#------------------------------------------------------------------------------
#$Date: 2022-09-09 01:28:47 +0300 (Fri, 09 Sep 2022) $
#$Revision: 277735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245461.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_7245461
loop_
_publ_author_name
'Tominaga, Masahide'
'Hyodo, Tadashi'
'Mizuno, Kosuke'
'Kawahata, Masatoshi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Water adsorption in porous organic crystals of adamantane-bearing
 macrocycles
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01030E
_journal_year                    2022
_chemical_formula_sum            'C48 H40 Br4 N8 O7.58'
_chemical_formula_weight         1169.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.423(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0547(9)
_cell_length_b                   7.0993(5)
_cell_length_c                   23.8784(15)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     2647.2(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.744
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.744
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18549
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.744
_diffrn_reflns_theta_full        2.500
_diffrn_reflns_theta_max         80.762
_diffrn_reflns_theta_min         3.021
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    4.173
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1169
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4328
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1250
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3357
_refine_ls_wR_factor_ref         0.3648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2294
_reflns_number_total             4328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01030e2.cif
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245461
_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   0.680
_shelx_estimated_absorpt_t_max   0.819
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.7806(6) 0.7227(18) 0.6907(5) 0.048(3) Uani 1 1 d . . . . .
C2 C 0.8388(6) 0.781(2) 0.6090(6) 0.051(3) Uani 1 1 d . . . . .
C3 C 0.8667(6) 0.664(2) 0.5720(5) 0.053(4) Uani 1 1 d . . . . .
C4 C 0.8659(6) 0.7168(19) 0.5178(5) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.885438 0.631406 0.492972 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8378(7) 0.889(2) 0.4979(5) 0.051(4) Uani 1 1 d . . . . .
C6 C 0.8070(7) 1.006(2) 0.5354(6) 0.059(4) Uani 1 1 d . . . . .
H6 H 0.783645 1.125730 0.522590 0.071 Uiso 1 1 calc R U . . .
C7 C 0.8102(7) 0.949(2) 0.5908(5) 0.063(4) Uani 1 1 d . . . . .
H7 H 0.791434 1.032339 0.616494 0.075 Uiso 1 1 calc R U . . .
C8 C 0.8373(6) 0.9696(19) 0.4378(5) 0.052(3) Uani 1 1 d . . . . .
C9 C 0.8752(7) 0.820(2) 0.4022(5) 0.062(4) Uani 1 1 d . . . . .
H9A H 0.839065 0.705841 0.396442 0.075 Uiso 1 1 calc R U . . .
H9AB H 0.933716 0.784676 0.423117 0.075 Uiso 1 1 calc R U . . .
C10 C 0.8774(7) 0.910(2) 0.3422(5) 0.064(4) Uani 1 1 d . . . . .
H10 H 0.901345 0.815134 0.319350 0.077 Uiso 1 1 calc R U . . .
C11 C 0.8950(7) 1.150(2) 0.4436(5) 0.071(4) Uani 1 1 d . . . . .
H11A H 0.871488 1.247854 0.465151 0.085 Uiso 1 1 calc R U . . .
H11B H 0.953450 1.118519 0.465773 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6589(6) 0.710(2) 0.7387(5) 0.062(4) Uani 1 1 d . . . . .
C13 C 0.5119(7) 0.761(3) 0.7399(6) 0.066(4) Uani 1 1 d . . . . .
C14 C 0.4611(10) 0.635(3) 0.7036(7) 0.084(5) Uani 1 1 d . . . . .
C15 C 0.3774(7) 0.664(2) 0.6781(6) 0.061(4) Uani 1 1 d . . . . .
H15 H 0.342904 0.569350 0.655739 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3448(6) 0.844(2) 0.6873(5) 0.057(4) Uani 1 1 d . . . . .
C17 C 0.3965(6) 0.9684(19) 0.7209(5) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.373920 1.088682 0.726627 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4811(7) 0.930(2) 0.7476(5) 0.061(4) Uani 1 1 d . . . . .
H18 H 0.515992 1.022353 0.770754 0.073 Uiso 1 1 calc R U . . .
C19 C 0.2501(6) 0.8990(19) 0.6560(5) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.1929(7) 0.721(3) 0.6487(6) 0.076(5) Uani 1 1 d . . . . .
H20A H 0.191253 0.670161 0.686939 0.091 Uiso 1 1 calc R U . . .
H20B H 0.216953 0.623671 0.627388 0.091 Uiso 1 1 calc R U . . .
