##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################
data_1
_audit_creation_method     'SHELXL-2017/1'
_journal_date_recd_electronic     2017-12-15
_journal_date_accepted     2018-01-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2018
_journal_volume     74
_journal_issue      2
_journal_page_first     167
_journal_page_last     171
_journal_paper_category     GO
_journal_paper_doi     10.1107/S2056989018000725
_journal_coeditor_code     WM5431
_publ_contact_author_name     'Ruediger Beckhaus'
_publ_contact_author_address
;
Institut fuer Chemie, Fakultaet fuer Mathematik und Naturwissenschaften,
Carl von Ossietzky Universitaet Oldenburg, 26129 Oldenburg,
Germany
;
_publ_contact_author_email     'ruediger.beckhaus@uni-oldenburg.de'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Crystal structures of
2,3,8,9,14,15-hexamethyl-5,6,11,12,17,18-hexaazatrinaphthylene and
2,3,8,9,14,15-hexaphenyl-5,6,11,12,17,18-hexazatrinaphthylene dichloromethane
disolvate
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Fangmann, Pia' .
;
Institut für Chemie
Fakultät für Mathematik und Naturwissenschaften
Carl von Ossietzky Universit t Oldenburg
26129 Oldenburg
Germany
;
    'Schmidtmann, Marc' .
;
Institut für Chemie
Fakultät für Mathematik und Naturwissenschaften
Carl von Ossietzky Universit t Oldenburg
26129 Oldenburg
Germany
;
    'Beckhaus, Rüdiger' .
;
Institut für Chemie
Fakultät für Mathematik und Naturwissenschaften
Carl von Ossietzky Universit t Oldenburg
26129 Oldenburg
Germany
;
_publ_section_synopsis
;
2,3,8,9,14,15-Hexamethyl- and
2,3,8,9,14,15-hexaphenyl-5,6,11,12,17,18-hexazatrinaphthylene (HATNMe₆ and
HATNPh₆) are derivatives of hexaazatrinaphthylene (HATN). In the crystal
structures of the two compounds, pronounced π--π stacking dominates the
packing.
;
_chemical_name_systematic
;
2,3,8,9,14,15-Hexamethyl-5,6,11,12,17,18-hexaazatrinaphthylene
;
_chemical_name_common     ?
_chemical_formula_moiety     'C30 H24 N6'
_chemical_formula_sum     'C30 H24 N6'
_chemical_formula_iupac     'C30 H24 N6'
_chemical_formula_weight     468.55
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt     'P b c n'
_space_group_name_Hall     '-P 2n 2ab'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, -y+1/2, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y, -z+1/2'
    '-x, -y, -z'
    'x-1/2, y-1/2, -z-1/2'
    '-x-1/2, y-1/2, z'
    'x, -y, z-1/2'
_cell_length_a     11.6178(8)
_cell_length_b     15.7762(8)
_cell_length_c     12.8621(7)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     2357.4(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5493
_cell_measurement_theta_min     2.25
_cell_measurement_theta_max     26.15
_cell_measurement_temperature     153(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.500
_exptl_crystal_size_mid     0.380
_exptl_crystal_size_min     0.250
_exptl_crystal_density_diffrn     1.320
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     984
_exptl_absorpt_coefficient_mu     0.081
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_shelx_estimated_absorpt_T_min     0.961
_shelx_estimated_absorpt_T_max     0.980
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     153(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Stoe IPDS'
_diffrn_measurement_method     'φ scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     23121
_diffrn_reflns_av_R_equivalents     0.0573
_diffrn_reflns_theta_min     2.582
_diffrn_reflns_theta_max     26.194
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     16
_refine_special_details     ?
_reflns_number_total     2361
_reflns_number_gt     1286
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0670
_refine_ls_R_factor_gt     0.0315
_refine_ls_wR_factor_gt     0.0739
_refine_ls_wR_factor_ref     0.0801
_refine_ls_goodness_of_fit_ref     0.746
_refine_ls_restrained_S_all     0.746
_refine_ls_number_reflns     2361
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.157
_refine_diff_density_min     -0.145
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
_computing_data_collection
;
IPDS (Stoe, 1999)
;
_computing_cell_refinement
;
IPDS (Stoe, 1999)
;
_computing_data_reduction
;
X-RED (Stoe, 2002)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2017/1 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1 0.56074(10) 0.64519(8) 0.34566(8) 0.0255(3) Uani d 1 . .
    N N2 0.62730(10) 0.49478(7) 0.43437(8) 0.0265(3) Uani d 1 . .
    N N3 0.56076(10) 0.34059(8) 0.33894(7) 0.0252(3) Uani d 1 . .
    C C1 0.53175(13) 0.57382(8) 0.29813(10) 0.0226(3) Uani d 1 . .
    C C2 0.56581(11) 0.49314(9) 0.34649(9) 0.0225(3) Uani d 1 . .
    C C3 0.53343(12) 0.41546(9) 0.29893(9) 0.0225(3) Uani d 1 . .
    C C4 0.52959(12) 0.71863(9) 0.29846(10) 0.0247(3) Uani d 1 . .
    C C5 0.55513(12) 0.79701(10) 0.34611(10) 0.0283(3) Uani d 1 . .
    H H5 0.592691 0.797343 0.411715 0.034 Uiso calc 1 . .
    C C6 0.52734(13) 0.87212(9) 0.30047(11) 0.0314(4) Uani d 1 . .
    C C7 0.55470(17) 0.95456(11) 0.35433(13) 0.0502(5) Uani d 1 . .
    H H7A 0.579276 0.943076 0.425845 0.075 Uiso calc 1 . .
    H H7B 0.485952 0.990540 0.355234 0.075 Uiso calc 1 . .
    H H7C 0.616673 0.983645 0.316924 0.075 Uiso calc 1 . .
    C C8 0.65625(12) 0.41882(9) 0.47584(10) 0.0246(3) Uani d 1 . .
    C C9 0.72310(13) 0.41486(9) 0.56818(10) 0.0288(4) Uani d 1 . .
    H H9 0.745094 0.466061 0.601600 0.035 Uiso calc 1 . .
    C C10 0.75658(12) 0.33909(9) 0.61015(10) 0.0281(3) Uani d 1 . .
    C C11 0.72339(12) 0.26111(9) 0.56134(10) 0.0266(3) Uani d 1 . .
    C C12 0.65713(13) 0.26394(9) 0.47327(10) 0.0269(3) Uani d 1 . .
    H H12 0.633497 0.212331 0.441761 0.032 Uiso calc 1 . .
    C C13 0.62308(11) 0.34154(9) 0.42814(9) 0.0238(3) Uani d 1 . .
    C C14 0.82859(14) 0.33631(11) 0.70797(11) 0.0398(4) Uani d 1 . .
    H H14A 0.846997 0.394234 0.729895 0.060 Uiso calc 1 . .
    H H14B 0.900037 0.305244 0.694236 0.060 Uiso calc 1 . .
    H H14C 0.785419 0.307648 0.763184 0.060 Uiso calc 1 . .
    C C15 0.76172(14) 0.17752(9) 0.60460(11) 0.0367(4) Uani d 1 . .
    H H15A 0.729041 0.131482 0.562831 0.055 Uiso calc 1 . .
    H H15B 0.735262 0.172194 0.676654 0.055 Uiso calc 1 . .
    H H15C 0.845931 0.174242 0.602613 0.055 Uiso calc 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1 C1 . 1.3248(17) ?
    N1 C4 . 1.3571(18) ?
    N2 C2 . 1.3374(15) ?
    N2 C8 . 1.3541(18) ?
    N3 C3 . 1.3270(17) ?
    N3 C13 . 1.3568(16) ?
    C1 C1 4_655 1.441(3) ?
    C1 C2 . 1.4709(19) ?
    C2 C3 . 1.4203(19) ?
    C3 C3 4_655 1.479(3) ?
    C4 C5 . 1.412(2) ?
    C4 C4 4_655 1.424(3) ?
    C5 C6 . 1.361(2) ?
    C5 H5 . 0.9500 ?
    C6 C6 4_655 1.445(3) ?
