#------------------------------------------------------------------------------
#$Date: 2020-03-06 04:58:33 +0200 (Fri, 06 Mar 2020) $
#$Revision: 249106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240064.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_7240064
loop_
_publ_author_name
'Odounga Odounga, Jean-Eudes'
'Báthori, Nikoletta B.'
_publ_section_title
;
 Systematic comparison of racemic and enantiopure multicomponent crystals
 of phenylsuccinic acid---the role of chirality
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00072H
_journal_year                    2020
_chemical_formula_sum            'C44 H48 N2 O12'
_chemical_formula_weight         796.84
_chemical_melting_point          407.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-01-09 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.222(2)
_cell_length_b                   14.926(3)
_cell_length_c                   22.984(5)
_cell_measurement_reflns_used    5893
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.21
_cell_volume                     4078.4(15)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         1.640
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       rods
_exptl_crystal_F_000             1688
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 3,5-lutidine'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         9432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0696
_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)+(0.0699P)²+4.2608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6132
_reflns_number_total             9432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00072h2.cif
_cod_data_source_block           racpsa-35lut
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240064
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.991
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'
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
C9 C 0.0539(2) 0.38202(19) 0.39626(11) 0.0354(6) Uani 1 1 d . . . . .
O10 O -0.03250(16) 0.38107(17) 0.41422(9) 0.0535(6) Uani 1 1 d . . . . .
O11 O 0.15021(14) 0.38700(14) 0.43105(8) 0.0392(5) Uani 1 1 d . . . . .
C12 C 0.1070(2) 0.34278(19) 0.23693(10) 0.0340(6) Uani 1 1 d . . . . .
O13 O 0.19314(15) 0.34255(17) 0.21903(8) 0.0527(6) Uani 1 1 d . . . . .
O14 O 0.01001(14) 0.34131(13) 0.20226(7) 0.0358(4) Uani 1 1 d . . . . .
N15 N 0.12226(18) 0.39113(14) 0.54659(9) 0.0311(5) Uani 1 1 d . . . . .
H15 H 0.131(2) 0.3926(19) 0.5078(14) 0.043(8) Uiso 1 1 d . . . . .
C16 C 0.0182(2) 0.38272(17) 0.55498(11) 0.0315(5) Uani 1 1 d . . . . .
H16 H -0.044258 0.379708 0.521546 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0012(2) 0.37839(17) 0.61272(11) 0.0317(5) Uani 1 1 d . . . . .
C18 C 0.0952(2) 0.38443(18) 0.65964(11) 0.0337(6) Uani 1 1 d . . . . .
H18 H 0.085805 0.381457 0.699485 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2036(2) 0.39478(18) 0.65022(11) 0.0336(6) Uani 1 1 d . . . . .
C20 C 0.2136(2) 0.39712(18) 0.59172(11) 0.0339(6) Uani 1 1 d . . . . .
H20 H 0.285788 0.403033 0.583367 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1150(2) 0.3660(2) 0.62256(13) 0.0430(7) Uani 1 1 d . . . . .
H21A H -0.112709 0.371068 0.665335 0.065 Uiso 1 1 calc R U . . .
H21C H -0.143316 0.306598 0.608225 0.065 Uiso 1 1 calc R U . . .
H21B H -0.164991 0.412134 0.600529 0.065 Uiso 1 1 calc R U . . .
C22 C 0.3049(2) 0.4047(2) 0.70102(13) 0.0517(8) Uani 1 1 d . . . . .
H22C H 0.373133 0.394653 0.686461 0.077 Uiso 1 1 calc R U . . .
H22B H 0.301207 0.360742 0.732168 0.077 Uiso 1 1 calc R U . . .
H22A H 0.306456 0.465302 0.717652 0.077 Uiso 1 1 calc R U . . .
N23 N 0.03189(19) 0.34688(15) 0.08714(9) 0.0338(5) Uani 1 1 d . . . . .
