#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:58:58 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179549 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/18/4501823.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_4501823
loop_
_publ_author_name
'Raatikainen, Kari'
'Rissanen, Kari'
_publ_section_title
;
 Modulation of N···I
 and+N−H···Cl−···I
 Halogen Bonding: Folding, Inclusion, and Self-Assembly of Tri- and
 Tetraamino Piperazine Cyclophanes
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3638
_journal_paper_doi               10.1021/cg100516t
_journal_volume                  10
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H68 N12, C3 H7 N O'
_chemical_formula_sum            'C51 H75 N13 O'
_chemical_formula_weight         886.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-02-04T10:43:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   36.2670(4)
_cell_length_b                   36.2670(4)
_cell_length_c                   15.7233(2)
_cell_measurement_reflns_used    12978
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     20680.8(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.235211E-1
_diffrn_orient_matrix_UB_12      0.56545E-2
_diffrn_orient_matrix_UB_13      0.305193E-1
_diffrn_orient_matrix_UB_21      0.61475E-2
_diffrn_orient_matrix_UB_22      -0.189755E-1
_diffrn_orient_matrix_UB_23      0.439113E-1
_diffrn_orient_matrix_UB_31      0.130097E-1
_diffrn_orient_matrix_UB_32      0.191897E-1
_diffrn_orient_matrix_UB_33      0.344284E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69580
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.82
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.0765
_exptl_absorpt_correction_T_min  0.9193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7680
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0544P)²+33.6977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                4003
_reflns_number_total             5932
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg100516t_si_001.cif
_cod_data_source_block           2-DFM
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4501823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'-y+1/4, -x+1/4, -z+1/4'
'y+3/4, x+1/4, -z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'-y+3/4, -x+3/4, -z+3/4'
'y+5/4, x+3/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x-1/2, -y, z'
'y-1/4, x-1/4, z-1/4'
'-y-3/4, -x-1/4, z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'y+1/4, x+1/4, z+1/4'
'-y-1/4, -x+1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.91496(6) 0.19917(6) 0.83197(14) 0.0389(5) Uani 1 1 d .
H1A H 0.9078 0.2171 0.7874 0.047 Uiso 1 1 calc R
H1B H 0.9408 0.1919 0.8212 0.047 Uiso 1 1 calc R
C2 C 0.91301(6) 0.21805(5) 0.91707(14) 0.0338(5) Uani 1 1 d .
C3 C 0.94533(6) 0.22445(6) 0.96212(16) 0.0421(5) Uani 1 1 d .
H3 H 0.9682 0.2165 0.9391 0.05 Uiso 1 1 calc R
C4 C 0.94483(7) 0.24218(7) 1.03968(17) 0.0505(6) Uani 1 1 d .
H4 H 0.9671 0.2466 1.0696 0.061 Uiso 1 1 calc R
C5 C 0.91147(7) 0.25343(6) 1.07333(14) 0.0460(6) Uani 1 1 d .
H5 H 0.9111 0.2652 1.1273 0.055 Uiso 1 1 calc R
C6 C 0.87855(6) 0.24803(6) 1.03033(13) 0.0354(5) Uani 1 1 d .
C7 C 0.87913(6) 0.22997(5) 0.95081(13) 0.0310(4) Uani 1 1 d .
N8 N 0.84663(5) 0.22478(5) 0.90555(12) 0.0379(4) Uani 1 1 d D
H8A H 0.8479(7) 0.2037(5) 0.8663(14) 0.045 Uiso 1 1 d D
H8B H 0.8248(5) 0.2237(7) 0.9391(14) 0.045 Uiso 1 1 d D
C9 C 0.84299(7) 0.26276(6) 1.06576(15) 0.0427(6) Uani 1 1 d .
H9A H 0.8481 0.2747 1.1211 0.051 Uiso 1 1 calc R
H9B H 0.8335 0.282 1.0268 0.051 Uiso 1 1 calc R
N10 N 0.81406(5) 0.23479(5) 1.07810(11) 0.0382(4) Uani 1 1 d .
C11 C 0.78154(7) 0.25244(7) 1.11506(15) 0.0447(6) Uani 1 1 d .
