#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:58:08 +0300 (Thu, 05 May 2022) $
#$Revision: 275078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566113.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_1566113
loop_
_publ_author_name
'Hall, David'
'Stavrou, Kleitos'
'Duda, Eimantas'
'Danos, Andrew'
'Bagnich, Sergey'
'Warriner, Stuart'
'Slawin, Alexandra M. Z.'
'Beljonne, David'
'Köhler, Anna'
'Monkman, Andrew'
'Olivier, Yoann'
'Zysman-Colman, Eli'
_publ_section_title
;
 Diindolocarbazole - achieving multiresonant thermally activated delayed
 fluorescence without the need for acceptor units.
;
_journal_issue                   3
_journal_name_full               'Materials horizons'
_journal_page_first              1068
_journal_page_last               1080
_journal_paper_doi               10.1039/d1mh01383a
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C75 H67 N2 O'
_chemical_formula_sum            'C75 H67 N2 O'
_chemical_formula_weight         1012.37
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-08-14
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                86.2207(10)
_cell_angle_beta                 87.3777(10)
_cell_angle_gamma                69.0861(11)
_cell_formula_units_Z            2
_cell_length_a                   13.33760(16)
_cell_length_b                   15.89840(19)
_cell_length_c                   16.7118(2)
_cell_measurement_reflns_used    26863
_cell_measurement_temperature    125
_cell_measurement_theta_max      75.21
_cell_measurement_theta_min      2.65
_cell_volume                     3302.08(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37140
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.525
_diffrn_reflns_theta_min         2.651
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1078.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       0.028(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     728
_refine_ls_number_reflns         12877
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.1510
_refine_ls_shift/su_max          0.170
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5146
_refine_ls_wR_factor_ref         0.5275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12160
_reflns_number_total             12877
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1mh01383a3.cif
_cod_data_source_block           DiICzMes4
_cod_depositor_comments
'Adding full bibliography for 1566113--1566114.cif.'
_cod_database_code               1566113
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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
O81 O 1.3092(9) 0.7478(8) 1.0206(7) 0.130(3) Uani 0.5 1 d . U P . .
O82 O 0.4417(13) 0.5725(10) -0.0025(10) 0.168(5) Uani 0.5 1 d . U P . .
N1 N 0.63328(17) 0.8965(2) 0.88408(14) 0.0549(8) Uani 1 1 d . . . . .
N41 N 0.59285(15) 0.85748(12) 0.40206(11) 0.0293(5) Uani 1 1 d . . . . .
C2 C 0.7031(2) 0.8309(2) 0.93098(17) 0.0508(8) Uani 1 1 d . . . . .
C3 C 0.68167(19) 0.8389(2) 1.01264(15) 0.0498(8) Uani 1 1 d . . . . .
C4 C 0.7580(2) 0.7742(2) 1.06156(16) 0.0457(7) Uani 1 1 d . . . . .
H4 H 0.748942 0.773425 1.118280 0.055 Uiso 1 1 calc R U . . .
C5 C 0.8482(2) 0.71064(19) 1.02508(15) 0.0410(7) Uani 1 1 d . . . . .
C6 C 0.8647(2) 0.70824(19) 0.94031(16) 0.0411(7) Uani 1 1 d . . . . .
H6 H 0.926389 0.664463 0.917610 0.049 Uiso 1 1 calc R U . . .
C7 C 0.78871(18) 0.7713(2) 0.89115(15) 0.0415(7) Uani 1 1 d . . . . .
C8 C 0.76954(19) 0.8045(2) 0.80705(16) 0.0428(7) Uani 1 1 d . . . . .
C9 C 0.82343(19) 0.77587(19) 0.73581(15) 0.0389(6) Uani 1 1 d . . . . .
H9 H 0.887634 0.724403 0.735900 0.047 Uiso 1 1 calc R U . . .
C10 C 0.78380(19) 0.82239(19) 0.66372(15) 0.0388(6) Uani 1 1 d . . . . .
C11 C 0.6887(2) 0.8987(2) 0.66340(16) 0.0465(7) Uani 1 1 d . . . . .
H11 H 0.662176 0.929862 0.613877 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6323(2) 0.9296(3) 0.73503(18) 0.0545(9) Uani 1 1 d . . . . .
