#------------------------------------------------------------------------------
#$Date: 2019-11-24 19:17:04 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/57/1555796.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_1555796
loop_
_publ_author_name
'Zhu, Huangtianzhi'
'Shi, Bingbing'
'Chen, Kexian'
'Wei, Peifa'
'Xia, Danyu'
'Mondal, Julfikar Hassan'
'Huang, Feihe'
_publ_section_title
;
 Cyclo[4]carbazole, an Iodide Anion Macrocyclic Receptor.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              5054
_journal_page_last               5057
_journal_paper_doi               10.1021/acs.orglett.6b02500
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C64 H60 N4'
_chemical_formula_sum            'C64 H60 N4'
_chemical_formula_weight         885.16
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-04-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   31.6291(13)
_cell_length_b                   31.6291(13)
_cell_length_c                   12.7824(5)
_cell_measurement_reflns_used    7283
_cell_measurement_temperature    170.3
_cell_measurement_theta_max      29.4386
_cell_measurement_theta_min      3.3683
_cell_volume                     11074.3(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.3
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0182738000
_diffrn_orient_matrix_UB_12      -0.0026008000
_diffrn_orient_matrix_UB_13      0.0265085000
_diffrn_orient_matrix_UB_21      -0.0152963000
_diffrn_orient_matrix_UB_22      -0.0257269000
_diffrn_orient_matrix_UB_23      -0.0006168000
_diffrn_orient_matrix_UB_31      0.0101235000
_diffrn_orient_matrix_UB_32      -0.0010935000
_diffrn_orient_matrix_UB_33      -0.0487554000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23613
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.43
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1573P)²+32.2931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2639
_reflns_number_gt                3390
_reflns_number_total             4483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b02500_si_002.cif
_cod_data_source_block           160421_zhtz_c4cxrd_3rd
_cod_original_cell_volume        11074.4(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1555796
_chemical_oxdiff_formula         'c10 h10 n2 o8 Cl1'
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32A-C31A
 1.53 with sigma of 0.02
 C29-C30A
 1.53 with sigma of 0.02
 C29-C30
 1.53 with sigma of 0.02
 C30A-C31A
 1.53 with sigma of 0.02
 C30-C31
 1.53 with sigma of 0.02
 C32-C31
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C32A)
Uanis(C31) = Uanis(C31A)
Uanis(C30A) = Uanis(C30)
4. Others
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=
 Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C29(H29A,H29B), C29(H29C,H29D), C26(H26A,H26B), C27(H27A,
 H27B), C30(H30A,H30B), C31(H31A,H31B), C30A(H30C,H30D), C31A(H31C,H31D)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C4(H4), C9(H9), C11(H11), C14(H14), C12(H12), C2(H2), C15(H15),
 C1(H1), C21(H21), C24(H24), C22(H22)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C18 C 0.83165(10) 0.07183(10) 0.8930(2) 0.0332(6) Uani 1 d . . .
H18 H 0.8345 0.0914 0.8342 0.040 Uiso 1 calc . . R
C3 C 0.98729(10) 0.20876(10) 0.4627(2) 0.0342(6) Uani 1 d . . .
C8 C 0.95813(9) 0.12022(10) 0.6915(2) 0.0314(6) Uani 1 d . . .
C5 C 0.97726(9) 0.15368(10) 0.6042(2) 0.0313(6) Uani 1 d . . .
C4 C 0.96009(9) 0.17890(10) 0.5455(2) 0.0321(6) Uani 1 d . . .
H4 H 0.9294 0.1757 0.5620 0.039 Uiso 1 calc . . R
C13 C 0.86584(10) 0.05683(10) 0.9078(2) 0.0351(6) Uani 1 d . . .
N1 N 1.03195(9) 0.12907(10) 0.6464(2) 0.0449(7) Uani 1 d . . .
C17 C 0.79336(10) 0.05850(10) 0.9632(2) 0.0329(6) Uani 1 d . . .
C10 C 0.90798(10) 0.07206(10) 0.8376(2) 0.0337(6) Uani 1 d . . .