H11A H 0.7723 0.2715 1.0754 0.054 Uiso 1 1 calc R
H11B H 0.7886 0.2648 1.1688 0.054 Uiso 1 1 calc R
C12 C 0.75131(7) 0.22506(7) 1.13264(14) 0.0432(6) Uani 1 1 d .
H12A H 0.7302 0.2378 1.1596 0.052 Uiso 1 1 calc R
H12B H 0.7427 0.2143 1.0784 0.052 Uiso 1 1 calc R
N13 N 0.76440(5) 0.19560(5) 1.18881(11) 0.0371(4) Uani 1 1 d .
C14 C 0.79591(6) 0.17738(6) 1.14857(15) 0.0395(5) Uani 1 1 d .
H14A H 0.7883 0.1667 1.0934 0.047 Uiso 1 1 calc R
H14B H 0.8048 0.1571 1.1854 0.047 Uiso 1 1 calc R
C15 C 0.82655(6) 0.20503(6) 1.13450(15) 0.0393(5) Uani 1 1 d .
H15A H 0.8343 0.2155 1.1898 0.047 Uiso 1 1 calc R
H15B H 0.8481 0.1925 1.1088 0.047 Uiso 1 1 calc R
C16 C 0.73452(6) 0.16990(7) 1.20944(14) 0.0409(5) Uani 1 1 d .
H16A H 0.7246 0.1597 1.1557 0.049 Uiso 1 1 calc R
H16B H 0.7144 0.1839 1.2372 0.049 Uiso 1 1 calc R
C17 C 0.74532(6) 0.13824(6) 1.26674(13) 0.0365(5) Uani 1 1 d .
C18 C 0.73206(6) 0.10331(7) 1.24894(16) 0.0456(6) Uani 1 1 d .
H18 H 0.7171 0.0999 1.2 0.055 Uiso 1 1 calc R
C19 C 0.73979(7) 0.07319(7) 1.29977(17) 0.0494(6) Uani 1 1 d .
H19 H 0.7296 0.0497 1.2873 0.059 Uiso 1 1 calc R
C20 C 0.76276(6) 0.07810(7) 1.36928(16) 0.0437(6) Uani 1 1 d .
H20 H 0.7687 0.0575 1.4039 0.052 Uiso 1 1 calc R
C21 C 0.77722(5) 0.11239(6) 1.38963(13) 0.0339(5) Uani 1 1 d .
C22 C 0.76764(5) 0.14342(6) 1.33971(13) 0.0327(5) Uani 1 1 d .
N23 N 0.77995(5) 0.17815(5) 1.36306(12) 0.0365(4) Uani 1 1 d D
H23A H 0.8016(5) 0.1784(6) 1.3968(14) 0.044 Uiso 1 1 d D
H23B H 0.7783(7) 0.1960(6) 1.3193(13) 0.044 Uiso 1 1 d D
C24 C 0.80235(6) 0.11611(6) 1.46506(14) 0.0361(5) Uani 1 1 d .
H24A H 0.7891 0.1296 1.5104 0.043 Uiso 1 1 calc R
H24B H 0.808 0.0912 1.4871 0.043 Uiso 1 1 calc R
N25 N 0.83749(5) 0.13532(5) 1.44764(10) 0.0315(4) Uani 1 1 d .
C26 C 0.86261(6) 0.12951(6) 1.51907(13) 0.0351(5) Uani 1 1 d .
H26A H 0.8681 0.1029 1.5244 0.042 Uiso 1 1 calc R
H26B H 0.8506 0.1377 1.5723 0.042 Uiso 1 1 calc R
C27 C 0.89807(6) 0.15054(6) 1.50694(13) 0.0367(5) Uani 1 1 d .
H27A H 0.8928 0.1773 1.5084 0.044 Uiso 1 1 calc R
H27B H 0.915 0.1449 1.5545 0.044 Uiso 1 1 calc R
N28 N 0.89139(5) 0.16628(5) 0.82400(10) 0.0323(4) Uani 1 1 d .
C29 C 0.89718(6) 0.14010(6) 0.89388(13) 0.0326(5) Uani 1 1 d .
