#------------------------------------------------------------------------------
#$Date: 2019-06-11 10:33:09 +0300 (Tue, 11 Jun 2019) $
#$Revision: 215820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551323.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_1551323
loop_
_publ_author_name
'Marc A. Little'
'Michael E. Briggs'
'James T. A. Jones'
'Marc Schmidtmann'
'Tom Hasell'
'Samantha Y. Chong'
'Kim E. Jelfs'
'Linjiang Chen'
'Andrew I. Cooper'
_publ_section_title
;
 Trapping virtual pores by crystal retro-engineering
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              153
_journal_page_last               159
_journal_paper_doi               10.1038/nchem.2156
_journal_volume                  7
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C72 H84 N12), C72 H69 N11'
_chemical_formula_sum            'C216 H237 N35'
_chemical_formula_weight         3323.41
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.4108(7)
_cell_length_b                   20.4108(7)
_cell_length_c                   44.6718(17)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.16
_cell_volume                     16117.0(10)
_computing_cell_refinement       'SAINT v7.68A (Bruker,2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v7.68A (Bruker,2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            88712
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.47
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.6175.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5334
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0433
_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)+(0.0664P)²+6.1241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                6389
_reflns_number_total             7357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.2156-s6.cif
_cod_data_source_block           2(CC3-R)(3+2#5)_Desolvate_100K
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               1551323
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: C40(0.5) C42(0.5) H42(0.5) C44(0.5) H44(0.5) C46(0.5) H46(0.5)
 N6(0.5) C41(0.5) H41(0.5) N7(0.5) C45(0.5) H45(0.5) C48(0.5) H48A(0.5)
 H48B(0.5) C47(0.5) H47A(0.5) H47B(0.5) C43(0.5) C34(0.5) C31(0.5) C37(0.5)
 H37(0.5) C33(0.5) H33(0.5) C25(0.5) H25A(0.5) H25B(0.5) C30(0.5) H30(0.5)
 C32(0.5) H32(0.5) C26(0.5) H26A(0.5) H26B(0.5) C28(0.5) C29(0.5) H29(0.5)
 C27(0.5) H27(0.5) N5(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5) C38(0.5)
 H38(0.5) C39(0.5) H39(0.5)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C24(H24), C4(H4), C19(H19)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C21(H21A,H21B), C7(H7A,H7B), C8(H8A,H8B), C23(H23A,
 H23B), C20(H20A,H20B), C22(H22A,H22B), C48(H48A,H48B), C47(H47A,H47B),
 C25(H25A,H25B), C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C10(H10), C14(H14), C17(H17), C16(H16), C1(H1), C3(H3),
 C42(H42), C44(H44), C46(H46), C41(H41), C45(H45), C37(H37), C33(H33), C30(H30),
  C32(H32), C29(H29), C27(H27), C35(H35), C36(H36), C38(H38), C39(H39)
;
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-y, -y, -z'
5 '-x, -x+y, -z'
6 'y, x, -z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 'x-y+2/3, -y+1/3, -z+1/3'
11 '-x+2/3, -x+y+1/3, -z+1/3'
12 'y+2/3, x+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 'x-y+1/3, -y+2/3, -z+2/3'
17 '-x+1/3, -x+y+2/3, -z+2/3'
18 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N4 N 0.29018(8) 0.42089(9) 0.58831(3) 0.0383(3) Uani 1 1 d . . . .
N3 N 0.45155(8) 0.50924(8) 0.58043(3) 0.0398(3) Uani 1 1 d . . . .
C12 C 0.51507(10) 0.62402(10) 0.53537(4) 0.0384(4) Uani 1 1 d . . . .
H12 H 0.4987 0.5736 0.5292 0.046 Uiso 1 1 calc . . R .
C9 C 0.63338(10) 0.69508(10) 0.43896(4) 0.0393(4) Uani 1 1 d . . . .
H9 H 0.6066 0.6386 0.4378 0.047 Uiso 1 1 calc . . R .
C11 C 0.55389(10) 0.68264(10) 0.51548(4) 0.0383(4) Uani 1 1 d . . . .
C24 C 0.33984(10) 0.38947(9) 0.59338(4) 0.0359(4) Uani 1 1 d . . . .
H24 H 0.3451 0.3668 0.5743 0.043 Uiso 1 1 calc . . R .
N1 N 0.52211(9) 0.68987(9) 0.41767(4) 0.0432(4) Uani 1 1 d . . . .
