#------------------------------------------------------------------------------
#$Date: 2022-03-18 12:32:04 +0200 (Fri, 18 Mar 2022) $
#$Revision: 273808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565116.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_1565116
loop_
_publ_author_name
'Wu, Ni'
'Xiao, Hui'
'Lou, Yuheng'
'Han, Mingxi'
'Guo, Zhiyong'
'Zhan, Hongbing'
_publ_section_title
;
 Manipulating the Position of Triplet Chromophores To Achieve a Dynamic
 Photoactivated Ultralong Organic Phosphorescence Effect
;
_journal_issue                   41
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              22848
_journal_page_last               22855
_journal_paper_doi               10.1021/acs.jpcc.1c06860
_journal_volume                  125
_journal_year                    2021
_chemical_formula_moiety         'C30 H19 Cl N2'
_chemical_formula_sum            'C30 H19 Cl N2'
_chemical_formula_weight         442.92
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 96.573(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.2405(8)
_cell_length_b                   29.612(2)
_cell_length_c                   16.2931(13)
_cell_measurement_reflns_used    7797
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.070
_cell_measurement_theta_min      2.132
_cell_volume                     4429.0(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20394
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.070
_diffrn_reflns_theta_min         2.323
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0425P)²+1.1900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4530
_reflns_number_total             7797
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jp1c06860_si_004.cif
_cod_data_source_block           gzy20_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2022-03-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H38 Cl2 N4'
_cod_original_formula_weight         885.84
_cod_original_formula_moiety         'C60 H38 Cl2 N4'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        4428.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565116
_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_min   0.962
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cl1 Cl 0.73638(9) 0.74212(3) -0.03485(5) 0.0647(3) Uani 1 1 d . . . . .
N1 N 0.8281(2) 0.66685(7) 0.24881(13) 0.0387(6) Uani 1 1 d . . . . .
N2 N 0.4169(2) 0.61596(7) 0.05828(13) 0.0384(6) Uani 1 1 d . . . . .
C1 C 0.6937(3) 0.70295(9) 0.03811(17) 0.0397(7) Uani 1 1 d . . . . .
C2 C 0.7779(3) 0.70060(9) 0.11291(17) 0.0412(7) Uani 1 1 d . . . . .
H2 H 0.8579 0.7195 0.1246 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7415(3) 0.66946(9) 0.17093(16) 0.0360(7) Uani 1 1 d . . . . .
C4 C 0.6220(3) 0.64181(9) 0.15336(16) 0.0363(7) Uani 1 1 d . . . . .
H4 H 0.5968 0.6214 0.1927 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5393(3) 0.64446(9) 0.07667(16) 0.0338(7) Uani 1 1 d . . . . .
C6 C 0.5764(3) 0.67486(9) 0.01821(16) 0.0387(7) Uani 1 1 d . . . . .
H6 H 0.5230 0.6763 -0.0337 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7830(3) 0.67951(9) 0.32480(17) 0.0365(7) Uani 1 1 d . . . . .
C8 C 0.6467(3) 0.69190(9) 0.34334(19) 0.0472(8) Uani 1 1 d . . . . .
H8 H 0.5676 0.6932 0.3026 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6318(4) 0.70223(10) 0.4243(2) 0.0533(9) Uani 1 1 d . . . . .
H9 H 0.5406 0.7103 0.4385 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7493(4) 0.70090(10) 0.4850(2) 0.0567(9) Uani 1 1 d . . . . .
H10 H 0.7366 0.7085 0.5391 0.068 Uiso 1 1 calc R U . . .
C11 C 0.8846(4) 0.68836(10) 0.46592(18) 0.0475(8) Uani 1 1 d . . . . .
H11 H 0.9632 0.6873 0.5070 0.057 Uiso 1 1 calc R U . . .
C12 C 0.9035(3) 0.67728(9) 0.38503(16) 0.0358(7) Uani 1 1 d . . . . .
