#------------------------------------------------------------------------------
#$Date: 2026-02-24 02:54:52 +0100 (Tue 24 de Feb de 2026) $
#$Revision: 304600 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064296.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_7064296
loop_
_publ_author_name
'Kishimoto, Yuto'
'Katagiri, Hiroshi'
'Yamada, Manabu'
_publ_section_title
;
 Synthesis and crystal structure of a [2+4]-type organic cage based on
 calix[4]arene
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3450
_journal_page_last               3456
_journal_paper_doi               10.1039/D5NJ03563E
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C76 H72 N8 O8 [+ solvent]'
_chemical_formula_sum            'C76 H72 N8 O8'
_chemical_formula_weight         1225.41
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-04 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                108.584(3)
_cell_angle_beta                 102.988(3)
_cell_angle_gamma                105.227(3)
_cell_formula_units_Z            1
_cell_length_a                   10.5410(4)
_cell_length_b                   15.7908(5)
_cell_length_c                   16.3627(7)
_cell_measurement_reflns_used    8275
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.0240
_cell_measurement_theta_min      2.1040
_cell_volume                     2345.00(18)
_computing_cell_refinement       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_molecular_graphics    'PLATON (Spek, 2020)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.099
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.868
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_recrystallization_method 'Vapor diffusion method'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.1078
_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)+(0.0977P)²+7.1665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2890
_refine_ls_wR_factor_ref         0.3154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5011
_reflns_number_total             8489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03563e2.cif
_cod_data_source_block           20240525_yamada_cpoc-pda_150k_auto_sq
_cod_original_cell_volume        2345.00(16)
_cod_database_code               7064296
_shelx_shelxl_version_number     2019/3
_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   0.996
_shelx_estimated_absorpt_t_max   0.999
_oxdiff_exptl_absorpt_empirical_full_min 0.831
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
O1 O 0.7311(4) 0.6257(3) 1.5080(3) 0.0544(11) Uani 1 1 d . . . . .
H1 H 0.811745 0.629686 1.507029 0.082 Uiso 1 1 calc R U . . .
C1 C 0.6374(6) 0.5442(5) 1.4402(4) 0.0527(16) Uani 1 1 d . . . . .
C2 C 0.4969(6) 0.5370(5) 1.4115(4) 0.0493(15) Uani 1 1 d . . . . .
C3 C 0.3973(6) 0.4522(5) 1.3424(4) 0.0548(16) Uani 1 1 d . . . . .
H3 H 0.302477 0.446986 1.323469 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4327(6) 0.3761(5) 1.3010(4) 0.0597(18) Uani 1 1 d . . . . .
C5 C 0.5732(6) 0.3825(5) 1.3286(4) 0.0550(16) Uani 1 1 d . . . . .
H5 H 0.597959 0.329963 1.299210 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6741(6) 0.4646(5) 1.3979(4) 0.0478(15) Uani 1 1 d . . . . .
C7 C 0.3240(7) 0.2911(6) 1.2282(5) 0.0648(19) Uani 1 1 d . . . . .
H7 H 0.231189 0.290533 1.213720 0.078 Uiso 1 1 calc R U . . .
N1 N 0.3445(6) 0.2156(6) 1.1811(4) 0.085(2) Uani 1 1 d . . . . .
C8 C 0.2184(8) 0.1403(7) 1.1064(5) 0.100(3) Uani 1 1 d . . . . .
H8 H 0.133107 0.149273 1.117006 0.120 Uiso 1 1 calc R U . . .
H8A H 0.215311 0.076115 1.103271 0.120 Uiso 1 1 calc R U . . .
C9 C 0.8223(5) 0.4681(4) 1.4269(4) 0.0470(14) Uani 1 1 d . . . . .
H9 H 0.865428 0.504337 1.494100 0.056 Uiso 1 1 calc R U . . .
H9A H 0.820880 0.401977 1.412669 0.056 Uiso 1 1 calc R U . . .
O2 O 0.9735(4) 0.6697(3) 1.4934(2) 0.0459(9) Uani 1 1 d . . . . .
C10 C 0.9818(5) 0.6160(4) 1.4193(4) 0.0412(13) Uani 1 1 d . . . . .
C11 C 0.9115(5) 0.5138(4) 1.3813(4) 0.0405(13) Uani 1 1 d . . . . .