C9 C 0.91625(10) 0.10296(10) 0.7525(2) 0.0332(6) Uani 1 d . . .
H9 H 0.8928 0.1124 0.7360 0.040 Uiso 1 calc . . R
C11 C 0.94322(11) 0.05757(11) 0.8553(2) 0.0387(7) Uani 1 d . . .
H11 H 0.9378 0.0355 0.9110 0.046 Uiso 1 calc . . R
C14 C 0.85948(12) 0.02731(13) 0.9956(3) 0.0490(8) Uani 1 d . . .
H14 H 0.8820 0.0161 1.0064 0.059 Uiso 1 calc . . R
C7 C 0.99287(10) 0.10596(11) 0.7146(2) 0.0379(7) Uani 1 d . . .
C12 C 0.98481(11) 0.07370(12) 0.7961(2) 0.0429(7) Uani 1 d . . .
H12 H 1.0075 0.0631 0.8106 0.051 Uiso 1 calc . . R
N2 N 0.75044(10) 0.02340(10) 1.1117(2) 0.0489(7) Uani 1 d A . .
C6 C 1.02273(11) 0.15808(11) 0.5801(2) 0.0396(7) Uani 1 d . . .
C20 C 0.72840(11) 0.04640(11) 1.0632(2) 0.0421(7) Uani 1 d . . .
C2 C 1.03274(11) 0.21244(13) 0.4424(3) 0.0476(8) Uani 1 d . . .
H2 H 1.0518 0.2328 0.3863 0.057 Uiso 1 calc . . R
C25 C 1.07960(13) 0.13278(16) 0.6610(3) 0.0616(10) Uani 1 d . . .
H25A H 1.0989 0.1455 0.5959 0.074 Uiso 1 calc . . R
H25B H 1.0747 0.0998 0.6737 0.074 Uiso 1 calc . . R
C15 C 0.82218(13) 0.01396(13) 1.0665(3) 0.0530(9) Uani 1 d . . .
H15 H 0.8190 -0.0060 1.1249 0.064 Uiso 1 calc . . R
C1 C 1.05090(12) 0.18844(14) 0.4987(3) 0.0524(9) Uani 1 d . . .
H1 H 1.0820 0.1923 0.4828 0.063 Uiso 1 calc . . R
C16 C 0.78970(11) 0.03016(11) 1.0510(2) 0.0419(7) Uani 1 d . . .
C29 C 0.73271(15) -0.00739(16) 1.2044(3) 0.0701(12) Uani 1 d . . D
H29A H 0.7223 0.0086 1.2569 0.084 Uiso 0.562(6) calc A 1 R
H29B H 0.7598 -0.0103 1.2352 0.084 Uiso 0.562(6) calc A 1 R
H29C H 0.7070 -0.0031 1.2383 0.084 Uiso 0.438(6) calc A 2 R
H29D H 0.7598 0.0028 1.2549 0.084 Uiso 0.438(6) calc A 2 R
C26 C 1.10942(15) 0.16717(18) 0.7551(4) 0.0741(12) Uani 1 d . . .
H26A H 1.0917 0.1521 0.8207 0.089 Uiso 1 calc . . R
H26B H 1.1414 0.1686 0.7590 0.089 Uiso 1 calc . . R
C27 C 1.11817(15) 0.21682(17) 0.7500(4) 0.0745(12) Uani 1 d . . .
H27A H 1.0865 0.2161 0.7478 0.089 Uiso 1 calc . . R
H27B H 1.1363 0.2326 0.6850 0.089 Uiso 1 calc . . R
C28 C 1.14791(19) 0.2468(3) 0.8458(5) 0.115(2) Uani 1 d . . .
