#------------------------------------------------------------------------------
#$Date: 2024-09-06 01:10:53 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294416 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/34/7133422.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_7133422
loop_
_publ_author_name
'Nanda, Gyana Prakash'
'Chand, Savita'
'Rajamanickam, Suresh'
'Rajamalli, Pachaiyappan'
_publ_section_title
;
 Single-component TADF gels: study of the positional isomer effect on
 gelation and morphological effect on conductivity.
;
_journal_issue                   69
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9234
_journal_page_last               9237
_journal_paper_doi               10.1039/d4cc02096k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C58 H62 N4 O2.5'
_chemical_formula_weight         855.11
_chemical_name_systematic        4BPy-mDTC
_chemical_properties_physical    Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-01-31 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                95.049(7)
_cell_angle_beta                 93.580(7)
_cell_angle_gamma                102.198(7)
_cell_formula_units_Z            2
_cell_length_a                   12.2185(17)
_cell_length_b                   12.7948(17)
_cell_length_c                   16.259(2)
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.61
_cell_volume                     2466.2(6)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         1.637
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DFM'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         11327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0590
_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)+(0.1014P)²+1.9169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9440
_reflns_number_total             11327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02096k2.cif
_cod_data_source_block           4BPyMDTC_reduced1_a
_cod_depositor_comments          'Adding full bibliography for 7133422.cif.'
_cod_original_cell_volume        2466.1(6)
_cod_original_formula_sum        'C58 H62 N4 O2.50'
_cod_database_code               7133422
_shelx_shelxl_version_number     2019/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.71305(11) 0.27115(12) 0.40181(8) 0.0351(3) Uani 1 1 d . . . . .
O2 O 0.500000 0.000000 1.000000 0.156(3) Uani 1 2 d S . P . .
O3 O 0.5418(3) 0.1067(2) 0.25567(18) 0.1077(10) Uani 1 1 d . . . . .
N1 N 0.25342(11) 0.35070(11) 0.31931(8) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.75824(15) 0.46698(17) 0.14995(11) 0.0432(4) Uani 1 1 d . . . . .
N3 N 0.38395(11) 0.23807(11) 0.57850(8) 0.0207(3) Uani 1 1 d . . . . .
N4 N 0.4337(2) -0.0138(2) 0.32684(19) 0.0717(7) Uani 1 1 d . . . . .
C1 C 0.68234(14) 0.36825(15) 0.28916(10) 0.0256(3) Uani 1 1 d . . . . .
C2 C 0.66064(15) 0.46723(15) 0.27394(12) 0.0314(4) Uani 1 1 d . . . . .
H2 H 0.619328 0.503004 0.310378 0.038 Uiso 1 1 calc R U . . .
C3 C 0.70066(17) 0.51285(18) 0.20427(13) 0.0395(5) Uani 1 1 d . . . . .
H3 H 0.686120 0.581018 0.194667 0.047 Uiso 1 1 calc R U . . .
C4 C 0.77838(18) 0.3725(2) 0.16594(12) 0.0430(5) Uani 1 1 d . . . . .
H4 H 0.819608 0.338539 0.128233 0.052 Uiso 1 1 calc R U . . .
C5 C 0.74341(17) 0.31997(18) 0.23383(11) 0.0354(4) Uani 1 1 d . . . . .
H5 H 0.760791 0.252572 0.242308 0.042 Uiso 1 1 calc R U . . .
C6 C 0.64766(14) 0.31313(14) 0.36414(10) 0.0236(3) Uani 1 1 d . . . . .
C7 C 0.53238(13) 0.30933(13) 0.39197(9) 0.0210(3) Uani 1 1 d . . . . .
C8 C 0.44606(13) 0.33074(13) 0.34037(9) 0.0206(3) Uani 1 1 d . . . . .
H8 H 0.459703 0.350875 0.286451 0.025 Uiso 1 1 calc R U . . .
C9 C 0.33995(13) 0.32231(12) 0.36861(9) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.31895(13) 0.29139(13) 0.44717(9) 0.0201(3) Uani 1 1 d . . . . .
