#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:18:45 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/83/7128359.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_7128359
loop_
_publ_author_name
'He, Donglin'
'Clowes, Rob'
'Little, Marc A.'
'Liu, Ming'
'Cooper, Andrew I.'
_publ_section_title
;
 Creating porosity in a trianglimine macrocycle by heterochiral pairing.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6141
_journal_page_last               6144
_journal_paper_doi               10.1039/d1cc01650d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C42 H48 N6'
_chemical_formula_sum            'C42 H48 N6'
_chemical_formula_weight         636.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-27 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.230(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.7909(8)
_cell_length_b                   14.7339(4)
_cell_length_c                   22.7185(8)
_cell_measurement_reflns_used    14662
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.9640
_cell_measurement_theta_min      2.1980
_cell_volume                     8139.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  25.00   1.00   20.00    --  -10.00 -68.00   0.00  125
  2  ω   -100.00  25.00   1.00   20.00    --  -10.00 -68.00 120.00  125
  3  ω   -100.00  25.00   1.00   20.00    --  -10.00 -68.00 240.00  125
  4  ω   -100.00  25.00   1.00   20.00    --  -10.00 -30.00  90.00  125
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0285835000
_diffrn_orient_matrix_UB_12      0.0002857000
_diffrn_orient_matrix_UB_13      -0.0122316000
_diffrn_orient_matrix_UB_21      0.0057383000
_diffrn_orient_matrix_UB_22      -0.0036810000
_diffrn_orient_matrix_UB_23      -0.0293120000
_diffrn_orient_matrix_UB_31      -0.0006018000
_diffrn_orient_matrix_UB_32      -0.0480209000
_diffrn_orient_matrix_UB_33      0.0020653000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52053
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.616
_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
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0628
_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)+(0.0617P)²+6.8642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5734
_reflns_number_total             8312
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01650d2.cif
_cod_data_source_block           1-rac_100K_publ
_cod_depositor_comments
'Adding full bibliography for 7128359--7128364.cif.'
_cod_database_code               7128359
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C48H120N6
_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_max   0.993
_shelx_estimated_absorpt_t_min   0.982
_reflns_odcompleteness_completeness 99.94
_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
2.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C15(H15), C16(H16), C29(H29), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C21(H21), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C35(H35), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.785
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
N1 N 0.02950(7) 0.28760(11) 0.19285(8) 0.0336(4) Uani 1 1 d . . . . .
N2 N 0.07368(7) 0.10925(12) 0.17124(8) 0.0349(4) Uani 1 1 d . . . . .
N3 N 0.29590(7) -0.07887(11) 0.31326(8) 0.0347(4) Uani 1 1 d . . . . .
N4 N 0.37616(7) 0.02973(11) 0.39109(8) 0.0361(4) Uani 1 1 d . . . . .
N5 N 0.31144(7) 0.43514(11) 0.44791(8) 0.0343(4) Uani 1 1 d . . . . .
N6 N 0.21006(7) 0.50974(11) 0.37427(7) 0.0326(4) Uani 1 1 d . . . . .
C1 C 0.35834(8) 0.66169(14) 0.39587(10) 0.0371(5) Uani 1 1 d . . . . .
H1A H 0.390630 0.699281 0.413229 0.045 Uiso 1 1 calc R . . . .
H1B H 0.360315 0.647975 0.353680 0.045 Uiso 1 1 calc R . . . .
C2 C 0.30582(8) 0.71393(14) 0.39782(10) 0.0386(5) Uani 1 1 d . . . . .
H2A H 0.305053 0.770564 0.374222 0.046 Uiso 1 1 calc R . . . .
H2B H 0.304750 0.730541 0.439804 0.046 Uiso 1 1 calc R . . . .
C3 C 0.25589(8) 0.65572(14) 0.37202(10) 0.0359(5) Uani 1 1 d . . . . .
H3A H 0.255746 0.643275 0.329167 0.043 Uiso 1 1 calc R . . . .
H3B H 0.221940 0.689728 0.374411 0.043 Uiso 1 1 calc R . . . .
C4 C 0.25589(8) 0.56553(13) 0.40563(9) 0.0315(5) Uani 1 1 d . . . . .
H4 H 0.250764 0.577633 0.447508 0.038 Uiso 1 1 calc R . . . .
C5 C 0.30978(8) 0.51355(13) 0.40769(9) 0.0319(5) Uani 1 1 d . . . . .
H5 H 0.311678 0.491857 0.366436 0.038 Uiso 1 1 calc R . . . .
C6 C 0.35955(8) 0.57327(14) 0.43126(10) 0.0361(5) Uani 1 1 d . . . . .
H6A H 0.393539 0.539443 0.428776 0.043 Uiso 1 1 calc R . . . .
