#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:57:56 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/02/7160224.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_7160224
loop_
_publ_author_name
'Koike, Daiki'
'Masu, Hyuma'
'Kikkawa, Shoko'
'Chiba, Ayako'
'Kamohara, Kaho'
'Okuda, Arisa'
'Hikawa, Hidemasa'
'Azumaya, Isao'
_publ_section_title
;
 Chiral spherical aromatic amides: one-step synthesis and their
 stereochemical/chiroptical properties.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              145
_journal_page_last               150
_journal_paper_doi               10.1039/d4ob01458h
_journal_volume                  23
_journal_year                    2024
_chemical_formula_moiety         'C42 H42 N6 O6'
_chemical_formula_sum            'C42 H42 N6 O6'
_chemical_formula_weight         726.83
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-09-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.206(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.4033(5)
_cell_length_b                   9.78786(18)
_cell_length_c                   21.6095(7)
_cell_measurement_reflns_used    29184
_cell_measurement_temperature    93
_cell_measurement_theta_max      73.23
_cell_measurement_theta_min      2.62
_cell_volume                     3577.57(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55003
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         2.612
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1536.00
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1329P)²+1.0003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5023
_reflns_number_total             6489
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4ob01458h2.cif
_cod_data_source_block           ach049_01_CF-THF_
_cod_depositor_comments
'Adding full bibliography for 7160223--7160224.cif.'
_cod_database_code               7160224
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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
O25 O 0.80355(13) 0.6021(2) 0.88607(10) 0.0642(5) Uani 1 1 d . . . . .
O26 O 0.78421(14) 0.81843(19) 0.62590(12) 0.0678(6) Uani 1 1 d . . . . .
O27 O 0.60631(14) -0.1292(2) 0.67928(12) 0.0718(6) Uani 1 1 d . . . . .
O28 O 0.44841(11) 0.42334(18) 0.54940(10) 0.0516(4) Uani 1 1 d . . . . .
O29 O 0.69003(11) 0.1943(2) 0.39777(10) 0.0565(5) Uani 1 1 d . . . . .
O30 O 1.01407(12) 0.0999(3) 0.75144(12) 0.0750(7) Uani 1 1 d . . . . .
N1 N 0.54591(12) 0.4958(2) 0.64719(11) 0.0444(5) Uani 1 1 d . . . . .
N7 N 0.62826(12) 0.1250(2) 0.46495(11) 0.0471(5) Uani 1 1 d . . . . .
N13 N 0.79480(13) 0.6251(2) 0.57368(12) 0.0496(5) Uani 1 1 d . . . . .
N15 N 0.93556(13) 0.1918(3) 0.65180(12) 0.0543(6) Uani 1 1 d . . . . .
N19 N 0.84709(13) 0.3990(2) 0.86204(12) 0.0534(6) Uani 1 1 d . . . . .
N21 N 0.71284(13) -0.0110(2) 0.74661(12) 0.0494(5) Uani 1 1 d . . . . .
C1 C 0.62985(14) 0.5218(2) 0.67613(13) 0.0426(5) Uani 1 1 d . . . . .
C2 C 0.67451(15) 0.4983(2) 0.74381(13) 0.0451(6) Uani 1 1 d . . . . .
H2 H 0.650790 0.459291 0.771577 0.054 Uiso 1 1 calc R U . . .
C3 C 0.75451(15) 0.5323(2) 0.77080(13) 0.0449(6) Uani 1 1 d . . . . .
C4 C 0.78875(15) 0.5898(2) 0.72992(14) 0.0464(6) Uani 1 1 d . . . . .
H4 H 0.843317 0.612743 0.748486 0.056 Uiso 1 1 calc R U . . .
C5 C 0.74398(15) 0.6138(2) 0.66238(14) 0.0446(6) Uani 1 1 d . . . . .
C6 C 0.66433(15) 0.5787(2) 0.63528(14) 0.0458(6) Uani 1 1 d . . . . .
H6 H 0.633455 0.593486 0.588818 0.055 Uiso 1 1 calc R U . . .
C7 C 0.61572(14) 0.1475(3) 0.52570(14) 0.0454(6) Uani 1 1 d . . . . .
C8 C 0.64158(14) 0.0535(3) 0.57688(14) 0.0478(6) Uani 1 1 d . . . . .