C12 C 0.9243(5) 0.4577(4) 1.3024(4) 0.0417(13) Uani 1 1 d . . . . .
H12 H 0.879799 0.390072 1.278747 0.050 Uiso 1 1 calc R U . . .
C13 C 1.0029(5) 0.4988(4) 1.2553(3) 0.0370(12) Uani 1 1 d . . . . .
C14 C 1.0714(5) 0.5991(4) 1.2922(3) 0.0378(12) Uani 1 1 d . . . . .
H14 H 1.122768 0.627001 1.260453 0.045 Uiso 1 1 calc R U . . .
C15 C 1.0655(5) 0.6578(4) 1.3735(3) 0.0380(12) Uani 1 1 d . . . . .
C16 C 1.0156(6) 0.4330(4) 1.1764(3) 0.0426(13) Uani 1 1 d . . . . .
H16 H 0.967629 0.366808 1.160121 0.051 Uiso 1 1 calc R U . . .
N2 N 1.0850(5) 0.4534(3) 1.1250(3) 0.0422(11) Uani 1 1 d . . . . .
H2 H 1.129(7) 0.521(5) 1.145(4) 0.063 Uiso 1 1 d . U . . .
C17 C 1.0879(6) 0.3791(4) 1.0440(4) 0.0459(14) Uani 1 1 d . . . . .
H17 H 1.055048 0.315999 1.047521 0.055 Uiso 1 1 calc R U . . .
H17A H 1.185255 0.393069 1.044310 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9976(6) 0.3745(4) 0.9562(3) 0.0442(13) Uani 1 1 d . . . . .
H18 H 1.003335 0.323837 0.904232 0.053 Uiso 1 1 calc R U . . .
H18A H 1.035602 0.436250 0.951067 0.053 Uiso 1 1 calc R U . . .
C19 C 1.1424(5) 0.7638(4) 1.4112(4) 0.0418(13) Uani 1 1 d . . . . .
H19 H 1.225417 0.776157 1.391723 0.050 Uiso 1 1 calc R U . . .
H19A H 1.175733 0.789293 1.478917 0.050 Uiso 1 1 calc R U . . .
O3 O 0.9651(4) 0.8351(3) 1.5065(3) 0.0504(10) Uani 1 1 d . . . . .
H3A H 0.987853 0.787865 1.506299 0.076 Uiso 1 1 calc R U . . .
C20 C 0.9694(5) 0.8484(4) 1.4302(4) 0.0434(13) Uani 1 1 d . . . . .
C21 C 1.0542(5) 0.8173(4) 1.3804(4) 0.0415(13) Uani 1 1 d . . . . .
C22 C 1.0576(6) 0.8362(4) 1.3050(4) 0.0462(14) Uani 1 1 d . . . . .
H22 H 1.116816 0.816941 1.272861 0.055 Uiso 1 1 calc R U . . .
C23 C 0.9756(6) 0.8834(4) 1.2747(4) 0.0515(15) Uani 1 1 d . . . . .
C24 C 0.8910(6) 0.9138(4) 1.3232(4) 0.0516(15) Uani 1 1 d . . . . .
H24 H 0.835453 0.946376 1.302632 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8872(5) 0.8970(4) 1.4011(4) 0.0450(13) Uani 1 1 d . . . . .
C26 C 0.9755(7) 0.8956(4) 1.1895(4) 0.0567(16) Uani 1 1 d . . . . .
H26 H 1.044241 0.882382 1.164013 0.068 Uiso 1 1 calc R U . . .
N3 N 0.8888(6) 0.9228(4) 1.1488(4) 0.0690(15) Uani 1 1 d . . . . .
C27 C 0.8972(8) 0.9295(5) 1.0618(5) 0.075(2) Uani 1 1 d . . . . .
H27 H 0.984748 0.922966 1.053409 0.090 Uiso 1 1 calc R U . . .
H27A H 0.897373 0.992760 1.063396 0.090 Uiso 1 1 calc R U . . .
C28 C 0.7730(8) 0.8507(6) 0.9835(5) 0.077(2) Uani 1 1 d . . . . .
H28 H 0.685251 0.856514 0.992291 0.092 Uiso 1 1 calc R U . . .
H28A H 0.773639 0.787352 0.981029 0.092 Uiso 1 1 calc R U . . .