    C6 C7 . 1.507(2) ?
    C7 H7A . 0.9800 ?
    C7 H7B . 0.9800 ?
    C7 H7C . 0.9800 ?
    C8 C13 . 1.4181(19) ?
    C8 C9 . 1.4205(19) ?
    C9 C10 . 1.368(2) ?
    C9 H9 . 0.9500 ?
    C10 C11 . 1.434(2) ?
    C10 C14 . 1.5115(19) ?
    C11 C12 . 1.3703(19) ?
    C11 C15 . 1.4990(19) ?
    C12 C13 . 1.4115(19) ?
    C12 H12 . 0.9500 ?
    C14 H14A . 0.9800 ?
    C14 H14B . 0.9800 ?
    C14 H14C . 0.9800 ?
    C15 H15A . 0.9800 ?
    C15 H15B . 0.9800 ?
    C15 H15C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C1 N1 C4 . . 116.83(11) ?
    C2 N2 C8 . . 116.65(12) ?
    C3 N3 C13 . . 116.47(12) ?
    N1 C1 C1 . 4_655 121.77(8) ?
    N1 C1 C2 . . 118.16(12) ?
    C1 C1 C2 4_655 . 120.07(7) ?
    N2 C2 C3 . . 121.48(13) ?
    N2 C2 C1 . . 118.97(13) ?
    C3 C2 C1 . . 119.55(11) ?
    N3 C3 C2 . . 122.52(12) ?
    N3 C3 C3 . 4_655 117.11(7) ?
    C2 C3 C3 . 4_655 120.37(8) ?
    N1 C4 C5 . . 119.83(12) ?
    N1 C4 C4 . 4_655 121.37(7) ?
    C5 C4 C4 . 4_655 118.80(8) ?
    C6 C5 C4 . . 121.70(12) ?
    C6 C5 H5 . . 119.1 ?
    C4 C5 H5 . . 119.1 ?
    C5 C6 C6 . 4_655 119.44(8) ?
    C5 C6 C7 . . 120.19(13) ?
    C6 C6 C7 4_655 . 120.36(9) ?
    C6 C7 H7A . . 109.5 ?
    C6 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    C6 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    N2 C8 C13 . . 121.52(12) ?
    N2 C8 C9 . . 120.27(13) ?
    C13 C8 C9 . . 118.20(12) ?
    C10 C9 C8 . . 121.58(14) ?
    C10 C9 H9 . . 119.2 ?
    C8 C9 H9 . . 119.2 ?
    C9 C10 C11 . . 120.03(12) ?
    C9 C10 C14 . . 120.74(14) ?
    C11 C10 C14 . . 119.24(13) ?
    C12 C11 C10 . . 119.02(13) ?
    C12 C11 C15 . . 120.17(13) ?
    C10 C11 C15 . . 120.81(12) ?
    C11 C12 C13 . . 121.71(13) ?
    C11 C12 H12 . . 119.1 ?
    C13 C12 H12 . . 119.1 ?
    N3 C13 C12 . . 119.18(13) ?
    N3 C13 C8 . . 121.36(12) ?
    C12 C13 C8 . . 119.45(11) ?
    C10 C14 H14A . . 109.5 ?
    C10 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C10 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C11 C15 H15A . . 109.5 ?
    C11 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C11 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C4 N1 C1 C1 . . . 4_655 -1.1(2) ?
    C4 N1 C1 C2 . . . . 179.08(13) ?
    C8 N2 C2 C3 . . . . -0.44(17) ?
    C8 N2 C2 C1 . . . . 179.87(12) ?
    N1 C1 C2 N2 . . . . -1.96(18) ?
    C1 C1 C2 N2 4_655 . . . 178.26(15) ?
    N1 C1 C2 C3 . . . . 178.35(13) ?
    C1 C1 C2 C3 4_655 . . . -1.4(2) ?
    C13 N3 C3 C2 . . . . -0.70(18) ?
    C13 N3 C3 C3 . . . 4_655 179.36(15) ?
    N2 C2 C3 N3 . . . . 0.77(19) ?
    C1 C2 C3 N3 . . . . -179.54(13) ?
    N2 C2 C3 C3 . . . 4_655 -179.28(15) ?
    C1 C2 C3 C3 . . . 4_655 0.4(2) ?
    C1 N1 C4 C5 . . . . 178.39(14) ?
    C1 N1 C4 C4 . . . 4_655 -1.1(2) ?
    N1 C4 C5 C6 . . . . 178.74(15) ?
    C4 C4 C5 C6 4_655 . . . -1.7(2) ?
    C4 C5 C6 C6 . . . 4_655 -1.5(3) ?
    C4 C5 C6 C7 . . . . 179.25(15) ?
    C2 N2 C8 C13 . . . . 0.12(18) ?
    C2 N2 C8 C9 . . . . 178.97(12) ?
    N2 C8 C9 C10 . . . . -178.02(13) ?
    C13 C8 C9 C10 . . . . 0.9(2) ?
    C8 C9 C10 C11 . . . . -0.5(2) ?
    C8 C9 C10 C14 . . . . 179.46(14) ?
    C9 C10 C11 C12 . . . . -0.7(2) ?
    C14 C10 C11 C12 . . . . 179.35(13) ?
    C9 C10 C11 C15 . . . . 178.43(14) ?
    C14 C10 C11 C15 . . . . -1.56(19) ?
    C10 C11 C12 C13 . . . . 1.5(2) ?
    C15 C11 C12 C13 . . . . -177.59(13) ?
    C3 N3 C13 C12 . . . . -178.55(12) ?
    C3 N3 C13 C8 . . . . 0.36(17) ?
    C11 C12 C13 N3 . . . . 177.78(13) ?
    C11 C12 C13 C8 . . . . -1.2(2) ?
    N2 C8 C13 N3 . . . . -0.1(2) ?
    C9 C8 C13 N3 . . . . -178.96(13) ?
    N2 C8 C13 C12 . . . . 178.83(14) ?
    C9 C8 C13 C12 . . . . -0.04(18) ?
data_2
_audit_creation_method     'SHELXL-2017/1'
_chemical_name_systematic
;
2,3,8,9,14,15-Hexaphenyl-5,6,11,12,17,18-hexazatrinaphthylene dichloromethane
disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C60 H36 N6, 2(C H2 Cl2)'
_chemical_formula_sum     'C62 H40 Cl4 N6'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C60 H36 N6, 2C H2 Cl2'
_chemical_formula_weight     1010.80
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     9.2629(4)
_cell_length_b     16.3829(6)
_cell_length_c     18.4366(6)
_cell_angle_alpha     64.2659(13)
_cell_angle_beta     78.2616(15)
_cell_angle_gamma     88.3530(17)
_cell_volume     2461.98(16)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     9893
_cell_measurement_theta_min     2.25
_cell_measurement_theta_max     30.03
_cell_measurement_temperature     100(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.300
_exptl_crystal_size_mid     0.120
_exptl_crystal_size_min     0.100
_exptl_crystal_density_diffrn     1.364
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1044
_exptl_absorpt_coefficient_mu     0.290
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_shelx_estimated_absorpt_T_min     0.918
_shelx_estimated_absorpt_T_max     0.972
_exptl_absorpt_correction_T_min     0.9695
_exptl_absorpt_correction_T_max     1.0000
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker APEX-II CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     87137
_diffrn_reflns_av_R_equivalents     0.0434
_diffrn_reflns_theta_min     1.383
_diffrn_reflns_theta_max     30.034
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     25
_refine_special_details     ?
_reflns_number_total     14377
_reflns_number_gt     11804
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0511
_refine_ls_R_factor_gt     0.0390
_refine_ls_wR_factor_gt     0.0983
_refine_ls_wR_factor_ref     0.1068
_refine_ls_goodness_of_fit_ref     1.023
_refine_ls_restrained_S_all     1.023
_refine_ls_number_reflns     14377
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0500P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.837
_refine_diff_density_min     -0.839
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_structure_solution
;
SHELXS-2013/1 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2017/1 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1 0.11926(11) 0.44967(7) 0.60814(6) 0.01193(18) Uani d 1 . .