H28A H 1.1580 0.2813 0.8353 0.173 Uiso 1 calc . . GR
H28B H 1.1769 0.2435 0.8540 0.173 Uiso 1 calc . . GR
H28C H 1.1277 0.2347 0.9089 0.173 Uiso 1 calc . . GR
C30 C 0.6908(3) -0.0576(3) 1.1821(8) 0.082(2) Uani 0.562(6) d A 1 D
H30A H 0.6813 -0.0765 1.2481 0.098 Uiso 0.562(6) calc A 1 R
H30B H 0.6626 -0.0545 1.1587 0.098 Uiso 0.562(6) calc A 1 R
C31 C 0.7006(3) -0.0858(3) 1.1015(9) 0.090(2) Uani 0.562(6) d A 1 D
H31A H 0.7263 -0.0919 1.1295 0.108 Uiso 0.562(6) calc A 1 R
H31B H 0.7145 -0.0646 1.0393 0.108 Uiso 0.562(6) calc A 1 R
C32 C 0.6578(10) -0.1355(6) 1.064(2) 0.134(8) Uani 0.562(6) d A 1 D
H32A H 0.6706 -0.1521 1.0204 0.201 Uiso 0.562(6) calc A 1 GR
H32B H 0.6350 -0.1298 1.0223 0.201 Uiso 0.562(6) calc A 1 GR
H32C H 0.6407 -0.1558 1.1244 0.201 Uiso 0.562(6) calc A 1 GR
C19 C 0.75365(10) 0.06878(10) 0.9700(2) 0.0327(6) Uani 1 d . . .
C21 C 0.68813(12) 0.04970(13) 1.0935(3) 0.0518(9) Uani 1 d . . .
H21 H 0.6711 0.0349 1.1564 0.062 Uiso 1 calc . . R
C24 C 0.73771(10) 0.09396(10) 0.9074(2) 0.0338(6) Uani 1 d . . .
H24 H 0.7548 0.1090 0.8447 0.041 Uiso 1 calc . . R
C22 C 0.67347(12) 0.07487(13) 1.0305(3) 0.0495(8) Uani 1 d . . .
H22 H 0.6460 0.0773 1.0516 0.059 Uiso 1 calc . . R
C23 C 0.69697(10) 0.09749(10) 0.9356(2) 0.0346(6) Uani 1 d . . .
C30A C 0.7113(4) -0.0632(4) 1.1755(11) 0.082(2) Uani 0.438(6) d A 2 D
H30C H 0.7384 -0.0679 1.1509 0.098 Uiso 0.438(6) calc A 2 R
H30D H 0.6976 -0.0830 1.2395 0.098 Uiso 0.438(6) calc A 2 R
C31A C 0.6708(4) -0.0823(4) 1.0896(11) 0.090(2) Uani 0.438(6) d A 2 D
H31C H 0.6448 -0.0747 1.1056 0.108 Uiso 0.438(6) calc A 2 R
H31D H 0.6842 -0.0703 1.0189 0.108 Uiso 0.438(6) calc A 2 R
C32A C 0.6537(14) -0.1374(7) 1.104(3) 0.134(8) Uani 0.438(6) d A 2 D
H32D H 0.6701 -0.1473 1.0527 0.201 Uiso 0.438(6) calc A 2 GR
H32E H 0.6183 -0.1567 1.0936 0.201 Uiso 0.438(6) calc A 2 GR
H32F H 0.6618 -0.1429 1.1749 0.201 Uiso 0.438(6) calc A 2 GR
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'
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_3
C13 C18 H18 119.5 .
C17 C18 H18 119.5 .
C17 C18 C13 121.0(2) .
C4 C3 C2 117.1(3) .
C4 C3 C23 122.2(2) 13_656
C2 C3 C23 120.7(3) 13_656
C9 C8 C5 133.4(2) .
C9 C8 C7 119.9(3) .
C7 C8 C5 106.7(2) .
C4 C5 C8 134.2(2) .
C4 C5 C6 119.9(3) .
C6 C5 C8 105.9(2) .
C3 C4 H4 119.5 .
C5 C4 C3 120.9(2) .
C5 C4 H4 119.5 .
C18 C13 C10 122.4(2) .
C18 C13 C14 117.1(3) .
C14 C13 C10 120.5(3) .
C7 N1 C25 125.0(3) .
C6 N1 C7 107.9(2) .
C6 N1 C25 125.1(3) .
C18 C17 C16 119.3(3) .
C18 C17 C19 133.8(2) .