C29 C 0.7877(6) 0.9223(4) 1.4482(4) 0.0535(16) Uani 1 1 d . . . . .
H29 H 0.772772 0.979387 1.441545 0.064 Uiso 1 1 calc R U . . .
H29A H 0.827766 0.937918 1.514385 0.064 Uiso 1 1 calc R U . . .
O4 O 0.6994(4) 0.8018(3) 1.5379(3) 0.0630(12) Uani 1 1 d . . . . .
H4 H 0.699359 0.752960 1.548151 0.076 Uiso 1 1 calc R U . . .
C30 C 0.6116(6) 0.7740(5) 1.4495(4) 0.0504(15) Uani 1 1 d . . . . .
C31 C 0.6477(5) 0.8378(4) 1.4064(3) 0.0431(13) Uani 1 1 d . . . . .
C32 C 0.5551(5) 0.8153(4) 1.3203(4) 0.0411(13) Uani 1 1 d . . . . .
H32 H 0.574311 0.858039 1.291038 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4388(5) 0.7349(4) 1.2769(3) 0.0378(12) Uani 1 1 d . . . . .
C34 C 0.4116(5) 0.6728(4) 1.3200(4) 0.0400(12) Uani 1 1 d . . . . .
H34 H 0.333338 0.614483 1.287927 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4923(6) 0.6916(4) 1.4068(4) 0.0470(14) Uani 1 1 d . . . . .
C36 C 0.3466(5) 0.7198(4) 1.1884(3) 0.0368(12) Uani 1 1 d . . . . .
H36 H 0.371426 0.768061 1.165871 0.044 Uiso 1 1 calc R U . . .
N4 N 0.2341(5) 0.6461(3) 1.1381(3) 0.0419(11) Uani 1 1 d . . . . .
C37 C 0.1544(6) 0.6457(4) 1.0525(4) 0.0459(14) Uani 1 1 d . . . . .
H37 H 0.161342 0.596236 1.000194 0.055 Uiso 1 1 calc R U . . .
H37A H 0.194707 0.708762 1.050229 0.055 Uiso 1 1 calc R U . . .
C38 C 0.4590(6) 0.6225(5) 1.4519(4) 0.0576(17) Uani 1 1 d . . . . .
H38 H 0.511618 0.655408 1.518463 0.069 Uiso 1 1 calc R U . . .
H38A H 0.358123 0.601119 1.443417 0.069 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'
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
C1 O1 H1 109.5 . . ?
O1 C1 C2 118.2(6) . . ?
O1 C1 C6 122.4(5) . . ?
C2 C1 C6 119.4(6) . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 C38 121.2(5) . . ?
C1 C2 C38 119.5(6) . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 C7 118.4(6) . . ?
C5 C4 C7 121.7(7) . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C9 118.7(6) . . ?
C1 C6 C9 121.5(6) . . ?
N1 C7 C4 124.5(7) . . ?
N1 C7 H7 117.7 . . ?
C4 C7 H7 117.7 . . ?
C7 N1 C8 114.5(7) . . ?
N1 C8 C28 107.1(6) . 2_667 ?
N1 C8 H8 110.3 . . ?
C28 C8 H8 110.3 2_667 . ?
N1 C8 H8A 110.3 . . ?
C28 C8 H8A 110.3 2_667 . ?
H8 C8 H8A 108.5 . . ?
C11 C9 C6 113.7(4) . . ?
C11 C9 H9 108.8 . . ?
C6 C9 H9 108.8 . . ?
C11 C9 H9A 108.8 . . ?
C6 C9 H9A 108.8 . . ?
H9 C9 H9A 107.7 . . ?
O2 C10 C11 121.0(5) . . ?
O2 C10 C15 119.9(5) . . ?
C11 C10 C15 119.1(5) . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 C9 119.9(5) . . ?
C10 C11 C9 120.4(5) . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 C16 124.4(5) . . ?
C12 C13 C16 116.5(5) . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C10 119.4(5) . . ?
C14 C15 C19 119.7(5) . . ?
C10 C15 C19 121.0(5) . . ?
N2 C16 C13 127.4(5) . . ?
N2 C16 H16 116.3 . . ?
C13 C16 H16 116.3 . . ?
C16 N2 C17 122.5(5) . . ?
C16 N2 H2 111(4) . . ?