    N N2 0.18060(11) 0.60400(7) 0.45277(6) 0.01252(19) Uani d 1 . .
    N N3 0.41523(11) 0.61360(7) 0.33603(6) 0.01264(19) Uani d 1 . .
    N N4 0.59471(11) 0.46401(7) 0.36209(6) 0.01232(19) Uani d 1 . .
    N N5 0.53889(11) 0.31547(7) 0.51241(6) 0.01196(18) Uani d 1 . .
    N N6 0.27642(11) 0.29872(7) 0.62955(6) 0.01280(19) Uani d 1 . .
    C C1 0.22651(12) 0.45307(8) 0.54672(7) 0.0107(2) Uani d 1 . .
    C C2 0.25958(12) 0.53194(8) 0.46923(7) 0.0111(2) Uani d 1 . .
    C C3 0.38735(12) 0.53672(8) 0.40497(7) 0.0110(2) Uani d 1 . .
    C C4 0.47903(12) 0.46219(8) 0.41903(7) 0.0109(2) Uani d 1 . .
    C C5 0.44562(13) 0.38091(8) 0.49903(7) 0.0110(2) Uani d 1 . .
    C C6 0.31672(12) 0.37406(8) 0.55998(7) 0.0113(2) Uani d 1 . .
    C C7 0.04205(13) 0.52505(8) 0.59315(7) 0.0116(2) Uani d 1 . .
    C C8 -0.06780(13) 0.53019(8) 0.65653(7) 0.0132(2) Uani d 1 . .
    H H8 -0.088884 0.479364 0.709104 0.016 Uiso calc 1 . .
    C C9 -0.14549(13) 0.60696(8) 0.64431(7) 0.0128(2) Uani d 1 . .
    C C10 -0.12054(13) 0.68304(8) 0.56292(7) 0.0128(2) Uani d 1 . .
    C C11 -0.01485(13) 0.67705(8) 0.50117(7) 0.0142(2) Uani d 1 . .
    H H11 0.000554 0.725739 0.447369 0.017 Uiso calc 1 . .
    C C12 0.07124(13) 0.60140(8) 0.51484(7) 0.0122(2) Uani d 1 . .
    C C13 -0.24727(13) 0.60780(8) 0.71806(7) 0.0140(2) Uani d 1 . .
    C C14 -0.34319(14) 0.53190(9) 0.77210(8) 0.0175(2) Uani d 1 . .
    H H14 -0.344709 0.480483 0.761037 0.021 Uiso calc 1 . .
    C C15 -0.43664(15) 0.53104(10) 0.84210(8) 0.0229(3) Uani d 1 . .
    H H15 -0.502156 0.479426 0.878182 0.028 Uiso calc 1 . .
    C C16 -0.43391(16) 0.60558(11) 0.85904(9) 0.0244(3) Uani d 1 . .
    H H16 -0.497906 0.605196 0.906536 0.029 Uiso calc 1 . .
    C C17 -0.33734(16) 0.68085(10) 0.80636(9) 0.0233(3) Uani d 1 . .
    H H17 -0.334699 0.731629 0.818261 0.028 Uiso calc 1 . .
    C C18 -0.24461(15) 0.68200(9) 0.73633(8) 0.0181(2) Uani d 1 . .
    H H18 -0.178930 0.733655 0.700611 0.022 Uiso calc 1 . .
    C C19 -0.20291(13) 0.76731(8) 0.53886(7) 0.0139(2) Uani d 1 . .
    C C20 -0.35316(14) 0.76736(9) 0.57128(8) 0.0161(2) Uani d 1 . .
    H H20 -0.404730 0.713178 0.614174 0.019 Uiso calc 1 . .
    C C21 -0.42778(14) 0.84646(9) 0.54103(8) 0.0185(2) Uani d 1 . .
    H H21 -0.529303 0.845922 0.564415 0.022 Uiso calc 1 . .
    C C22 -0.35570(15) 0.92581(9) 0.47732(8) 0.0197(3) Uani d 1 . .
    H H22 -0.408316 0.978749 0.455846 0.024 Uiso calc 1 . .
    C C23 -0.20617(15) 0.92744(9) 0.44508(8) 0.0193(2) Uani d 1 . .
    H H23 -0.155738 0.981790 0.401845 0.023 Uiso calc 1 . .
    C C24 -0.13024(14) 0.84933(9) 0.47618(8) 0.0172(2) Uani d 1 . .
    H H24 -0.027381 0.851395 0.454697 0.021 Uiso calc 1 . .
    C C25 0.53512(13) 0.61711(8) 0.27859(7) 0.0127(2) Uani d 1 . .
    C C26 0.57330(13) 0.69798(8) 0.20488(7) 0.0144(2) Uani d 1 . .
    H H26 0.516697 0.749110 0.198040 0.017 Uiso calc 1 . .
    C C27 0.69015(13) 0.70462(8) 0.14283(7) 0.0134(2) Uani d 1 . .
    C C28 0.77379(13) 0.62586(8) 0.15212(7) 0.0136(2) Uani d 1 . .
    C C29 0.74119(13) 0.54812(8) 0.22552(7) 0.0145(2) Uani d 1 . .
    H H29 0.799147 0.497494 0.232495 0.017 Uiso calc 1 . .
    C C30 0.62378(13) 0.54171(8) 0.29071(7) 0.0124(2) Uani d 1 . .
    C C31 0.72725(13) 0.79506(8) 0.07089(7) 0.0135(2) Uani d 1 . .
    C C32 0.61387(14) 0.84510(9) 0.03578(8) 0.0161(2) Uani d 1 . .
    H H32 0.515374 0.818781 0.054791 0.019 Uiso calc 1 . .
    C C33 0.64453(15) 0.93319(9) -0.02681(8) 0.0183(2) Uani d 1 . .
    H H33 0.566824 0.966807 -0.050029 0.022 Uiso calc 1 . .
    C C34 0.78795(15) 0.97199(9) -0.05534(8) 0.0184(2) Uani d 1 . .
    H H34 0.808594 1.032244 -0.097779 0.022 Uiso calc 1 . .
    C C35 0.90129(15) 0.92247(9) -0.02165(8) 0.0186(2) Uani d 1 . .
    H H35 0.999785 0.948852 -0.041568 0.022 Uiso calc 1 . .
    C C36 0.87189(14) 0.83442(9) 0.04111(8) 0.0168(2) Uani d 1 . .
    H H36 0.950247 0.801027 0.063748 0.020 Uiso calc 1 . .
    C C37 0.88799(14) 0.62319(8) 0.08340(7) 0.0145(2) Uani d 1 . .
    C C38 0.86264(15) 0.65702(9) 0.00340(8) 0.0192(2) Uani d 1 . .
    H H38 0.774443 0.686153 -0.008436 0.023 Uiso calc 1 . .
    C C39 0.96540(16) 0.64836(10) -0.05883(8) 0.0222(3) Uani d 1 . .
    H H39 0.946888 0.671517 -0.112837 0.027 Uiso calc 1 . .
    C C40 1.09477(16) 0.60612(9) -0.04259(9) 0.0226(3) Uani d 1 . .
    H H40 1.164511 0.600156 -0.085274 0.027 Uiso calc 1 . .
    C C41 1.12205(15) 0.57251(9) 0.03644(9) 0.0206(3) Uani d 1 . .
    H H41 1.210638 0.543670 0.047843 0.025 Uiso calc 1 . .
    C C42 1.01925(14) 0.58124(9) 0.09874(8) 0.0172(2) Uani d 1 . .
    H H42 1.038596 0.558314 0.152556 0.021 Uiso calc 1 . .
    C C43 0.50237(13) 0.23986(8) 0.58462(7) 0.0120(2) Uani d 1 . .
    C C44 0.59874(13) 0.16847(8) 0.60277(7) 0.0136(2) Uani d 1 . .
    H H44 0.691680 0.176693 0.566382 0.016 Uiso calc 1 . .
    C C45 0.56063(13) 0.08732(8) 0.67207(7) 0.0127(2) Uani d 1 . .
