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#$Date: 2023-02-13 11:58:08 +0200 (Mon, 13 Feb 2023) $
#$Revision: 280875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106771.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_8106771
loop_
_publ_author_name
'Zhang, Hui'
'Cao, Xin'
'Zhang, Bingguang'
'Liu, Yuhai'
_publ_section_title
;
 The crystal structure of
 (4E,11E,31E,38E)-1,4,12,15,18,26,31,39-Octaaza-7,21,24-trihydroxy-penta-cyclo[13·13·13·16,10·120,24·133,37]tetratetraconta-4,6(44),7,9,11,18,20(43),21,23,25,31,33(42),34,36,38-pentadecaene,
 C36H42N8O3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              13
_journal_page_last               15
_journal_paper_doi               10.1515/ncrs-2014-9044
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C36 H42 N8 O3'
_chemical_formula_sum            'C36 H42 N8 O3'
_chemical_formula_weight         634.77
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   30.732(2)
_cell_length_b                   30.732(2)
_cell_length_c                   18.6315(15)
_cell_measurement_reflns_used    3209
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.394
_cell_measurement_theta_min      2.294
_cell_volume                     15239.1(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25929
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.881
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9173
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6084
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.00030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.815
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0447
_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)+(0.0656P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2650
_reflns_number_total             5980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2014-9044_suppl.cif
_cod_data_source_block           sad
_cod_original_cell_volume        15239(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               8106771
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H2 of O2, H3 of O3, H3' of O3', All C(H,H) groups
 At 1.5 times of:
  H1 of O1
2. Others
 Fixed Sof: O2(0.33333) H2(0.3333) O2'(0.66667) H2'(0.66667) O3(0.66667)
 H3(0.66667) O3'(0.33333) H3'(0.33333)
3.a Riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C35(H35A,H35B), C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C6(H6), C9(H9), C10(H10), C15(H15), C18(H18), C21(H21),
 C22(H22), C27(H27), C30(H30), C33(H33), C34(H34)
3.c Tetrahedral OH refined with riding coordinates:
 O1(H1), O2(H2), O2'(H2'), O3(H3), O3'(H3')
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
N1 N 0.26186(9) -0.03164(9) 0.97750(11) 0.0836(6) Uani 1 1 d . . . . .
N2 N 0.21299(9) 0.02853(9) 1.02623(13) 0.0955(7) Uani 1 1 d . . . . .
N3 N 0.14003(9) 0.16327(9) 0.78488(12) 0.0847(6) Uani 1 1 d . . . . .
N4 N 0.14914(7) 0.16594(8) 0.62298(10) 0.0733(6) Uani 1 1 d . . . . .
N5 N 0.10959(8) 0.05302(8) 0.62279(14) 0.0869(7) Uani 1 1 d . . . . .
N6 N 0.18394(9) -0.08283(9) 0.85898(12) 0.0920(7) Uani 1 1 d . . . . .
N7 N 0.33275(8) 0.05433(8) 0.87732(11) 0.0861(6) Uani 1 1 d . . . . .
N8 N 0.25542(7) 0.18421(8) 0.63343(11) 0.0748(6) Uani 1 1 d . . . . .
O1 O 0.07110(7) 0.08300(7) 0.84664(10) 0.1100(7) Uani 1 1 d . . . . .
H1 H 0.0834 0.1076 0.8201 0.165 Uiso 1 1 calc R . . . .