H12 H 0.568305 0.981226 0.734834 0.065 Uiso 1 1 calc R U . . .
C13 C 0.67284(19) 0.8827(2) 0.80546(17) 0.0497(8) Uani 1 1 d . . . . .
C14 C 0.9285(2) 0.64574(18) 1.07931(14) 0.0409(7) Uani 1 1 d . . . . .
C15 C 1.0077(2) 0.6711(2) 1.11229(16) 0.0469(7) Uani 1 1 d . . . . .
C16 C 1.0763(4) 0.6112(2) 1.1673(2) 0.0698(12) Uani 1 1 d . . . . .
H16 H 1.131133 0.627055 1.189240 0.084 Uiso 1 1 calc R U . . .
C17 C 1.0673(5) 0.5281(3) 1.1913(2) 0.0818(16) Uani 1 1 d . . . . .
C18 C 0.9910(5) 0.5044(2) 1.1577(2) 0.090(2) Uani 1 1 d . . . . .
H18 H 0.985317 0.447671 1.173017 0.108 Uiso 1 1 calc R U . . .
C19 C 0.9208(3) 0.5613(2) 1.1013(2) 0.0643(10) Uani 1 1 d . . . . .
C20 C 1.0183(2) 0.7596(2) 1.0879(2) 0.0513(8) Uani 1 1 d . . . . .
H20A H 1.060268 0.754292 1.037619 0.062 Uiso 1 1 calc R U . . .
H20B H 1.054752 0.777161 1.129914 0.062 Uiso 1 1 calc R U . . .
H20C H 0.946778 0.805536 1.080298 0.062 Uiso 1 1 calc R U . . .
C21 C 1.1411(7) 0.4652(3) 1.2522(3) 0.144(4) Uani 1 1 d . . . . .
H21A H 1.208870 0.430147 1.225686 0.173 Uiso 1 1 calc R U . . .
H21B H 1.107258 0.424109 1.277152 0.173 Uiso 1 1 calc R U . . .
H21C H 1.155271 0.500194 1.293541 0.173 Uiso 1 1 calc R U . . .
C22 C 0.8424(4) 0.5298(3) 1.0646(4) 0.102(2) Uani 1 1 d . . . . .
H22A H 0.854352 0.529223 1.006351 0.123 Uiso 1 1 calc R U . . .
H22B H 0.769369 0.570535 1.077067 0.123 Uiso 1 1 calc R U . . .
H22C H 0.851587 0.468736 1.086261 0.123 Uiso 1 1 calc R U . . .
C23 C 0.84012(18) 0.78607(17) 0.58674(14) 0.0353(6) Uani 1 1 d . . . . .
C24 C 0.9252(2) 0.81211(18) 0.55618(15) 0.0399(6) Uani 1 1 d . . . . .
C25 C 0.9822(2) 0.77083(18) 0.48817(16) 0.0413(7) Uani 1 1 d . . . . .
H25 H 1.041537 0.786193 0.467985 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9540(2) 0.70785(18) 0.44942(14) 0.0400(6) Uani 1 1 d . . . . .
C27 C 0.8684(2) 0.68483(17) 0.48017(14) 0.0377(6) Uani 1 1 d . . . . .
H27 H 0.848389 0.642274 0.453786 0.045 Uiso 1 1 calc R U . . .
C28 C 0.81110(19) 0.72238(16) 0.54859(13) 0.0335(6) Uani 1 1 d . . . . .
C29 C 0.9558(3) 0.8828(3) 0.5929(2) 0.0578(8) Uani 1 1 d . . . . .
H29A H 0.896630 0.941002 0.587772 0.069 Uiso 1 1 calc R U . . .
H29B H 1.020083 0.887586 0.565257 0.069 Uiso 1 1 calc R U . . .
H29C H 0.970678 0.866084 0.649841 0.069 Uiso 1 1 calc R U . . .
C30 C 1.0167(3) 0.6640(2) 0.37694(19) 0.0553(8) Uani 1 1 d . . . . .
H30A H 0.968916 0.677222 0.331281 0.066 Uiso 1 1 calc R U . . .
H30B H 1.047596 0.598620 0.388035 0.066 Uiso 1 1 calc R U . . .