C5 C 0.62253(12) 0.70798(12) 0.38352(4) 0.0511(5) Uani 1 1 d . . . .
H5A H 0.6045 0.7299 0.3680 0.061 Uiso 1 1 calc . . R .
H5B H 0.5957 0.6525 0.3807 0.061 Uiso 1 1 calc . . R .
C18 C 0.58575(10) 0.85025(10) 0.56222(4) 0.0385(4) Uani 1 1 d . . . .
H18 H 0.6088 0.8887 0.5475 0.046 Uiso 1 1 calc . . R .
N2 N 0.61884(9) 0.71843(8) 0.46802(3) 0.0395(3) Uani 1 1 d . . . .
C10 C 0.57302(10) 0.66688(10) 0.48549(4) 0.0387(4) Uani 1 1 d . . . .
H10 H 0.5500 0.6158 0.4790 0.046 Uiso 1 1 calc . . R .
C4 C 0.60406(10) 0.72601(10) 0.41443(4) 0.0400(4) Uani 1 1 d . . . .
H4 H 0.6273 0.7820 0.4168 0.048 Uiso 1 1 calc . . R .
C14 C 0.52119(10) 0.71091(10) 0.57318(4) 0.0393(4) Uani 1 1 d . . . .
H14 H 0.5099 0.7202 0.5928 0.047 Uiso 1 1 calc . . R .
C19 C 0.41797(10) 0.45156(10) 0.60368(4) 0.0375(4) Uani 1 1 d . . . .
H19 H 0.4130 0.4749 0.6226 0.045 Uiso 1 1 calc . . R .
C17 C 0.46363(10) 0.57485(10) 0.58625(4) 0.0403(4) Uani 1 1 d . . . .
H17 H 0.4493 0.5843 0.6053 0.048 Uiso 1 1 calc . . R .
C13 C 0.49940(10) 0.63754(10) 0.56446(4) 0.0385(4) Uani 1 1 d . . . .
C16 C 0.57616(10) 0.75674(10) 0.52471(4) 0.0399(4) Uani 1 1 d . . . .
H16 H 0.6029 0.7976 0.5112 0.048 Uiso 1 1 calc . . R .
C1 C 0.36343(11) 0.61885(11) 0.42861(5) 0.0506(5) Uani 1 1 d . . . .
H1 H 0.3844 0.5865 0.4286 0.061 Uiso 1 1 calc . . R .
C6 C 0.70768(12) 0.73980(13) 0.37974(5) 0.0543(5) Uani 1 1 d . . . .
H6A H 0.7177 0.7247 0.3600 0.065 Uiso 1 1 calc . . R .
H6B H 0.7341 0.7957 0.3805 0.065 Uiso 1 1 calc . . R .
C21 C 0.43480(12) 0.35282(12) 0.63172(5) 0.0501(5) Uani 1 1 d . . . .
H21A H 0.4672 0.3296 0.6331 0.060 Uiso 1 1 calc . . R .
H21B H 0.4334 0.3732 0.6517 0.060 Uiso 1 1 calc . . R .
C3 C 0.49403(11) 0.73013(11) 0.42528(5) 0.0473(5) Uani 1 1 d . . . .
H3 H 0.5268 0.7825 0.4290 0.057 Uiso 1 1 calc . . R .
C7 C 0.73801(12) 0.71088(13) 0.40416(5) 0.0538(5) Uani 1 1 d . . . .
H7A H 0.7936 0.7352 0.4022 0.065 Uiso 1 1 calc . . R .
H7B H 0.7164 0.6556 0.4018 0.065 Uiso 1 1 calc . . R .
C8 C 0.71852(11) 0.72728(11) 0.43528(4) 0.0455(4) Uani 1 1 d . . . .
H8A H 0.7451 0.7827 0.4386 0.055 Uiso 1 1 calc . . R .
H8B H 0.7364 0.7048 0.4506 0.055 Uiso 1 1 calc . . R .
C15 C 0.55962(10) 0.77112(10) 0.55329(4) 0.0382(4) Uani 1 1 d . . . .
C40 C 0.80715(19) 0.94813(19) 0.46671(8) 0.0357(7) Uani 0.50 1 d A 1 . .
C2 C 0.41186(11) 0.69807(11) 0.42861(5) 0.0488(5) Uani 1 1 d . . . .
C23 C 0.30534(11) 0.32809(11) 0.61744(4) 0.0424(4) Uani 1 1 d . . . .
