#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:40:32 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298179 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/98/7249836.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_7249836
loop_
_publ_author_name
'Qi, Ying'
'Liu, Yang'
'Li, Xia'
'Xu, Juan'
'Zhang, Qi'
_publ_section_title
;
 Innovative aminoglutethimide co-crystals: synthesis, characterization,
 and insights into molecular interactions
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1146
_journal_page_last               1156
_journal_paper_doi               10.1039/D4CE01171F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C40 H42 N6 O12'
_chemical_formula_weight         798.79
_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-2018/3
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                76.347(3)
_cell_angle_beta                 85.043(3)
_cell_angle_gamma                87.487(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1215(6)
_cell_length_b                   13.7391(12)
_cell_length_c                   21.4690(19)
_cell_measurement_temperature    296(2)
_cell_volume                     2033.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19614
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.944
_diffrn_reflns_theta_max         24.944
_diffrn_reflns_theta_min         0.979
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.115
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0847
_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)+(0.1476P)²+3.1661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5710
_reflns_number_total             7039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01171f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7249835--7249837.cif.'
_cod_database_code               7249836
_shelx_shelxl_version_number     2018/3
_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   0.971
_shelx_estimated_absorpt_t_max   0.990
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
O10 O 0.9269(4) 0.22537(19) 0.41472(13) 0.0414(6) Uani 1 1 d . . . . .
H10 H 0.901429 0.184296 0.394729 0.062 Uiso 1 1 calc R U . . .
O9 O 0.8264(4) 0.37805(19) 0.42132(12) 0.0402(6) Uani 1 1 d . . . . .
O3 O 0.5314(4) 0.40742(18) 0.06537(14) 0.0434(6) Uani 1 1 d . . . . .
O8 O 0.5810(4) 0.66699(19) 0.45363(13) 0.0414(6) Uani 1 1 d . . . . .
O2 O 1.0271(4) 0.40821(18) 0.05170(13) 0.0429(6) Uani 1 1 d . . . . .
O1 O 1.4111(4) 0.1458(2) 0.12147(15) 0.0499(7) Uani 1 1 d . . . . .
O4 O 0.8645(4) 0.6666(2) 0.08575(15) 0.0505(7) Uani 1 1 d . . . . .
O7 O 0.4966(4) 0.8166(2) 0.47016(15) 0.0524(8) Uani 1 1 d . . . . .
N6 N 0.6893(4) 0.5397(2) 0.07566(14) 0.0347(7) Uani 1 1 d . . . . .
H31A H 0.790508 0.512318 0.061972 0.042 Uiso 1 1 calc R U . . .
N3 N 1.2114(4) 0.2725(2) 0.08599(14) 0.0358(7) Uani 1 1 d . . . . .
H3A H 1.305282 0.311776 0.080308 0.043 Uiso 1 1 calc R U . . .
N1 N 0.5234(4) 0.5110(2) 0.39947(13) 0.0349(7) Uani 1 1 d . . . . .
H1A H 0.420154 0.490665 0.421620 0.042 Uiso 1 1 calc R U . . .
H1B H 0.625905 0.508705 0.418272 0.042 Uiso 1 1 calc R U . . .
O14 O 1.0208(4) 0.3985(3) 0.29048(16) 0.0612(8) Uani 1 1 d . . . . .
N2 N 0.8081(4) 0.0526(2) 0.39034(14) 0.0370(7) Uani 1 1 d . . . . .
H2A H 0.688938 0.056238 0.400534 0.044 Uiso 1 1 calc R U . . .
H2B H 0.886266 0.043288 0.419681 0.044 Uiso 1 1 calc R U . . .
N5 N 0.9202(5) 0.3739(3) 0.25487(15) 0.0458(8) Uani 1 1 d . . . . .
O11 O 0.6581(5) 0.8509(3) 0.3377(2) 0.0753(11) Uani 1 1 d . . . . .
H11 H 0.702861 0.794102 0.349212 0.113 Uiso 1 1 calc R U . . .