C16 C17 C19 106.9(2) .
C9 C10 C13 121.7(2) .
C9 C10 C11 116.6(3) .
C11 C10 C13 121.7(3) .
C8 C9 C10 121.3(2) .
C8 C9 H9 119.4 .
C10 C9 H9 119.4 .
C10 C11 H11 118.2 .
C12 C11 C10 123.5(3) .
C12 C11 H11 118.2 .
C13 C14 H14 118.5 .
C15 C14 C13 123.0(3) .
C15 C14 H14 118.5 .
N1 C7 C8 109.4(3) .
N1 C7 C12 130.3(3) .
C12 C7 C8 120.3(3) .
C11 C12 C7 118.4(3) .
C11 C12 H12 120.8 .
C7 C12 H12 120.8 .
C20 N2 C16 108.5(2) .
C20 N2 C29 126.2(3) .
C16 N2 C29 125.0(3) .
N1 C6 C5 110.1(3) .
N1 C6 C1 129.8(3) .
C1 C6 C5 120.1(3) .
N2 C20 C19 109.6(3) .
N2 C20 C21 129.8(3) .
C21 C20 C19 120.6(3) .
C3 C2 H2 118.2 .
C1 C2 C3 123.6(3) .
C1 C2 H2 118.2 .
N1 C25 H25A 109.0 .
N1 C25 H25B 109.0 .
N1 C25 C26 112.9(3) .
H25A C25 H25B 107.8 .
C26 C25 H25A 109.0 .
C26 C25 H25B 109.0 .
C14 C15 H15 120.7 .
C16 C15 C14 118.5(3) .
C16 C15 H15 120.7 .
C6 C1 H1 120.8 .
C2 C1 C6 118.4(3) .
C2 C1 H1 120.8 .
N2 C16 C17 109.1(3) .
C15 C16 C17 121.0(3) .
C15 C16 N2 129.9(3) .
N2 C29 H29A 108.9 .
N2 C29 H29B 108.9 .
N2 C29 H29C 109.4 .
N2 C29 H29D 109.4 .
N2 C29 C30 113.1(5) .
N2 C29 C30A 111.2(5) .
H29A C29 H29B 107.8 .
H29A C29 H29C 29.1 .
H29A C29 H29D 81.3 .
H29B C29 H29C 130.6 .
H29B C29 H29D 28.4 .
H29C C29 H29D 108.0 .
C30 C29 H29A 108.9 .
C30 C29 H29B 108.9 .
C30 C29 H29C 82.9 .
C30 C29 H29D 129.1 .
C30 C29 C30A 28.2(4) .
C30A C29 H29A 131.3 .
C30A C29 H29B 84.0 .
C30A C29 H29C 109.4 .
C30A C29 H29D 109.4 .
C25 C26 H26A 108.3 .
C25 C26 H26B 108.3 .
H26A C26 H26B 107.4 .
C27 C26 C25 115.8(3) .
C27 C26 H26A 108.3 .
C27 C26 H26B 108.3 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
C26 C27 C28 110.9(5) .
H27A C27 H27B 108.1 .
C28 C27 H27A 109.5 .
C28 C27 H27B 109.5 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28B 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C29 C30 H30A 108.5 .
C29 C30 H30B 108.5 .
H30A C30 H30B 107.5 .
C31 C30 C29 115.2(7) .
C31 C30 H30A 108.5 .
C31 C30 H30B 108.5 .
C30 C31 H31A 107.6 .
C30 C31 H31B 107.6 .
C30 C31 C32 118.8(10) .
H31A C31 H31B 107.0 .
C32 C31 H31A 107.6 .
C32 C31 H31B 107.6 .
C20 C19 C17 106.0(2) .
C24 C19 C17 134.2(2) .
C24 C19 C20 119.8(3) .
C20 C21 H21 120.9 .
C22 C21 C20 118.2(3) .
C22 C21 H21 120.9 .
C19 C24 H24 119.6 .
C19 C24 C23 120.8(2) .
C23 C24 H24 119.6 .
C21 C22 H22 118.2 .