H23 H 0.025(2) 0.345(2) 0.1262(14) 0.047(8) Uiso 1 1 d . . . . .
C24 C -0.0587(2) 0.35131(19) 0.04174(12) 0.0386(6) Uani 1 1 d . . . . .
H24 H -0.131405 0.355384 0.049737 0.046 Uiso 1 1 calc R U . . .
C25 C -0.0478(2) 0.3500(2) -0.01651(11) 0.0407(7) Uani 1 1 d . . . . .
C26 C 0.0605(2) 0.3429(2) -0.02540(11) 0.0405(7) Uani 1 1 d . . . . .
H26 H 0.070387 0.340440 -0.065174 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1547(2) 0.33918(18) 0.02170(11) 0.0341(6) Uani 1 1 d . . . . .
C28 C 0.1366(2) 0.34145(17) 0.07896(11) 0.0326(6) Uani 1 1 d . . . . .
H28 H 0.198767 0.339144 0.112568 0.039 Uiso 1 1 calc R U . . .
C29 C -0.1494(3) 0.3545(3) -0.06799(14) 0.0661(11) Uani 1 1 d . . . . .
H29C H -0.217226 0.341719 -0.053559 0.099 Uiso 1 1 calc R U . . .
H29A H -0.142062 0.310210 -0.098303 0.099 Uiso 1 1 calc R U . . .
H29B H -0.155222 0.414620 -0.085635 0.099 Uiso 1 1 calc R U . . .
C30 C 0.2715(2) 0.3304(2) 0.01219(13) 0.0501(8) Uani 1 1 d . . . . .
H30C H 0.290915 0.384602 -0.007230 0.075 Uiso 1 1 calc R U . . .
H30B H 0.275110 0.278314 -0.013286 0.075 Uiso 1 1 calc R U . . .
H30A H 0.324788 0.322389 0.050881 0.075 Uiso 1 1 calc R U . . .
C1A C 0.1199(3) 0.3285(3) 0.30529(14) 0.0268(12) Uani 0.706(10) 1 d . . P A 1
H1A H 0.198204 0.346177 0.325904 0.032 Uiso 0.706(10) 1 calc R U P A 1
C2A C 0.1058(6) 0.2304(3) 0.3181(2) 0.0251(10) Uani 0.706(10) 1 d . . P A 1
C3A C 0.2005(6) 0.1799(5) 0.3429(3) 0.0288(13) Uani 0.706(10) 1 d . . P A 1
H3A H 0.271507 0.208947 0.353394 0.035 Uiso 0.706(10) 1 calc R U P A 1
C4A C 0.1953(9) 0.0898(8) 0.3528(6) 0.0325(17) Uani 0.706(10) 1 d . . P A 1
H4A H 0.260871 0.058204 0.372691 0.039 Uiso 0.706(10) 1 calc R U P A 1
C5A C 0.0935(14) 0.0443(10) 0.3337(9) 0.0409(17) Uani 0.706(10) 1 d . . P A 1
H5A H 0.092003 -0.019239 0.335803 0.049 Uiso 0.706(10) 1 calc R U P A 1
C6A C -0.0094(3) 0.0930(2) 0.31084(12) 0.0416(7) Uani 1 1 d . . . . .