H8 H 0.666158 -0.028587 0.571719 0.057 Uiso 1 1 calc R U . . .
C9 C 0.63158(14) 0.0791(3) 0.63659(14) 0.0469(6) Uani 1 1 d . . . . .
C10 C 0.59584(15) 0.2001(2) 0.64368(14) 0.0471(6) Uani 1 1 d . . . . .
H10 H 0.591971 0.220192 0.685286 0.056 Uiso 1 1 calc R U . . .
C11 C 0.56582(14) 0.2915(2) 0.59057(13) 0.0441(6) Uani 1 1 d . . . . .
C12 C 0.57519(14) 0.2648(3) 0.53079(13) 0.0442(6) Uani 1 1 d . . . . .
H12 H 0.554179 0.325837 0.493790 0.053 Uiso 1 1 calc R U . . .
C13 C 0.79769(15) 0.4781(3) 0.57063(13) 0.0461(6) Uani 1 1 d . . . . .
C14 C 0.86163(15) 0.4070(3) 0.61675(14) 0.0494(6) Uani 1 1 d . . . . .
H14 H 0.901620 0.453796 0.652622 0.059 Uiso 1 1 calc R U . . .
C15 C 0.86606(14) 0.2662(3) 0.60947(14) 0.0495(6) Uani 1 1 d . . . . .
C16 C 0.80699(14) 0.1975(3) 0.55769(13) 0.0472(6) Uani 1 1 d . . . . .
H16 H 0.809556 0.101171 0.553756 0.057 Uiso 1 1 calc R U . . .
C17 C 0.74403(14) 0.2704(3) 0.51159(13) 0.0447(6) Uani 1 1 d . . . . .
C18 C 0.73938(15) 0.4117(3) 0.51804(13) 0.0456(6) Uani 1 1 d . . . . .
H18 H 0.696475 0.461622 0.486527 0.055 Uiso 1 1 calc R U . . .
C19 C 0.83906(15) 0.2932(3) 0.81400(14) 0.0502(6) Uani 1 1 d . . . . .
C20 C 0.77820(16) 0.1997(3) 0.79965(15) 0.0516(6) Uani 1 1 d . . . . .
H20 H 0.740731 0.209357 0.819535 0.062 Uiso 1 1 calc R U . . .
C21 C 0.77200(15) 0.0925(3) 0.75639(14) 0.0481(6) Uani 1 1 d . . . . .
C22 C 0.82599(15) 0.0783(3) 0.72623(14) 0.0503(6) Uani 1 1 d . . . . .
H22 H 0.821183 0.005108 0.695993 0.060 Uiso 1 1 calc R U . . .
C23 C 0.88699(15) 0.1727(3) 0.74100(14) 0.0497(6) Uani 1 1 d . . . . .
C24 C 0.89444(15) 0.2799(3) 0.78530(14) 0.0516(6) Uani 1 1 d . . . . .
H24 H 0.936734 0.343263 0.795831 0.062 Uiso 1 1 calc R U . . .
C25 C 0.80329(15) 0.5141(3) 0.84453(13) 0.0466(6) Uani 1 1 d . . . . .
C26 C 0.77734(15) 0.6928(3) 0.61981(14) 0.0490(6) Uani 1 1 d . . . . .
C27 C 0.65085(16) -0.0292(3) 0.68955(15) 0.0497(6) Uani 1 1 d . . . . .
C28 C 0.51550(15) 0.4104(2) 0.59318(13) 0.0452(6) Uani 1 1 d . . . . .
C29 C 0.68486(14) 0.1956(3) 0.45299(14) 0.0460(6) Uani 1 1 d . . . . .
C30 C 0.95073(16) 0.1525(3) 0.71518(15) 0.0542(7) Uani 1 1 d . . . . .
C31 C 0.49548(16) 0.6091(3) 0.65306(14) 0.0489(6) Uani 1 1 d . . . . .
H31A H 0.439359 0.585440 0.626864 0.059 Uiso 1 1 calc R U . . .
H31B H 0.507461 0.692491 0.632915 0.059 Uiso 1 1 calc R U . . .
C32 C 0.50671(18) 0.6396(3) 0.72463(15) 0.0588(7) Uani 1 1 d . . . . .