O2 O 0.16453(18) 0.01968(18) 0.5799(2) 0.0773(14) Uani 0.3333 1 d . . P A 1
H2 H 0.1931 0.0392 0.5660 0.093 Uiso 0.3333 1 calc R . P A 1
O2' O 0.21196(10) -0.07041(12) 0.72738(17) 0.0965(9) Uani 0.6667 1 d . . P B 2
H2' H 0.2050 -0.0834 0.7672 0.12(2) Uiso 0.6667 1 calc R . P B 2
O3 O 0.31183(9) 0.23069(9) 0.74044(13) 0.0801(7) Uani 0.6667 1 d . . P C 1
H3 H 0.2941 0.2253 0.7050 0.096 Uiso 0.6667 1 calc R . P C 1
O3' O 0.35391(17) 0.1491(2) 0.9058(3) 0.0854(15) Uani 0.3333 1 d . . P D 2
H3' H 0.3679 0.1782 0.9201 0.102 Uiso 0.3333 1 calc R . P D 2
C1 C 0.24973(11) -0.02381(11) 1.05036(14) 0.0988(9) Uani 1 1 d . . . . .
H1A H 0.2714 -0.0278 1.0834 0.119 Uiso 1 1 d R . . . .
H1B H 0.2157 -0.0488 1.0611 0.119 Uiso 1 1 d R . . . .
C2 C 0.25545(11) 0.02750(12) 1.05992(14) 0.1002(9) Uani 1 1 d . . . . .
H2A H 0.2572 0.0359 1.1099 0.120 Uiso 1 1 d R . . . .
H2B H 0.2860 0.0520 1.0372 0.120 Uiso 1 1 d R . . . .
C3 C 0.22208(10) 0.05933(10) 0.97603(15) 0.0818(8) Uani 1 1 d . . . . .
H3A H 0.2552 0.0796 0.9614 0.098 Uiso 1 1 calc R . . . .
C4 C 0.18262(10) 0.06449(10) 0.93973(14) 0.0754(7) Uani 1 1 d . . . . .
C5 C 0.13165(11) 0.03130(10) 0.95453(14) 0.0856(8) Uani 1 1 d . . . . .
H5 H 0.1227 0.0051 0.9867 0.103 Uiso 1 1 calc R . . . .
C6 C 0.09465(11) 0.03724(10) 0.92175(15) 0.0879(8) Uani 1 1 d . . . . .
H6 H 0.0610 0.0146 0.9311 0.105 Uiso 1 1 calc R . . . .
C7 C 0.10769(10) 0.07699(11) 0.87495(15) 0.0819(8) Uani 1 1 d . . . . .
C8 C 0.15847(10) 0.11074(10) 0.85860(13) 0.0726(7) Uani 1 1 d . . . . .
C9 C 0.19458(10) 0.10308(10) 0.89088(13) 0.0763(7) Uani 1 1 d . . . . .
H9 H 0.2282 0.1246 0.8795 0.092 Uiso 1 1 calc R . . . .
C10 C 0.17228(10) 0.15300(10) 0.81120(14) 0.0798(8) Uani 1 1 d . . . . .
H10 H 0.2060 0.1735 0.7994 0.096 Uiso 1 1 calc R . . . .
C11 C 0.15648(10) 0.20704(11) 0.73939(16) 0.0912(8) Uani 1 1 d . . . . .
H11A H 0.1921 0.2234 0.7318 0.109 Uiso 1 1 d R . . . .
H11B H 0.1490 0.2304 0.7627 0.109 Uiso 1 1 d R . . . .
C12 C 0.13031(10) 0.19210(10) 0.66774(15) 0.0904(8) Uani 1 1 d . . . . .
H12A H 0.0949 0.1707 0.6758 0.109 Uiso 1 1 d R . . . .
H12B H 0.1351 0.2214 0.6426 0.109 Uiso 1 1 d R . . . .
C13 C 0.11006(10) 0.12773(10) 0.57704(14) 0.0888(8) Uani 1 1 d . . . . .
H13A H 0.1255 0.1226 0.5357 0.107 Uiso 1 1 d R . . . .
H13B H 0.0881 0.1395 0.5609 0.107 Uiso 1 1 d R . . . .
C14 C 0.07991(9) 0.07786(10) 0.61514(15) 0.0941(9) Uani 1 1 d . . . . .
H14A H 0.0708 0.0842 0.6617 0.113 Uiso 1 1 d R . . . .
H14B H 0.0496 0.0563 0.5893 0.113 Uiso 1 1 d R . . . .