C35 C 0.5338(5) 0.8502(2) 0.30245(16) 0.0346(8) Uani 1 1 d . . . . .
C26 C 0.5299(5) 0.6242(2) 0.19776(16) 0.0294(7) Uani 1 1 d . . . . .
C16 C 0.6942(5) 0.3036(2) 0.34660(15) 0.0278(7) Uani 1 1 d . . . . .
C14 C 0.8294(5) 0.3034(3) 0.39764(15) 0.0308(7) Uani 1 1 d . . . . .
C11 C 1.0406(5) 0.3177(3) 0.06927(15) 0.0329(7) Uani 1 1 d . . . . .
C33 C 0.5250(5) 0.4895(2) 0.07801(15) 0.0303(7) Uani 1 1 d . . . . .
C2 C 0.8780(5) 0.0623(2) 0.32281(16) 0.0327(7) Uani 1 1 d . . . . .
C15 C 0.7344(5) 0.3336(3) 0.28092(16) 0.0332(7) Uani 1 1 d . . . . .
C28 C 0.7103(5) 0.6298(3) 0.09291(16) 0.0328(7) Uani 1 1 d . . . . .
C5 C 1.0078(5) 0.0905(2) 0.19417(16) 0.0291(7) Uani 1 1 d . . . . .
C22 C 0.5247(5) 0.5491(2) 0.33032(15) 0.0295(7) Uani 1 1 d . . . . .
C37 C 0.3378(5) 0.7560(3) 0.39514(16) 0.0324(7) Uani 1 1 d . . . . .
C13 C 1.0859(5) 0.1006(2) 0.12379(16) 0.0316(7) Uani 1 1 d . . . . .
C27 C 0.5346(5) 0.6721(2) 0.12539(15) 0.0303(7) Uani 1 1 d . . . . .
C12 C 1.2512(5) 0.1728(3) 0.11055(16) 0.0321(7) Uani 1 1 d . . . . .
N10 N 0.4869(5) 0.7473(3) 0.44258(16) 0.0493(8) Uani 1 1 d . . . . .
C4 C 0.8171(5) 0.0904(3) 0.21277(17) 0.0345(8) Uani 1 1 d . . . . .
H4A H 0.730880 0.099480 0.181622 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3578(5) 0.8028(3) 0.33064(17) 0.0346(8) Uani 1 1 d . . . . .
C3 C 0.7517(5) 0.0771(3) 0.27668(17) 0.0345(8) Uani 1 1 d . . . . .
H3B H 0.622874 0.078257 0.288235 0.041 Uiso 1 1 calc R U . . .
C1 C 1.0685(5) 0.0611(3) 0.30686(17) 0.0387(8) Uani 1 1 d . . . . .
H1C H 1.153178 0.051243 0.338541 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3650(5) 0.5914(3) 0.23422(16) 0.0350(8) Uani 1 1 d . . . . .
H24A H 0.253638 0.595217 0.214019 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3632(5) 0.6490(3) 0.09400(17) 0.0363(8) Uani 1 1 d . . . . .
H34A H 0.250180 0.671867 0.115476 0.044 Uiso 1 1 calc R U . . .
H34B H 0.370469 0.686079 0.049447 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9395(5) 0.1428(3) 0.07517(17) 0.0348(8) Uani 1 1 d . . . . .
H10A H 0.992468 0.140015 0.032447 0.042 Uiso 1 1 calc R U . . .
H10B H 0.829646 0.100949 0.085218 0.042 Uiso 1 1 calc R U . . .
C6 C 1.1329(5) 0.0750(3) 0.24223(18) 0.0370(8) Uani 1 1 d . . . . .
H6A H 1.261903 0.073989 0.230968 0.044 Uiso 1 1 calc R U . . .
C21 C 0.6922(5) 0.5805(3) 0.29507(18) 0.0384(8) Uani 1 1 d . . . . .
H21A H 0.803231 0.576268 0.315481 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5136(5) 0.2688(3) 0.36758(18) 0.0372(8) Uani 1 1 d . . . . .