C13 C 1.0257(3) 0.66210(8) 0.34487(16) 0.0324(7) Uani 1 1 d . . . . .
C14 C 1.1701(3) 0.65187(9) 0.37226(18) 0.0415(8) Uani 1 1 d . . . . .
H14 H 1.2057 0.6556 0.4276 0.050 Uiso 1 1 calc R U . . .
C15 C 1.2596(3) 0.63622(9) 0.31685(19) 0.0463(8) Uani 1 1 d . . . . .
H15 H 1.3563 0.6295 0.3350 0.056 Uiso 1 1 calc R U . . .
C16 C 1.2080(3) 0.63031(9) 0.23439(18) 0.0460(8) Uani 1 1 d . . . . .
H16 H 1.2707 0.6197 0.1980 0.055 Uiso 1 1 calc R U . . .
C17 C 1.0653(3) 0.63984(9) 0.20534(17) 0.0425(8) Uani 1 1 d . . . . .
H17 H 1.0304 0.6356 0.1501 0.051 Uiso 1 1 calc R U . . .
C18 C 0.9759(3) 0.65598(8) 0.26126(16) 0.0335(7) Uani 1 1 d . . . . .
C19 C 0.4146(3) 0.56948(9) 0.07282(15) 0.0360(7) Uani 1 1 d . . . . .
C20 C 0.5270(3) 0.54046(10) 0.10070(16) 0.0434(8) Uani 1 1 d . . . . .
H20 H 0.6209 0.5512 0.1154 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4955(4) 0.49542(10) 0.10599(18) 0.0502(8) Uani 1 1 d . . . . .
H21 H 0.5697 0.4753 0.1238 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3544(4) 0.47922(10) 0.08518(19) 0.0546(9) Uani 1 1 d . . . . .
H22 H 0.3352 0.4486 0.0909 0.065 Uiso 1 1 calc R U . . .
C23 C 0.2437(3) 0.50781(10) 0.05644(18) 0.0500(8) Uani 1 1 d . . . . .
H23 H 0.1502 0.4967 0.0418 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2726(3) 0.55343(9) 0.04933(16) 0.0386(7) Uani 1 1 d . . . . .
C25 C 0.1857(3) 0.59146(9) 0.01912(16) 0.0401(7) Uani 1 1 d . . . . .
C26 C 0.0402(3) 0.59693(11) -0.01175(18) 0.0504(8) Uani 1 1 d . . . . .
H26 H -0.0219 0.5721 -0.0164 0.060 Uiso 1 1 calc R U . . .
C27 C -0.0114(3) 0.63883(12) -0.03526(19) 0.0562(9) Uani 1 1 d . . . . .
H27 H -0.1084 0.6424 -0.0568 0.067 Uiso 1 1 calc R U . . .
C28 C 0.0802(3) 0.67593(11) -0.02702(19) 0.0540(9) Uani 1 1 d . . . . .
H28 H 0.0430 0.7042 -0.0426 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2249(3) 0.67219(10) 0.00355(17) 0.0442(8) Uani 1 1 d . . . . .
H29 H 0.2854 0.6974 0.0094 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2767(3) 0.62947(9) 0.02519(16) 0.0377(7) Uani 1 1 d . . . . .
Cl2 Cl -0.09850(9) 0.49491(3) 0.17058(5) 0.0741(3) Uani 1 1 d . . . . .
N3 N 0.3346(2) 0.52284(7) 0.38997(13) 0.0372(6) Uani 1 1 d . . . . .
N4 N 0.2806(3) 0.37463(7) 0.26287(14) 0.0410(6) Uani 1 1 d . . . . .
C31 C 0.0555(3) 0.47718(10) 0.23366(17) 0.0423(8) Uani 1 1 d . . . . .
C32 C 0.1306(3) 0.50742(9) 0.28693(17) 0.0414(7) Uani 1 1 d . . . . .