H32A H 0.497660 0.556371 0.745761 0.071 Uiso 1 1 calc R U . . .
H32B H 0.469014 0.710185 0.724837 0.071 Uiso 1 1 calc R U . . .
H32C H 0.560744 0.672225 0.749825 0.071 Uiso 1 1 calc R U . . .
C33 C 0.57623(16) 0.0316(3) 0.41364(15) 0.0536(7) Uani 1 1 d . . . . .
H33A H 0.561698 0.073439 0.368633 0.064 Uiso 1 1 calc R U . . .
H33B H 0.527032 0.017792 0.421147 0.064 Uiso 1 1 calc R U . . .
C34 C 0.61522(19) -0.1071(3) 0.41494(17) 0.0630(8) Uani 1 1 d . . . . .
H34A H 0.665009 -0.093704 0.409265 0.076 Uiso 1 1 calc R U . . .
H34B H 0.579724 -0.164301 0.378250 0.076 Uiso 1 1 calc R U . . .
H34C H 0.625898 -0.152197 0.458151 0.076 Uiso 1 1 calc R U . . .
C35 C 0.82015(19) 0.7032(3) 0.52719(16) 0.0637(8) Uani 1 1 d . . . . .
H35A H 0.790465 0.790307 0.515742 0.076 Uiso 1 1 calc R U . . .
H35B H 0.806616 0.650486 0.485011 0.076 Uiso 1 1 calc R U . . .
C36 C 0.9058(2) 0.7334(6) 0.5554(3) 0.1180(18) Uani 1 1 d . . . . .
H36A H 0.935481 0.648339 0.559666 0.142 Uiso 1 1 calc R U . . .
H36B H 0.920908 0.775542 0.599884 0.142 Uiso 1 1 calc R U . . .
H36C H 0.917741 0.796281 0.525404 0.142 Uiso 1 1 calc R U . . .
C37 C 0.99777(17) 0.1721(4) 0.62519(17) 0.0671(8) Uani 1 1 d . . . . .
H37A H 0.972730 0.146508 0.577035 0.081 Uiso 1 1 calc R U . . .
H37B H 1.032820 0.096134 0.649712 0.081 Uiso 1 1 calc R U . . .
C38 C 1.04629(19) 0.2989(4) 0.6324(2) 0.0798(10) Uani 1 1 d . . . . .
H38A H 1.012308 0.372824 0.605908 0.096 Uiso 1 1 calc R U . . .
H38B H 1.088114 0.280925 0.616147 0.096 Uiso 1 1 calc R U . . .
H38C H 1.070125 0.325776 0.679920 0.096 Uiso 1 1 calc R U . . .
C39 C 0.89580(18) 0.3713(3) 0.93240(15) 0.0597(7) Uani 1 1 d . . . . .
H39A H 0.874226 0.421337 0.961218 0.072 Uiso 1 1 calc R U . . .
H39B H 0.950135 0.404914 0.943034 0.072 Uiso 1 1 calc R U . . .
C40 C 0.8987(2) 0.2170(4) 0.94835(19) 0.0782(10) Uani 1 1 d . . . . .
H40A H 0.923757 0.168023 0.922428 0.094 Uiso 1 1 calc R U . . .
H40B H 0.844785 0.182660 0.936171 0.094 Uiso 1 1 calc R U . . .
H40C H 0.929324 0.202525 0.996554 0.094 Uiso 1 1 calc R U . . .
C41 C 0.72736(17) -0.1101(3) 0.80200(16) 0.0597(7) Uani 1 1 d . . . . .
H41A H 0.784084 -0.107986 0.832290 0.072 Uiso 1 1 calc R U . . .
H41B H 0.714860 -0.203295 0.782875 0.072 Uiso 1 1 calc R U . . .
C42 C 0.6784(2) -0.0800(3) 0.84233(18) 0.0736(9) Uani 1 1 d . . . . .
H42A H 0.622191 -0.082820 0.812652 0.088 Uiso 1 1 calc R U . . .
H42B H 0.691868 0.010923 0.862627 0.088 Uiso 1 1 calc R U . . .
H42C H 0.689471 -0.148613 0.877927 0.088 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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
C28 N1 C1 119.17(19) . . ?