H6A H -0.080528 0.063986 0.300786 0.050 Uiso 1 1 calc R U . A 1
C7A C 0.0020(7) 0.1881(6) 0.3042(4) 0.0309(16) Uani 0.706(10) 1 d . . P A 1
H7A H -0.063694 0.223013 0.289804 0.037 Uiso 0.706(10) 1 calc R U P A 1
C8A C 0.0393(3) 0.3887(4) 0.32869(15) 0.0313(12) Uani 0.706(10) 1 d . . P A 1
H8A1 H -0.038944 0.372182 0.308839 0.038 Uiso 0.706(10) 1 calc R U P A 1
H8A2 H 0.051395 0.451554 0.317994 0.038 Uiso 0.706(10) 1 calc R U P A 1
C1B C 0.0411(9) 0.3339(10) 0.3265(7) 0.069(5) Uani 0.294(10) 1 d . . P A 2
H1B H -0.036790 0.347197 0.302987 0.082 Uiso 0.294(10) 1 calc R U P A 2
C2B C 0.0563(15) 0.2322(10) 0.3246(6) 0.034(3) Uani 0.294(10) 1 d . . P A 2
C3B C 0.1625(16) 0.1997(12) 0.3424(8) 0.032(4) Uani 0.294(10) 1 d . . P A 2
H3B H 0.226011 0.237952 0.353936 0.039 Uiso 0.294(10) 1 calc R U P A 2
C4B C 0.173(3) 0.105(3) 0.3428(15) 0.043(6) Uani 0.294(10) 1 d . . P A 2
H4B H 0.243799 0.076097 0.347585 0.052 Uiso 0.294(10) 1 calc R U P A 2
C5B C 0.076(4) 0.057(3) 0.336(2) 0.0409(17) Uani 0.294(10) 1 d . . P A 2
H5B H 0.076170 -0.002997 0.350242 0.049 Uiso 0.294(10) 1 calc R U P A 2
C7B C -0.0339(16) 0.1739(19) 0.3036(12) 0.040(5) Uani 0.294(10) 1 d . . P A 2
H7B H -0.107524 0.194254 0.285432 0.048 Uiso 0.294(10) 1 calc R U P A 2
C8B C 0.1164(10) 0.3894(11) 0.3023(6) 0.058(4) Uani 0.294(10) 1 d . . P A 2
H8B1 H 0.194190 0.386808 0.327132 0.069 Uiso 0.294(10) 1 calc R U P A 2
H8B2 H 0.090842 0.452554 0.298280 0.069 Uiso 0.294(10) 1 calc R U P A 2
C1X C -0.4245(2) 0.32330(19) 0.21741(11) 0.0332(6) Uani 1 1 d . . . . .
H1X H -0.386682 0.342992 0.258779 0.040 Uiso 1 1 calc R U . . .
C2X C -0.40217(19) 0.22294(17) 0.21102(11) 0.0312(5) Uani 1 1 d . . . . .
C3X C -0.3547(2) 0.1725(2) 0.26084(13) 0.0426(7) Uani 1 1 d . . . . .
H3X H -0.335295 0.200101 0.299087 0.051 Uiso 1 1 calc R U . . .
C4X C -0.3352(3) 0.0814(2) 0.25532(16) 0.0547(8) Uani 1 1 d . . . . .
H4X H -0.304682 0.046743 0.289957 0.066 Uiso 1 1 calc R U . . .
C5X C -0.3600(3) 0.0411(2) 0.19965(17) 0.0539(8) Uani 1 1 d . . . . .
H5X H -0.345513 -0.020895 0.195769 0.065 Uiso 1 1 calc R U . . .
H14Y H 0.287(3) 0.385(2) 0.4236(16) 0.068(11) Uiso 1 1 d . . . . .
H14X H -0.667(3) 0.329(3) 0.2432(17) 0.078(12) Uiso 1 1 d . . . . .
H11Y H 0.823(3) 0.380(3) 0.3868(17) 0.076(12) Uiso 1 1 d . . . . .
H11X H -0.115(4) 0.343(3) 0.2148(18) 0.091(13) Uiso 1 1 d . . . . .
C6X C -0.4058(3) 0.0915(2) 0.15000(15) 0.0506(8) Uani 1 1 d . . . . .
H6X H -0.422582 0.064238 0.111617 0.061 Uiso 1 1 calc R U . . .
C7X C -0.4278(2) 0.1813(2) 0.15531(12) 0.0419(7) Uani 1 1 d . . . . .
H7X H -0.460714 0.215052 0.120633 0.050 Uiso 1 1 calc R U . . .