C17 N2 H2 126(4) . . ?
N2 C17 C18 111.9(4) . . ?
N2 C17 H17 109.2 . . ?
C18 C17 H17 109.2 . . ?
N2 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
H17 C17 H17A 107.9 . . ?
C17 C18 C37 114.5(5) . 2_667 ?
C17 C18 H18 108.6 . . ?
C37 C18 H18 108.6 2_667 . ?
C17 C18 H18A 108.6 . . ?
C37 C18 H18A 108.6 2_667 . ?
H18 C18 H18A 107.6 . . ?
C15 C19 C21 113.4(4) . . ?
C15 C19 H19 108.9 . . ?
C21 C19 H19 108.9 . . ?
C15 C19 H19A 108.9 . . ?
C21 C19 H19A 108.9 . . ?
H19 C19 H19A 107.7 . . ?
C20 O3 H3A 109.5 . . ?
O3 C20 C25 117.1(5) . . ?
O3 C20 C21 122.8(5) . . ?
C25 C20 C21 120.1(5) . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 C19 119.8(5) . . ?
C20 C21 C19 120.3(5) . . ?
C21 C22 C23 120.7(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 C26 118.4(6) . . ?
C24 C23 C26 121.9(6) . . ?
C25 C24 C23 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 118.7(5) . . ?
C24 C25 C29 120.7(6) . . ?
C20 C25 C29 120.3(5) . . ?
N3 C26 C23 123.1(7) . . ?
N3 C26 H26 118.5 . . ?
C23 C26 H26 118.5 . . ?
C26 N3 C27 117.8(6) . . ?
N3 C27 C28 109.0(6) . . ?
N3 C27 H27 109.9 . . ?
C28 C27 H27 109.9 . . ?
N3 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
H27 C27 H27A 108.3 . . ?
C27 C28 C8 108.4(6) . 2_667 ?
C27 C28 H28 110.0 . . ?
C8 C28 H28 110.0 2_667 . ?
C27 C28 H28A 110.0 . . ?
C8 C28 H28A 110.0 2_667 . ?
H28 C28 H28A 108.4 . . ?
C25 C29 C31 109.9(5) . . ?
C25 C29 H29 109.7 . . ?
C31 C29 H29 109.7 . . ?
C25 C29 H29A 109.7 . . ?
C31 C29 H29A 109.7 . . ?
H29 C29 H29A 108.2 . . ?
C30 O4 H4 109.5 . . ?
O4 C30 C35 122.5(6) . . ?
O4 C30 C31 115.7(5) . . ?
C35 C30 C31 121.7(5) . . ?
C32 C31 C30 116.9(5) . . ?
C32 C31 C29 121.1(5) . . ?
C30 C31 C29 121.9(5) . . ?
C33 C32 C31 122.4(5) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 118.5(5) . . ?
C32 C33 C36 118.1(5) . . ?
C34 C33 C36 123.5(5) . . ?
C35 C34 C33 123.2(5) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C34 C35 C30 117.2(5) . . ?
C34 C35 C38 121.7(6) . . ?
C30 C35 C38 121.0(5) . . ?
N4 C36 C33 125.3(5) . . ?
N4 C36 H36 117.4 . . ?
C33 C36 H36 117.4 . . ?
C36 N4 C37 116.7(5) . . ?
N4 C37 C18 111.2(4) . 2_667 ?
N4 C37 H37 109.4 . . ?
C18 C37 H37 109.4 2_667 . ?
N4 C37 H37A 109.4 . . ?
C18 C37 H37A 109.4 2_667 . ?
H37 C37 H37A 108.0 . . ?
C2 C38 C35 110.8(5) . . ?
C2 C38 H38 109.5 . . ?
C35 C38 H38 109.5 . . ?
C2 C38 H38A 109.5 . . ?
C35 C38 H38A 109.5 . . ?
H38 C38 H38A 108.1 . . ?
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
O1 C1 1.339(7) . ?
O1 H1 0.8400 . ?
C1 C2 1.411(8) . ?
C1 C6 1.425(9) . ?
C2 C3 1.393(9) . ?
C2 C38 1.501(9) . ?
C3 C4 1.368(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(8) . ?
C4 C7 1.447(9) . ?
C5 C6 1.377(9) . ?
C5 H5 0.9500 . ?