H32 H 0.0976 0.5369 0.2914 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2565(3) 0.49285(9) 0.33364(16) 0.0339(7) Uani 1 1 d . . . . .
C34 C 0.3068(3) 0.44930(9) 0.32533(16) 0.0360(7) Uani 1 1 d . . . . .
H34 H 0.3922 0.4399 0.3564 0.043 Uiso 1 1 calc R U . . .
C35 C 0.2309(3) 0.41984(9) 0.27114(16) 0.0350(7) Uani 1 1 d . . . . .
C36 C 0.1031(3) 0.43345(10) 0.22476(17) 0.0421(7) Uani 1 1 d . . . . .
H36 H 0.0507 0.4136 0.1885 0.051 Uiso 1 1 calc R U . . .
C37 C 0.2801(3) 0.54578(9) 0.45456(16) 0.0359(7) Uani 1 1 d . . . . .
C38 C 0.1426(3) 0.54406(10) 0.48019(18) 0.0475(8) Uani 1 1 d . . . . .
H38 H 0.0701 0.5257 0.4535 0.057 Uiso 1 1 calc R U . . .
C39 C 0.1168(4) 0.57036(12) 0.5465(2) 0.0625(10) Uani 1 1 d . . . . .
H39 H 0.0256 0.5696 0.5654 0.075 Uiso 1 1 calc R U . . .
C40 C 0.2244(4) 0.59804(12) 0.5857(2) 0.0659(11) Uani 1 1 d . . . . .
H40 H 0.2037 0.6159 0.6298 0.079 Uiso 1 1 calc R U . . .
C41 C 0.3609(4) 0.59957(10) 0.56029(18) 0.0530(9) Uani 1 1 d . . . . .
H41 H 0.4324 0.6183 0.5869 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3909(3) 0.57282(9) 0.49428(17) 0.0377(7) Uani 1 1 d . . . . .
C43 C 0.5190(3) 0.56575(9) 0.45345(17) 0.0361(7) Uani 1 1 d . . . . .
C44 C 0.6593(4) 0.58359(10) 0.4633(2) 0.0495(8) Uani 1 1 d . . . . .
H44 H 0.6869 0.6042 0.5052 0.059 Uiso 1 1 calc R U . . .
C45 C 0.7559(4) 0.57047(11) 0.4107(2) 0.0591(9) Uani 1 1 d . . . . .
H45 H 0.8500 0.5821 0.4173 0.071 Uiso 1 1 calc R U . . .
C46 C 0.7163(4) 0.54021(12) 0.3476(2) 0.0640(10) Uani 1 1 d . . . . .
H46 H 0.7842 0.5320 0.3124 0.077 Uiso 1 1 calc R U . . .
C47 C 0.5782(4) 0.52192(10) 0.33580(19) 0.0525(8) Uani 1 1 d . . . . .
H47 H 0.5517 0.5016 0.2931 0.063 Uiso 1 1 calc R U . . .
C48 C 0.4810(3) 0.53480(9) 0.38954(17) 0.0379(7) Uani 1 1 d . . . . .
C49 C 0.4163(3) 0.36155(9) 0.24043(16) 0.0382(7) Uani 1 1 d . . . . .
C50 C 0.5293(3) 0.38783(11) 0.21835(17) 0.0476(8) Uani 1 1 d . . . . .
H50 H 0.5239 0.4192 0.2183 0.057 Uiso 1 1 calc R U . . .
C51 C 0.6507(4) 0.36563(12) 0.19628(19) 0.0576(9) Uani 1 1 d . . . . .
H51 H 0.7280 0.3825 0.1807 0.069 Uiso 1 1 calc R U . . .
C52 C 0.6601(4) 0.31884(14) 0.1968(2) 0.0649(10) Uani 1 1 d . . . . .
H52 H 0.7435 0.3049 0.1821 0.078 Uiso 1 1 calc R U . . .
C53 C 0.5478(4) 0.29319(12) 0.21883(19) 0.0603(10) Uani 1 1 d . . . . .