C28 N1 C31 118.2(2) . . ?
C1 N1 C31 115.51(19) . . ?
C29 N7 C7 120.5(2) . . ?
C29 N7 C33 119.7(2) . . ?
C7 N7 C33 119.65(19) . . ?
C26 N13 C13 123.5(2) . . ?
C26 N13 C35 119.0(2) . . ?
C13 N13 C35 117.2(2) . . ?
C30 N15 C15 124.6(2) . . ?
C30 N15 C37 118.5(2) . . ?
C15 N15 C37 116.6(2) . . ?
C25 N19 C19 121.4(2) . . ?
C25 N19 C39 120.2(2) . . ?
C19 N19 C39 117.9(2) . . ?
C27 N21 C21 123.8(2) . . ?
C27 N21 C41 118.7(2) . . ?
C21 N21 C41 117.2(2) . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 N1 121.1(2) . . ?
C6 C1 N1 118.3(2) . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 C25 119.5(2) . . ?
C2 C3 C25 120.5(2) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 C26 121.0(2) . . ?
C6 C5 C26 119.1(2) . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C12 120.9(2) . . ?
C8 C7 N7 120.3(2) . . ?
C12 C7 N7 118.7(2) . . ?
C7 C8 C9 119.6(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 C27 119.9(2) . . ?
C8 C9 C27 120.1(2) . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 C28 121.3(2) . . ?
C12 C11 C28 118.9(2) . . ?
C11 C12 C7 119.5(2) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C18 C13 C14 121.2(2) . . ?
C18 C13 N13 118.5(2) . . ?
C14 C13 N13 120.1(2) . . ?
C13 C14 C15 119.0(2) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 N15 118.9(2) . . ?
C14 C15 N15 120.3(2) . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 C29 118.6(2) . . ?
C18 C17 C29 121.1(2) . . ?
C13 C18 C17 119.4(3) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C24 120.6(3) . . ?
C20 C19 N19 118.9(2) . . ?
C24 C19 N19 120.4(2) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 N21 119.4(2) . . ?
C22 C21 N21 119.9(2) . . ?
C23 C22 C21 119.1(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 C30 118.5(2) . . ?
C22 C23 C30 120.5(2) . . ?
C23 C24 C19 119.1(2) . . ?
C23 C24 H24 120.5 . . ?
C19 C24 H24 120.5 . . ?
O25 C25 N19 123.0(3) . . ?
O25 C25 C3 121.0(2) . . ?
N19 C25 C3 116.0(2) . . ?
O26 C26 N13 121.8(2) . . ?
O26 C26 C5 119.6(2) . . ?
N13 C26 C5 118.5(2) . . ?
O27 C27 N21 122.7(3) . . ?
O27 C27 C9 118.8(3) . . ?
N21 C27 C9 118.4(2) . . ?
O28 C28 N1 123.0(2) . . ?
O28 C28 C11 119.8(2) . . ?
N1 C28 C11 117.1(2) . . ?
O29 C29 N7 122.5(2) . . ?
O29 C29 C17 121.0(2) . . ?
N7 C29 C17 116.4(2) . . ?
O30 C30 N15 122.2(2) . . ?
O30 C30 C23 120.1(3) . . ?
N15 C30 C23 117.7(2) . . ?
N1 C31 C32 113.5(2) . . ?
N1 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N1 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N7 C33 C34 112.2(2) . . ?
N7 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
N7 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N13 C35 C36 113.2(3) . . ?
N13 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N13 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N15 C37 C38 111.8(3) . . ?
N15 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
N15 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N19 C39 C40 111.6(3) . . ?
N19 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
N19 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N21 C41 C42 112.3(2) . . ?
N21 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
N21 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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
O25 C25 1.243(3) . ?
O26 C26 1.238(3) . ?
O27 C27 1.240(3) . ?
O28 C28 1.231(3) . ?
O29 C29 1.234(3) . ?
O30 C30 1.232(3) . ?
N1 C28 1.364(3) . ?
N1 C1 1.442(3) . ?
N1 C31 1.483(3) . ?
N7 C29 1.357(3) . ?
N7 C7 1.437(3) . ?
N7 C33 1.465(3) . ?
N13 C26 1.337(3) . ?