    C C46 0.41889(13) 0.07453(8) 0.72707(7) 0.0132(2) Uani d 1 . .
    C C47 0.32768(13) 0.14531(8) 0.71244(7) 0.0142(2) Uani d 1 . .
    H H47 0.236793 0.137546 0.750318 0.017 Uiso calc 1 . .
    C C48 0.36715(13) 0.22959(8) 0.64178(7) 0.0126(2) Uani d 1 . .
    C C49 0.67019(13) 0.01680(8) 0.68874(7) 0.0133(2) Uani d 1 . .
    C C50 0.74324(14) -0.00492(9) 0.62584(8) 0.0165(2) Uani d 1 . .
    H H50 0.717486 0.022263 0.573447 0.020 Uiso calc 1 . .
    C C51 0.85324(15) -0.06598(9) 0.63947(8) 0.0197(3) Uani d 1 . .
    H H51 0.901409 -0.080790 0.596500 0.024 Uiso calc 1 . .
    C C52 0.89332(15) -0.10554(9) 0.71539(8) 0.0198(3) Uani d 1 . .
    H H52 0.970025 -0.146296 0.724094 0.024 Uiso calc 1 . .
    C C53 0.82030(15) -0.08504(9) 0.77862(8) 0.0189(2) Uani d 1 . .
    H H53 0.846503 -0.112295 0.830896 0.023 Uiso calc 1 . .
    C C54 0.70939(14) -0.02491(9) 0.76543(8) 0.0162(2) Uani d 1 . .
    H H54 0.659286 -0.011860 0.809141 0.019 Uiso calc 1 . .
    C C55 0.36807(13) -0.01519(8) 0.79842(7) 0.0143(2) Uani d 1 . .
    C C56 0.36616(16) -0.09418(9) 0.78719(8) 0.0212(3) Uani d 1 . .
    H H56 0.397645 -0.090807 0.733542 0.025 Uiso calc 1 . .
    C C57 0.31856(18) -0.17757(9) 0.85392(9) 0.0259(3) Uani d 1 . .
    H H57 0.316230 -0.230743 0.845538 0.031 Uiso calc 1 . .
    C C58 0.27434(16) -0.18366(9) 0.93285(9) 0.0226(3) Uani d 1 . .
    H H58 0.243054 -0.240893 0.978501 0.027 Uiso calc 1 . .
    C C59 0.27614(15) -0.10594(9) 0.94456(8) 0.0184(2) Uani d 1 . .
    H H59 0.246541 -0.109943 0.998515 0.022 Uiso calc 1 . .
    C C60 0.32114(14) -0.02160(8) 0.87767(8) 0.0153(2) Uani d 1 . .
    H H60 0.319801 0.031642 0.886143 0.018 Uiso calc 1 . .
    Cl Cl1 0.11062(5) 0.83590(3) 0.26669(2) 0.03512(10) Uani d 1 . .
    Cl Cl2 0.17654(4) 0.72871(3) 0.17281(2) 0.02962(9) Uani d 1 . .
    C C61 0.10609(16) 0.72602(9) 0.27127(8) 0.0218(3) Uani d 1 . .
    H H61A 0.002980 0.699304 0.291784 0.026 Uiso calc 1 . .
    H H61B 0.165617 0.686843 0.310597 0.026 Uiso calc 1 . .
    Cl Cl3 0.70558(5) 0.30628(3) 0.27367(2) 0.03072(9) Uani d 1 . .
    Cl Cl4 0.84801(4) 0.18745(2) 0.40649(2) 0.02374(8) Uani d 1 . .
    C C62 0.78838(16) 0.29773(9) 0.35492(9) 0.0208(3) Uani d 1 . .
    H H62A 0.716264 0.311995 0.394731 0.025 Uiso calc 1 . .
    H H62B 0.874064 0.342747 0.332468 0.025 Uiso calc 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    N1 0.0112(4) 0.0113(4) 0.0130(4) 0.0012(4) -0.0023(4) -0.0051(4)
    N2 0.0130(4) 0.0120(5) 0.0124(4) 0.0027(4) -0.0030(4) -0.0051(4)
    N3 0.0135(5) 0.0116(5) 0.0116(4) 0.0015(4) -0.0019(4) -0.0044(4)
    N4 0.0124(4) 0.0119(5) 0.0112(4) 0.0011(4) -0.0016(4) -0.0041(4)
    N5 0.0127(4) 0.0112(5) 0.0111(4) 0.0017(4) -0.0029(4) -0.0040(4)
    N6 0.0127(4) 0.0119(5) 0.0120(4) 0.0020(4) -0.0020(4) -0.0040(4)
    C1 0.0102(5) 0.0105(5) 0.0117(5) 0.0010(4) -0.0033(4) -0.0046(4)
    C2 0.0110(5) 0.0108(5) 0.0114(5) 0.0011(4) -0.0026(4) -0.0047(4)
    C3 0.0106(5) 0.0109(5) 0.0110(5) 0.0006(4) -0.0022(4) -0.0043(4)
    C4 0.0110(5) 0.0107(5) 0.0108(5) 0.0008(4) -0.0025(4) -0.0043(4)
    C5 0.0112(5) 0.0112(5) 0.0102(5) 0.0005(4) -0.0021(4) -0.0044(4)
    C6 0.0112(5) 0.0110(5) 0.0115(5) 0.0013(4) -0.0031(4) -0.0046(4)
    C7 0.0113(5) 0.0113(5) 0.0122(5) 0.0009(4) -0.0024(4) -0.0051(4)
    C8 0.0128(5) 0.0128(5) 0.0127(5) 0.0003(4) -0.0015(4) -0.0048(4)
    C9 0.0111(5) 0.0142(5) 0.0135(5) 0.0004(4) -0.0018(4) -0.0070(4)
    C10 0.0122(5) 0.0120(5) 0.0150(5) 0.0021(4) -0.0034(4) -0.0064(4)
    C11 0.0150(5) 0.0128(5) 0.0132(5) 0.0034(4) -0.0035(4) -0.0042(4)
    C12 0.0122(5) 0.0121(5) 0.0121(5) 0.0012(4) -0.0032(4) -0.0049(4)
    C13 0.0123(5) 0.0162(6) 0.0142(5) 0.0032(4) -0.0038(4) -0.0069(5)
    C14 0.0157(6) 0.0183(6) 0.0179(6) 0.0006(5) -0.0021(5) -0.0079(5)
    C15 0.0184(6) 0.0267(7) 0.0185(6) -0.0012(5) 0.0012(5) -0.0072(5)
    C16 0.0208(6) 0.0340(8) 0.0176(6) 0.0055(6) 0.0006(5) -0.0129(6)
    C17 0.0267(7) 0.0270(7) 0.0212(6) 0.0066(6) -0.0037(5) -0.0160(6)
    C18 0.0190(6) 0.0181(6) 0.0174(6) 0.0019(5) -0.0021(5) -0.0089(5)
    C19 0.0152(5) 0.0140(5) 0.0146(5) 0.0040(4) -0.0051(4) -0.0075(5)
    C20 0.0152(5) 0.0163(6) 0.0190(6) 0.0027(4) -0.0039(5) -0.0098(5)
    C21 0.0140(5) 0.0202(6) 0.0252(6) 0.0056(5) -0.0055(5) -0.0132(5)
    C22 0.0216(6) 0.0173(6) 0.0236(6) 0.0089(5) -0.0095(5) -0.0104(5)
    C23 0.0228(6) 0.0140(6) 0.0185(6) 0.0033(5) -0.0044(5) -0.0048(5)
    C24 0.0158(6) 0.0175(6) 0.0178(6) 0.0037(5) -0.0022(5) -0.0080(5)
    C25 0.0127(5) 0.0127(5) 0.0120(5) 0.0010(4) -0.0023(4) -0.0048(4)
    C26 0.0150(5) 0.0117(5) 0.0138(5) 0.0025(4) -0.0031(4) -0.0032(4)
    C27 0.0135(5) 0.0125(5) 0.0121(5) 0.0011(4) -0.0031(4) -0.0032(4)
    C28 0.0129(5) 0.0142(5) 0.0117(5) 0.0007(4) -0.0015(4) -0.0044(4)