C15 C 0.11357(9) 0.03794(10) 0.68427(16) 0.0789(7) Uani 1 1 d . . . . .
H15 H 0.0982 0.0438 0.7231 0.095 Uiso 1 1 calc R . . . .
C16 C 0.14151(9) 0.01158(9) 0.69637(14) 0.0685(6) Uani 1 1 d . . . . .
C17 C 0.16637(9) 0.00302(10) 0.63935(15) 0.0734(7) Uani 1 1 d . . . . .
C18 C 0.19097(9) -0.02373(10) 0.65131(14) 0.0792(7) Uani 1 1 d . . . . .
H18 H 0.2079 -0.0287 0.6137 0.095 Uiso 1 1 calc R . . . .
C19 C 0.19062(10) -0.04316(10) 0.71862(15) 0.0763(7) Uani 1 1 d . . . . .
C20 C 0.16601(9) -0.03483(9) 0.77629(13) 0.0707(7) Uani 1 1 d . . . . .
C21 C 0.14214(9) -0.00721(9) 0.76377(14) 0.0728(7) Uani 1 1 d . . . . .
H21 H 0.1262 -0.0012 0.8017 0.087 Uiso 1 1 calc R . . . .
C22 C 0.16475(10) -0.05504(10) 0.84757(14) 0.0825(8) Uani 1 1 d . . . . .
H22 H 0.1497 -0.0476 0.8853 0.099 Uiso 1 1 calc R . . . .
C23 C 0.18221(12) -0.10197(11) 0.93143(15) 0.1023(9) Uani 1 1 d . . . . .
H23A H 0.1630 -0.1380 0.9308 0.123 Uiso 1 1 d R . . . .
H23B H 0.1659 -0.0900 0.9632 0.123 Uiso 1 1 d R . . . .
C24 C 0.23478(12) -0.08445(12) 0.95855(15) 0.1006(9) Uani 1 1 d . . . . .
H24A H 0.2330 -0.1038 1.0000 0.121 Uiso 1 1 d R . . . .
H24B H 0.2530 -0.0906 0.9219 0.121 Uiso 1 1 d R . . . .
C25 C 0.31581(11) -0.00954(11) 0.96812(13) 0.0966(9) Uani 1 1 d . . . . .
H25A H 0.3260 -0.0331 0.9825 0.116 Uiso 1 1 d R . . . .
H25B H 0.3324 0.0195 0.9986 0.116 Uiso 1 1 d R . . . .
C26 C 0.33208(11) 0.00753(11) 0.89142(14) 0.0969(9) Uani 1 1 d . . . . .
H26A H 0.3648 0.0118 0.8828 0.116 Uiso 1 1 d R . . . .
H26B H 0.3086 -0.0181 0.8596 0.116 Uiso 1 1 d R . . . .
C27 C 0.30571(9) 0.05568(10) 0.82707(14) 0.0764(7) Uani 1 1 d . . . . .
H27 H 0.2852 0.0262 0.8020 0.092 Uiso 1 1 calc R . . . .
C28 C 0.30531(8) 0.10129(9) 0.80682(12) 0.0648(6) Uani 1 1 d . . . . .
C29 C 0.33257(9) 0.14616(10) 0.84576(14) 0.0713(7) Uani 1 1 d . . . . .
C30 C 0.33410(9) 0.18946(10) 0.82281(14) 0.0779(7) Uani 1 1 d . . . . .
H30 H 0.3524 0.2189 0.8490 0.093 Uiso 1 1 calc R . . . .
C31 C 0.30877(9) 0.19016(10) 0.76110(13) 0.0716(7) Uani 1 1 d . . . . .
C32 C 0.28067(8) 0.14505(9) 0.72216(12) 0.0636(6) Uani 1 1 d . . . . .
C33 C 0.27961(8) 0.10182(9) 0.74606(12) 0.0675(7) Uani 1 1 d . . . . .