H23A H 0.3001 0.3504 0.6363 0.051 Uiso 1 1 calc . . R .
H23B H 0.2543 0.2884 0.6111 0.051 Uiso 1 1 calc . . R .
C20 C 0.46869(11) 0.41733(11) 0.60902(4) 0.0453(4) Uani 1 1 d . . . .
H20A H 0.4767 0.3981 0.5898 0.054 Uiso 1 1 calc . . R .
H20B H 0.5186 0.4573 0.6163 0.054 Uiso 1 1 calc . . R .
C22 C 0.35510(12) 0.29280(11) 0.62276(5) 0.0479(5) Uani 1 1 d . . . .
H22A H 0.3326 0.2543 0.6388 0.058 Uiso 1 1 calc . . R .
H22B H 0.3572 0.2672 0.6043 0.058 Uiso 1 1 calc . . R .
C42 C 0.8872(2) 0.9053(2) 0.44391(9) 0.0381(8) Uani 0.50 1 d A 1 . .
H42 H 0.9224 0.8880 0.4460 0.046 Uiso 0.50 1 calc A 1 R .
C44 C 0.81493(19) 0.9423(2) 0.41315(8) 0.0376(8) Uani 0.50 1 d A 1 . .
H44 H 0.7995 0.9490 0.3939 0.045 Uiso 0.50 1 calc A 1 R .
C46 C 0.89348(19) 0.89422(19) 0.38889(8) 0.0356(7) Uani 0.50 1 d A 1 . .
H46 H 0.9305 0.8795 0.3914 0.043 Uiso 0.50 1 calc A 1 R .
N6 N 0.77853(16) 0.96412(17) 0.49274(6) 0.0387(6) Uani 0.50 1 d . . . .
C41 C 0.8582(2) 0.9215(3) 0.46936(13) 0.0388(9) Uani 0.50 1 d A 1 . .
H41 H 0.8732 0.9143 0.4887 0.047 Uiso 0.50 1 calc A 1 R .
N7 N 0.87071(16) 0.89570(17) 0.36285(7) 0.0369(6) Uani 0.50 1 d A 1 . .
C45 C 0.7879(2) 0.9601(2) 0.43806(8) 0.0382(7) Uani 0.50 1 d A 1 . .
H45 H 0.7556 0.9808 0.4358 0.046 Uiso 0.50 1 calc A 1 R .
C48 C 0.9289(2) 0.9321(2) 0.31346(8) 0.0381(8) Uani 0.50 1 d A 1 . .
H48A H 0.8904 0.9461 0.3082 0.046 Uiso 0.50 1 calc A 1 R .
H48B H 0.9427 0.9138 0.2953 0.046 Uiso 0.50 1 calc A 1 R .
C47 C 0.9007(2) 0.8729(2) 0.33814(8) 0.0401(8) Uani 0.50 1 d A 1 . .
H47A H 0.8607 0.8239 0.3301 0.048 Uiso 0.50 1 calc A 1 R .
H47B H 0.9428 0.8662 0.3453 0.048 Uiso 0.50 1 calc A 1 R .
N8 N 1.0000 1.0000 0.32801(11) 0.0741(11) Uani 1 3 d . . S T
C43 C 0.86520(19) 0.9143(2) 0.41572(9) 0.0343(7) Uani 0.50 1 d A 1 . .
C34 C 0.7113(2) 0.9688(3) 0.49246(11) 0.0381(10) Uani 0.50 1 d A . . .
C31 C 0.8212(2) 0.9848(2) 0.51985(8) 0.0377(7) Uani 0.50 1 d . 2 . .
C37 C 0.5790(3) 0.9770(3) 0.49336(12) 0.0599(16) Uani 0.50 1 d . . . .
H37 H 0.5342 0.9803 0.4933 0.072 Uiso 0.50 1 calc . . R .
C33 C 0.8259(2) 0.9706(2) 0.57304(8) 0.0418(8) Uani 0.50 1 d . 2 . .
H33 H 0.8021 0.9457 0.5912 0.050 Uiso 0.50 1 calc . 2 R .
C25 C 0.9456(2) 1.0225(3) 0.67551(8) 0.0489(9) Uani 0.50 1 d . 2 . .
H25A H 0.9517 1.0434 0.6960 0.059 Uiso 0.50 1 calc . 2 R .