C21 C 0.1006(7) 0.774(2) 0.6149(6) 0.069(4) Uani 1 1 d . . . . .
H21 H 0.064060 0.657998 0.609694 0.083 Uiso 1 1 calc R U . . .
C22 C 0.0647(7) 0.916(2) 0.6496(6) 0.071(5) Uani 1 1 d . . . . .
H22A H 0.062611 0.861763 0.687450 0.085 Uiso 1 1 calc R U . . .
H22B H 0.005754 0.950542 0.629142 0.085 Uiso 1 1 calc R U . . .
C23 C 0.2121(7) 1.043(2) 0.6897(5) 0.064(4) Uani 1 1 d . . . . .
H23A H 0.211456 0.991518 0.728131 0.076 Uiso 1 1 calc R U . . .
H23B H 0.247644 1.158276 0.695126 0.076 Uiso 1 1 calc R U . . .
C24 C 0.2502(6) 0.9797(18) 0.5963(5) 0.051(3) Uani 1 1 d . . . . .
H24A H 0.286879 1.093458 0.601155 0.062 Uiso 1 1 calc R U . . .
H24B H 0.275594 0.885689 0.574556 0.062 Uiso 1 1 calc R U . . .
Br1 Br 0.90611(8) 0.4189(2) 0.59701(6) 0.0652(6) Uani 1 1 d . . . . .
Br2 Br 0.50706(11) 0.3931(3) 0.69360(10) 0.1051(8) Uani 1 1 d . . . . .
N1 N 0.7963(6) 0.6547(18) 0.7424(5) 0.064(3) Uani 1 1 d . . . . .
N2 N 0.7027(5) 0.7572(19) 0.6583(4) 0.065(4) Uani 1 1 d . . . . .
N3 N 0.6383(5) 0.755(2) 0.6845(5) 0.076(4) Uani 1 1 d . . . . .
N4 N 0.7334(5) 0.653(2) 0.7688(4) 0.074(4) Uani 1 1 d . . . . .
O1 O 0.8472(4) 0.7218(14) 0.6670(3) 0.058(3) Uani 1 1 d . . . . .
O2 O 0.5952(4) 0.7135(16) 0.7698(3) 0.074(3) Uani 1 1 d . . . . .
O3 O 0.4575(18) 0.761(4) 0.5516(11) 0.179(15) Uani 0.67(4) 1 d . U P A 1
O4 O 0.5054(16) 1.062(4) 0.6053(12) 0.160(16) Uani 0.61(4) 1 d . . P B 2
O5 O 0.6275(17) 1.286(5) 0.5675(14) 0.146(15) Uani 0.52(3) 1 d . U P C 3
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'
Br Br -0.6763 1.2805 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 O1 114.2(9) . . ?
N1 C1 N2 124.9(10) . . ?
O1 C1 N2 119.7(10) . . ?
C7 C2 C3 118.9(13) . . ?
C7 C2 O1 122.4(12) . . ?
C3 C2 O1 118.5(12) . . ?
C4 C3 C2 121.4(13) . . ?
C4 C3 Br1 119.1(11) . . ?
C2 C3 Br1 119.5(10) . . ?
C3 C4 C5 121.3(12) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 116.9(12) . . ?
C4 C5 C8 126.3(12) . . ?
C6 C5 C8 116.8(13) . . ?
C7 C6 C5 120.3(14) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C2 C7 C6 121.2(14) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C24 C8 C5 113.4(9) 3_676 . ?
C24 C8 C9 107.5(9) 3_676 . ?
C5 C8 C9 109.6(12) . . ?
C24 C8 C11 108.3(11) 3_676 . ?
C5 C8 C11 110.2(9) . . ?
C9 C8 C11 107.7(10) . . ?
C8 C9 C10 108.3(12) . . ?
C8 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
C8 C9 H9AB 110.0 . . ?
C10 C9 H9AB 110.0 . . ?
H9A C9 H9AB 108.4 . . ?
C23 C10 C22 111.5(12) 3_676 3_676 ?
C23 C10 C9 109.3(10) 3_676 . ?
C22 C10 C9 110.6(10) 3_676 . ?
C23 C10 H10 108.4 3_676 . ?
C22 C10 H10 108.4 3_676 . ?
C9 C10 H10 108.4 . . ?
C21 C11 C8 111.3(10) 3_676 . ?
C21 C11 H11A 109.4 3_676 . ?
C8 C11 H11A 109.4 . . ?
C21 C11 H11B 109.4 3_676 . ?
C8 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 N4 127.7(10) . . ?