N13 C13 1.442(3) . ?
N13 C35 1.476(3) . ?
N15 C30 1.342(4) . ?
N15 C15 1.443(3) . ?
N15 C37 1.482(3) . ?
N19 C25 1.349(3) . ?
N19 C19 1.433(4) . ?
N19 C39 1.454(4) . ?
N21 C27 1.321(4) . ?
N21 C21 1.441(3) . ?
N21 C41 1.481(3) . ?
C1 C2 1.386(4) . ?
C1 C6 1.390(3) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(3) . ?
C3 C25 1.500(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(4) . ?
C5 C26 1.505(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(4) . ?
C7 C12 1.397(3) . ?
C8 C9 1.396(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 C27 1.497(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 C28 1.502(3) . ?
C12 H12 0.9500 . ?
C13 C18 1.380(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C16 C17 1.391(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(4) . ?
C17 C29 1.496(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 C24 1.392(4) . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C22 C23 1.390(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(4) . ?
C23 C30 1.497(3) . ?
C24 H24 0.9500 . ?
C31 C32 1.507(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.531(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.478(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.501(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.545(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.509(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 N1 C1 C2 -124.4(3) . . . . ?
C31 N1 C1 C2 85.7(3) . . . . ?
C28 N1 C1 C6 59.3(3) . . . . ?
C31 N1 C1 C6 -90.6(3) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
N1 C1 C2 C3 -176.1(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C25 177.1(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C25 C3 C4 C5 -176.8(2) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C3 C4 C5 C26 171.7(2) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
N1 C1 C6 C5 175.6(2) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C26 C5 C6 C1 -171.6(2) . . . . ?
C29 N7 C7 C8 -104.8(3) . . . . ?
C33 N7 C7 C8 79.1(3) . . . . ?
C29 N7 C7 C12 76.7(3) . . . . ?
C33 N7 C7 C12 -99.4(3) . . . . ?
C12 C7 C8 C9 -3.9(4) . . . . ?
N7 C7 C8 C9 177.6(2) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C7 C8 C9 C27 172.9(2) . . . . ?
C8 C9 C10 C11 3.9(4) . . . . ?
C27 C9 C10 C11 -169.3(2) . . . . ?
C9 C10 C11 C12 -3.2(4) . . . . ?
C9 C10 C11 C28 169.8(2) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C28 C11 C12 C7 -174.2(2) . . . . ?
C8 C7 C12 C11 4.6(4) . . . . ?
N7 C7 C12 C11 -176.9(2) . . . . ?
C26 N13 C13 C18 109.7(3) . . . . ?
C35 N13 C13 C18 -76.4(3) . . . . ?
C26 N13 C13 C14 -75.6(3) . . . . ?
C35 N13 C13 C14 98.3(3) . . . . ?
C18 C13 C14 C15 -0.4(4) . . . . ?
N13 C13 C14 C15 -175.0(2) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C13 C14 C15 N15 173.2(2) . . . . ?
C30 N15 C15 C16 -105.4(3) . . . . ?
C37 N15 C15 C16 81.7(3) . . . . ?
C30 N15 C15 C14 80.2(3) . . . . ?
C37 N15 C15 C14 -92.6(3) . . . . ?
C14 C15 C16 C17 1.8(4) . . . . ?
N15 C15 C16 C17 -172.5(2) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C15 C16 C17 C29 174.9(2) . . . . ?
C14 C13 C18 C17 0.9(3) . . . . ?
N13 C13 C18 C17 175.7(2) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C29 C17 C18 C13 -176.2(2) . . . . ?
C25 N19 C19 C20 -81.9(3) . . . . ?
C39 N19 C19 C20 89.7(3) . . . . ?
C25 N19 C19 C24 101.8(3) . . . . ?
C39 N19 C19 C24 -86.6(3) . . . . ?
C24 C19 C20 C21 -0.2(4) . . . . ?
N19 C19 C20 C21 -176.4(2) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C19 C20 C21 N21 174.4(2) . . . . ?
C27 N21 C21 C20 112.1(3) . . . . ?
C41 N21 C21 C20 -74.0(3) . . . . ?
C27 N21 C21 C22 -72.7(3) . . . . ?