H25B H 0.8953 0.9761 0.6748 0.059 Uiso 0.50 1 calc . 2 R .
C30 C 0.8953(3) 1.0424(2) 0.52034(10) 0.0425(9) Uani 0.50 1 d . 2 . .
H30 H 0.9194 1.0668 0.5022 0.051 Uiso 0.50 1 calc . 2 R .
C32 C 0.7866(2) 0.9460(2) 0.54613(8) 0.0404(8) Uani 0.50 1 d . 2 . .
H32 H 0.7369 0.9035 0.5457 0.048 Uiso 0.50 1 calc . 2 R .
C26 C 0.9432(3) 1.0791(3) 0.65423(9) 0.0502(9) Uani 0.50 1 d . 2 . .
H26A H 0.9183 1.1043 0.6642 0.060 Uiso 0.50 1 calc . 2 R .
H26B H 0.9954 1.1184 0.6490 0.060 Uiso 0.50 1 calc . 2 R .
C28 C 0.8998(2) 1.0314(2) 0.57369(8) 0.0393(8) Uani 0.50 1 d . 2 . .
C29 C 0.9352(3) 1.0655(3) 0.54711(13) 0.0433(9) Uani 0.50 1 d . 2 . .
H29 H 0.9867 1.1045 0.5471 0.052 Uiso 0.50 1 calc . 2 R .
C27 C 0.9379(2) 1.0623(2) 0.60255(10) 0.0446(8) Uani 0.50 1 d . 2 . .
H27 H 0.9905 1.0982 0.6027 0.054 Uiso 0.50 1 calc . 2 R .
N5 N 0.9023(2) 1.04230(19) 0.62735(7) 0.0462(7) Uani 0.50 1 d . 2 . .
C35 C 0.6474(2) 0.9146(2) 0.47730(8) 0.0408(8) Uani 0.50 1 d . . . .
H35 H 0.6490 0.8751 0.4666 0.049 Uiso 0.50 1 calc A . R .
C36 C 0.5814(2) 0.9186(3) 0.47783(9) 0.0510(10) Uani 0.50 1 d A . . .
H36 H 0.5377 0.8816 0.4676 0.061 Uiso 0.50 1 calc . . R .
C38 C 0.6417(3) 1.0292(3) 0.50859(11) 0.0547(11) Uani 0.50 1 d A . . .
H38 H 0.6396 1.0679 0.5196 0.066 Uiso 0.50 1 calc . . R .
C39 C 0.7089(3) 1.0267(3) 0.50827(13) 0.0469(11) Uani 0.50 1 d . . . .
H39 H 0.7523 1.0637 0.5186 0.056 Uiso 0.50 1 calc A . 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'
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
C18 N4 C24 116.06(15) 3_565 .
C17 N3 C19 118.26(15) . .
C11 C12 H12 119.5 . .
C11 C12 C13 121.09(16) . .
C13 C12 H12 119.5 . .
N2 C9 H9 109.8 . .
N2 C9 C4 108.46(14) . .
N2 C9 C8 109.12(15) . .
C4 C9 H9 109.8 . .
C4 C9 C8 109.94(15) . .
C8 C9 H9 109.8 . .
C12 C11 C10 119.74(16) . .
C12 C11 C16 118.75(17) . .
C16 C11 C10 121.49(16) . .
N4 C24 H24 109.3 . .
N4 C24 C19 110.32(14) . .
N4 C24 C23 109.38(14) . .
C19 C24 H24 109.3 . .
C23 C24 H24 109.3 . .
C23 C24 C19 109.24(14) . .
C3 N1 C4 118.50(16) . .
H5A C5 H5B 108.0 . .
C4 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C4 C5 C6 111.29(16) . .
C6 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
N4 C18 H18 118.3 2_665 .
N4 C18 C15 123.48(16) 2_665 .
C15 C18 H18 118.3 . .
C10 N2 C9 117.48(15) . .
C11 C10 H10 118.5 . .
N2 C10 C11 122.97(16) . .
N2 C10 H10 118.5 . .
C9 C4 H4 109.7 . .
N1 C4 C9 107.86(14) . .
N1 C4 C5 109.11(15) . .
N1 C4 H4 109.7 . .
C5 C4 C9 110.78(16) . .
C5 C4 H4 109.7 . .
C13 C14 H14 119.8 . .
C13 C14 C15 120.45(17) . .
C15 C14 H14 119.8 . .
N3 C19 C24 109.21(14) . .