H33 H 0.2610 0.0722 0.7204 0.081 Uiso 1 1 calc R . . . .
C34 C 0.25414(8) 0.14488(10) 0.65711(12) 0.0698(7) Uani 1 1 d . . . . .
H34 H 0.2356 0.1149 0.6321 0.084 Uiso 1 1 calc R . . . .
C35 C 0.22873(9) 0.18205(10) 0.56728(12) 0.0792(7) Uani 1 1 d . . . . .
H35A H 0.2100 0.1479 0.5508 0.095 Uiso 1 1 d R . . . .
H35B H 0.2524 0.2018 0.5307 0.095 Uiso 1 1 d R . . . .
C36 C 0.19308(9) 0.20138(10) 0.58130(13) 0.0808(7) Uani 1 1 d . . . . .
H36A H 0.2108 0.2324 0.6073 0.097 Uiso 1 1 d R . . . .
H36B H 0.1820 0.2081 0.5367 0.097 Uiso 1 1 d R . . . .
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
C24 N1 C1 111.1(2) . .
C24 N1 C25 112.1(2) . .
C25 N1 C1 111.1(2) . .
C3 N2 C2 118.0(3) . .
C10 N3 C11 120.0(2) . .
C12 N4 C13 112.5(2) . .
C12 N4 C36 111.4(2) . .
C36 N4 C13 111.62(19) . .
C15 N5 C14 118.7(2) . .
C22 N6 C23 119.1(3) . .
C27 N7 C26 118.8(3) . .
C34 N8 C35 120.0(2) . .
C7 O1 H1 109.5 . .
C17 O2 H2 109.5 . .
C19 O2' H2' 109.5 . .
C31 O3 H3 109.5 . .
C29 O3' H3' 109.5 . .
N1 C1 H1A 109.0 . .
N1 C1 H1B 109.1 . .
N1 C1 C2 112.1(2) . .
H1A C1 H1B 108.2 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 108.9 . .
N2 C2 C1 109.5(2) . .
N2 C2 H2A 110.0 . .
N2 C2 H2B 109.0 . .
C1 C2 H2A 110.9 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 108.4 . .
N2 C3 H3A 118.7 . .
N2 C3 C4 122.7(3) . .
C4 C3 H3A 118.7 . .
C5 C4 C3 120.9(3) . .
C9 C4 C3 121.0(3) . .
C9 C4 C5 118.1(3) . .
C4 C5 H5 119.7 . .
C6 C5 C4 120.7(3) . .
C6 C5 H5 119.7 . .
C5 C6 H6 120.0 . .
C5 C6 C7 120.0(3) . .
C7 C6 H6 120.0 . .
O1 C7 C6 118.5(3) . .
O1 C7 C8 120.8(3) . .
C6 C7 C8 120.7(3) . .
C7 C8 C10 120.8(3) . .
C9 C8 C7 117.9(3) . .
C9 C8 C10 121.2(2) . .
C4 C9 H9 118.7 . .
C8 C9 C4 122.5(2) . .
C8 C9 H9 118.7 . .
N3 C10 C8 122.7(3) . .
N3 C10 H10 118.7 . .
C8 C10 H10 118.7 . .
N3 C11 H11A 110.3 . .
N3 C11 H11B 109.1 . .
N3 C11 C12 110.5(2) . .
H11A C11 H11B 108.2 . .
C12 C11 H11A 109.0 . .
C12 C11 H11B 109.7 . .
N4 C12 C11 112.0(2) . .
N4 C12 H12A 109.6 . .
N4 C12 H12B 108.7 . .
C11 C12 H12A 108.6 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.0 . .
N4 C13 H13A 109.1 . .
N4 C13 H13B 109.2 . .
N4 C13 C14 112.3(2) . .
H13A C13 H13B 108.2 . .
C14 C13 H13A 108.2 . .
C14 C13 H13B 109.8 . .
N5 C14 C13 110.4(2) . .
N5 C14 H14A 109.7 . .