H6B H 0.360411 0.587597 0.474010 0.043 Uiso 1 1 calc R . . . .
C7 C 0.17053(8) 0.49491(13) 0.40052(9) 0.0309(5) Uani 1 1 d . . . . .
H7 H 0.172404 0.517556 0.440024 0.037 Uiso 1 1 calc R . . . .
C8 C 0.12139(8) 0.44331(13) 0.37154(9) 0.0290(4) Uani 1 1 d . . . . .
C9 C 0.12002(8) 0.40152(13) 0.31611(9) 0.0300(5) Uani 1 1 d . . . . .
H9 H 0.151910 0.403002 0.298740 0.036 Uiso 1 1 calc R . . . .
C10 C 0.07297(8) 0.35771(13) 0.28569(9) 0.0295(4) Uani 1 1 d . . . . .
C11 C 0.02639(8) 0.35445(14) 0.31251(10) 0.0356(5) Uani 1 1 d . . . . .
H11 H -0.006150 0.325186 0.292352 0.043 Uiso 1 1 calc R . . . .
C12 C 0.02781(9) 0.39351(15) 0.36784(10) 0.0409(5) Uani 1 1 d . . . . .
H12 H -0.003576 0.390196 0.385974 0.049 Uiso 1 1 calc R . . . .
C13 C 0.07517(9) 0.43803(15) 0.39748(10) 0.0375(5) Uani 1 1 d . . . . .
H13 H 0.075744 0.464848 0.435627 0.045 Uiso 1 1 calc R . . . .
C14 C 0.07236(8) 0.32019(13) 0.22586(9) 0.0311(5) Uani 1 1 d . . . . .
H14 H 0.105643 0.320235 0.211042 0.037 Uiso 1 1 calc R . . . .
C15 C 0.03417(8) 0.25548(14) 0.13324(9) 0.0343(5) Uani 1 1 d . . . . .
H15 H 0.071408 0.271509 0.125642 0.041 Uiso 1 1 calc R . . . .
C16 C 0.02730(8) 0.15178(14) 0.13044(9) 0.0328(5) Uani 1 1 d . . . . .
H16 H -0.007913 0.134710 0.142819 0.039 Uiso 1 1 calc R . . . .
C17 C 0.02657(9) 0.11786(15) 0.06674(10) 0.0395(5) Uani 1 1 d . . . . .
H17A H 0.062979 0.128844 0.056316 0.047 Uiso 1 1 calc R . . . .
H17B H 0.019787 0.051604 0.065047 0.047 Uiso 1 1 calc R . . . .
C18 C -0.01764(9) 0.16514(16) 0.02095(10) 0.0439(6) Uani 1 1 d . . . . .
H18A H -0.016286 0.142617 -0.019797 0.053 Uiso 1 1 calc R . . . .
H18B H -0.054354 0.150613 0.029466 0.053 Uiso 1 1 calc R . . . .
C19 C -0.00914(10) 0.26754(17) 0.02321(10) 0.0468(6) Uani 1 1 d . . . . .
H19A H -0.038849 0.297394 -0.005751 0.056 Uiso 1 1 calc R . . . .
H19B H 0.026406 0.282598 0.011901 0.056 Uiso 1 1 calc R . . . .
C20 C -0.00947(9) 0.30212(15) 0.08639(10) 0.0414(5) Uani 1 1 d . . . . .
H20A H -0.046164 0.291269 0.096099 0.050 Uiso 1 1 calc R . . . .
H20B H -0.002755 0.368392 0.087842 0.050 Uiso 1 1 calc R . . . .
C21 C 0.06276(8) 0.05959(15) 0.21303(9) 0.0345(5) Uani 1 1 d . . . . .
H21 H 0.025561 0.054542 0.217487 0.041 Uiso 1 1 calc R . . . .
C22 C 0.10537(8) 0.00921(15) 0.25511(9) 0.0350(5) Uani 1 1 d . . . . .
C23 C 0.08961(9) -0.05283(18) 0.29474(11) 0.0476(6) Uani 1 1 d . . . . .
H23 H 0.051833 -0.059675 0.296399 0.057 Uiso 1 1 calc R . . . .
C24 C 0.12905(10) -0.10490(19) 0.33198(12) 0.0557(7) Uani 1 1 d . . . . .
H24 H 0.118098 -0.146738 0.359229 0.067 Uiso 1 1 calc R . . . .
C25 C 0.18416(9) -0.09603(17) 0.32948(11) 0.0477(6) Uani 1 1 d . . . . .
H25 H 0.210759 -0.132502 0.354592 0.057 Uiso 1 1 calc R . . . .
C26 C 0.20088(8) -0.03377(14) 0.29027(9) 0.0334(5) Uani 1 1 d . . . . .