H17A H 0.480478 0.247513 0.411427 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3617(5) 0.5527(3) 0.30031(17) 0.0366(8) Uani 1 1 d . . . . .
H23A H 0.250043 0.529647 0.323826 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8781(5) 0.2503(3) 0.07511(19) 0.0395(8) Uani 1 1 d . . . . .
H9A H 0.800436 0.275837 0.039572 0.047 Uiso 1 1 calc R U . . .
H9B H 0.801708 0.251092 0.114648 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3470(5) 0.5388(3) 0.09646(19) 0.0386(8) Uani 1 1 d . . . . .
H32A H 0.302757 0.504675 0.139794 0.046 Uiso 1 1 calc R U . . .
H32B H 0.252816 0.531121 0.068034 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6053(6) 0.3295(3) 0.23687(18) 0.0432(9) Uani 1 1 d . . . . .
H20A H 0.638080 0.349252 0.192927 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6935(5) 0.6177(3) 0.23001(17) 0.0379(8) Uani 1 1 d . . . . .
H25A H 0.806295 0.639234 0.206711 0.045 Uiso 1 1 calc R U . . .
O12 O 0.5505(8) 0.8887(4) 0.24635(18) 0.1094(18) Uani 1 1 d . . . . .
C29 C 0.5541(6) 0.7862(3) 0.11762(18) 0.0414(9) Uani 1 1 d . . . . .
H29A H 0.448842 0.809953 0.142337 0.050 Uiso 1 1 calc R U . . .
H29B H 0.668333 0.796949 0.136359 0.050 Uiso 1 1 calc R U . . .
C7 C 1.1646(6) -0.0029(3) 0.11505(19) 0.0419(9) Uani 1 1 d . . . . .
H7A H 1.224875 0.005326 0.071908 0.050 Uiso 1 1 calc R U . . .
H7B H 1.260578 -0.026073 0.144975 0.050 Uiso 1 1 calc R U . . .
C41 C 0.2169(6) 0.8072(3) 0.28956(18) 0.0454(9) Uani 1 1 d . . . . .
H41A H 0.235434 0.839699 0.246383 0.054 Uiso 1 1 calc R U . . .
C18 C 0.3833(5) 0.2655(3) 0.3245(2) 0.0461(9) Uani 1 1 d . . . . .
H18A H 0.263270 0.242339 0.339638 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4277(6) 0.2957(3) 0.2595(2) 0.0489(10) Uani 1 1 d . . . . .
H19A H 0.338086 0.293319 0.230885 0.059 Uiso 1 1 calc R U . . .
C38 C 0.1656(6) 0.7112(4) 0.41770(19) 0.0494(10) Uani 1 1 d . . . . .
H38A H 0.146191 0.677835 0.460689 0.059 Uiso 1 1 calc R U . . .
O13 O 0.9641(6) 0.3824(5) 0.19850(18) 0.122(2) Uani 1 1 d . . . . .
C8 C 1.0164(7) -0.0831(3) 0.1256(2) 0.0573(11) Uani 1 1 d . . . . .
H8A H 1.075274 -0.144705 0.119393 0.086 Uiso 1 1 calc R U . . .
H8B H 0.958105 -0.093317 0.168574 0.086 Uiso 1 1 calc R U . . .
H8C H 0.922356 -0.061877 0.095414 0.086 Uiso 1 1 calc R U . . .
C40 C 0.0498(6) 0.7627(4) 0.3137(2) 0.0569(12) Uani 1 1 d . . . . .
H40A H -0.046529 0.764553 0.286841 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5606(8) 0.8504(3) 0.0491(2) 0.0614(12) Uani 1 1 d . . . . .
H30A H 0.572730 0.919443 0.049677 0.092 Uiso 1 1 calc R U . . .
H30B H 0.666603 0.829510 0.024159 0.092 Uiso 1 1 calc R U . . .
H30C H 0.446473 0.842552 0.030155 0.092 Uiso 1 1 calc R U . . .
C39 C 0.0239(6) 0.7155(5) 0.3774(2) 0.0653(14) Uani 1 1 d . . . . .