H29A H 0.8906 0.1519 0.9486 0.039 Uiso 1 1 calc R
H29B H 0.9235 0.133 0.8963 0.039 Uiso 1 1 calc R
C30 C 0.85605(6) 0.12370(6) 1.36917(13) 0.0322(5) Uani 1 1 d .
H30A H 0.8391 0.1266 1.3202 0.039 Uiso 1 1 calc R
H30B H 0.8631 0.0974 1.3733 0.039 Uiso 1 1 calc R
C31 C 0.81932(15) 0.06932(15) 1.125 0.121(2) Uiso 1 2 d SD
H31A H 0.8283 0.0632 1.0679 0.182 Uiso 0.5 1 calc PR
H31B H 0.8365 0.0865 1.1523 0.182 Uiso 0.5 1 calc PR
H31C H 0.795 0.0809 1.1208 0.182 Uiso 0.5 1 calc PR
N32 N 0.81660(15) 0.03557(14) 1.1759(3) 0.0712(14) Uiso 0.5 1 d PD
C33 C 0.8387(2) 0.0274(2) 1.2460(5) 0.099(2) Uiso 0.5 1 d PD
H33A H 0.8277 0.0071 1.2781 0.149 Uiso 0.5 1 calc PR
H33B H 0.8406 0.0492 1.2826 0.149 Uiso 0.5 1 calc PR
H33C H 0.8634 0.0203 1.2265 0.149 Uiso 0.5 1 calc PR
C34 C 0.7887(2) 0.0136(2) 1.1603(5) 0.082(2) Uiso 0.5 1 d PD
H34 H 0.7855 -0.0071 1.1967 0.098 Uiso 0.5 1 calc PR
O35 O 0.76568(19) 0.0178(2) 1.1003(4) 0.112(2) Uiso 0.5 1 d PD
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 0 '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 0.006 '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
N28 C1 C2 114.63(17) . .
N28 C1 H1A 108.6 . .
C2 C1 H1A 108.6 . .
N28 C1 H1B 108.6 . .
C2 C1 H1B 108.6 . .
H1A C1 H1B 107.6 . .
C3 C2 C7 119.6(2) . .
C3 C2 C1 119.3(2) . .
C7 C2 C1 121.09(19) . .
C4 C3 C2 121.2(2) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.2(2) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C4 C5 C6 121.7(2) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C5 C6 C7 119.0(2) . .
C5 C6 C9 120.5(2) . .
C7 C6 C9 120.4(2) . .
N8 C7 C2 120.41(19) . .
N8 C7 C6 120.26(19) . .
C2 C7 C6 119.32(19) . .
C7 N8 H8A 112.8(14) . .
C7 N8 H8B 115.3(14) . .
H8A N8 H8B 111(2) . .
N10 C9 C6 114.55(18) . .
N10 C9 H9A 108.6 . .
C6 C9 H9A 108.6 . .
N10 C9 H9B 108.6 . .
C6 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
C11 N10 C15 109.29(17) . .
C11 N10 C9 109.01(17) . .
C15 N10 C9 111.48(18) . .
N10 C11 C12 111.83(19) . .
N10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
N13 C12 C11 110.85(19) . .
N13 C12 H12A 109.5 . .
C11 C12 H12A 109.5 . .
N13 C12 H12B 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
C14 N13 C12 108.75(17) . .
C14 N13 C16 112.70(18) . .
C12 N13 C16 110.96(17) . .
N13 C14 C15 109.72(18) . .
N13 C14 H14A 109.7 . .
C15 C14 H14A 109.7 . .
N13 C14 H14B 109.7 . .
C15 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
N10 C15 C14 110.43(18) . .
N10 C15 H15A 109.6 . .
C14 C15 H15A 109.6 . .
N10 C15 H15B 109.6 . .
C14 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
N13 C16 C17 115.06(18) . .
N13 C16 H16A 108.5 . .
C17 C16 H16A 108.5 . .
N13 C16 H16B 108.5 . .
C17 C16 H16B 108.5 . .
H16A C16 H16B 107.5 . .
C18 C17 C22 118.9(2) . .
C18 C17 C16 119.0(2) . .
C22 C17 C16 122.0(2) . .
C19 C18 C17 122.4(2) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C18 C19 C20 118.5(2) . .