H53 H 0.5540 0.2618 0.2185 0.072 Uiso 1 1 calc R U . . .
C54 C 0.4240(4) 0.31435(9) 0.24168(17) 0.0423(8) Uani 1 1 d . . . . .
C55 C 0.2887(4) 0.29799(9) 0.26638(17) 0.0446(8) Uani 1 1 d . . . . .
C56 C 0.2357(5) 0.25533(11) 0.2818(2) 0.0629(10) Uani 1 1 d . . . . .
H56 H 0.2908 0.2297 0.2743 0.075 Uiso 1 1 calc R U . . .
C57 C 0.1007(5) 0.25165(13) 0.3083(2) 0.0725(12) Uani 1 1 d . . . . .
H57 H 0.0655 0.2232 0.3197 0.087 Uiso 1 1 calc R U . . .
C58 C 0.0156(4) 0.28910(14) 0.3184(2) 0.0668(10) Uani 1 1 d . . . . .
H58 H -0.0765 0.2854 0.3353 0.080 Uiso 1 1 calc R U . . .
C59 C 0.0653(4) 0.33205(11) 0.30387(19) 0.0551(9) Uani 1 1 d . . . . .
H59 H 0.0086 0.3574 0.3108 0.066 Uiso 1 1 calc R U . . .
C60 C 0.2018(3) 0.33586(10) 0.27870(17) 0.0412(7) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
C18 N1 C7 108.5(2) . . ?
C18 N1 C3 125.7(2) . . ?
C7 N1 C3 125.5(2) . . ?
C19 N2 C30 108.3(2) . . ?
C19 N2 C5 125.3(2) . . ?
C30 N2 C5 126.3(2) . . ?
C2 C1 C6 122.1(3) . . ?
C2 C1 Cl1 119.5(2) . . ?
C6 C1 Cl1 118.5(2) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 N1 120.6(2) . . ?
C2 C3 N1 119.2(2) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 N2 119.9(2) . . ?
C4 C5 N2 120.0(2) . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C12 122.2(3) . . ?
C8 C7 N1 129.5(2) . . ?
C12 C7 N1 108.3(2) . . ?
C9 C8 C7 117.6(3) . . ?
C9 C8 H8 121.2 . . ?
C7 C8 H8 121.2 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 118.6(3) . . ?
C11 C12 C13 134.0(3) . . ?
C7 C12 C13 107.4(2) . . ?
C14 C13 C18 118.7(3) . . ?
C14 C13 C12 134.1(3) . . ?
C18 C13 C12 107.2(2) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C17 C18 N1 129.2(2) . . ?
C17 C18 C13 122.1(3) . . ?
N1 C18 C13 108.6(2) . . ?
C20 C19 N2 129.9(3) . . ?
C20 C19 C24 121.4(3) . . ?
N2 C19 C24 108.6(2) . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C19 119.3(3) . . ?
C23 C24 C25 133.5(3) . . ?
C19 C24 C25 107.2(2) . . ?
C26 C25 C30 118.6(3) . . ?
C26 C25 C24 134.0(3) . . ?
C30 C25 C24 107.4(2) . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 117.3(3) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 H29 121.3 . . ?
C29 C30 C25 122.0(3) . . ?
C29 C30 N2 129.5(3) . . ?
C25 C30 N2 108.5(2) . . ?
C37 N3 C48 108.3(2) . . ?
C37 N3 C33 126.4(2) . . ?
C48 N3 C33 125.3(2) . . ?
C60 N4 C49 108.8(2) . . ?
C60 N4 C35 124.9(2) . . ?
C49 N4 C35 126.3(2) . . ?
C32 C31 C36 122.2(2) . . ?
C32 C31 Cl2 119.7(2) . . ?
C36 C31 Cl2 118.0(2) . . ?
C31 C32 C33 118.3(3) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 N3 119.8(2) . . ?
C32 C33 N3 119.7(2) . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 N4 120.6(2) . . ?