N3 C19 H19 109.7 . .
N3 C19 C20 109.12(14) . .
C24 C19 H19 109.7 . .
C24 C19 C20 109.38(15) . .
C20 C19 H19 109.7 . .
N3 C17 H17 118.9 . .
N3 C17 C13 122.21(17) . .
C13 C17 H17 118.9 . .
C12 C13 C17 120.26(16) . .
C14 C13 C12 119.50(16) . .
C14 C13 C17 120.15(16) . .
C11 C16 H16 119.5 . .
C15 C16 C11 120.99(17) . .
C15 C16 H16 119.5 . .
C2 C1 H1 119.7 3_565 .
C2 C1 H1 119.7 . .
C2 C1 C2 120.59(19) 3_565 .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C7 C6 C5 110.75(17) . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H21A C21 H21B 108.0 . .
C20 C21 H21A 109.4 . .
C20 C21 H21B 109.4 . .
C22 C21 H21A 109.4 . .
C22 C21 H21B 109.4 . .
C22 C21 C20 111.14(16) . .
N1 C3 H3 119.1 . .
N1 C3 C2 121.72(18) . .
C2 C3 H3 119.1 . .
C6 C7 H7A 109.3 . .
C6 C7 H7B 109.3 . .
C6 C7 C8 111.63(17) . .
H7A C7 H7B 108.0 . .
C8 C7 H7A 109.3 . .
C8 C7 H7B 109.3 . .
C9 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C7 C8 C9 111.60(17) . .
C7 C8 H8A 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C14 C15 C18 121.74(16) . .
C16 C15 C18 119.03(16) . .
C16 C15 C14 119.19(16) . .
C41 C40 N6 119.6(4) . .
C45 C40 N6 122.0(3) . .
C45 C40 C41 118.3(4) . .
C1 C2 C1 119.41(19) 2_665 .
C1 C2 C3 119.93(18) . .
C1 C2 C3 120.32(18) 2_665 .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C22 C23 C24 110.66(15) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C19 C20 H20A 109.1 . .
C19 C20 H20B 109.1 . .
C21 C20 C19 112.29(16) . .
C21 C20 H20A 109.1 . .
C21 C20 H20B 109.1 . .
H20A C20 H20B 107.9 . .
C21 C22 C23 110.86(16) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C23 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
C43 C42 C41 120.4(4) . .
C45 C44 H44 119.6 . .
C45 C44 C43 120.9(3) . .
C43 C44 H44 119.6 . .
N7 C46 H46 118.5 . .
N7 C46 C43 123.0(3) . .
C43 C46 H46 118.5 . .
C40 N6 C34 122.2(3) . .
C40 N6 C31 120.4(3) . .
C34 N6 C31 117.0(3) . .
C40 C41 H41 119.7 . .
C42 C41 C40 120.6(4) . .
C42 C41 H41 119.7 . .
C46 N7 C47 118.5(3) . .
C40 C45 H45 119.5 . .
C44 C45 C40 120.9(3) . .
C44 C45 H45 119.5 . .
H48A C48 H48B 109.2 . .
C47 C48 H48A 111.2 . .
C47 C48 H48B 111.2 . .
C47 C48 N8 102.6(3) . .
N8 C48 H48A 111.2 . .
N8 C48 H48B 111.2 . .
N7 C47 C48 110.6(3) . .
N7 C47 H47A 109.5 . .
N7 C47 H47B 109.5 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 108.1 . .
C48 N8 C48 103.9(2) 2_765 3_675
C48 N8 C48 103.9(2) 2_765 .
C48 N8 C48 103.9(2) 3_675 .
C25 N8 C48 144.0(4) 6_556 3_675
C25 N8 C48 144.0(4) 5_766 .
C25 N8 C48 43.4(2) 4_676 .
C25 N8 C48 77.2(2) 6_556 .
C25 N8 C48 77.2(2) 4_676 3_675
C25 N8 C48 77.2(2) 5_766 2_765
C25 N8 C48 144.0(4) 4_676 2_765
C25 N8 C48 43.4(2) 5_766 3_675
C25 N8 C48 43.4(2) 6_556 2_765
C25 N8 C25 118.77(10) 5_766 4_676
C25 N8 C25 118.77(10) 5_766 6_556
C25 N8 C25 118.77(10) 4_676 6_556
C42 C43 C44 118.8(4) . .
C42 C43 C46 120.4(3) . .
C44 C43 C46 120.9(3) . .