C6 C9 1.508(8) . ?
C7 N1 1.298(10) . ?
C7 H7 0.9500 . ?
N1 C8 1.479(9) . ?
C8 C28 1.542(10) 2_667 ?
C8 H8 0.9900 . ?
C8 H8A 0.9900 . ?
C9 C11 1.504(7) . ?
C9 H9 0.9900 . ?
C9 H9A 0.9900 . ?
O2 C10 1.276(6) . ?
C10 C11 1.438(8) . ?
C10 C15 1.442(7) . ?
C11 C12 1.372(8) . ?
C12 C13 1.423(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.410(7) . ?
C13 C16 1.435(7) . ?
C14 C15 1.384(7) . ?
C14 H14 0.9500 . ?
C15 C19 1.499(8) . ?
C16 N2 1.293(7) . ?
C16 H16 0.9500 . ?
N2 C17 1.476(7) . ?
N2 H2 0.96(7) . ?
C17 C18 1.503(7) . ?
C17 H17 0.9900 . ?
C17 H17A 0.9900 . ?
C18 C37 1.514(8) 2_667 ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C21 1.518(8) . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
O3 C20 1.339(6) . ?
O3 H3A 0.8400 . ?
C20 C25 1.402(8) . ?
C20 C21 1.415(8) . ?
C21 C22 1.366(8) . ?
C22 C23 1.389(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(9) . ?
C23 C26 1.466(8) . ?
C24 C25 1.388(8) . ?
C24 H24 0.9500 . ?
C25 C29 1.497(8) . ?
C26 N3 1.257(8) . ?
C26 H26 0.9500 . ?
N3 C27 1.480(9) . ?
C27 C28 1.510(10) . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C28 H28 0.9900 . ?
C28 H28A 0.9900 . ?
C29 C31 1.535(7) . ?
C29 H29 0.9900 . ?
C29 H29A 0.9900 . ?
O4 C30 1.386(6) . ?
O4 H4 0.8400 . ?
C30 C35 1.388(8) . ?
C30 C31 1.425(8) . ?
C31 C32 1.394(7) . ?
C32 C33 1.355(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(7) . ?
C33 C36 1.457(7) . ?
C34 C35 1.373(7) . ?
C34 H34 0.9500 . ?
C35 C38 1.513(8) . ?
C36 N4 1.290(6) . ?
C36 H36 0.9500 . ?
N4 C37 1.461(6) . ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?
C38 H38 0.9900 . ?
C38 H38A 0.9900 . ?
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
O1 C1 C2 C3 -178.7(5) . . . . ?
C6 C1 C2 C3 -0.1(7) . . . . ?
O1 C1 C2 C38 4.9(7) . . . . ?
C6 C1 C2 C38 -176.5(5) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C38 C2 C3 C4 175.7(5) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C2 C3 C4 C7 -178.5(5) . . . . ?
C3 C4 C5 C6 1.0(8) . . . . ?
C7 C4 C5 C6 179.7(5) . . . . ?
C4 C5 C6 C1 -1.7(8) . . . . ?
C4 C5 C6 C9 178.7(5) . . . . ?
O1 C1 C6 C5 179.8(5) . . . . ?
C2 C1 C6 C5 1.3(8) . . . . ?
O1 C1 C6 C9 -0.6(8) . . . . ?
C2 C1 C6 C9 -179.1(5) . . . . ?
C3 C4 C7 N1 177.3(7) . . . . ?
C5 C4 C7 N1 -1.5(10) . . . . ?
C4 C7 N1 C8 -176.3(6) . . . . ?
C7 N1 C8 C28 100.6(9) . . . 2_667 ?
C5 C6 C9 C11 95.3(6) . . . . ?
C1 C6 C9 C11 -84.3(7) . . . . ?
O2 C10 C11 C12 -178.8(5) . . . . ?
C15 C10 C11 C12 -0.4(7) . . . . ?
O2 C10 C11 C9 2.1(7) . . . . ?
C15 C10 C11 C9 -179.4(4) . . . . ?
C6 C9 C11 C12 -93.2(7) . . . . ?
C6 C9 C11 C10 85.8(6) . . . . ?
C10 C11 C12 C13 -1.8(7) . . . . ?
C9 C11 C12 C13 177.3(5) . . . . ?