H39A H -0.090699 0.686050 0.393660 0.078 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'
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'
H H 0.0000 0.0000 '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
C14 O10 H10 109.5 . . ?
C33 N6 C28 127.3(3) . . ?
C33 N6 H31A 116.3 . . ?
C28 N6 H31A 116.3 . . ?
C12 N3 C11 128.4(3) . . ?
C12 N3 H3A 115.8 . . ?
C11 N3 H3A 115.8 . . ?
C22 N1 H1A 120.0 . . ?
C22 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
O13 N5 O14 122.7(4) . . ?
O13 N5 C15 118.5(4) . . ?
O14 N5 C15 118.8(3) . . ?
C35 O11 H11 109.5 . . ?
O12 C35 O11 122.2(4) . . ?
O12 C35 C36 119.6(4) . . ?
O11 C35 C36 118.2(3) . . ?
C24 C26 C25 117.3(3) . . ?
C24 C26 C27 122.4(3) . . ?
C25 C26 C27 120.2(3) . . ?
C15 C16 C17 116.5(3) . . ?
C15 C16 C14 126.1(3) . . ?
C17 C16 C14 117.3(3) . . ?
O9 C14 O10 125.6(3) . . ?
O9 C14 C16 117.8(3) . . ?
O10 C14 C16 116.5(3) . . ?
O2 C11 N3 120.1(3) . . ?
O2 C11 C9 123.2(3) . . ?
N3 C11 C9 116.7(3) . . ?
O3 C33 N6 119.5(3) . . ?
O3 C33 C32 123.0(3) . . ?
N6 C33 C32 117.5(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 N2 119.3(3) . . ?
C1 C2 N2 119.4(3) . . ?
C16 C15 C20 123.1(3) . . ?
C16 C15 N5 119.9(3) . . ?
C20 C15 N5 117.0(3) . . ?
O4 C28 N6 119.5(3) . . ?
O4 C28 C27 124.0(3) . . ?
N6 C28 C27 116.4(3) . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 C13 122.9(3) . . ?
C6 C5 C13 119.3(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 N1 120.1(3) . . ?
C21 C22 N1 119.5(3) . . ?
C36 C37 C38 116.3(3) . . ?
C36 C37 N10 126.0(3) . . ?
C38 C37 N10 117.7(3) . . ?
C10 C13 C12 108.1(3) . . ?
C10 C13 C5 113.1(3) . . ?
C12 C13 C5 107.8(3) . . ?
C10 C13 C7 110.7(3) . . ?
C12 C13 C7 107.8(3) . . ?
C5 C13 C7 109.2(3) . . ?
C34 C27 C26 113.6(3) . . ?
C34 C27 C28 107.7(3) . . ?
C26 C27 C28 107.6(3) . . ?
C34 C27 C29 111.6(3) . . ?
C26 C27 C29 106.7(3) . . ?
C28 C27 C29 109.6(3) . . ?
O1 C12 N3 119.6(3) . . ?
O1 C12 C13 123.0(3) . . ?
N3 C12 C13 117.4(3) . . ?
O7 N10 O8 125.7(3) . . ?
O7 N10 C37 117.9(3) . . ?
O8 N10 C37 116.3(3) . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
C37 C36 C41 123.2(4) . . ?
C37 C36 C35 120.3(3) . . ?
C41 C36 C35 116.5(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3B 120.2 . . ?
C4 C3 H3B 120.2 . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 H1C 120.6 . . ?
C6 C1 H1C 120.6 . . ?
C26 C24 C23 121.7(3) . . ?
C26 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C32 C34 C27 113.2(3) . . ?
C32 C34 H34A 108.9 . . ?
C27 C34 H34A 108.9 . . ?
C32 C34 H34B 108.9 . . ?
C27 C34 H34B 108.9 . . ?
H34A C34 H34B 107.8 . . ?
C9 C10 C13 112.9(3) . . ?
C9 C10 H10A 109.0 . . ?
C13 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C13 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6A 119.3 . . ?
C1 C6 H6A 119.3 . . ?