H10 H 0.245882 0.285172 0.465745 0.024 Uiso 1 1 calc R U . . .
C11 C 0.40556(13) 0.26952(13) 0.49862(9) 0.0200(3) Uani 1 1 d . . . . .
C12 C 0.51225(13) 0.27833(13) 0.47107(9) 0.0214(3) Uani 1 1 d . . . . .
H12 H 0.571295 0.263359 0.505797 0.026 Uiso 1 1 calc R U . . .
C13 C 0.19874(12) 0.43268(12) 0.34337(9) 0.0177(3) Uani 1 1 d . . . . .
C14 C 0.13176(12) 0.45137(12) 0.27501(9) 0.0170(3) Uani 1 1 d . . . . .
C15 C 0.14685(12) 0.37788(12) 0.20592(9) 0.0174(3) Uani 1 1 d . . . . .
C16 C 0.22377(13) 0.31877(12) 0.23489(9) 0.0184(3) Uani 1 1 d . . . . .
C17 C 0.29519(13) 0.15733(12) 0.59732(9) 0.0192(3) Uani 1 1 d . . . . .
C18 C 0.30488(13) 0.14810(12) 0.68303(9) 0.0186(3) Uani 1 1 d . . . . .
C19 C 0.40392(13) 0.22623(13) 0.71789(9) 0.0201(3) Uani 1 1 d . . . . .
C20 C 0.45007(13) 0.28025(13) 0.65234(9) 0.0208(3) Uani 1 1 d . . . . .
C21 C 0.20723(13) 0.49476(13) 0.41946(9) 0.0202(3) Uani 1 1 d . . . . .
H21 H 0.252448 0.482189 0.465669 0.024 Uiso 1 1 calc R U . . .
C22 C 0.14743(13) 0.57521(13) 0.42514(9) 0.0213(3) Uani 1 1 d . . . . .
H22 H 0.151713 0.617613 0.476714 0.026 Uiso 1 1 calc R U . . .
C23 C 0.08024(13) 0.59716(12) 0.35765(9) 0.0196(3) Uani 1 1 d . . . . .
C24 C 0.07256(13) 0.53355(12) 0.28246(9) 0.0183(3) Uani 1 1 d . . . . .
H24 H 0.027131 0.546055 0.236342 0.022 Uiso 1 1 calc R U . . .
C25 C 0.10231(13) 0.35900(12) 0.12323(9) 0.0186(3) Uani 1 1 d . . . . .
H25 H 0.050747 0.399132 0.103624 0.022 Uiso 1 1 calc R U . . .
C26 C 0.13350(13) 0.28149(13) 0.06972(9) 0.0203(3) Uani 1 1 d . . . . .
C27 C 0.20984(14) 0.22322(13) 0.10112(10) 0.0233(3) Uani 1 1 d . . . . .
H27 H 0.230515 0.169601 0.064874 0.028 Uiso 1 1 calc R U . . .
C28 C 0.25604(14) 0.24063(13) 0.18247(10) 0.0219(3) Uani 1 1 d . . . . .
H28 H 0.307918 0.200674 0.201818 0.026 Uiso 1 1 calc R U . . .
C29 C 0.20918(13) 0.08972(13) 0.54593(9) 0.0213(3) Uani 1 1 d . . . . .
H29 H 0.202849 0.094216 0.487877 0.026 Uiso 1 1 calc R U . . .
C30 C 0.13289(13) 0.01540(13) 0.58265(9) 0.0210(3) Uani 1 1 d . . . . .
H30 H 0.073069 -0.030619 0.548277 0.025 Uiso 1 1 calc R U . . .
C31 C 0.13940(13) 0.00452(12) 0.66830(9) 0.0192(3) Uani 1 1 d . . . . .
C32 C 0.22744(13) 0.07176(12) 0.71802(9) 0.0195(3) Uani 1 1 d . . . . .
H32 H 0.234950 0.065784 0.775827 0.023 Uiso 1 1 calc R U . . .
C33 C 0.45375(13) 0.25386(13) 0.79878(10) 0.0227(3) Uani 1 1 d . . . . .
H33 H 0.421997 0.216948 0.842798 0.027 Uiso 1 1 calc R U . . .