C21 C22 C23 123.6(3) .
C23 C22 H22 118.2 .
C24 C23 C3 122.0(2) 13_656
C24 C23 C22 116.9(3) .
C22 C23 C3 121.1(3) 13_656
C29 C30A H30C 108.7 .
C29 C30A H30D 108.7 .
H30C C30A H30D 107.6 .
C31A C30A C29 114.1(9) .
C31A C30A H30C 108.7 .
C31A C30A H30D 108.7 .
C30A C31A H31C 112.5 .
C30A C31A H31D 112.5 .
H31C C31A H31D 110.0 .
C32A C31A C30A 96.4(19) .
C32A C31A H31C 112.5 .
C32A C31A H31D 112.5 .
C31A C32A H32D 109.5 .
C31A C32A H32E 109.5 .
C31A C32A H32F 109.5 .
H32D C32A H32E 109.5 .
H32D C32A H32F 109.5 .
H32E C32A H32F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C18 H18 0.9500 .
C18 C13 1.394(4) .
C18 C17 1.392(4) .
C3 C4 1.392(4) .
C3 C2 1.407(4) .
C3 C23 1.486(4) 13_656
C8 C5 1.446(4) .
C8 C9 1.392(4) .
C8 C7 1.412(4) .
C5 C4 1.389(4) .
C5 C6 1.408(4) .
C4 H4 0.9500 .
C13 C10 1.474(4) .
C13 C14 1.409(4) .
N1 C7 1.385(4) .
N1 C6 1.383(4) .
N1 C25 1.464(4) .
C17 C16 1.405(4) .
C17 C19 1.449(4) .
C10 C9 1.396(4) .
C10 C11 1.419(4) .
C9 H9 0.9500 .
C11 H11 0.9500 .
C11 C12 1.376(4) .
C14 H14 0.9500 .
C14 C15 1.376(5) .
C7 C12 1.390(4) .
C12 H12 0.9500 .
N2 C20 1.381(4) .
N2 C16 1.387(4) .
N2 C29 1.457(4) .
C6 C1 1.394(4) .
C20 C19 1.412(4) .
C20 C21 1.384(5) .
C2 H2 0.9500 .
C2 C1 1.364(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.579(6) .
C15 H15 0.9500 .
C15 C16 1.373(5) .
C1 H1 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 H29C 0.9900 .
C29 H29D 0.9900 .
C29 C30 1.502(9) .
C29 C30A 1.585(12) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.453(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.547(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.495(12) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.552(19) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C19 C24 1.389(4) .
C21 H21 0.9500 .
C21 C22 1.366(5) .
C24 H24 0.9500 .
C24 C23 1.395(4) .
C22 H22 0.9500 .
C22 C23 1.417(4) .
C23 C3 1.487(4) 13_656
C30A H30C 0.9900 .
C30A H30D 0.9900 .
C30A C31A 1.561(15) .
C31A H31C 0.9900 .
C31A H31D 0.9900 .
C31A C32A 1.554(19) .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 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_4
C18 C13 C10 C9 0.7(4) . .
C18 C13 C10 C11 178.2(3) . .
C18 C13 C14 C15 -1.3(5) . .
C18 C17 C16 N2 177.2(3) . .
C18 C17 C16 C15 -2.5(4) . .
C18 C17 C19 C20 -177.1(3) . .
C18 C17 C19 C24 3.1(5) . .
C3 C2 C1 C6 0.9(6) . .
C8 C5 C4 C3 -179.0(3) . .
C8 C5 C6 N1 0.6(3) . .
C8 C5 C6 C1 -179.6(3) . .
C8 C7 C12 C11 -2.2(4) . .
C5 C8 C9 C10 -176.4(3) . .
C5 C8 C7 N1 0.2(3) . .
C5 C8 C7 C12 179.7(3) . .
C5 C6 C1 C2 -1.6(5) . .
C4 C3 C2 C1 0.2(5) . .
C4 C5 C6 N1 -178.5(2) . .
C4 C5 C6 C1 1.2(4) . .
C13 C18 C17 C16 1.1(4) . .