    C29 0.0142(5) 0.0128(5) 0.0139(5) 0.0028(4) -0.0012(4) -0.0043(4)
    C30 0.0131(5) 0.0114(5) 0.0117(5) 0.0010(4) -0.0026(4) -0.0041(4)
    C31 0.0153(5) 0.0117(5) 0.0108(5) 0.0008(4) -0.0014(4) -0.0030(4)
    C32 0.0140(5) 0.0176(6) 0.0137(5) 0.0018(4) -0.0018(4) -0.0046(5)
    C33 0.0222(6) 0.0172(6) 0.0135(5) 0.0059(5) -0.0049(5) -0.0046(5)
    C34 0.0265(7) 0.0135(6) 0.0117(5) 0.0006(5) -0.0018(5) -0.0033(5)
    C35 0.0179(6) 0.0164(6) 0.0171(6) -0.0037(5) 0.0008(5) -0.0051(5)
    C36 0.0155(6) 0.0153(6) 0.0169(6) 0.0012(4) -0.0032(5) -0.0047(5)
    C37 0.0158(5) 0.0126(5) 0.0122(5) -0.0013(4) 0.0007(4) -0.0043(4)
    C38 0.0226(6) 0.0170(6) 0.0150(6) 0.0012(5) -0.0023(5) -0.0052(5)
    C39 0.0304(7) 0.0204(6) 0.0127(6) -0.0022(5) 0.0003(5) -0.0063(5)
    C40 0.0258(7) 0.0195(6) 0.0197(6) -0.0052(5) 0.0071(5) -0.0108(5)
    C41 0.0176(6) 0.0182(6) 0.0236(6) -0.0008(5) 0.0026(5) -0.0098(5)
    C42 0.0177(6) 0.0158(6) 0.0154(6) 0.0005(5) -0.0008(5) -0.0054(5)
    C43 0.0136(5) 0.0116(5) 0.0104(5) 0.0013(4) -0.0021(4) -0.0048(4)
    C44 0.0137(5) 0.0138(5) 0.0122(5) 0.0032(4) -0.0017(4) -0.0052(4)
    C45 0.0148(5) 0.0125(5) 0.0112(5) 0.0032(4) -0.0031(4) -0.0055(4)
    C46 0.0156(5) 0.0116(5) 0.0113(5) 0.0012(4) -0.0027(4) -0.0041(4)
    C47 0.0143(5) 0.0130(5) 0.0122(5) 0.0013(4) -0.0006(4) -0.0035(4)
    C48 0.0129(5) 0.0120(5) 0.0121(5) 0.0014(4) -0.0025(4) -0.0046(4)
    C49 0.0143(5) 0.0102(5) 0.0134(5) 0.0018(4) -0.0024(4) -0.0035(4)
    C50 0.0197(6) 0.0153(6) 0.0144(5) 0.0038(5) -0.0033(5) -0.0067(5)
    C51 0.0227(6) 0.0182(6) 0.0196(6) 0.0066(5) -0.0030(5) -0.0105(5)
    C52 0.0206(6) 0.0162(6) 0.0233(6) 0.0073(5) -0.0063(5) -0.0090(5)
    C53 0.0228(6) 0.0162(6) 0.0172(6) 0.0062(5) -0.0079(5) -0.0056(5)
    C54 0.0189(6) 0.0151(6) 0.0144(5) 0.0044(5) -0.0035(5) -0.0065(5)
    C55 0.0143(5) 0.0117(5) 0.0135(5) 0.0012(4) -0.0022(4) -0.0028(4)
    C56 0.0297(7) 0.0156(6) 0.0164(6) -0.0010(5) -0.0013(5) -0.0066(5)
    C57 0.0372(8) 0.0130(6) 0.0238(7) -0.0034(6) -0.0002(6) -0.0073(5)
    C58 0.0266(7) 0.0133(6) 0.0200(6) -0.0026(5) -0.0006(5) -0.0015(5)
    C59 0.0193(6) 0.0169(6) 0.0137(5) 0.0003(5) 0.0000(5) -0.0033(5)
    C60 0.0153(5) 0.0136(5) 0.0147(5) 0.0012(4) -0.0015(4) -0.0048(5)
    Cl1 0.0569(3) 0.01799(17) 0.02317(17) -0.00789(16) -0.00341(17) -0.00389(14)
    Cl2 0.03465(19) 0.0337(2) 0.01836(16) 0.00290(15) -0.00656(14) -0.00909(14)
    C61 0.0273(7) 0.0158(6) 0.0156(6) -0.0027(5) -0.0028(5) -0.0013(5)
    Cl3 0.0449(2) 0.02792(18) 0.01921(16) -0.00109(16) -0.01175(15) -0.00788(14)
    Cl4 0.02025(15) 0.02240(16) 0.02590(16) 0.00880(12) -0.00300(12)
                                                                    -0.00941(13)
    C62 0.0233(6) 0.0187(6) 0.0233(6) 0.0049(5) -0.0087(5) -0.0106(5)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1 C1 . 1.3278(15) ?
    N1 C7 . 1.3588(15) ?
    N2 C2 . 1.3231(15) ?
    N2 C12 . 1.3513(15) ?
    N3 C3 . 1.3279(15) ?
    N3 C25 . 1.3529(15) ?
    N4 C4 . 1.3296(15) ?
    N4 C30 . 1.3585(15) ?
    N5 C5 . 1.3268(15) ?
    N5 C43 . 1.3528(15) ?
    N6 C6 . 1.3286(15) ?
    N6 C48 . 1.3567(15) ?
    C1 C2 . 1.4305(16) ?
    C1 C6 . 1.4763(16) ?
    C2 C3 . 1.4713(16) ?
    C3 C4 . 1.4263(16) ?
    C4 C5 . 1.4755(16) ?
    C5 C6 . 1.4328(16) ?
    C7 C8 . 1.4159(16) ?
    C7 C12 . 1.4192(16) ?
    C8 C9 . 1.3851(16) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.4526(17) ?
    C9 C13 . 1.4939(16) ?
    C10 C11 . 1.3792(16) ?
    C10 C19 . 1.4934(16) ?
    C11 C12 . 1.4103(16) ?
    C11 H11 . 0.9500 ?
    C13 C18 . 1.3973(17) ?
    C13 C14 . 1.3984(18) ?
    C14 C15 . 1.3948(18) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.388(2) ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.391(2) ?
    C16 H16 . 0.9500 ?
    C17 C18 . 1.3907(18) ?
    C17 H17 . 0.9500 ?
    C18 H18 . 0.9500 ?
    C19 C20 . 1.3987(17) ?
    C19 C24 . 1.4075(18) ?
    C20 C21 . 1.3949(17) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.386(2) ?
    C21 H21 . 0.9500 ?
    C22 C23 . 1.3877(19) ?
    C22 H22 . 0.9500 ?
    C23 C24 . 1.3915(18) ?
    C23 H23 . 0.9500 ?
    C24 H24 . 0.9500 ?
    C25 C26 . 1.4124(16) ?
    C25 C30 . 1.4237(16) ?
    C26 C27 . 1.3736(17) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.4489(17) ?
    C27 C31 . 1.4865(16) ?
    C28 C29 . 1.3798(17) ?
    C28 C37 . 1.4920(16) ?
    C29 C30 . 1.4155(16) ?
    C29 H29 . 0.9500 ?
    C31 C36 . 1.3983(17) ?
    C31 C32 . 1.4001(17) ?
    C32 C33 . 1.3925(18) ?
    C32 H32 . 0.9500 ?
    C33 C34 . 1.3854(19) ?
    C33 H33 . 0.9500 ?
    C34 C35 . 1.3875(19) ?
    C34 H34 . 0.9500 ?
    C35 C36 . 1.3923(18) ?
    C35 H35 . 0.9500 ?
    C36 H36 . 0.9500 ?
    C37 C42 . 1.3978(18) ?
    C37 C38 . 1.4004(17) ?
    C38 C39 . 1.3899(18) ?
    C38 H38 . 0.9500 ?