C34 C 0.54962(14) 0.33526(14) 0.81470(10) 0.0239(3) Uani 1 1 d . . . . .
C35 C 0.59344(14) 0.38830(14) 0.74741(10) 0.0260(3) Uani 1 1 d . . . . .
H35 H 0.658787 0.444483 0.758043 0.031 Uiso 1 1 calc R U . . .
C36 C 0.54586(14) 0.36246(14) 0.66679(10) 0.0241(3) Uani 1 1 d . . . . .
H36 H 0.577513 0.399569 0.622834 0.029 Uiso 1 1 calc R U . . .
C37 C 0.01714(14) 0.68763(13) 0.37029(10) 0.0228(3) Uani 1 1 d . . . . .
C38 C -0.03411(17) 0.71467(15) 0.28860(10) 0.0296(4) Uani 1 1 d . . . . .
H38A H -0.073970 0.772632 0.299854 0.044 Uiso 1 1 calc R U . . .
H38B H -0.086938 0.650809 0.261157 0.044 Uiso 1 1 calc R U . . .
H38C H 0.025768 0.737894 0.252506 0.044 Uiso 1 1 calc R U . . .
C39 C 0.08548(15) 0.25674(14) -0.02124(10) 0.0249(3) Uani 1 1 d . . . . .
C40 C 0.02358(19) 0.34189(19) -0.04790(11) 0.0415(5) Uani 1 1 d . . . . .
H40A H -0.003374 0.325094 -0.106604 0.062 Uiso 1 1 calc R U . . .
H40B H 0.074915 0.412708 -0.039572 0.062 Uiso 1 1 calc R U . . .
H40C H -0.040489 0.342456 -0.014606 0.062 Uiso 1 1 calc R U . . .
C41 C 0.04946(13) -0.07784(12) 0.70374(10) 0.0215(3) Uani 1 1 d . . . . .
C42 C 0.03141(15) -0.18778(13) 0.65221(11) 0.0274(4) Uani 1 1 d . . . . .
H42A H -0.020834 -0.241441 0.678406 0.041 Uiso 1 1 calc R U . . .
H42B H 0.103502 -0.209387 0.649284 0.041 Uiso 1 1 calc R U . . .
H42C H 0.000072 -0.182538 0.596137 0.041 Uiso 1 1 calc R U . . .
C43 C 0.60777(15) 0.37121(15) 0.90195(10) 0.0289(4) Uani 1 1 d . . . . .
C44 C 0.54793(17) 0.30667(18) 0.96718(11) 0.0388(5) Uani 1 1 d . . . . .
H44A H 0.587461 0.332129 1.021930 0.058 Uiso 1 1 calc R U . . .
H44B H 0.547556 0.230336 0.954127 0.058 Uiso 1 1 calc R U . . .
H44C H 0.470429 0.316163 0.967314 0.058 Uiso 1 1 calc R U . . .
C45 C 0.09693(18) 0.79049(14) 0.41156(11) 0.0335(4) Uani 1 1 d . . . . .
H45A H 0.055367 0.847778 0.419440 0.050 Uiso 1 1 calc R U . . .
H45B H 0.157931 0.812623 0.376139 0.050 Uiso 1 1 calc R U . . .
H45C H 0.128461 0.776792 0.465450 0.050 Uiso 1 1 calc R U . . .
C46 C -0.07787(18) 0.65260(17) 0.42598(12) 0.0367(4) Uani 1 1 d . . . . .
H46A H -0.120536 0.709116 0.433230 0.055 Uiso 1 1 calc R U . . .
H46B H -0.045851 0.640263 0.480120 0.055 Uiso 1 1 calc R U . . .
H46C H -0.127954 0.586047 0.400183 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0057(2) 0.1463(2) -0.03186(13) 0.0525(6) Uani 1 1 d . . . . .
H47A H -0.023990 0.128696 -0.089974 0.079 Uiso 1 1 calc R U . . .
H47B H -0.056524 0.147276 0.003198 0.079 Uiso 1 1 calc R U . . .
H47C H 0.046477 0.092120 -0.015634 0.079 Uiso 1 1 calc R U . . .