C35 C34 N6 120.1(4) . .
C35 C34 C39 120.2(3) . .
C39 C34 N6 119.6(3) . .
N6 C31 N6 63.9(3) 4_676 .
N6 C31 C30 80.0(3) 4_676 .
N6 C31 C32 127.9(3) 4_676 .
C30 C31 N6 120.9(3) . .
C30 C31 C32 120.0(3) . .
C32 C31 N6 119.0(3) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C38 C37 C36 119.4(4) . .
C32 C33 H33 119.6 . .
C32 C33 C28 120.7(3) . .
C28 C33 H33 119.6 . .
N8 C25 H25A 107.1 4_676 .
N8 C25 H25B 107.1 4_676 .
N8 C25 C26 120.7(4) 4_676 .
H25A C25 H25B 106.8 . .
C26 C25 H25A 107.1 . .
C26 C25 H25B 107.1 . .
C31 C30 H30 119.6 . .
C31 C30 C29 120.7(4) . .
C29 C30 H30 119.6 . .
C31 C32 H32 120.5 . .
C33 C32 C31 119.0(3) . .
C33 C32 H32 120.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
N5 C26 C25 110.9(3) . .
N5 C26 H26A 109.5 . .
N5 C26 H26B 109.5 . .
C33 C28 C27 120.2(3) . .
C29 C28 C33 119.3(4) . .
C29 C28 C27 120.3(4) . .
C30 C29 H29 120.1 . .
C28 C29 C30 119.9(4) . .
C28 C29 H29 120.1 . .
C28 C27 H27 119.0 . .
N5 C27 C28 122.0(4) . .
N5 C27 H27 119.0 . .
C27 N5 C26 118.0(4) . .
C34 C35 H35 120.2 . .
C34 C35 C38 80.2(3) . 4_676
C36 C35 C34 119.6(4) . .
C36 C35 H35 120.2 . .
C36 C35 C38 39.5(3) . 4_676
C38 C35 H35 159.6 4_676 .
C37 C36 H36 119.8 . .
C35 C36 C37 120.4(5) . .
C35 C36 H36 119.8 . .
C37 C38 H38 119.4 . .
C37 C38 C39 121.3(5) . .
C39 C38 H38 119.4 . .
C34 C39 C36 154.6(4) . 4_676
C34 C39 C38 119.0(4) . .
C34 C39 H39 120.5 . .
C36 C39 H39 84.9 4_676 .
C38 C39 C36 35.6(3) . 4_676
C38 C39 H39 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4 C24 1.463(2) .
N4 C18 1.257(2) 3_565
N3 C19 1.459(2) .
N3 C17 1.261(2) .
C12 H12 0.9500 .
C12 C11 1.379(3) .
C12 C13 1.398(2) .
C9 H9 1.0000 .
C9 N2 1.463(2) .
C9 C4 1.528(3) .
C9 C8 1.529(2) .
C11 C10 1.475(3) .
C11 C16 1.406(3) .
C24 H24 1.0000 .
C24 C19 1.530(3) .
C24 C23 1.529(2) .
N1 C4 1.459(2) .
N1 C3 1.261(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C4 1.524(3) .
C5 C6 1.530(3) .
C18 N4 1.257(2) 2_665
C18 H18 0.9500 .
C18 C15 1.480(2) .
N2 C10 1.267(2) .
C10 H10 0.9500 .
C4 H4 1.0000 .
C14 H14 0.9500 .
C14 C13 1.388(3) .
C14 C15 1.397(3) .
C19 H19 1.0000 .
C19 C20 1.530(3) .
C17 H17 0.9500 .
C17 C13 1.478(2) .
C16 H16 0.9500 .
C16 C15 1.389(3) .
C1 H1 0.9500 .
C1 C2 1.412(3) .
C1 C2 1.375(3) 3_565
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.512(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C20 1.526(3) .
C21 C22 1.521(3) .
C3 H3 0.9500 .
C3 C2 1.472(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.528(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C40 N6 1.411(4) .
C40 C41 1.401(6) .
C40 C45 1.396(5) .
C2 C1 1.375(3) 2_665
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C22 1.529(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C42 H42 0.9500 .
C42 C41 1.396(6) .
C42 C43 1.380(5) .
C44 H44 0.9500 .
C44 C45 1.368(5) .
C44 C43 1.407(5) .
C46 H46 0.9500 .
C46 N7 1.259(5) .
