118.13(16) ?
C5 C4 C3 . . 120.29(18) ?
C9 C4 C3 . . 121.56(18) ?
C4 C5 C6 . . 121.26(18) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C7 C6 C5 . . 119.39(19) ?
C7 C6 H6 . . 120.3 ?
C5 C6 H6 . . 120.3 ?
O4 C7 C6 . . 121.59(18) ?
O4 C7 C8 . . 118.01(18) ?
C6 C7 C8 . . 120.39(17) ?
C7 C8 C9 . . 119.49(19) ?
C7 C8 H8 . . 120.3 ?
C9 C8 H8 . . 120.3 ?
C8 C9 C4 . . 121.34(18) ?
C8 C9 H9 . . 119.3 ?
C4 C9 H9 . . 119.3 ?
C31A C10 C11A . . 123.1(11) ?
C21 C10 C31 . . 112.1(3) ?
C31A C10 C17 . . 105.0(10) ?
C1D C10 C17 . . 109.6(10) ?
C11A C10 C17 . . 105.1(5) ?
C21 C10 C17 . . 110.3(3) ?
C31 C10 C17 . . 106.4(2) ?
C31A C10 C21A . . 110.7(18) ?
C11A C10 C21A . . 100.9(17) ?
C17 C10 C21A . . 111.9(15) ?
C21 C10 C11 . . 112.9(3) ?
C31 C10 C11 . . 103.6(2) ?
C17 C10 C11 . . 111.19(18) ?
O3 C17 N1 . . 122.29(19) ?
O3 C17 C10 . . 121.36(19) ?
N1 C17 C10 . . 116.24(17) ?
C16 C11 C12 . . 120.0 ?
C16 C11 C10 . . 119.03(18) ?
C12 C11 C10 . . 120.94(18) ?
C11 C16 C15 . . 120.0 ?
C11 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C14 C15 C16 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C15 C14 C13 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C14 C13 C12 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C13 C12 C11 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C22 C21 C26 . . 117.9(3) ?
C22 C21 C10 . . 123.4(4) ?
C26 C21 C10 . . 118.7(4) ?
C21 C22 C23 . . 120.7(3) ?
C21 C22 H22 . . 119.7 ?
C23 C22 H22 . . 119.7 ?
C24 C23 C22 . . 120.4(3) ?
C24 C23 H23 . . 119.8 ?
C22 C23 H23 . . 119.8 ?
C23 C24 C25 . . 119.8(3) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C24 C25 C26 . . 120.0(3) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C25 C26 C21 . . 121.2(3) ?
C25 C26 H26 . . 119.4 ?
C21 C26 H26 . . 119.4 ?
C36 C31 C32 . . 117.1(2) ?
C36 C31 C10 . . 122.8(3) ?
C32 C31 C10 . . 120.1(3) ?
C33 C32 C31 . . 121.6(3) ?
C33 C32 H32 . . 119.2 ?
C31 C32 H32 . . 119.2 ?
C32 C33 C34 . . 120.4(2) ?
C32 C33 H33 . . 119.8 ?
C34 C33 H33 . . 119.8 ?
C35 C34 C33 . . 119.1(3) ?
C35 C34 H34 . . 120.5 ?
C33 C34 H34 . . 120.5 ?
C34 C35 C36 . . 120.4(2) ?
C34 C35 H35 . . 119.8 ?
C36 C35 H35 . . 119.8 ?
C31 C36 C35 . . 121.4(2) ?
C31 C36 H36 . . 119.3 ?
C35 C36 H36 . . 119.3 ?
C16A C11A C12A . . 120.0 ?
C16A C11A C10 . . 125.3(9) ?
C12A C11A C10 . . 114.3(9) ?
C11A C16A C15A . . 120.0 ?
C11A C16A H16A . . 120.0 ?
C15A C16A H16A . . 120.0 ?
C14A C15A C16A . . 120.0 ?
C14A C15A H15A . . 120.0 ?
C16A C15A H15A . . 120.0 ?
C15A C14A C13A . . 120.0 ?
C15A C14A H14A . . 120.0 ?
C13A C14A H14A . . 120.0 ?
C14A C13A C12A . . 120.0 ?
C14A C13A H13A . . 120.0 ?
C12A C13A H13A . . 120.0 ?
C13A C12A C11A . . 120.0 ?
C13A C12A H12A . . 120.0 ?
C11A C12A H12A . . 120.0 ?
C22A C21A C26A . . 120.0 ?
C22A C21A C10 . . 119(2) ?
C26A C21A C10 . . 121(2) ?
C21A C22A C23A . . 120.0 ?
C21A C22A H22A . . 120.0 ?
C23A C22A H22A . . 120.0 ?
C24A C23A C22A . . 120.0 ?
C24A C23A H23A . . 120.0 ?
C22A C23A H23A . . 120.0 ?
C23A C24A C25A . . 120.0 ?
C23A C24A H24A . . 120.0 ?
C25A C24A H24A . . 120.0 ?
C24A C25A C26A . . 120.0 ?
C24A C25A H25A . . 120.0 ?
C26A C25A H25A . . 120.0 ?
C25A C26A C21A . . 120.0 ?
C25A C26A H26A . . 120.0 ?
C21A C26A H26A . . 120.0 ?
C32A C31A C36A . . 120.0 ?
C32A C31A C10 . . 117.1(14) ?
C36A C31A C10 . . 122.9(14) ?
C31A C32A C33A . . 120.0 ?
C31A C32A H32A . . 120.0 ?
C33A C32A H32A . . 120.0 ?