C8X C -0.3815(2) 0.38013(19) 0.17258(12) 0.0356(6) Uani 1 1 d . . . . .
H8XB H -0.431551 0.370932 0.132505 0.043 Uiso 1 1 calc R U . . .
H8XA H -0.386853 0.443998 0.183201 0.043 Uiso 1 1 calc R U . . .
C9X C -0.2626(2) 0.36095(17) 0.16886(11) 0.0306(5) Uani 1 1 d . . . . .
O10X O -0.23465(15) 0.35965(14) 0.12198(8) 0.0427(5) Uani 1 1 d . . . . .
O11X O -0.19149(15) 0.35071(15) 0.22092(8) 0.0427(5) Uani 1 1 d . . . . .
C12X C -0.5511(2) 0.33923(18) 0.20750(11) 0.0324(6) Uani 1 1 d . . . . .
O13X O -0.60821(16) 0.3651(2) 0.16092(9) 0.0663(8) Uani 1 1 d . . . . .
O14X O -0.59108(16) 0.32059(15) 0.25419(8) 0.0410(5) Uani 1 1 d . . . . .
C1Y C 0.5432(2) 0.3442(3) 0.46297(14) 0.0557(9) Uani 1 1 d . . . . .
H1Y H 0.595978 0.354689 0.502668 0.067 Uiso 1 1 calc R U . . .
C2Y C 0.5481(2) 0.2417(2) 0.44810(15) 0.0487(8) Uani 1 1 d . . . . .
C3Y C 0.5097(2) 0.2049(2) 0.39095(14) 0.0490(8) Uani 1 1 d . . . . .
H3Y H 0.481600 0.243147 0.357804 0.059 Uiso 1 1 calc R U . . .
C4Y C 0.5127(2) 0.1133(2) 0.38250(13) 0.0444(7) Uani 1 1 d . . . . .
H4Y H 0.486757 0.088360 0.343709 0.053 Uiso 1 1 calc R U . . .
C5Y C 0.5534(2) 0.0586(2) 0.43079(14) 0.0463(7) Uani 1 1 d . . . . .
H5Y H 0.554968 -0.004490 0.425519 0.056 Uiso 1 1 calc R U . . .
C6Y C 0.5918(2) 0.0952(2) 0.48671(13) 0.0474(7) Uani 1 1 d . . . . .
H6Y H 0.619858 0.057098 0.519950 0.057 Uiso 1 1 calc R U . . .
C7Y C 0.5900(2) 0.1856(2) 0.49486(13) 0.0470(7) Uani 1 1 d . . . . .
H7Y H 0.618298 0.209961 0.533631 0.056 Uiso 1 1 calc R U . . .
C8Y C 0.5883(2) 0.3910(3) 0.41803(14) 0.0586(9) Uani 1 1 d . . . . .
H8YA H 0.572847 0.455912 0.419973 0.070 Uiso 1 1 calc R U . . .
H8YB H 0.549813 0.369319 0.377785 0.070 Uiso 1 1 calc R U . . .
C9Y C 0.7127(2) 0.37686(19) 0.42704(12) 0.0366(6) Uani 1 1 d . . . . .
O10Y O 0.77254(17) 0.3662(2) 0.47463(10) 0.0802(9) Uani 1 1 d . . . . .
O11Y O 0.74873(18) 0.38394(18) 0.37752(9) 0.0560(6) Uani 1 1 d . . . . .
C12Y C 0.4258(2) 0.3743(2) 0.46804(13) 0.0411(7) Uani 1 1 d . . . . .
O13Y O 0.40137(17) 0.38649(18) 0.51516(9) 0.0607(7) Uani 1 1 d . . . . .
O14Y O 0.35320(16) 0.37683(15) 0.41619(8) 0.0449(5) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O10 C9 O11 122.7(2) . . ?
O10 C9 C8A 116.1(2) . . ?
O11 C9 C8A 120.9(3) . . ?