N5 C14 H14B 109.4 . .
C13 C14 H14A 108.2 . .
C13 C14 H14B 110.9 . .
H14A C14 H14B 108.3 . .
N5 C15 H15 118.9 . .
N5 C15 C16 122.3(3) . .
C16 C15 H15 118.9 . .
C17 C16 C15 120.7(3) . .
C21 C16 C15 120.3(2) . .
C21 C16 C17 118.9(3) . .
O2 C17 C16 117.3(3) . .
O2 C17 C18 122.9(3) . .
C18 C17 C16 119.9(3) . .
C17 C18 H18 119.6 . .
C17 C18 C19 120.8(2) . .
C19 C18 H18 119.6 . .
O2' C19 C18 119.4(3) . .
O2' C19 C20 120.5(3) . .
C18 C19 C20 120.0(3) . .
C19 C20 C22 121.3(3) . .
C21 C20 C19 118.5(2) . .
C21 C20 C22 120.2(2) . .
C16 C21 C20 121.8(2) . .
C16 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
N6 C22 C20 120.9(3) . .
N6 C22 H22 119.5 . .
C20 C22 H22 119.5 . .
N6 C23 H23A 109.3 . .
N6 C23 H23B 109.6 . .
N6 C23 C24 110.4(2) . .
H23A C23 H23B 108.2 . .
C24 C23 H23A 110.2 . .
C24 C23 H23B 109.1 . .
N1 C24 C23 113.2(2) . .
N1 C24 H24A 108.7 . .
N1 C24 H24B 109.1 . .
C23 C24 H24A 109.2 . .
C23 C24 H24B 108.6 . .
H24A C24 H24B 107.9 . .
N1 C25 H25A 109.9 . .
N1 C25 H25B 108.4 . .
N1 C25 C26 112.1(2) . .
H25A C25 H25B 108.2 . .
C26 C25 H25A 110.4 . .
C26 C25 H25B 107.8 . .
N7 C26 C25 110.6(2) . .
N7 C26 H26A 109.7 . .
N7 C26 H26B 109.5 . .
C25 C26 H26A 110.3 . .
C25 C26 H26B 108.4 . .
H26A C26 H26B 108.4 . .
N7 C27 H27 118.5 . .
N7 C27 C28 123.0(3) . .
C28 C27 H27 118.5 . .
C29 C28 C27 121.5(2) . .
C33 C28 C27 120.1(2) . .
C33 C28 C29 118.3(2) . .
O3' C29 C28 123.7(3) . .
O3' C29 C30 115.8(3) . .
C30 C29 C28 120.3(2) . .
C29 C30 H30 119.3 . .
C29 C30 C31 121.4(3) . .
C31 C30 H30 119.3 . .
O3 C31 C30 120.0(3) . .
O3 C31 C32 121.3(3) . .
C30 C31 C32 118.7(3) . .
C31 C32 C34 119.7(2) . .
C33 C32 C31 119.0(2) . .
C33 C32 C34 121.2(2) . .
C28 C33 C32 122.2(2) . .
C28 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
N8 C34 C32 122.3(2) . .
N8 C34 H34 118.8 . .
C32 C34 H34 118.8 . .
N8 C35 H35A 109.6 . .
N8 C35 H35B 109.7 . .
N8 C35 C36 109.7(2) . .
H35A C35 H35B 108.4 . .
C36 C35 H35A 109.1 . .
C36 C35 H35B 110.2 . .
N4 C36 C35 112.4(2) . .
N4 C36 H36A 109.0 . .
N4 C36 H36B 109.0 . .
C35 C36 H36A 108.4 . .
C35 C36 H36B 110.0 . .
H36A C36 H36B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.459(3) .
N1 C24 1.450(3) .
N1 C25 1.454(3) .
N2 C2 1.463(3) .
N2 C3 1.259(3) .
N3 C10 1.279(3) .
N3 C11 1.450(3) .
N4 C12 1.464(3) .