C25 C21 C22 119.7(3) . . ?
C25 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C11 C9 C10 112.8(3) . . ?
C11 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C11 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C33 C32 C34 114.3(3) . . ?
C33 C32 H32A 108.7 . . ?
C34 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C34 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C19 C20 C15 118.6(4) . . ?
C19 C20 H20A 120.7 . . ?
C15 C20 H20A 120.7 . . ?
C21 C25 C26 121.7(3) . . ?
C21 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C30 C29 C27 116.3(3) . . ?
C30 C29 H29A 108.2 . . ?
C27 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C27 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C8 C7 C13 114.3(3) . . ?
C8 C7 H7A 108.7 . . ?
C13 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C13 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C40 C41 C36 118.6(4) . . ?
C40 C41 H41A 120.7 . . ?
C36 C41 H41A 120.7 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
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
O10 C14 1.249(4) . ?
O10 H10 0.8200 . ?
O9 C14 1.246(4) . ?
O3 C33 1.219(4) . ?
O8 N10 1.249(4) . ?
O2 C11 1.214(4) . ?
O1 C12 1.208(4) . ?
O4 C28 1.212(4) . ?
O7 N10 1.242(4) . ?
N6 C33 1.376(4) . ?
N6 C28 1.390(4) . ?
N6 H31A 0.8600 . ?
N3 C12 1.372(4) . ?
N3 C11 1.378(5) . ?
N3 H3A 0.8600 . ?
N1 C22 1.452(4) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
O14 N5 1.205(4) . ?
N2 C2 1.469(4) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N5 O13 1.203(5) . ?
N5 C15 1.469(5) . ?
O11 C35 1.215(5) . ?
O11 H11 0.8200 . ?
C35 O12 1.194(5) . ?
C35 C36 1.455(5) . ?
C26 C24 1.384(5) . ?
C26 C25 1.395(5) . ?
C26 C27 1.536(4) . ?
C16 C15 1.381(5) . ?
C16 C17 1.392(5) . ?
C16 C14 1.519(4) . ?
C11 C9 1.492(5) . ?
C33 C32 1.478(5) . ?
C2 C3 1.369(5) . ?
C2 C1 1.370(5) . ?
C15 C20 1.387(5) . ?
C28 C27 1.538(5) . ?
C5 C4 1.382(5) . ?
C5 C6 1.394(5) . ?
C5 C13 1.541(5) . ?
C22 C23 1.369(5) . ?
C22 C21 1.384(5) . ?
C37 C36 1.380(5) . ?
C37 C38 1.393(5) . ?
C37 N10 1.516(5) . ?
C13 C10 1.537(5) . ?
C13 C12 1.537(5) . ?
C13 C7 1.553(5) . ?
C27 C34 1.524(5) . ?
C27 C29 1.548(5) . ?
C4 C3 1.382(5) . ?
C4 H4A 0.9300 . ?
C36 C41 1.382(5) . ?
C3 H3B 0.9300 . ?
C1 C6 1.395(5) . ?
C1 H1C 0.9300 . ?
C24 C23 1.391(5) . ?
C24 H24A 0.9300 . ?
C34 C32 1.512(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C10 C9 1.521(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 H6A 0.9300 . ?
C21 C25 1.369(5) . ?
C21 H21A 0.9300 . ?
C17 C18 1.375(5) . ?
C17 H17A 0.9300 . ?
C23 H23A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C20 C19 1.375(6) . ?
C20 H20A 0.9300 . ?
C25 H25A 0.9300 . ?
C29 C30 1.525(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C7 C8 1.524(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C41 C40 1.365(6) . ?
C41 H41A 0.9300 . ?
C18 C19 1.371(6) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C38 C39 1.375(6) . ?
C38 H38A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C40 C39 1.369(7) . ?
C40 H40A 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C39 H39A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C38 H38A O9 0.93 2.49 3.388(5) 162.4 2_666 yes
O11 H11 O8 0.82 2.60 3.130(4) 123.4 . yes
N1 H1B O9 0.86 2.24 2.763(4) 119.5 . yes