C48 C 0.18072(17) 0.25501(18) -0.07817(11) 0.0360(4) Uani 1 1 d . . . . .
H48A H 0.148941 0.236427 -0.135757 0.054 Uiso 1 1 calc R U . . .
H48B H 0.222596 0.201398 -0.062471 0.054 Uiso 1 1 calc R U . . .
H48C H 0.231465 0.326115 -0.072644 0.054 Uiso 1 1 calc R U . . .
C49 C 0.08062(16) -0.09189(14) 0.79425(10) 0.0284(4) Uani 1 1 d . . . . .
H49A H 0.024022 -0.149438 0.812724 0.043 Uiso 1 1 calc R U . . .
H49B H 0.083449 -0.024566 0.828916 0.043 Uiso 1 1 calc R U . . .
H49C H 0.154324 -0.110643 0.798981 0.043 Uiso 1 1 calc R U . . .
C50 C -0.06146(15) -0.03941(15) 0.69978(12) 0.0301(4) Uani 1 1 d . . . . .
H50A H -0.120190 -0.092745 0.720682 0.045 Uiso 1 1 calc R U . . .
H50B H -0.083438 -0.030496 0.642255 0.045 Uiso 1 1 calc R U . . .
H50C H -0.051515 0.029519 0.733893 0.045 Uiso 1 1 calc R U . . .
C51 C 0.72931(16) 0.35700(19) 0.90423(12) 0.0386(5) Uani 1 1 d . . . . .
H51A H 0.767856 0.385303 0.958844 0.058 Uiso 1 1 calc R U . . .
H51B H 0.768210 0.396164 0.861547 0.058 Uiso 1 1 calc R U . . .
H51C H 0.729595 0.280454 0.893768 0.058 Uiso 1 1 calc R U . . .
C52 C 0.60839(17) 0.49089(16) 0.92379(11) 0.0359(4) Uani 1 1 d . . . . .
H52A H 0.643425 0.514164 0.980142 0.054 Uiso 1 1 calc R U . . .
H52B H 0.531017 0.501051 0.920551 0.054 Uiso 1 1 calc R U . . .
H52C H 0.651129 0.533637 0.884587 0.054 Uiso 1 1 calc R U . . .
C53 C 0.5277(3) 0.0540(2) 0.3152(2) 0.0760(9) Uani 1 1 d . . . . .
H53 H 0.589039 0.062728 0.355990 0.091 Uiso 1 1 calc R U . . .
C54 C 0.4478(11) 0.0472(5) 1.0574(6) 0.232(6) Uani 1 1 d . . . . .
C55 C 0.3373(4) -0.0420(5) 0.2631(4) 0.138(2) Uani 1 1 d . . . . .
H55A H 0.314233 -0.120431 0.251887 0.208 Uiso 1 1 calc R U . . .
H55B H 0.359342 -0.011000 0.212077 0.208 Uiso 1 1 calc R U . . .
H55C H 0.274404 -0.013435 0.283284 0.208 Uiso 1 1 calc R U . . .
C56 C 0.4213(3) -0.0714(3) 0.3995(2) 0.0803(10) Uani 1 1 d . . . . .
H56A H 0.393243 -0.148331 0.382456 0.120 Uiso 1 1 calc R U . . .
H56B H 0.367923 -0.044802 0.433927 0.120 Uiso 1 1 calc R U . . .
H56C H 0.494334 -0.060180 0.431376 0.120 Uiso 1 1 calc R U . . .
C57 C 0.3927(7) -0.0151(12) 0.9275(8) 0.274(6) Uani 1 1 d . . . . .
C58 C 0.3179(6) 0.0433(6) 0.9528(6) 0.185(4) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C54 O2 C54 180.0(5) 2_657 . ?
C54 O2 C57 93.4(7) 2_657 2_657 ?
C54 O2 C57 86.6(7) . 2_657 ?
C54 O2 C57 86.6(7) 2_657 . ?
C54 O2 C57 93.4(7) . . ?
C57 O2 C57 180.0 2_657 . ?
C13 N1 C16 108.11(12) . . ?