N4 C13 1.464(3) .
N4 C36 1.463(3) .
N5 C14 1.460(3) .
N5 C15 1.264(3) .
N6 C22 1.275(3) .
N6 C23 1.463(3) .
N7 C26 1.452(3) .
N7 C27 1.266(3) .
N8 C34 1.268(3) .
N8 C35 1.464(3) .
O1 H1 0.8200 .
O1 C7 1.336(3) .
O2 H2 0.8200 .
O2 C17 1.233(4) .
O2' H2' 0.8200 .
O2' C19 1.307(3) .
O3 H3 0.8200 .
O3 C31 1.262(3) .
O3' H3' 0.8200 .
O3' C29 1.277(5) .
C1 H1A 0.9598 .
C1 H1B 0.9603 .
C1 C2 1.507(4) .
C2 H2A 0.9601 .
C2 H2B 0.9600 .
C3 H3A 0.9300 .
C3 C4 1.465(3) .
C4 C5 1.405(3) .
C4 C9 1.391(3) .
C5 H5 0.9300 .
C5 C6 1.381(4) .
C6 H6 0.9300 .
C6 C7 1.387(4) .
C7 C8 1.409(3) .
C8 C9 1.382(3) .
C8 C10 1.447(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9603 .
C11 C12 1.507(3) .
C12 H12A 0.9603 .
C12 H12B 0.9600 .
C13 H13A 0.9598 .
C13 H13B 0.9606 .
C13 C14 1.514(3) .
C14 H14A 0.9602 .
C14 H14B 0.9597 .
C15 H15 0.9300 .
C15 C16 1.463(3) .
C16 C17 1.408(3) .
C16 C21 1.387(3) .
C17 C18 1.385(3) .
C18 H18 0.9300 .
C18 C19 1.387(3) .
C19 C20 1.409(3) .
C20 C21 1.391(3) .
C20 C22 1.458(3) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 H23A 0.9599 .
C23 H23B 0.9607 .
C23 C24 1.512(4) .
C24 H24A 0.9602 .
C24 H24B 0.9602 .
C25 H25A 0.9598 .
C25 H25B 0.9607 .
C25 C26 1.518(3) .
C26 H26A 0.9601 .
C26 H26B 0.9599 .
C27 H27 0.9300 .
C27 C28 1.458(3) .
C28 C29 1.405(3) .
C28 C33 1.385(3) .
C29 C30 1.376(3) .
C30 H30 0.9300 .
C30 C31 1.395(3) .
C31 C32 1.413(3) .
C32 C33 1.386(3) .
C32 C34 1.459(3) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 H35A 0.9599 .
C35 H35B 0.9600 .
C35 C36 1.507(3) .
C36 H36A 0.9603 .
C36 H36B 0.9601 .
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
N1 C1 C2 N2 75.6(3) . . . .
N1 C25 C26 N7 76.7(3) . . . .
N2 C3 C4 C5 -6.7(4) . . . .
N2 C3 C4 C9 171.8(2) . . . .
N3 C11 C12 N4 -72.8(3) . . . .
N4 C13 C14 N5 -73.5(3) . . . .
N5 C15 C16 C17 1.6(4) . . . .
N5 C15 C16 C21 -175.7(2) . . . .
N6 C23 C24 N1 73.3(3) . . . .
N7 C27 C28 C29 -4.7(3) . . . .
N7 C27 C28 C33 172.2(2) . . . .
N8 C35 C36 N4 -73.0(3) . . . .
O1 C7 C8 C9 178.6(2) . . . .
O1 C7 C8 C10 0.5(3) . . . .
O2 C17 C18 C19 -177.9(3) . . . .
O2' C19 C20 C21 -177.5(2) . . . .
O2' C19 C20 C22 1.7(4) . . . .
O3 C31 C32 C33 178.3(2) . . . .
O3 C31 C32 C34 -0.6(3) . . . .
O3' C29 C30 C31 -174.8(3) . . . .