C32A C33A C34A . . 120.0 ?
C32A C33A H33A . . 120.0 ?
C34A C33A H33A . . 120.0 ?
C35A C34A C33A . . 120.0 ?
C35A C34A H34A . . 120.0 ?
C33A C34A H34A . . 120.0 ?
C34A C35A C36A . . 120.0 ?
C34A C35A H35A . . 120.0 ?
C36A C35A H35A . . 120.0 ?
C35A C36A C31A . . 120.0 ?
C35A C36A H36A . . 120.0 ?
C31A C36A H36A . . 120.0 ?
C1D C18 C19 . . 120.0 ?
C1D C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C18 C1D C1C . . 120.0 ?
C18 C1D C10 . . 119.7(14) ?
C1C C1D C10 . . 119.7(14) ?
C1B C1C C1D . . 120.0 ?
C1B C1C H1C . . 120.0 ?
C1D C1C H1C . . 120.0 ?
C1C C1B C1A . . 120.0 ?
C1C C1B H1B . . 120.0 ?
C1A C1B H1B . . 120.0 ?
C19 C1A C1B . . 120.0 ?
C19 C1A H1AA . . 120.0 ?
C1B C1A H1AA . . 120.0 ?
C1A C19 C18 . . 120.0 ?
C1A C19 H19 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
Cl6 C20 Cl5 . . 112.9(14) ?
Cl6 C20 H20A . . 109.0 ?
Cl5 C20 H20A . . 109.0 ?
Cl6 C20 H20B . . 109.0 ?
Cl5 C20 H20B . . 109.0 ?
H20A C20 H20B . . 107.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.334(3) ?
O1 H1 . 0.8402 ?
O2 C1 . 1.210(3) ?
O3 C17 . 1.231(2) ?
O4 C7 . 1.373(2) ?
O4 H4 . 0.8400 ?
N1 C17 . 1.341(3) ?
N1 C2 . 1.452(2) ?
N1 H1A . 0.8800 ?
C1 C2 . 1.519(3) ?
C2 C3 . 1.541(3) ?
C2 H2 . 1.0000 ?
C3 C4 . 1.509(2) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.387(3) ?
C4 C9 . 1.390(3) ?
C5 C6 . 1.393(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.381(3) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.385(3) ?
C8 C9 . 1.386(3) ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 C31A . 1.468(17) ?
C10 C1D . 1.514(12) ?
C10 C11A . 1.536(9) ?
C10 C21 . 1.536(5) ?
C10 C31 . 1.558(4) ?
C10 C17 . 1.564(3) ?
C10 C21A . 1.571(19) ?
C10 C11 . 1.598(3) ?
C11 C16 . 1.3900 ?
C11 C12 . 1.3900 ?
C16 C15 . 1.3900 ?
C16 H16 . 0.9500 ?
C15 C14 . 1.3900 ?
C15 H15 . 0.9500 ?
C14 C13 . 1.3900 ?
C14 H14 . 0.9500 ?
C13 C12 . 1.3900 ?
C13 H13 . 0.9500 ?
C12 H12 . 0.9500 ?
C21 C22 . 1.386(4) ?
C21 C26 . 1.400(4) ?
C22 C23 . 1.393(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.374(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.379(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.380(5) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C31 C36 . 1.389(3) ?
C31 C32 . 1.395(4) ?
C32 C33 . 1.380(4) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.383(4) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.376(4) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.392(3) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C11A C16A . 1.3900 ?
C11A C12A . 1.3900 ?
C16A C15A . 1.3900 ?
C16A H16A . 0.9500 ?
C15A C14A . 1.3900 ?
C15A H15A . 0.9500 ?
C14A C13A . 1.3900 ?
C14A H14A . 0.9500 ?
C13A C12A . 1.3900 ?
C13A H13A . 0.9500 ?
C12A H12A . 0.9500 ?
C21A C22A . 1.3900 ?
C21A C26A . 1.3900 ?
C22A C23A . 1.3900 ?
C22A H22A . 0.9500 ?
C23A C24A . 1.3900 ?
C23A H23A . 0.9500 ?
C24A C25A . 1.3900 ?
C24A H24A . 0.9500 ?
C25A C26A . 1.3900 ?
C25A H25A . 0.9500 ?
C26A H26A . 0.9500 ?
C31A C32A . 1.3900 ?
C31A C36A . 1.3900 ?
C32A C33A . 1.3900 ?
C32A H32A . 0.9500 ?
C33A C34A . 1.3900 ?
C33A H33A . 0.9500 ?
C34A C35A . 1.3900 ?
C34A H34A . 0.9500 ?
C35A C36A . 1.3900 ?
C35A H35A . 0.9500 ?
C36A H36A . 0.9500 ?
C18 C1D . 1.3900 ?
C18 C19 . 1.3900 ?
C18 H18 . 0.9500 ?
C1D C1C . 1.3900 ?
C1C C1B . 1.3900 ?
C1C H1C . 0.9500 ?
C1B C1A . 1.3900 ?
C1B H1B . 0.9500 ?
C1A C19 . 1.3900 ?
C1A H1AA . 0.9500 ?
C19 H19 . 0.9500 ?
Cl5 C20 . 1.74(2) ?
Cl6 C20 . 1.724(19) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H4 O3 4_466 0.84 1.91 2.729(2) 166.0 yes
C16A^b H16A^b O3 . 0.95 2.04 2.708(10) 126.2 yes
O1 H1 O4 1_545 0.84 1.89 2.700(2) 161.4 yes

_cod_database_fobs_code 2312350