N3 C12 O2 118.5(9) . . ?
N4 C12 O2 113.7(10) . . ?
C18 C13 C14 119.3(13) . . ?
C18 C13 O2 119.2(14) . . ?
C14 C13 O2 121.5(17) . . ?
C15 C14 C13 124.7(15) . . ?
C15 C14 Br2 116.7(14) . . ?
C13 C14 Br2 118.3(13) . . ?
C14 C15 C16 115.3(13) . . ?
C14 C15 H15 122.3 . . ?
C16 C15 H15 122.3 . . ?
C17 C16 C15 119.1(11) . . ?
C17 C16 C19 120.9(13) . . ?
C15 C16 C19 119.9(11) . . ?
C16 C17 C18 123.4(14) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C13 C18 C17 117.9(13) . . ?
C13 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C23 C19 C24 109.2(11) . . ?
C23 C19 C20 108.0(11) . . ?
C24 C19 C20 109.2(9) . . ?
C23 C19 C16 112.2(10) . . ?
C24 C19 C16 108.8(9) . . ?
C20 C19 C16 109.4(11) . . ?
C19 C20 C21 109.5(13) . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C11 111.9(14) . 3_676 ?
C22 C21 C20 108.4(11) . . ?
C11 C21 C20 108.6(10) 3_676 . ?
C22 C21 H21 109.3 . . ?
C11 C21 H21 109.3 3_676 . ?
C20 C21 H21 109.3 . . ?
C21 C22 C10 108.2(10) . 3_676 ?
C21 C22 H22A 110.1 . . ?
C10 C22 H22A 110.1 3_676 . ?
C21 C22 H22B 110.1 . . ?
C10 C22 H22B 110.1 3_676 . ?
H22A C22 H22B 108.4 . . ?
C10 C23 C19 109.7(10) 3_676 . ?
C10 C23 H23A 109.7 3_676 . ?
C19 C23 H23A 109.7 . . ?
C10 C23 H23B 109.7 3_676 . ?
C19 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C8 C24 C19 113.0(10) 3_676 . ?
C8 C24 H24A 109.0 3_676 . ?
C19 C24 H24A 109.0 . . ?
C8 C24 H24B 109.0 3_676 . ?
C19 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C1 N1 N4 117.5(10) . . ?
N3 N2 C1 116.9(10) . . ?
C12 N3 N2 115.3(9) . . ?
N1 N4 C12 116.2(11) . . ?
C1 O1 C2 120.8(8) . . ?
C12 O2 C13 117.6(9) . . ?
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
C1 N1 1.294(14) . ?
C1 O1 1.321(12) . ?
C1 N2 1.332(12) . ?
C2 C7 1.314(18) . ?
C2 C3 1.362(17) . ?
C2 O1 1.424(15) . ?
C3 C4 1.347(16) . ?
C3 Br1 1.898(14) . ?
C4 C5 1.351(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(17) . ?
C5 C8 1.542(17) . ?
C6 C7 1.374(17) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C24 1.495(15) 3_676 ?
C8 C9 1.566(18) . ?
C8 C11 1.567(18) . ?
C9 C10 1.575(18) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C23 1.500(15) 3_676 ?
C10 C22 1.532(19) 3_676 ?
C10 H10 1.0000 . ?
C11 C21 1.517(18) 3_676 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.297(14) . ?
C12 N4 1.310(13) . ?
C12 O2 1.396(13) . ?
C13 C18 1.33(2) . ?
C13 C14 1.37(2) . ?
C13 O2 1.403(14) . ?
C14 C15 1.356(19) . ?
C14 Br2 1.907(16) . ?
C15 C16 1.420(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.342(17) . ?
C16 C19 1.580(15) . ?
C17 C18 1.388(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C23 1.512(17) . ?
C19 C24 1.536(17) . ?
C19 C20 1.54(2) . ?
C20 C21 1.558(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.50(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N1 N4 1.308(12) . ?
N2 N3 1.328(12) . ?
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
C7 C2 C3 C4 0.3(16) . . . . ?
O1 C2 C3 C4 -175.4(9) . . . . ?
C7 C2 C3 Br1 -178.8(8) . . . . ?
O1 C2 C3 Br1 5.5(13) . . . . ?
C2 C3 C4 C5 0.4(16) . . . . ?
Br1 C3 C4 C5 179.5(8) . . . . ?
C3 C4 C5 C6 -2.2(15) . . . . ?
C3 C4 C5 C8 177.2(10) . . . . ?
C4 C5 C6 C7 3.5(16) . . . . ?