C27 C 0.16122(8) 0.01884(14) 0.25394(9) 0.0321(5) Uani 1 1 d . . . . .
H27 H 0.172324 0.062249 0.227757 0.038 Uiso 1 1 calc R . . . .
C28 C 0.25930(8) -0.02598(14) 0.28563(9) 0.0322(5) Uani 1 1 d . . . . .
H28 H 0.269783 0.020365 0.261035 0.039 Uiso 1 1 calc R . . . .
C29 C 0.35225(8) -0.06791(14) 0.30420(10) 0.0329(5) Uani 1 1 d . . . . .
H29 H 0.354272 -0.012436 0.279358 0.039 Uiso 1 1 calc R . . . .
C30 C 0.36870(8) -0.15094(14) 0.27075(10) 0.0362(5) Uani 1 1 d . . . . .
H30A H 0.363091 -0.206794 0.293025 0.043 Uiso 1 1 calc R . . . .
H30B H 0.344808 -0.154588 0.230467 0.043 Uiso 1 1 calc R . . . .
C31 C 0.42855(9) -0.14530(15) 0.26421(10) 0.0399(5) Uani 1 1 d . . . . .
H31A H 0.438390 -0.200675 0.243984 0.048 Uiso 1 1 calc R . . . .
H31B H 0.433516 -0.092395 0.238930 0.048 Uiso 1 1 calc R . . . .
C32 C 0.46640(8) -0.13599(14) 0.32519(11) 0.0399(5) Uani 1 1 d . . . . .
H32A H 0.504926 -0.130242 0.319785 0.048 Uiso 1 1 calc R . . . .
H32B H 0.463684 -0.191169 0.349307 0.048 Uiso 1 1 calc R . . . .
C33 C 0.45094(8) -0.05265(14) 0.35861(11) 0.0402(5) Uani 1 1 d . . . . .
H33A H 0.457436 0.002930 0.336510 0.048 Uiso 1 1 calc R . . . .
H33B H 0.474770 -0.049846 0.398961 0.048 Uiso 1 1 calc R . . . .
C34 C 0.39047(8) -0.05571(13) 0.36504(10) 0.0333(5) Uani 1 1 d . . . . .
H34 H 0.385018 -0.107129 0.392010 0.040 Uiso 1 1 calc R . . . .
C35 C 0.36081(9) 0.02820(14) 0.44082(11) 0.0389(5) Uani 1 1 d . . . . .
H35 H 0.359471 -0.028254 0.460691 0.047 Uiso 1 1 calc R . . . .
C36 C 0.34482(9) 0.11199(14) 0.46914(10) 0.0387(5) Uani 1 1 d . . . . .
C37 C 0.33682(8) 0.19288(13) 0.43664(10) 0.0337(5) Uani 1 1 d . . . . .
H37 H 0.340313 0.192961 0.395739 0.040 Uiso 1 1 calc R . . . .
C38 C 0.32386(8) 0.27331(13) 0.46267(10) 0.0335(5) Uani 1 1 d . . . . .
C39 C 0.31761(10) 0.27235(15) 0.52251(10) 0.0428(6) Uani 1 1 d . . . . .
H39 H 0.308484 0.326687 0.540846 0.051 Uiso 1 1 calc R . . . .
C40 C 0.32469(12) 0.19256(16) 0.55503(12) 0.0543(7) Uani 1 1 d . . . . .
H40 H 0.320258 0.192190 0.595634 0.065 Uiso 1 1 calc R . . . .
C41 C 0.33832(11) 0.11245(16) 0.52849(12) 0.0511(6) Uani 1 1 d . . . . .
H41 H 0.343177 0.057895 0.551197 0.061 Uiso 1 1 calc R . . . .
C42 C 0.31826(8) 0.35722(13) 0.42652(10) 0.0325(5) Uani 1 1 d . . . . .
H42 H 0.319836 0.352767 0.385171 0.039 Uiso 1 1 calc 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
_geom_angle_publ_flag
C14 N1 C15 117.53(17) . . ?
C21 N2 C16 117.59(17) . . ?
C28 N3 C29 118.36(17) . . ?
C35 N4 C34 119.09(17) . . ?
C42 N5 C5 117.54(17) . . ?
C7 N6 C4 117.78(17) . . ?
C2 C1 C6 110.20(17) . . ?
C1 C2 C3 109.84(17) . . ?
C2 C3 C4 112.00(17) . . ?
N6 C4 C3 108.57(16) . . ?
N6 C4 C5 108.81(16) . . ?
C3 C4 C5 111.34(16) . . ?
N5 C5 C4 109.31(16) . . ?
N5 C5 C6 108.22(16) . . ?
C6 C5 C4 111.30(16) . . ?
C5 C6 C1 112.05(17) . . ?
N6 C7 C8 121.83(18) . . ?