C41 N21 C21 C22 101.2(3) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
N21 C21 C22 C23 -174.3(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C21 C22 C23 C30 173.7(2) . . . . ?
C22 C23 C24 C19 -1.1(4) . . . . ?
C30 C23 C24 C19 -174.8(3) . . . . ?
C20 C19 C24 C23 1.1(4) . . . . ?
N19 C19 C24 C23 177.3(2) . . . . ?
C19 N19 C25 O25 173.3(2) . . . . ?
C39 N19 C25 O25 1.9(4) . . . . ?
C19 N19 C25 C3 -7.9(3) . . . . ?
C39 N19 C25 C3 -179.4(2) . . . . ?
C4 C3 C25 O25 94.0(3) . . . . ?
C2 C3 C25 O25 -82.9(3) . . . . ?
C4 C3 C25 N19 -84.8(3) . . . . ?
C2 C3 C25 N19 98.2(3) . . . . ?
C13 N13 C26 O26 171.5(3) . . . . ?
C35 N13 C26 O26 -2.3(4) . . . . ?
C13 N13 C26 C5 -12.1(4) . . . . ?
C35 N13 C26 C5 174.1(2) . . . . ?
C4 C5 C26 O26 -75.1(3) . . . . ?
C6 C5 C26 O26 97.3(3) . . . . ?
C4 C5 C26 N13 108.4(3) . . . . ?
C6 C5 C26 N13 -79.1(3) . . . . ?
C21 N21 C27 O27 170.4(3) . . . . ?
C41 N21 C27 O27 -3.4(4) . . . . ?
C21 N21 C27 C9 -12.6(4) . . . . ?
C41 N21 C27 C9 173.5(2) . . . . ?
C10 C9 C27 O27 100.9(3) . . . . ?
C8 C9 C27 O27 -72.3(3) . . . . ?
C10 C9 C27 N21 -76.2(3) . . . . ?
C8 C9 C27 N21 110.7(3) . . . . ?
C1 N1 C28 O28 -149.1(2) . . . . ?
C31 N1 C28 O28 0.0(3) . . . . ?
C1 N1 C28 C11 34.5(3) . . . . ?
C31 N1 C28 C11 -176.4(2) . . . . ?
C10 C11 C28 O28 -122.3(3) . . . . ?
C12 C11 C28 O28 50.7(3) . . . . ?
C10 C11 C28 N1 54.2(3) . . . . ?
C12 C11 C28 N1 -132.8(2) . . . . ?
C7 N7 C29 O29 -169.2(2) . . . . ?
C33 N7 C29 O29 6.9(4) . . . . ?
C7 N7 C29 C17 13.8(3) . . . . ?
C33 N7 C29 C17 -170.1(2) . . . . ?
C16 C17 C29 O29 -96.2(3) . . . . ?
C18 C17 C29 O29 79.9(3) . . . . ?
C16 C17 C29 N7 80.8(3) . . . . ?
C18 C17 C29 N7 -103.1(3) . . . . ?
C15 N15 C30 O30 -173.4(3) . . . . ?
C37 N15 C30 O30 -0.6(4) . . . . ?
C15 N15 C30 C23 7.6(4) . . . . ?
C37 N15 C30 C23 -179.7(3) . . . . ?
C24 C23 C30 O30 76.8(4) . . . . ?
C22 C23 C30 O30 -96.9(4) . . . . ?
C24 C23 C30 N15 -104.1(3) . . . . ?
C22 C23 C30 N15 82.2(4) . . . . ?
C28 N1 C31 C32 144.2(2) . . . . ?
C1 N1 C31 C32 -65.6(3) . . . . ?
C29 N7 C33 C34 81.3(3) . . . . ?
C7 N7 C33 C34 -102.5(3) . . . . ?
C26 N13 C35 C36 85.2(4) . . . . ?
C13 N13 C35 C36 -89.0(4) . . . . ?
C30 N15 C37 C38 -95.5(4) . . . . ?
C15 N15 C37 C38 77.8(4) . . . . ?
C25 N19 C39 C40 144.9(3) . . . . ?
C19 N19 C39 C40 -26.9(4) . . . . ?
C27 N21 C41 C42 -82.2(3) . . . . ?
C21 N21 C41 C42 103.5(3) . . . . ?