C18 C19 H19 120.8 . .
C20 C19 H19 120.8 . .
C19 C20 C21 121.6(2) . .
C19 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C20 C21 C22 119.5(2) . .
C20 C21 C24 119.5(2) . .
C22 C21 C24 121.02(19) . .
N23 C22 C21 119.79(19) . .
N23 C22 C17 121.3(2) . .
C21 C22 C17 118.9(2) . .
C22 N23 H23A 115.1(14) . .
C22 N23 H23B 114.1(15) . .
H23A N23 H23B 117(2) . .
N25 C24 C21 114.79(17) . .
N25 C24 H24A 108.6 . .
C21 C24 H24A 108.6 . .
N25 C24 H24B 108.6 . .
C21 C24 H24B 108.6 . .
H24A C24 H24B 107.5 . .
C26 N25 C30 108.59(15) . .
C26 N25 C24 109.10(16) . .
C30 N25 C24 114.58(16) . .
N25 C26 C27 111.20(17) . .
N25 C26 H26A 109.4 . .
C27 C26 H26A 109.4 . .
N25 C26 H26B 109.4 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108 . .
N28 C27 C26 112.21(17) 6_547 .
N28 C27 H27A 109.2 6_547 .
C26 C27 H27A 109.2 . .
N28 C27 H27B 109.2 6_547 .
C26 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C29 N28 C27 108.97(16) . 6_547
C29 N28 C1 112.16(17) . .
C27 N28 C1 107.81(16) 6_547 .
N28 C29 C30 110.22(17) . 6_547
N28 C29 H29A 109.6 . .
C30 C29 H29A 109.6 6_547 .
N28 C29 H29B 109.6 . .
C30 C29 H29B 109.6 6_547 .
H29A C29 H29B 108.1 . .
N25 C30 C29 109.06(17) . 6_547
N25 C30 H30A 109.9 . .
C29 C30 H30A 109.9 6_547 .
N25 C30 H30B 109.9 . .
C29 C30 H30B 109.9 6_547 .
H30A C30 H30B 108.3 . .
N32 C31 H31A 109.5 . .
N32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C34 N32 C33 117.6(6) . .
C34 N32 C31 117.2(6) . .
C33 N32 C31 124.7(6) . .
N32 C33 H33A 109.5 . .
N32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O35 C34 N32 124.9(8) . .
O35 C34 H34 117.5 . .
N32 C34 H34 117.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N28 1.473(3) .
C1 C2 1.505(3) .
C1 H1A 0.99 .
C1 H1B 0.99 .
C2 C3 1.389(3) .
C2 C7 1.407(3) .
C3 C4 1.379(4) .
C3 H3 0.95 .
C4 C5 1.382(4) .
C4 H4 0.95 .
C5 C6 1.386(3) .
C5 H5 0.95 .
C6 C7 1.412(3) .
C6 C9 1.503(3) .
C7 N8 1.390(3) .
N8 H8A 0.982(16) .
N8 H8B 0.954(16) .
C9 N10 1.472(3) .
C9 H9A 0.99 .
C9 H9B 0.99 .
N10 C11 1.462(3) .
N10 C15 1.468(3) .
C11 C12 1.505(4) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 N13 1.465(3) .
C12 H12A 0.99 .
C12 H12B 0.99 .
N13 C14 1.464(3) .
N13 C16 1.465(3) .
C14 C15 1.513(3) .
C14 H14A 0.99 .
C14 H14B 0.99 .
C15 H15A 0.99 .
C15 H15B 0.99 .
C16 C17 1.511(3) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 C18 1.384(3) .
C17 C22 1.417(3) .
C18 C19 1.382(4) .
C18 H18 0.95 .
C19 C20 1.386(3) .
C19 H19 0.95 .
C20 C21 1.387(3) .
C20 H20 0.95 .
C21 C22 1.415(3) .
C21 C24 1.502(3) .
C22 N23 1.386(3) .
N23 H23A 0.946(16) .
N23 H23B 0.945(16) .
C24 N25 1.478(3) .
C24 H24A 0.99 .
C24 H24B 0.99 .
N25 C26 1.462(3) .
N25 C30 1.467(3) .