C9 C8 C7 120.12(17) . . ?
C13 C8 C7 121.10(18) . . ?
C13 C8 C9 118.75(18) . . ?
C10 C9 C8 121.51(18) . . ?
C9 C10 C11 118.64(18) . . ?
C9 C10 C14 119.45(17) . . ?
C11 C10 C14 121.85(18) . . ?
C12 C11 C10 120.25(19) . . ?
C11 C12 C13 120.38(19) . . ?
C8 C13 C12 120.44(19) . . ?
N1 C14 C10 123.18(18) . . ?
N1 C15 C16 109.41(17) . . ?
N1 C15 C20 109.13(17) . . ?
C20 C15 C16 111.17(17) . . ?
N2 C16 C15 109.33(16) . . ?
N2 C16 C17 108.75(16) . . ?
C17 C16 C15 110.19(17) . . ?
C18 C17 C16 111.78(17) . . ?
C19 C18 C17 110.68(18) . . ?
C18 C19 C20 109.69(19) . . ?
C19 C20 C15 111.92(18) . . ?
N2 C21 C22 122.92(18) . . ?
C23 C22 C21 119.53(18) . . ?
C23 C22 C27 118.90(19) . . ?
C27 C22 C21 121.49(19) . . ?
C22 C23 C24 120.2(2) . . ?
C25 C24 C23 120.3(2) . . ?
C24 C25 C26 120.4(2) . . ?
C25 C26 C28 120.90(19) . . ?
C27 C26 C25 118.79(19) . . ?
C27 C26 C28 120.28(18) . . ?
C26 C27 C22 121.39(19) . . ?
N3 C28 C26 122.33(19) . . ?
N3 C29 C30 109.57(16) . . ?
N3 C29 C34 109.11(16) . . ?
C34 C29 C30 111.34(16) . . ?
C31 C30 C29 111.25(17) . . ?
C32 C31 C30 110.88(18) . . ?
C31 C32 C33 110.76(18) . . ?
C32 C33 C34 111.54(17) . . ?
N4 C34 C29 108.11(16) . . ?
N4 C34 C33 109.35(16) . . ?
C29 C34 C33 111.27(17) . . ?
N4 C35 C36 121.82(19) . . ?
C37 C36 C35 120.3(2) . . ?
C41 C36 C35 121.1(2) . . ?
C41 C36 C37 118.6(2) . . ?
C38 C37 C36 121.6(2) . . ?
C37 C38 C39 118.93(19) . . ?
C37 C38 C42 118.83(19) . . ?
C39 C38 C42 122.24(18) . . ?
C40 C39 C38 120.1(2) . . ?
C39 C40 C41 120.3(2) . . ?
C36 C41 C40 120.5(2) . . ?
N5 C42 C38 123.31(19) . . ?
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
N1 C14 1.269(2) . ?
N1 C15 1.460(3) . ?
N2 C16 1.469(3) . ?
N2 C21 1.269(3) . ?
N3 C28 1.266(3) . ?
N3 C29 1.460(2) . ?
N4 C34 1.464(2) . ?
N4 C35 1.261(3) . ?
N5 C5 1.469(3) . ?
N5 C42 1.271(2) . ?
N6 C4 1.469(2) . ?
N6 C7 1.262(2) . ?
C1 C2 1.521(3) . ?
C1 C6 1.528(3) . ?
C2 C3 1.526(3) . ?
C3 C4 1.533(3) . ?
C4 C5 1.533(3) . ?
C5 C6 1.525(3) . ?
C7 C8 1.478(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.389(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.408(3) . ?
C10 C14 1.465(3) . ?
C11 C12 1.377(3) . ?
C12 C13 1.398(3) . ?
C15 C16 1.537(3) . ?
C15 C20 1.525(3) . ?
C16 C17 1.528(3) . ?
C17 C18 1.525(3) . ?
C18 C19 1.523(3) . ?
C19 C20 1.525(3) . ?
C21 C22 1.479(3) . ?
C22 C23 1.391(3) . ?
C22 C27 1.397(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.385(3) . ?
C25 C26 1.397(3) . ?
C26 C27 1.390(3) . ?
C26 C28 1.477(3) . ?
C29 C30 1.537(3) . ?
C29 C34 1.526(3) . ?
C30 C31 1.522(3) . ?
C31 C32 1.521(3) . ?
C32 C33 1.531(3) . ?
C33 C34 1.535(3) . ?
C35 C36 1.481(3) . ?
C36 C37 1.396(3) . ?
C36 C41 1.389(3) . ?
C37 C38 1.390(3) . ?
C38 C39 1.398(3) . ?
C38 C42 1.476(3) . ?
C39 C40 1.381(3) . ?
C40 C41 1.397(3) . ?