    C39 C40 . 1.387(2) ?
    C39 H39 . 0.9500 ?
    C40 C41 . 1.391(2) ?
    C40 H40 . 0.9500 ?
    C41 C42 . 1.3915(18) ?
    C41 H41 . 0.9500 ?
    C42 H42 . 0.9500 ?
    C43 C44 . 1.4136(16) ?
    C43 C48 . 1.4244(16) ?
    C44 C45 . 1.3759(17) ?
    C44 H44 . 0.9500 ?
    C45 C46 . 1.4440(16) ?
    C45 C49 . 1.4868(16) ?
    C46 C47 . 1.3770(17) ?
    C46 C55 . 1.4905(16) ?
    C47 C48 . 1.4179(16) ?
    C47 H47 . 0.9500 ?
    C49 C54 . 1.3977(17) ?
    C49 C50 . 1.3979(17) ?
    C50 C51 . 1.3891(18) ?
    C50 H50 . 0.9500 ?
    C51 C52 . 1.3880(19) ?
    C51 H51 . 0.9500 ?
    C52 C53 . 1.3911(19) ?
    C52 H52 . 0.9500 ?
    C53 C54 . 1.3858(17) ?
    C53 H53 . 0.9500 ?
    C54 H54 . 0.9500 ?
    C55 C60 . 1.3949(17) ?
    C55 C56 . 1.3976(18) ?
    C56 C57 . 1.3889(19) ?
    C56 H56 . 0.9500 ?
    C57 C58 . 1.389(2) ?
    C57 H57 . 0.9500 ?
    C58 C59 . 1.3818(19) ?
    C58 H58 . 0.9500 ?
    C59 C60 . 1.3957(17) ?
    C59 H59 . 0.9500 ?
    C60 H60 . 0.9500 ?
    Cl1 C61 . 1.7665(14) ?
    Cl2 C61 . 1.7812(14) ?
    C61 H61A . 0.9900 ?
    C61 H61B . 0.9900 ?
    Cl3 C62 . 1.7695(14) ?
    Cl4 C62 . 1.7713(14) ?
    C62 H62A . 0.9900 ?
    C62 H62B . 0.9900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C1 N1 C7 . . 116.30(10) ?
    C2 N2 C12 . . 116.39(10) ?
    C3 N3 C25 . . 116.16(10) ?
    C4 N4 C30 . . 116.49(10) ?
    C5 N5 C43 . . 116.77(10) ?
    C6 N6 C48 . . 116.57(10) ?
    N1 C1 C2 . . 121.85(10) ?
    N1 C1 C6 . . 118.82(10) ?
    C2 C1 C6 . . 119.30(10) ?
    N2 C2 C1 . . 122.22(10) ?
    N2 C2 C3 . . 117.20(10) ?
    C1 C2 C3 . . 120.56(10) ?
    N3 C3 C4 . . 122.47(10) ?
    N3 C3 C2 . . 117.23(10) ?
    C4 C3 C2 . . 120.26(10) ?
    N4 C4 C3 . . 121.81(10) ?
    N4 C4 C5 . . 118.87(10) ?
    C3 C4 C5 . . 119.32(10) ?
    N5 C5 C6 . . 121.65(10) ?
    N5 C5 C4 . . 117.87(10) ?
    C6 C5 C4 . . 120.48(10) ?
    N6 C6 C5 . . 121.95(10) ?
    N6 C6 C1 . . 118.34(10) ?
    C5 C6 C1 . . 119.70(10) ?
    N1 C7 C8 . . 120.43(11) ?
    N1 C7 C12 . . 121.41(10) ?
    C8 C7 C12 . . 118.14(10) ?
    C9 C8 C7 . . 122.09(11) ?
    C9 C8 H8 . . 119.0 ?
    C7 C8 H8 . . 119.0 ?
    C8 C9 C10 . . 119.46(10) ?
    C8 C9 C13 . . 117.04(11) ?
    C10 C9 C13 . . 123.45(10) ?
    C11 C10 C9 . . 118.05(10) ?
    C11 C10 C19 . . 116.27(11) ?
    C9 C10 C19 . . 125.65(10) ?
    C10 C11 C12 . . 122.52(11) ?
    C10 C11 H11 . . 118.7 ?
    C12 C11 H11 . . 118.7 ?
    N2 C12 C11 . . 118.80(11) ?
    N2 C12 C7 . . 121.68(11) ?
    C11 C12 C7 . . 119.51(11) ?
    C18 C13 C14 . . 118.81(11) ?
    C18 C13 C9 . . 121.17(11) ?
    C14 C13 C9 . . 119.97(11) ?
    C15 C14 C13 . . 120.58(12) ?
    C15 C14 H14 . . 119.7 ?
    C13 C14 H14 . . 119.7 ?
    C16 C15 C14 . . 119.99(13) ?
    C16 C15 H15 . . 120.0 ?
    C14 C15 H15 . . 120.0 ?
    C15 C16 C17 . . 119.89(12) ?
    C15 C16 H16 . . 120.1 ?
    C17 C16 H16 . . 120.1 ?
    C16 C17 C18 . . 120.19(13) ?
    C16 C17 H17 . . 119.9 ?
    C18 C17 H17 . . 119.9 ?
    C17 C18 C13 . . 120.53(13) ?
    C17 C18 H18 . . 119.7 ?
    C13 C18 H18 . . 119.7 ?
    C20 C19 C24 . . 117.96(11) ?
    C20 C19 C10 . . 122.87(11) ?
    C24 C19 C10 . . 118.98(11) ?
    C21 C20 C19 . . 120.42(12) ?
    C21 C20 H20 . . 119.8 ?
    C19 C20 H20 . . 119.8 ?
    C22 C21 C20 . . 120.84(12) ?
    C22 C21 H21 . . 119.6 ?
    C20 C21 H21 . . 119.6 ?
    C21 C22 C23 . . 119.57(12) ?
    C21 C22 H22 . . 120.2 ?
    C23 C22 H22 . . 120.2 ?
    C22 C23 C24 . . 119.89(12) ?
    C22 C23 H23 . . 120.1 ?
    C24 C23 H23 . . 120.1 ?
    C23 C24 C19 . . 121.27(12) ?
    C23 C24 H24 . . 119.4 ?
    C19 C24 H24 . . 119.4 ?
    N3 C25 C26 . . 118.94(11) ?
    N3 C25 C30 . . 121.74(11) ?
    C26 C25 C30 . . 119.32(11) ?
    C27 C26 C25 . . 121.72(11) ?
    C27 C26 H26 . . 119.1 ?
    C25 C26 H26 . . 119.1 ?
    C26 C27 C28 . . 119.20(11) ?
    C26 C27 C31 . . 117.00(11) ?
    C28 C27 C31 . . 123.74(11) ?
    C29 C28 C27 . . 119.15(11) ?
    C29 C28 C37 . . 118.19(11) ?
    C27 C28 C37 . . 122.53(11) ?
    C28 C29 C30 . . 121.82(11) ?
    C28 C29 H29 . . 119.1 ?
    C30 C29 H29 . . 119.1 ?
    N4 C30 C29 . . 120.21(11) ?
    N4 C30 C25 . . 121.24(10) ?
    C29 C30 C25 . . 118.52(11) ?
    C36 C31 C32 . . 118.92(11) ?
    C36 C31 C27 . . 121.40(11) ?
    C32 C31 C27 . . 119.51(11) ?
    C33 C32 C31 . . 120.44(12) ?
    C33 C32 H32 . . 119.8 ?
    C31 C32 H32 . . 119.8 ?
    C34 C33 C32 . . 120.24(12) ?
    C34 C33 H33 . . 119.9 ?
    C32 C33 H33 . . 119.9 ?
    C33 C34 C35 . . 119.71(12) ?
    C33 C34 H34 . . 120.1 ?
    C35 C34 H34 . . 120.1 ?
    C34 C35 C36 . . 120.55(12) ?
    C34 C35 H35 . . 119.7 ?
    C36 C35 H35 . . 119.7 ?
    C35 C36 C31 . . 120.13(12) ?
    C35 C36 H36 . . 119.9 ?