O10 C9 C1B 114.2(4) . . ?
O11 C9 C1B 118.8(4) . . ?
O13 C12 O14 123.0(2) . . ?
O13 C12 C1A 116.6(2) . . ?
O14 C12 C1A 119.6(2) . . ?
O13 C12 C8B 115.5(4) . . ?
O14 C12 C8B 116.2(5) . . ?
C16 N15 C20 123.0(2) . . ?
N15 C16 C17 120.0(2) . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 C21 122.3(2) . . ?
C16 C17 C21 120.3(2) . . ?
C17 C18 C19 122.0(2) . . ?
C20 C19 C18 117.1(2) . . ?
C20 C19 C22 120.9(2) . . ?
C18 C19 C22 122.0(2) . . ?
N15 C20 C19 120.5(2) . . ?
C24 N23 C28 122.7(2) . . ?
N23 C24 C25 120.6(2) . . ?
C24 C25 C26 117.0(2) . . ?
C24 C25 C29 121.0(3) . . ?
C26 C25 C29 121.9(2) . . ?
C27 C26 C25 122.3(2) . . ?
C28 C27 C26 117.0(2) . . ?
C28 C27 C30 120.5(2) . . ?
C26 C27 C30 122.4(2) . . ?
N23 C28 C27 120.3(2) . . ?
C2Aa C1Aa C8A 113.0(5) . . ?
C2Aa C1Aa C12 109.8(3) . . ?
C8Aa C1Aa C12 110.7(3) . . ?
C7Aa C2Aa C3A 118.6(7) . . ?
C7Aa C2Aa C1A 122.4(6) . . ?
C3Aa C2Aa C1A 118.9(6) . . ?
C4Aa C3Aa C2A 122.4(7) . . ?
C3Aa C4Aa C5A 119.9(9) . . ?
C4Aa C5Aa C6A 120.5(11) . . ?
C5Bb C6A C7B 131(2) . . ?
C7Aa C6A C5A 116.0(8) . . ?
C2Aa C7Aa C6A 122.1(7) . . ?
C1Aa C8Aa C9 112.9(3) . . ?
C8Bb C1Bb C2B 117.8(16) . . ?
C8Bb C1Bb C9 101.0(11) . . ?
C2Bb C1Bb C9 117.0(10) . . ?
C3Bb C2Bb C7B 120.2(18) . . ?
C3Bb C2Bb C1B 117.4(15) . . ?
C7Bb C2Bb C1B 122.4(18) . . ?
C2Bb C3Bb C4B 115.8(18) . . ?
C5Bb C4Bb C3B 117(2) . . ?
C6A C5Bb C4B 117(4) . . ?
C6A C7Bb C2B 114.3(18) . . ?
C1Bb C8Bb C12 101.2(12) . . ?
C8X C1X C12X 108.0(2) . . ?
C8X C1X C2X 112.5(2) . . ?
C12X C1X C2X 109.5(2) . . ?
C3X C2X C7X 118.7(3) . . ?
C3X C2X C1X 120.2(2) . . ?
C7X C2X C1X 121.1(2) . . ?
C2X C3X C4X 120.4(3) . . ?
C5X C4X C3X 120.3(3) . . ?
C6X C5X C4X 119.3(3) . . ?
C5X C6X C7X 120.7(3) . . ?
C6X C7X C2X 120.6(3) . . ?
C9X C8X C1X 115.1(2) . . ?
O10X C9X O11X 123.3(2) . . ?
O10X C9X C8X 122.2(2) . . ?
O11X C9X C8X 114.4(2) . . ?
O13X C12X O14X 123.4(2) . . ?
O13X C12X C1X 122.9(2) . . ?
O14X C12X C1X 113.7(2) . . ?
C8Y C1Y C12Y 115.3(3) . . ?
C8Y C1Y C2Y 105.8(3) . . ?
C12Y C1Y C2Y 112.6(3) . . ?