C13 C18 C17 C19 178.7(3) . .
C13 C10 C9 C8 174.9(2) . .
C13 C10 C11 C12 -175.3(3) . .
C13 C14 C15 C16 -0.1(6) . .
N1 C7 C12 C11 177.2(3) . .
N1 C6 C1 C2 178.1(3) . .
N1 C25 C26 C27 -56.6(5) . .
C17 C18 C13 C10 -177.3(2) . .
C17 C18 C13 C14 0.7(4) . .
C17 C19 C24 C23 179.8(3) . .
C10 C13 C14 C15 176.8(3) . .
C10 C11 C12 C7 0.1(5) . .
C9 C8 C5 C4 -4.0(5) . .
C9 C8 C5 C6 177.0(3) . .
C9 C8 C7 N1 -177.7(2) . .
C9 C8 C7 C12 1.8(4) . .
C9 C10 C11 C12 2.4(4) . .
C11 C10 C9 C8 -2.8(4) . .
C14 C13 C10 C9 -177.3(3) . .
C14 C13 C10 C11 0.3(4) . .
C14 C15 C16 C17 2.0(5) . .
C14 C15 C16 N2 -177.7(3) . .
C7 C8 C5 C4 178.5(3) . .
C7 C8 C5 C6 -0.5(3) . .
C7 C8 C9 C10 0.8(4) . .
C7 N1 C6 C5 -0.5(3) . .
C7 N1 C6 C1 179.8(3) . .
C7 N1 C25 C26 -69.0(4) . .
N2 C20 C19 C17 -0.2(3) . .
N2 C20 C19 C24 179.6(3) . .
N2 C20 C21 C22 -179.9(3) . .
N2 C29 C30 C31 56.9(9) . .
N2 C29 C30A C31A -54.6(10) . .
C6 C5 C4 C3 -0.1(4) . .
C6 N1 C7 C8 0.2(3) . .
C6 N1 C7 C12 -179.3(3) . .
C6 N1 C25 C26 92.9(4) . .
C20 N2 C16 C17 0.9(4) . .
C20 N2 C16 C15 -179.5(3) . .
C20 N2 C29 C30 76.6(6) . .
C20 N2 C29 C30A 107.1(6) . .
C20 C19 C24 C23 0.1(4) . .
C20 C21 C22 C23 0.5(6) . .
C2 C3 C4 C5 -0.6(4) . .
C25 N1 C7 C8 164.7(3) . .
C25 N1 C7 C12 -14.7(5) . .
C25 N1 C6 C5 -165.0(3) . .
C25 N1 C6 C1 15.3(5) . .
C25 C26 C27 C28 -179.6(3) . .
C16 C17 C19 C20 0.8(3) . .
C16 C17 C19 C24 -179.0(3) . .
C16 N2 C20 C19 -0.4(4) . .
C16 N2 C20 C21 179.8(3) . .
C16 N2 C29 C30 -96.1(5) . .
C16 N2 C29 C30A -65.6(6) . .
C29 N2 C20 C19 -174.1(3) . .
C29 N2 C20 C21 6.2(6) . .
C29 N2 C16 C17 174.7(3) . .
C29 N2 C16 C15 -5.7(6) . .
C29 C30 C31 C32 -172.8(15) . .
C29 C30A C31A C32A -168.5(14) . .
C30 C29 C30A C31A 45.1(12) . .
C19 C17 C16 N2 -1.0(3) . .
C19 C17 C16 C15 179.3(3) . .
C19 C20 C21 C22 0.4(5) . .
C19 C24 C23 C3 179.4(2) . 13_656
C19 C24 C23 C22 0.7(4) . .
C21 C20 C19 C17 179.6(3) . .
C21 C20 C19 C24 -0.6(5) . .
C21 C22 C23 C3 -179.8(3) . 13_656
C21 C22 C23 C24 -1.0(5) . .
C23 C3 C4 C5 179.4(2) 13_656 .
C23 C3 C2 C1 -179.7(3) 13_656 .
C30A C29 C30 C31 -35.1(12) . .