    C31 C36 H36 . . 119.9 ?
    C42 C37 C38 . . 118.35(11) ?
    C42 C37 C28 . . 120.41(11) ?
    C38 C37 C28 . . 121.10(11) ?
    C39 C38 C37 . . 120.58(13) ?
    C39 C38 H38 . . 119.7 ?
    C37 C38 H38 . . 119.7 ?
    C40 C39 C38 . . 120.43(13) ?
    C40 C39 H39 . . 119.8 ?
    C38 C39 H39 . . 119.8 ?
    C39 C40 C41 . . 119.76(12) ?
    C39 C40 H40 . . 120.1 ?
    C41 C40 H40 . . 120.1 ?
    C40 C41 C42 . . 119.84(13) ?
    C40 C41 H41 . . 120.1 ?
    C42 C41 H41 . . 120.1 ?
    C41 C42 C37 . . 121.05(12) ?
    C41 C42 H42 . . 119.5 ?
    C37 C42 H42 . . 119.5 ?
    N5 C43 C44 . . 119.26(10) ?
    N5 C43 C48 . . 121.46(11) ?
    C44 C43 C48 . . 119.27(11) ?
    C45 C44 C43 . . 121.32(11) ?
    C45 C44 H44 . . 119.3 ?
    C43 C44 H44 . . 119.3 ?
    C44 C45 C46 . . 119.37(11) ?
    C44 C45 C49 . . 118.20(11) ?
    C46 C45 C49 . . 122.40(10) ?
    C47 C46 C45 . . 119.76(11) ?
    C47 C46 C55 . . 119.40(11) ?
    C45 C46 C55 . . 120.83(10) ?
    C46 C47 C48 . . 121.10(11) ?
    C46 C47 H47 . . 119.4 ?
    C48 C47 H47 . . 119.4 ?
    N6 C48 C47 . . 119.90(11) ?
    N6 C48 C43 . . 121.16(11) ?
    C47 C48 C43 . . 118.94(11) ?
    C54 C49 C50 . . 118.52(11) ?
    C54 C49 C45 . . 121.15(11) ?
    C50 C49 C45 . . 120.21(11) ?
    C51 C50 C49 . . 120.42(12) ?
    C51 C50 H50 . . 119.8 ?
    C49 C50 H50 . . 119.8 ?
    C52 C51 C50 . . 120.52(12) ?
    C52 C51 H51 . . 119.7 ?
    C50 C51 H51 . . 119.7 ?
    C51 C52 C53 . . 119.49(12) ?
    C51 C52 H52 . . 120.3 ?
    C53 C52 H52 . . 120.3 ?
    C54 C53 C52 . . 120.07(12) ?
    C54 C53 H53 . . 120.0 ?
    C52 C53 H53 . . 120.0 ?
    C53 C54 C49 . . 120.96(11) ?
    C53 C54 H54 . . 119.5 ?
    C49 C54 H54 . . 119.5 ?
    C60 C55 C56 . . 118.87(11) ?
    C60 C55 C46 . . 120.40(11) ?
    C56 C55 C46 . . 120.73(11) ?
    C57 C56 C55 . . 120.45(12) ?
    C57 C56 H56 . . 119.8 ?
    C55 C56 H56 . . 119.8 ?
    C56 C57 C58 . . 120.36(13) ?
    C56 C57 H57 . . 119.8 ?
    C58 C57 H57 . . 119.8 ?
    C59 C58 C57 . . 119.58(12) ?
    C59 C58 H58 . . 120.2 ?
    C57 C58 H58 . . 120.2 ?
    C58 C59 C60 . . 120.47(12) ?
    C58 C59 H59 . . 119.8 ?
    C60 C59 H59 . . 119.8 ?
    C55 C60 C59 . . 120.26(12) ?
    C55 C60 H60 . . 119.9 ?
    C59 C60 H60 . . 119.9 ?
    Cl1 C61 Cl2 . . 111.51(7) ?
    Cl1 C61 H61A . . 109.3 ?
    Cl2 C61 H61A . . 109.3 ?
    Cl1 C61 H61B . . 109.3 ?
    Cl2 C61 H61B . . 109.3 ?
    H61A C61 H61B . . 108.0 ?
    Cl3 C62 Cl4 . . 111.38(7) ?
    Cl3 C62 H62A . . 109.4 ?
    Cl4 C62 H62A . . 109.4 ?
    Cl3 C62 H62B . . 109.4 ?
    Cl4 C62 H62B . . 109.4 ?
    H62A C62 H62B . . 108.0 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C7 N1 C1 C2 . . . . 0.39(16) ?
    C7 N1 C1 C6 . . . . 178.51(10) ?
    C12 N2 C2 C1 . . . . 3.53(16) ?
    C12 N2 C2 C3 . . . . -174.71(10) ?
    N1 C1 C2 N2 . . . . -3.64(17) ?
    C6 C1 C2 N2 . . . . 178.24(10) ?
    N1 C1 C2 C3 . . . . 174.54(10) ?
    C6 C1 C2 C3 . . . . -3.57(16) ?
    C25 N3 C3 C4 . . . . 1.04(16) ?
    C25 N3 C3 C2 . . . . 178.61(10) ?
    N2 C2 C3 N3 . . . . 1.24(16) ?
    C1 C2 C3 N3 . . . . -177.04(10) ?
    N2 C2 C3 C4 . . . . 178.87(10) ?
    C1 C2 C3 C4 . . . . 0.59(16) ?
    C30 N4 C4 C3 . . . . 1.96(16) ?
    C30 N4 C4 C5 . . . . -177.66(10) ?
    N3 C3 C4 N4 . . . . -2.97(18) ?
    C2 C3 C4 N4 . . . . 179.52(10) ?
    N3 C3 C4 C5 . . . . 176.64(10) ?
    C2 C3 C4 C5 . . . . -0.86(16) ?
    C43 N5 C5 C6 . . . . 3.42(16) ?
    C43 N5 C5 C4 . . . . -177.02(10) ?
    N4 C4 C5 N5 . . . . 4.35(16) ?
    C3 C4 C5 N5 . . . . -175.28(10) ?
    N4 C4 C5 C6 . . . . -176.09(10) ?
    C3 C4 C5 C6 . . . . 4.28(16) ?
    C48 N6 C6 C5 . . . . 2.78(16) ?
    C48 N6 C6 C1 . . . . -176.00(10) ?
    N5 C5 C6 N6 . . . . -6.51(18) ?
    C4 C5 C6 N6 . . . . 173.94(10) ?
    N5 C5 C6 C1 . . . . 172.25(10) ?
    C4 C5 C6 C1 . . . . -7.29(16) ?
    N1 C1 C6 N6 . . . . 7.57(16) ?
    C2 C1 C6 N6 . . . . -174.26(10) ?
    N1 C1 C6 C5 . . . . -171.24(10) ?
    C2 C1 C6 C5 . . . . 6.93(16) ?
    C1 N1 C7 C8 . . . . -175.81(10) ?
    C1 N1 C7 C12 . . . . 2.53(16) ?
    N1 C7 C8 C9 . . . . 177.93(11) ?
    C12 C7 C8 C9 . . . . -0.46(17) ?
    C7 C8 C9 C10 . . . . 3.64(18) ?
    C7 C8 C9 C13 . . . . -173.85(11) ?
    C8 C9 C10 C11 . . . . -2.59(17) ?
    C13 C9 C10 C11 . . . . 174.73(11) ?
    C8 C9 C10 C19 . . . . 175.49(11) ?
    C13 C9 C10 C19 . . . . -7.18(18) ?
    C9 C10 C11 C12 . . . . -1.63(18) ?
    C19 C10 C11 C12 . . . . -179.89(11) ?
    C2 N2 C12 C11 . . . . 178.93(11) ?
    C2 N2 C12 C7 . . . . -0.57(17) ?
    C10 C11 C12 N2 . . . . -174.68(11) ?
    C10 C11 C12 C7 . . . . 4.83(18) ?
    N1 C7 C12 N2 . . . . -2.59(18) ?
    C8 C7 C12 N2 . . . . 175.78(11) ?