C46 C43 1.475(5) .
N6 C34 1.423(5) .
N6 C31 1.427(4) .
C41 H41 0.9500 .
N7 C47 1.446(4) .
C45 H45 0.9500 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C47 1.520(5) .
C48 N8 1.561(4) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
N8 C48 1.561(4) 3_675
N8 C48 1.561(4) 2_765
N8 C25 1.405(4) 5_766
N8 C25 1.405(4) 4_676
N8 C25 1.405(4) 6_556
C34 C35 1.392(6) .
C34 C39 1.397(5) .
C31 N6 1.252(5) 4_676
C31 C30 1.375(6) .
C31 C32 1.395(5) .
C37 H37 0.9500 .
C37 C36 1.400(7) .
C37 C38 1.369(6) .
C33 H33 0.9500 .
C33 C32 1.392(5) .
C33 C28 1.395(5) .
C25 N8 1.405(4) 4_676
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.517(6) .
C30 H30 0.9500 .
C30 C29 1.390(6) .
C32 H32 0.9500 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 N5 1.440(5) .
C28 C29 1.383(7) .
C28 C27 1.474(5) .
C29 H29 0.9500 .
C27 H27 0.9500 .
C27 N5 1.275(6) .
C35 H35 0.9500 .
C35 C36 1.391(5) .
C35 C38 1.743(7) 4_676
C36 H36 0.9500 .
C38 H38 0.9500 .
C38 C39 1.397(7) .
C39 C36 1.889(7) 4_676
C39 H39 0.9500 .
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
N4 C24 C19 N3 -61.00(17) . . . .
N4 C24 C19 C20 179.64(14) . . . .
N4 C24 C23 C22 178.70(15) . . . .
N4 C18 C15 C14 3.9(3) 2_665 . . .
N4 C18 C15 C16 -173.74(17) 2_665 . . .
N3 C19 C20 C21 -176.38(16) . . . .
N3 C17 C13 C12 5.7(3) . . . .
N3 C17 C13 C14 -171.01(18) . . . .
C12 C11 C10 N2 -168.01(17) . . . .
C12 C11 C16 C15 0.0(3) . . . .
C9 N2 C10 C11 179.48(15) . . . .
C11 C12 C13 C14 2.0(3) . . . .
C11 C12 C13 C17 -174.68(16) . . . .
C11 C16 C15 C18 178.61(16) . . . .
C11 C16 C15 C14 0.9(3) . . . .
C24 C19 C20 C21 -57.0(2) . . . .
C24 C23 C22 C21 57.5(2) . . . .
N1 C3 C2 C1 -161.8(2) . . . 2_665
N1 C3 C2 C1 11.5(3) . . . .
C5 C6 C7 C8 -54.7(2) . . . .
C18 N4 C24 C19 120.02(17) 3_565 . . .
C18 N4 C24 C23 -119.81(17) 3_565 . . .
N2 C9 C4 N1 -64.51(18) . . . .
N2 C9 C4 C5 176.13(14) . . . .
N2 C9 C8 C7 -174.82(15) . . . .
C10 C11 C16 C15 -178.24(16) . . . .
C4 C9 N2 C10 115.29(17) . . . .
C4 C9 C8 C7 -56.0(2) . . . .
C4 N1 C3 C2 179.13(18) . . . .
C4 C5 C6 C7 55.8(2) . . . .
C19 N3 C17 C13 178.23(15) . . . .
C19 C24 C23 C22 -60.46(19) . . . .
C17 N3 C19 C24 115.28(18) . . . .
C17 N3 C19 C20 -125.21(18) . . . .
C13 C12 C11 C10 176.79(16) . . . .
C13 C12 C11 C16 -1.5(3) . . . .
C13 C14 C15 C18 -178.02(16) . . . .
C13 C14 C15 C16 -0.4(3) . . . .
C16 C11 C10 N2 10.2(3) . . . .
C6 C5 C4 C9 -57.3(2) . . . .
C6 C5 C4 N1 -175.90(16) . . . .
C6 C7 C8 C9 55.5(2) . . . .
C3 N1 C4 C9 113.17(19) . . . .
C3 N1 C4 C5 -126.4(2) . . . .
C8 C9 N2 C10 -124.96(17) . . . .
C8 C9 C4 N1 176.25(15) . . . .
C8 C9 C4 C5 56.9(2) . . . .
C15 C14 C13 C12 -1.1(3) . . . .