C26 C27 1.507(3) .
C26 H26A 0.99 .
C26 H26B 0.99 .
C27 N28 1.472(3) 6_547
C27 H27A 0.99 .
C27 H27B 0.99 .
N28 C29 1.467(3) .
N28 C27 1.472(3) 6_547
C29 C30 1.514(3) 6_547
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 C29 1.514(3) 6_547
C30 H30A 0.99 .
C30 H30B 0.99 .
C31 N32 1.466(6) .
C31 H31A 0.98 .
C31 H31B 0.98 .
C31 H31C 0.98 .
N32 C34 1.311(8) .
N32 C33 1.394(9) .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 O35 1.270(9) .
C34 H34 0.95 .
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
N28 C1 C2 C3 125.9(2) . .
N28 C1 C2 C7 -55.5(3) . .
C7 C2 C3 C4 0.3(3) . .
C1 C2 C3 C4 178.9(2) . .
C2 C3 C4 C5 0.6(4) . .
C3 C4 C5 C6 -1.4(4) . .
C4 C5 C6 C7 1.1(3) . .
C4 C5 C6 C9 -175.9(2) . .
C3 C2 C7 N8 178.12(19) . .
C1 C2 C7 N8 -0.5(3) . .
C3 C2 C7 C6 -0.5(3) . .
C1 C2 C7 C6 -179.12(18) . .
C5 C6 C7 N8 -178.8(2) . .
C9 C6 C7 N8 -1.7(3) . .
C5 C6 C7 C2 -0.2(3) . .
C9 C6 C7 C2 176.87(19) . .
C5 C6 C9 N10 -123.8(2) . .
C7 C6 C9 N10 59.1(3) . .
C6 C9 N10 C11 178.29(18) . .
C6 C9 N10 C15 57.6(2) . .
C15 N10 C11 C12 -55.7(2) . .
C9 N10 C11 C12 -177.73(18) . .
N10 C11 C12 N13 56.9(2) . .
C11 C12 N13 C14 -58.3(2) . .
C11 C12 N13 C16 177.18(18) . .
C12 N13 C14 C15 60.3(2) . .
C16 N13 C14 C15 -176.26(18) . .
C11 N10 C15 C14 57.5(2) . .
C9 N10 C15 C14 178.04(18) . .
N13 C14 C15 N10 -60.9(2) . .
C14 N13 C16 C17 57.3(2) . .
C12 N13 C16 C17 179.56(18) . .
N13 C16 C17 C18 -138.0(2) . .
N13 C16 C17 C22 44.1(3) . .
C22 C17 C18 C19 0.0(3) . .
C16 C17 C18 C19 -178.0(2) . .
C17 C18 C19 C20 -2.3(4) . .
C18 C19 C20 C21 1.5(4) . .
C19 C20 C21 C22 1.6(3) . .
C19 C20 C21 C24 -179.3(2) . .
C20 C21 C22 N23 175.6(2) . .
C24 C21 C22 N23 -3.5(3) . .
C20 C21 C22 C17 -4.0(3) . .
C24 C21 C22 C17 176.92(18) . .
C18 C17 C22 N23 -176.4(2) . .
C16 C17 C22 N23 1.5(3) . .
C18 C17 C22 C21 3.2(3) . .
C16 C17 C22 C21 -178.88(18) . .
C20 C21 C24 N25 129.2(2) . .
C22 C21 C24 N25 -51.7(3) . .
C21 C24 N25 C26 -166.75(18) . .
C21 C24 N25 C30 -44.8(2) . .
C30 N25 C26 C27 58.0(2) . .
C24 N25 C26 C27 -176.45(17) . .
N25 C26 C27 N28 -55.5(2) . 6_547
C2 C1 N28 C29 -51.7(2) . .
C2 C1 N28 C27 -171.64(18) . 6_547
C27 N28 C29 C30 -58.1(2) 6_547 6_547
C1 N28 C29 C30 -177.42(17) . 6_547
C26 N25 C30 C29 -61.5(2) . 6_547
C24 N25 C30 C29 176.26(17) . 6_547
C33 N32 C34 O35 178.3(7) . .
C31 N32 C34 O35 5.9(10) . .