C13 N1 C9 124.25(12) . . ?
C16 N1 C9 126.51(13) . . ?
C4 N2 C3 116.30(17) . . ?
C17 N3 C20 107.97(12) . . ?
C17 N3 C11 126.19(13) . . ?
C20 N3 C11 125.81(13) . . ?
C53 N4 C56 122.3(3) . . ?
C53 N4 C55 122.0(3) . . ?
C56 N4 C55 115.6(3) . . ?
C2 C1 C5 118.13(17) . . ?
C2 C1 C6 123.40(15) . . ?
C5 C1 C6 118.41(16) . . ?
C1 C2 C3 118.52(18) . . ?
N2 C3 C2 124.1(2) . . ?
N2 C4 C5 124.53(19) . . ?
C4 C5 C1 118.40(19) . . ?
O1 C6 C7 120.26(15) . . ?
O1 C6 C1 119.85(15) . . ?
C7 C6 C1 119.90(14) . . ?
C8 C7 C12 120.51(14) . . ?
C8 C7 C6 121.93(14) . . ?
C12 C7 C6 117.49(14) . . ?
C9 C8 C7 119.30(14) . . ?
C8 C9 C10 120.66(14) . . ?
C8 C9 N1 120.02(13) . . ?
C10 C9 N1 119.23(14) . . ?
C9 C10 C11 119.90(14) . . ?
C12 C11 C10 119.85(14) . . ?
C12 C11 N3 120.37(14) . . ?
C10 C11 N3 119.77(14) . . ?
C11 C12 C7 119.77(14) . . ?
C21 C13 N1 129.60(14) . . ?
C21 C13 C14 121.16(14) . . ?
N1 C13 C14 109.17(13) . . ?
C24 C14 C13 120.02(13) . . ?
C24 C14 C15 133.08(14) . . ?
C13 C14 C15 106.79(13) . . ?
C25 C15 C16 120.00(13) . . ?
C25 C15 C14 132.99(14) . . ?
C16 C15 C14 107.02(13) . . ?
C28 C16 N1 130.11(14) . . ?
C28 C16 C15 120.98(14) . . ?
N1 C16 C15 108.88(13) . . ?
C29 C17 N3 130.40(14) . . ?
C29 C17 C18 120.61(14) . . ?
N3 C17 C18 108.96(13) . . ?
C32 C18 C17 120.60(14) . . ?
C32 C18 C19 132.42(14) . . ?
C17 C18 C19 106.96(13) . . ?
C33 C19 C20 120.56(14) . . ?
C33 C19 C18 132.42(14) . . ?
C20 C19 C18 107.00(13) . . ?
C36 C20 N3 130.28(14) . . ?
C36 C20 C19 120.61(14) . . ?
N3 C20 C19 109.10(13) . . ?
C22 C21 C13 117.58(14) . . ?
C21 C22 C23 122.91(14) . . ?
C24 C23 C22 118.40(14) . . ?
C24 C23 C37 122.66(14) . . ?
C22 C23 C37 118.93(13) . . ?
C23 C24 C14 119.93(14) . . ?
C26 C25 C15 120.02(14) . . ?
C25 C26 C27 118.38(14) . . ?
C25 C26 C39 121.89(14) . . ?
C27 C26 C39 119.72(14) . . ?
C28 C27 C26 122.96(14) . . ?
C27 C28 C16 117.67(15) . . ?
C30 C29 C17 117.43(14) . . ?
C29 C30 C31 123.50(14) . . ?
C32 C31 C30 117.86(14) . . ?
C32 C31 C41 122.26(14) . . ?
C30 C31 C41 119.86(14) . . ?
C31 C32 C18 119.98(14) . . ?
C34 C33 C19 119.89(15) . . ?
C33 C34 C35 118.06(14) . . ?
C33 C34 C43 122.83(14) . . ?
C35 C34 C43 119.10(14) . . ?
C36 C35 C34 123.21(15) . . ?
C35 C36 C20 117.66(15) . . ?
C23 C37 C38 112.46(13) . . ?
C23 C37 C46 108.62(14) . . ?
C38 C37 C46 108.53(15) . . ?