    N1 C7 C12 C11 . . . . 177.91(11) ?
    C8 C7 C12 C11 . . . . -3.71(17) ?
    C8 C9 C13 C18 . . . . 131.14(13) ?
    C10 C9 C13 C18 . . . . -46.24(17) ?
    C8 C9 C13 C14 . . . . -46.20(16) ?
    C10 C9 C13 C14 . . . . 136.41(12) ?
    C18 C13 C14 C15 . . . . 1.27(19) ?
    C9 C13 C14 C15 . . . . 178.68(12) ?
    C13 C14 C15 C16 . . . . -0.6(2) ?
    C14 C15 C16 C17 . . . . -0.3(2) ?
    C15 C16 C17 C18 . . . . 0.7(2) ?
    C16 C17 C18 C13 . . . . 0.0(2) ?
    C14 C13 C18 C17 . . . . -0.95(19) ?
    C9 C13 C18 C17 . . . . -178.32(12) ?
    C11 C10 C19 C20 . . . . 143.00(12) ?
    C9 C10 C19 C20 . . . . -35.12(18) ?
    C11 C10 C19 C24 . . . . -31.82(16) ?
    C9 C10 C19 C24 . . . . 150.07(12) ?
    C24 C19 C20 C21 . . . . 0.87(18) ?
    C10 C19 C20 C21 . . . . -174.00(11) ?
    C19 C20 C21 C22 . . . . 1.38(19) ?
    C20 C21 C22 C23 . . . . -2.2(2) ?
    C21 C22 C23 C24 . . . . 0.8(2) ?
    C22 C23 C24 C19 . . . . 1.5(2) ?
    C20 C19 C24 C23 . . . . -2.31(19) ?
    C10 C19 C24 C23 . . . . 172.76(11) ?
    C3 N3 C25 C26 . . . . -178.15(11) ?
    C3 N3 C25 C30 . . . . 1.57(17) ?
    N3 C25 C26 C27 . . . . -177.36(11) ?
    C30 C25 C26 C27 . . . . 2.91(18) ?
    C25 C26 C27 C28 . . . . 1.87(18) ?
    C25 C26 C27 C31 . . . . -175.41(11) ?
    C26 C27 C28 C29 . . . . -4.81(18) ?
    C31 C27 C28 C29 . . . . 172.28(11) ?
    C26 C27 C28 C37 . . . . 171.17(11) ?
    C31 C27 C28 C37 . . . . -11.75(18) ?
    C27 C28 C29 C30 . . . . 2.96(18) ?
    C37 C28 C29 C30 . . . . -173.19(11) ?
    C4 N4 C30 C29 . . . . -177.43(11) ?
    C4 N4 C30 C25 . . . . 0.63(16) ?
    C28 C29 C30 N4 . . . . 179.89(11) ?
    C28 C29 C30 C25 . . . . 1.78(18) ?
    N3 C25 C30 N4 . . . . -2.53(18) ?
    C26 C25 C30 N4 . . . . 177.19(11) ?
    N3 C25 C30 C29 . . . . 175.56(11) ?
    C26 C25 C30 C29 . . . . -4.72(17) ?
    C26 C27 C31 C36 . . . . 130.02(13) ?
    C28 C27 C31 C36 . . . . -47.12(18) ?
    C26 C27 C31 C32 . . . . -45.20(16) ?
    C28 C27 C31 C32 . . . . 137.66(13) ?
    C36 C31 C32 C33 . . . . -1.07(18) ?
    C27 C31 C32 C33 . . . . 174.26(11) ?
    C31 C32 C33 C34 . . . . 0.42(19) ?
    C32 C33 C34 C35 . . . . 0.43(19) ?
    C33 C34 C35 C36 . . . . -0.6(2) ?
    C34 C35 C36 C31 . . . . -0.1(2) ?
    C32 C31 C36 C35 . . . . 0.90(19) ?
    C27 C31 C36 C35 . . . . -174.34(12) ?
    C29 C28 C37 C42 . . . . -43.08(17) ?
    C27 C28 C37 C42 . . . . 140.91(13) ?
    C29 C28 C37 C38 . . . . 132.67(13) ?
    C27 C28 C37 C38 . . . . -43.34(18) ?
    C42 C37 C38 C39 . . . . 0.43(19) ?
    C28 C37 C38 C39 . . . . -175.40(12) ?
    C37 C38 C39 C40 . . . . -0.1(2) ?
    C38 C39 C40 C41 . . . . -0.2(2) ?
    C39 C40 C41 C42 . . . . 0.2(2) ?
    C40 C41 C42 C37 . . . . 0.2(2) ?
    C38 C37 C42 C41 . . . . -0.48(19) ?
    C28 C37 C42 C41 . . . . 175.38(12) ?
    C5 N5 C43 C44 . . . . -179.04(11) ?
    C5 N5 C43 C48 . . . . 2.65(16) ?
    N5 C43 C44 C45 . . . . -174.46(11) ?
    C48 C43 C44 C45 . . . . 3.89(18) ?
    C43 C44 C45 C46 . . . . 0.48(18) ?
    C43 C44 C45 C49 . . . . -177.63(11) ?
    C44 C45 C46 C47 . . . . -4.07(17) ?
    C49 C45 C46 C47 . . . . 173.96(11) ?
    C44 C45 C46 C55 . . . . 174.32(11) ?
    C49 C45 C46 C55 . . . . -7.66(17) ?
    C45 C46 C47 C48 . . . . 3.20(18) ?
    C55 C46 C47 C48 . . . . -175.21(11) ?
    C6 N6 C48 C47 . . . . -176.64(11) ?
    C6 N6 C48 C43 . . . . 3.29(17) ?
    C46 C47 C48 N6 . . . . -178.90(11) ?
    C46 C47 C48 C43 . . . . 1.18(18) ?
    N5 C43 C48 N6 . . . . -6.33(18) ?
    C44 C43 C48 N6 . . . . 175.36(11) ?
    N5 C43 C48 C47 . . . . 173.60(11) ?
    C44 C43 C48 C47 . . . . -4.71(17) ?
    C44 C45 C49 C54 . . . . 128.73(13) ?
    C46 C45 C49 C54 . . . . -49.32(17) ?
    C44 C45 C49 C50 . . . . -47.16(17) ?
    C46 C45 C49 C50 . . . . 134.79(13) ?
    C54 C49 C50 C51 . . . . -0.62(19) ?
    C45 C49 C50 C51 . . . . 175.38(12) ?
    C49 C50 C51 C52 . . . . -0.7(2) ?
    C50 C51 C52 C53 . . . . 1.3(2) ?
    C51 C52 C53 C54 . . . . -0.6(2) ?
    C52 C53 C54 C49 . . . . -0.8(2) ?
    C50 C49 C54 C53 . . . . 1.35(19) ?
    C45 C49 C54 C53 . . . . -174.61(12) ?
    C47 C46 C55 C60 . . . . -54.54(16) ?
    C45 C46 C55 C60 . . . . 127.07(13) ?
    C47 C46 C55 C56 . . . . 125.28(14) ?
    C45 C46 C55 C56 . . . . -53.11(17) ?
    C60 C55 C56 C57 . . . . -0.1(2) ?
    C46 C55 C56 C57 . . . . -179.94(13) ?
    C55 C56 C57 C58 . . . . -1.0(2) ?
    C56 C57 C58 C59 . . . . 0.8(2) ?
    C57 C58 C59 C60 . . . . 0.4(2) ?
    C56 C55 C60 C59 . . . . 1.33(19) ?
    C46 C55 C60 C59 . . . . -178.84(12) ?
    C58 C59 C60 C55 . . . . -1.5(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C61 H61A N1 2_566 0.99 2.46 3.2380(17) 135.4 yes
    C61 H61B N2 . 0.99 2.40 3.2745(17) 146.3 yes
    C61 H61B N3 . 0.99 2.61 3.4923(18) 148.8 yes
    C62 H62A N4 . 0.99 2.58 3.2547(17) 125.5 yes
    C62 H62A N5 . 0.99 2.46 3.4381(17) 168.6 yes