C15 C14 C13 C17 175.65(16) . . . .
C40 N6 C34 C35 44.6(6) . . . .
C40 N6 C34 C39 -137.4(4) . . . .
C40 N6 C31 N6 110.9(4) . . . 4_676
C40 N6 C31 C30 52.2(5) . . . .
C40 N6 C31 C32 -128.4(4) . . . .
C2 C1 C2 C1 0.0(4) 3_565 . . 2_665
C2 C1 C2 C3 -173.31(15) 3_565 . . .
C23 C24 C19 N3 178.74(14) . . . .
C23 C24 C19 C20 59.38(18) . . . .
C20 C21 C22 C23 -53.7(2) . . . .
C22 C21 C20 C19 54.2(2) . . . .
C46 N7 C47 C48 -129.5(3) . . . .
N6 C40 C41 C42 -180.0(3) . . . .
N6 C40 C45 C44 -178.4(3) . . . .
N6 C34 C35 C36 178.3(4) . . . .
N6 C34 C35 C38 179.3(4) . . . 4_676
N6 C34 C39 C36 180(100) . . . 4_676
N6 C34 C39 C38 -178.0(5) . . . .
N6 C31 C30 C29 176.0(4) . . . .
N6 C31 C30 C29 124.8(4) 4_676 . . .
N6 C31 C32 C33 -96.1(5) 4_676 . . .
N6 C31 C32 C33 -174.2(3) . . . .
C41 C40 N6 C34 -160.4(4) . . . .
C41 C40 N6 C31 26.7(5) . . . .
C41 C40 C45 C44 3.5(5) . . . .
C41 C42 C43 C44 2.0(5) . . . .
C41 C42 C43 C46 -177.4(3) . . . .
N7 C46 C43 C42 174.3(3) . . . .
N7 C46 C43 C44 -5.2(5) . . . .
C45 C40 N6 C34 21.4(5) . . . .
C45 C40 N6 C31 -151.4(3) . . . .
C45 C40 C41 C42 -1.8(6) . . . .
C45 C44 C43 C42 -0.3(5) . . . .
C45 C44 C43 C46 179.1(3) . . . .
C47 C48 N8 C48 102.7(4) . . . 2_765
C47 C48 N8 C48 -148.8(3) . . . 3_675
C47 C48 N8 C25 -170.0(4) . . . 5_766
C47 C48 N8 C25 -95.3(4) . . . 4_676
C47 C48 N8 C25 68.2(3) . . . 6_556
N8 C48 C47 N7 69.1(3) . . . .
N8 C25 C26 N5 82.9(5) 4_676 . . .
C43 C42 C41 C40 -0.9(6) . . . .
C43 C44 C45 C40 -2.5(5) . . . .
C43 C46 N7 C47 -178.4(3) . . . .
C34 N6 C31 N6 -62.3(3) . . . 4_676
C34 N6 C31 C30 -121.0(4) . . . .
C34 N6 C31 C32 58.4(5) . . . .
C34 C35 C36 C37 0.4(6) . . . .
C31 N6 C34 C35 -142.4(4) . . . .
C31 N6 C34 C39 35.6(5) . . . .
C31 C30 C29 C28 -1.5(6) . . . .
C37 C38 C39 C34 -1.1(6) . . . .
C37 C38 C39 C36 177.4(7) . . . 4_676
C33 C28 C29 C30 4.4(6) . . . .
C33 C28 C27 N5 -9.7(6) . . . .
C25 C26 N5 C27 -118.3(4) . . . .
C30 C31 C32 C33 5.3(5) . . . .
C32 C31 C30 C29 -3.4(6) . . . .
C32 C33 C28 C29 -2.5(6) . . . .
C32 C33 C28 C27 173.2(3) . . . .
C28 C33 C32 C31 -2.3(6) . . . .
C28 C27 N5 C26 -176.1(4) . . . .
C29 C28 C27 N5 166.0(4) . . . .
C27 C28 C29 C30 -171.3(4) . . . .
C35 C34 C39 C36 -2.1(9) . . . 4_676
C35 C34 C39 C38 0.0(6) . . . .
C36 C37 C38 C39 1.8(7) . . . .
C38 C37 C36 C35 -1.4(7) . . . .
C38 C35 C36 C37 -1.1(4) 4_676 . . .
C39 C34 C35 C36 0.3(6) . . . .
C39 C34 C35 C38 1.3(4) . . . 4_676