C8 C5 C6 C7 -176.0(10) . . . . ?
C3 C2 C7 C6 1.0(17) . . . . ?
O1 C2 C7 C6 176.5(10) . . . . ?
C5 C6 C7 C2 -2.9(17) . . . . ?
C4 C5 C8 C24 119.9(13) . . . 3_676 ?
C6 C5 C8 C24 -60.7(14) . . . 3_676 ?
C4 C5 C8 C9 -0.2(14) . . . . ?
C6 C5 C8 C9 179.2(9) . . . . ?
C4 C5 C8 C11 -118.6(13) . . . . ?
C6 C5 C8 C11 60.8(13) . . . . ?
C24 C8 C9 C10 58.8(12) 3_676 . . . ?
C5 C8 C9 C10 -177.6(8) . . . . ?
C11 C8 C9 C10 -57.7(11) . . . . ?
C8 C9 C10 C23 -61.7(13) . . . 3_676 ?
C8 C9 C10 C22 61.5(12) . . . 3_676 ?
C24 C8 C11 C21 -58.4(15) 3_676 . . 3_676 ?
C5 C8 C11 C21 177.1(11) . . . 3_676 ?
C9 C8 C11 C21 57.6(14) . . . 3_676 ?
C18 C13 C14 C15 -6(2) . . . . ?
O2 C13 C14 C15 172.8(13) . . . . ?
C18 C13 C14 Br2 -179.8(10) . . . . ?
O2 C13 C14 Br2 -0.9(18) . . . . ?
C13 C14 C15 C16 5(2) . . . . ?
Br2 C14 C15 C16 178.9(9) . . . . ?
C14 C15 C16 C17 -2.0(19) . . . . ?
C14 C15 C16 C19 175.4(12) . . . . ?
C15 C16 C17 C18 -0.1(18) . . . . ?
C19 C16 C17 C18 -177.4(11) . . . . ?
C14 C13 C18 C17 3.6(19) . . . . ?
O2 C13 C18 C17 -175.3(10) . . . . ?
C16 C17 C18 C13 -0.7(19) . . . . ?
C17 C16 C19 C23 -30.3(16) . . . . ?
C15 C16 C19 C23 152.3(12) . . . . ?
C17 C16 C19 C24 90.6(13) . . . . ?
C15 C16 C19 C24 -86.7(13) . . . . ?
C17 C16 C19 C20 -150.2(11) . . . . ?
C15 C16 C19 C20 32.5(15) . . . . ?
C23 C19 C20 C21 60.6(13) . . . . ?
C24 C19 C20 C21 -58.1(14) . . . . ?
C16 C19 C20 C21 -177.0(10) . . . . ?
C19 C20 C21 C22 -61.9(14) . . . . ?
C19 C20 C21 C11 59.9(16) . . . 3_676 ?
C11 C21 C22 C10 -59.7(12) 3_676 . . 3_676 ?
C20 C21 C22 C10 60.1(14) . . . 3_676 ?
C24 C19 C23 C10 59.0(14) . . . 3_676 ?
C20 C19 C23 C10 -59.5(14) . . . 3_676 ?
C16 C19 C23 C10 179.8(11) . . . 3_676 ?
C23 C19 C24 C8 -59.2(13) . . . 3_676 ?
C20 C19 C24 C8 58.7(14) . . . 3_676 ?
C16 C19 C24 C8 178.1(11) . . . 3_676 ?
O1 C1 N1 N4 179.5(12) . . . . ?
N2 C1 N1 N4 -13(2) . . . . ?
N1 C1 N2 N3 13(2) . . . . ?
O1 C1 N2 N3 179.6(13) . . . . ?
N4 C12 N3 N2 -6(3) . . . . ?
O2 C12 N3 N2 177.1(13) . . . . ?
C1 N2 N3 C12 -3(2) . . . . ?
C1 N1 N4 C12 4(2) . . . . ?
N3 C12 N4 N1 6(2) . . . . ?
O2 C12 N4 N1 -177.1(13) . . . . ?
N1 C1 O1 C2 176.0(12) . . . . ?
N2 C1 O1 C2 8.2(19) . . . . ?
C7 C2 O1 C1 57.2(16) . . . . ?
C3 C2 O1 C1 -127.2(12) . . . . ?
N3 C12 O2 C13 1(2) . . . . ?
N4 C12 O2 C13 -175.6(14) . . . . ?
C18 C13 O2 C12 -105.3(15) . . . . ?
C14 C13 O2 C12 75.7(17) . . . . ?