C7Y C2Y C3Y 118.8(3) . . ?
C7Y C2Y C1Y 116.8(3) . . ?
C3Y C2Y C1Y 124.3(3) . . ?
C4Y C3Y C2Y 120.3(3) . . ?
C5Y C4Y C3Y 119.4(3) . . ?
C4Y C5Y C6Y 120.0(3) . . ?
C7Y C6Y C5Y 120.6(3) . . ?
C2Y C7Y C6Y 120.9(3) . . ?
C1Y C8Y C9Y 111.9(3) . . ?
O10Y C9Y O11Y 123.6(2) . . ?
O10Y C9Y C8Y 122.6(3) . . ?
O11Y C9Y C8Y 113.6(2) . . ?
O13Y C12Y O14Y 123.9(3) . . ?
O13Y C12Y C1Y 123.0(3) . . ?
O14Y C12Y C1Y 112.8(2) . . ?
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
C9 O10 1.220(3) . ?
C9 O11 1.262(3) . ?
C9 C8A 1.525(4) . ?
C9 C1B 1.730(18) . ?
C12 O13 1.216(3) . ?
C12 O14 1.266(3) . ?
C12 C1A 1.557(4) . ?
C12 C8B 1.635(14) . ?
N15 C16 1.336(3) . ?
N15 C20 1.339(3) . ?
C16 C17 1.391(3) . ?
C17 C18 1.384(4) . ?
C17 C21 1.501(4) . ?
C18 C19 1.400(4) . ?
C19 C20 1.378(3) . ?
C19 C22 1.499(4) . ?
N23 C24 1.335(3) . ?
N23 C28 1.339(3) . ?
C24 C25 1.376(4) . ?
C25 C26 1.390(4) . ?
C25 C29 1.505(4) . ?
C26 C27 1.386(4) . ?
C27 C28 1.385(3) . ?
C27 C30 1.499(4) . ?
C1Aa C2A 1.511(7) . ?
C1Aa C8A 1.521(6) . ?
C2Aa C7A 1.386(7) . ?
C2Aa C3A 1.389(6) . ?
C3Aa C4A 1.368(14) . ?
C4Aa C5A 1.40(2) . ?
C5Aa C6A 1.443(15) . ?
C6A C5B 1.20(4) . ?
C6A C7B 1.25(3) . ?
C6A C7A 1.437(9) . ?
C1Bb C8B 1.44(2) . ?
C1Bb C2B 1.53(2) . ?
C2Bb C3B 1.357(16) . ?
C2Bb C7B 1.400(15) . ?
C3Bb C4B 1.42(4) . ?
C4Bb C5B 1.36(6) . ?
C1X C8X 1.519(4) . ?
C1X C12X 1.529(3) . ?
C1X C2X 1.536(4) . ?
C2X C3X 1.381(4) . ?
C2X C7X 1.392(4) . ?
C3X C4X 1.391(4) . ?
C4X C5X 1.382(5) . ?
C5X C6X 1.373(5) . ?
C6X C7X 1.377(4) . ?
C8X C9X 1.503(3) . ?
C9X O10X 1.203(3) . ?
C9X O11X 1.314(3) . ?
C12X O13X 1.198(3) . ?
C12X O14X 1.308(3) . ?
C1Y C8Y 1.457(5) . ?
C1Y C12Y 1.534(4) . ?
C1Y C2Y 1.573(5) . ?
C2Y C7Y 1.364(4) . ?
C2Y C3Y 1.400(4) . ?
C3Y C4Y 1.384(4) . ?
C4Y C5Y 1.374(4) . ?
C5Y C6Y 1.375(4) . ?
C6Y C7Y 1.364(4) . ?
C8Y C9Y 1.501(4) . ?
C9Y O10Y 1.177(3) . ?
C9Y O11Y 1.316(3) . ?
C12Y O13Y 1.202(3) . ?
C12Y O14Y 1.311(3) . ?