C1 N1 C24 C23 84.1(3) . . . .
C1 N1 C25 C26 -150.2(2) . . . .
C2 N2 C3 C4 -178.4(2) . . . .
C3 N2 C2 C1 -119.4(3) . . . .
C3 C4 C5 C6 178.1(2) . . . .
C3 C4 C9 C8 -176.4(2) . . . .
C4 C5 C6 C7 -1.5(4) . . . .
C5 C4 C9 C8 2.1(3) . . . .
C5 C6 C7 O1 -177.0(2) . . . .
C5 C6 C7 C8 2.0(4) . . . .
C6 C7 C8 C9 -0.3(3) . . . .
C6 C7 C8 C10 -178.4(2) . . . .
C7 C8 C9 C4 -1.7(3) . . . .
C7 C8 C10 N3 3.5(4) . . . .
C9 C4 C5 C6 -0.5(3) . . . .
C9 C8 C10 N3 -174.5(2) . . . .
C10 N3 C11 C12 123.8(3) . . . .
C10 C8 C9 C4 176.3(2) . . . .
C11 N3 C10 C8 178.2(2) . . . .
C12 N4 C13 C14 -85.6(3) . . . .
C12 N4 C36 C35 149.4(2) . . . .
C13 N4 C12 C11 146.9(2) . . . .
C13 N4 C36 C35 -83.9(2) . . . .
C14 N5 C15 C16 178.4(2) . . . .
C15 N5 C14 C13 128.0(3) . . . .
C15 C16 C17 O2 1.8(4) . . . .
C15 C16 C17 C18 -177.5(2) . . . .
C15 C16 C21 C20 176.4(2) . . . .
C16 C17 C18 C19 1.3(4) . . . .
C17 C16 C21 C20 -0.9(3) . . . .
C17 C18 C19 O2' 176.5(2) . . . .
C17 C18 C19 C20 -1.5(4) . . . .
C18 C19 C20 C21 0.4(4) . . . .
C18 C19 C20 C22 179.6(2) . . . .
C19 C20 C21 C16 0.8(3) . . . .
C19 C20 C22 N6 -3.3(4) . . . .
C21 C16 C17 O2 179.1(3) . . . .
C21 C16 C17 C18 -0.1(3) . . . .
C21 C20 C22 N6 175.9(2) . . . .
C22 N6 C23 C24 -120.7(3) . . . .
C22 C20 C21 C16 -178.4(2) . . . .
C23 N6 C22 C20 179.5(2) . . . .
C24 N1 C1 C2 -152.4(3) . . . .
C24 N1 C25 C26 84.8(3) . . . .
C25 N1 C1 C2 82.1(3) . . . .
C25 N1 C24 C23 -150.9(2) . . . .
C26 N7 C27 C28 -177.4(2) . . . .
C27 N7 C26 C25 -121.6(3) . . . .
C27 C28 C29 O3' -9.5(4) . . . .
C27 C28 C29 C30 175.9(2) . . . .
C27 C28 C33 C32 -176.0(2) . . . .
C28 C29 C30 C31 0.3(4) . . . .
C29 C28 C33 C32 1.1(3) . . . .
C29 C30 C31 O3 -178.3(2) . . . .
C29 C30 C31 C32 0.6(3) . . . .
C30 C31 C32 C33 -0.7(3) . . . .
C30 C31 C32 C34 -179.6(2) . . . .
C31 C32 C33 C28 -0.2(3) . . . .
C31 C32 C34 N8 0.3(3) . . . .
C33 C28 C29 O3' 173.6(3) . . . .
C33 C28 C29 C30 -1.1(3) . . . .
C33 C32 C34 N8 -178.5(2) . . . .
C34 N8 C35 C36 124.7(2) . . . .
C34 C32 C33 C28 178.7(2) . . . .
C35 N8 C34 C32 179.05(19) . . . .
C36 N4 C12 C11 -86.9(3) . . . .
C36 N4 C13 C14 148.4(2) . . . .