C36 C35 N4 119.0(2) . . ?
C31 C36 C35 118.5(3) . . ?
C31 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C38 C37 N3 129.3(3) . . ?
C38 C37 C42 122.1(3) . . ?
N3 C37 C42 108.6(2) . . ?
C39 C38 C37 117.6(3) . . ?
C39 C38 H38 121.2 . . ?
C37 C38 H38 121.2 . . ?
C38 C39 C40 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 119.1(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C37 119.0(3) . . ?
C41 C42 C43 133.6(3) . . ?
C37 C42 C43 107.5(2) . . ?
C44 C43 C48 119.0(3) . . ?
C44 C43 C42 134.2(3) . . ?
C48 C43 C42 106.8(2) . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.1(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 121.4(3) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C46 117.5(3) . . ?
C48 C47 H47 121.2 . . ?
C46 C47 H47 121.2 . . ?
C47 C48 N3 129.4(3) . . ?
C47 C48 C43 121.8(3) . . ?
N3 C48 C43 108.8(2) . . ?
C50 C49 C54 121.8(3) . . ?
C50 C49 N4 129.6(3) . . ?
C54 C49 N4 108.6(3) . . ?
C49 C50 C51 117.4(3) . . ?
C49 C50 H50 121.3 . . ?
C51 C50 H50 121.3 . . ?
C50 C51 C52 121.7(3) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 119.5(3) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C49 119.2(3) . . ?
C53 C54 C55 133.6(3) . . ?
C49 C54 C55 107.2(3) . . ?
C56 C55 C60 118.7(3) . . ?
C56 C55 C54 133.8(3) . . ?
C60 C55 C54 107.4(3) . . ?
C57 C56 C55 118.8(3) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C58 121.7(3) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C57 C58 C59 120.9(4) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C60 C59 C58 117.4(3) . . ?
C60 C59 H59 121.3 . . ?
C58 C59 H59 121.3 . . ?
C59 C60 N4 129.6(3) . . ?
C59 C60 C55 122.4(3) . . ?
N4 C60 C55 108.0(3) . . ?
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
Cl1 C1 1.738(3) . ?
N1 C18 1.395(3) . ?
N1 C7 1.402(3) . ?
N1 C3 1.422(3) . ?
N2 C19 1.397(3) . ?
N2 C30 1.403(3) . ?
N2 C5 1.416(3) . ?
C1 C2 1.370(4) . ?
C1 C6 1.375(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(4) . ?
C7 C12 1.399(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.441(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.399(3) . ?
C14 C15 1.373(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9300 . ?
C19 C20 1.384(4) . ?
C19 C24 1.407(4) . ?
C20 C21 1.370(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.437(4) . ?
C25 C26 1.390(4) . ?
C25 C30 1.401(4) . ?
C26 C27 1.369(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9300 . ?
Cl2 C31 1.739(3) . ?
N3 C37 1.394(3) . ?
N3 C48 1.399(3) . ?
N3 C33 1.415(3) . ?
N4 C60 1.399(3) . ?
N4 C49 1.400(3) . ?
N4 C35 1.427(3) . ?
C31 C32 1.378(4) . ?
C31 C36 1.381(4) . ?
C32 C33 1.384(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(3) . ?
C34 C35 1.375(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(4) . ?
C37 C42 1.399(4) . ?
C38 C39 1.374(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.373(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.438(4) . ?
C43 C44 1.392(4) . ?
C43 C48 1.401(4) . ?
C44 C45 1.363(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.379(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.378(4) . ?
C47 H47 0.9300 . ?
C49 C50 1.383(4) . ?
C49 C54 1.400(4) . ?
C50 C51 1.383(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.388(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.367(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.392(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.440(4) . ?
C55 C56 1.388(4) . ?
C55 C60 1.407(4) . ?
C56 C57 1.370(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.380(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.382(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.374(4) . ?
C59 H59 0.9300 . ?