C11 C12 C13 C14 1.5(8) . . . . ?
C11 C12 C13 C16 176.6(5) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
C16 C13 C14 C15 -173.6(5) . . . . ?
C13 C14 C15 C10 -3.2(7) . . . . ?
C13 C14 C15 C19 178.7(5) . . . . ?
O2 C10 C15 C14 -178.7(5) . . . . ?
C11 C10 C15 C14 2.8(7) . . . . ?
O2 C10 C15 C19 -0.6(7) . . . . ?
C11 C10 C15 C19 -179.1(4) . . . . ?
C14 C13 C16 N2 -2.9(8) . . . . ?
C12 C13 C16 N2 -177.7(5) . . . . ?
C13 C16 N2 C17 -178.7(5) . . . . ?
C16 N2 C17 C18 104.5(6) . . . . ?
N2 C17 C18 C37 -58.5(7) . . . 2_667 ?
C14 C15 C19 C21 92.1(6) . . . . ?
C10 C15 C19 C21 -86.0(6) . . . . ?
O3 C20 C21 C22 -177.6(5) . . . . ?
C25 C20 C21 C22 1.2(8) . . . . ?
O3 C20 C21 C19 1.8(8) . . . . ?
C25 C20 C21 C19 -179.5(5) . . . . ?
C15 C19 C21 C22 -93.7(6) . . . . ?
C15 C19 C21 C20 86.9(6) . . . . ?
C20 C21 C22 C23 -1.9(8) . . . . ?
C19 C21 C22 C23 178.7(5) . . . . ?
C21 C22 C23 C24 1.5(8) . . . . ?
C21 C22 C23 C26 -175.6(5) . . . . ?
C22 C23 C24 C25 -0.4(8) . . . . ?
C26 C23 C24 C25 176.6(5) . . . . ?
C23 C24 C25 C20 -0.3(8) . . . . ?
C23 C24 C25 C29 -174.8(5) . . . . ?
O3 C20 C25 C24 178.8(5) . . . . ?
C21 C20 C25 C24 -0.1(8) . . . . ?
O3 C20 C25 C29 -6.7(7) . . . . ?
C21 C20 C25 C29 174.5(5) . . . . ?
C22 C23 C26 N3 168.0(6) . . . . ?
C24 C23 C26 N3 -9.0(10) . . . . ?
C23 C26 N3 C27 -178.2(6) . . . . ?
C26 N3 C27 C28 109.5(8) . . . . ?
N3 C27 C28 C8 179.0(7) . . . 2_667 ?
C24 C25 C29 C31 88.4(7) . . . . ?
C20 C25 C29 C31 -86.0(6) . . . . ?
O4 C30 C31 C32 -175.1(5) . . . . ?
C35 C30 C31 C32 2.1(8) . . . . ?
O4 C30 C31 C29 10.2(8) . . . . ?
C35 C30 C31 C29 -172.7(5) . . . . ?
C25 C29 C31 C32 -74.0(7) . . . . ?
C25 C29 C31 C30 100.5(6) . . . . ?
C30 C31 C32 C33 -2.8(8) . . . . ?
C29 C31 C32 C33 172.0(5) . . . . ?
C31 C32 C33 C34 -0.1(8) . . . . ?
C31 C32 C33 C36 178.1(5) . . . . ?
C32 C33 C34 C35 4.0(8) . . . . ?
C36 C33 C34 C35 -174.1(5) . . . . ?
C33 C34 C35 C30 -4.5(8) . . . . ?
C33 C34 C35 C38 179.7(5) . . . . ?
O4 C30 C35 C34 178.4(5) . . . . ?
C31 C30 C35 C34 1.4(8) . . . . ?
O4 C30 C35 C38 -5.8(9) . . . . ?
C31 C30 C35 C38 177.2(5) . . . . ?
C32 C33 C36 N4 178.5(5) . . . . ?
C34 C33 C36 N4 -3.4(8) . . . . ?
C33 C36 N4 C37 178.6(5) . . . . ?
C36 N4 C37 C18 -128.5(5) . . . 2_667 ?
C3 C2 C38 C35 -96.5(6) . . . . ?
C1 C2 C38 C35 79.8(6) . . . . ?
C34 C35 C38 C2 74.4(7) . . . . ?
C30 C35 C38 C2 -101.3(6) . . . . ?