C23 C37 C45 110.31(14) . . ?
C38 C37 C45 107.41(14) . . ?
C46 C37 C45 109.46(15) . . ?
C47 C39 C40 110.07(18) . . ?
C47 C39 C48 108.92(17) . . ?
C40 C39 C48 107.34(15) . . ?
C47 C39 C26 108.63(15) . . ?
C40 C39 C26 111.69(14) . . ?
C48 C39 C26 110.17(14) . . ?
C31 C41 C49 112.41(13) . . ?
C31 C41 C50 108.85(13) . . ?
C49 C41 C50 108.04(14) . . ?
C31 C41 C42 110.10(13) . . ?
C49 C41 C42 108.54(14) . . ?
C50 C41 C42 108.82(14) . . ?
C44 C43 C51 108.47(16) . . ?
C44 C43 C34 112.01(14) . . ?
C51 C43 C34 109.78(15) . . ?
C44 C43 C52 108.76(16) . . ?
C51 C43 C52 108.96(15) . . ?
C34 C43 C52 108.81(15) . . ?
O3 C53 N4 124.8(4) . . ?
C58 C57 O2 110.3(9) . . ?
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
O1 C6 1.217(2) . ?
O2 C54 1.335(7) 2_657 ?
O2 C54 1.335(7) . ?
O2 C57 1.675(10) 2_657 ?
O2 C57 1.675(10) . ?
O3 C53 1.228(4) . ?
N1 C13 1.399(2) . ?
N1 C16 1.3996(19) . ?
N1 C9 1.4141(19) . ?
N2 C4 1.328(3) . ?
N2 C3 1.334(3) . ?
N3 C17 1.400(2) . ?
N3 C20 1.4020(19) . ?
N3 C11 1.4170(19) . ?
N4 C53 1.320(4) . ?
N4 C56 1.446(4) . ?
N4 C55 1.481(6) . ?
C1 C2 1.387(3) . ?
C1 C5 1.389(2) . ?
C1 C6 1.501(2) . ?
C2 C3 1.389(3) . ?
C4 C5 1.386(3) . ?
C6 C7 1.499(2) . ?
C7 C8 1.394(2) . ?
C7 C12 1.400(2) . ?
C8 C9 1.388(2) . ?
C9 C10 1.393(2) . ?
C10 C11 1.398(2) . ?
C11 C12 1.390(2) . ?
C13 C21 1.396(2) . ?
C13 C14 1.407(2) . ?
C14 C24 1.398(2) . ?
C14 C15 1.447(2) . ?
C15 C25 1.399(2) . ?
C15 C16 1.409(2) . ?
C16 C28 1.393(2) . ?
C17 C29 1.389(2) . ?
C17 C18 1.409(2) . ?
C18 C32 1.395(2) . ?
C18 C19 1.445(2) . ?
C19 C33 1.397(2) . ?
C19 C20 1.404(2) . ?
C20 C36 1.390(2) . ?
C21 C22 1.383(2) . ?
C22 C23 1.413(2) . ?
C23 C24 1.394(2) . ?
C23 C37 1.527(2) . ?
C25 C26 1.391(2) . ?
C26 C27 1.410(2) . ?
C26 C39 1.537(2) . ?
C27 C28 1.385(2) . ?
C29 C30 1.387(2) . ?
C30 C31 1.411(2) . ?
C31 C32 1.389(2) . ?
C31 C41 1.532(2) . ?
C33 C34 1.387(2) . ?
C34 C35 1.412(2) . ?
C34 C43 1.533(2) . ?
C35 C36 1.383(2) . ?
C37 C38 1.531(2) . ?
C37 C46 1.533(2) . ?
C37 C45 1.534(2) . ?
C39 C47 1.526(3) . ?
C39 C40 1.529(3) . ?
C39 C48 1.534(2) . ?
C41 C49 1.532(2) . ?
C41 C50 1.536(2) . ?
C41 C42 1.539(2) . ?
C43 C44 1.529(3) . ?
C43 C51 1.532(3) . ?
C43 C52 1.539(3) . ?
C57 C58 1.357(13) . ?