H30C H 1.074513 0.687541 0.364207 0.066 Uiso 1 1 calc R U . . .
C31 C 0.7203(2) 0.6948(2) 0.58165(15) 0.0419(7) Uani 1 1 d . . . . .
H31A H 0.726971 0.636662 0.561059 0.050 Uiso 1 1 calc R U . . .
H31B H 0.651821 0.740482 0.565123 0.050 Uiso 1 1 calc R U . . .
H31C H 0.722661 0.689202 0.640339 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5593(2) 0.9570(3) 0.93585(17) 0.0572(10) Uani 1 1 d . . . . .
C33 C 0.4740(2) 1.0344(3) 0.91768(17) 0.0584(10) Uani 1 1 d . . . . .
H33 H 0.456964 1.056220 0.863847 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4139(2) 1.0793(3) 0.98243(17) 0.0567(10) Uani 1 1 d . . . . .
C35 C 0.2809(5) 0.6904(4) 0.5237(5) 0.224(8) Uani 1 1 d G . . . .
H35 H 0.282838 0.640455 0.558888 0.269 Uiso 1 1 calc R U . . .
C36 C 0.2556(5) 0.7753(5) 0.5536(4) 0.138(3) Uani 1 1 d G . . . .
H36 H 0.240232 0.783309 0.609231 0.166 Uiso 1 1 calc R U . . .
C37 C 0.2527(4) 0.8484(4) 0.5021(5) 0.154(4) Uani 1 1 d G . . . .
H37 H 0.235360 0.906355 0.522512 0.185 Uiso 1 1 calc R U . . .
C38 C 0.2751(4) 0.8366(4) 0.4207(4) 0.234(10) Uani 1 1 d G . . . .
H38 H 0.273095 0.886549 0.385450 0.280 Uiso 1 1 calc R U . . .
C39 C 0.3004(4) 0.7517(5) 0.3908(4) 0.59(4) Uani 1 1 d G . . . .
H39 H 0.315701 0.743696 0.335105 0.711 Uiso 1 1 calc R U . . .
C40 C 0.3033(4) 0.6786(4) 0.4423(6) 0.223(8) Uani 1 1 d G . . . .
H40 H 0.320573 0.620648 0.421823 0.267 Uiso 1 1 calc R U . . .
C42 C 0.65744(18) 0.88987(15) 0.35461(13) 0.0298(6) Uani 1 1 d . . . . .
C43 C 0.65245(17) 0.97518(14) 0.37075(13) 0.0285(6) Uani 1 1 d . . . . .
C44 C 0.72389(18) 1.00670(15) 0.32387(13) 0.0294(6) Uani 1 1 d . . . . .
H44 H 0.724844 1.065484 0.329480 0.035 Uiso 1 1 calc R U . . .
C45 C 0.79410(18) 0.94873(15) 0.26830(13) 0.0310(6) Uani 1 1 d . . . . .
C46 C 0.79653(18) 0.86022(15) 0.25805(13) 0.0303(6) Uani 1 1 d . . . . .
H46 H 0.846394 0.822761 0.221277 0.036 Uiso 1 1 calc R U . . .
C47 C 0.72463(17) 0.82868(14) 0.30272(13) 0.0284(6) Uani 1 1 d . . . . .
C48 C 0.69823(16) 0.74731(14) 0.32084(12) 0.0270(5) Uani 1 1 d . . . . .
C49 C 0.73617(17) 0.66063(15) 0.29181(13) 0.0296(6) Uani 1 1 d . . . . .
H49 H 0.790124 0.645931 0.250604 0.035 Uiso 1 1 calc R U . . .
C50 C 0.69543(18) 0.59629(15) 0.32286(13) 0.0303(6) Uani 1 1 d . . . . .
C51 C 0.61408(18) 0.61882(15) 0.38250(13) 0.0304(6) Uani 1 1 d . . . . .
H51 H 0.585568 0.574456 0.402488 0.036 Uiso 1 1 calc R U . . .
C52 C 0.57376(18) 0.70417(15) 0.41336(13) 0.0304(6) Uani 1 1 d . . . . .
H52 H 0.519411 0.718078 0.454295 0.037 Uiso 1 1 calc R U . . .
C53 C 0.61537(16) 0.76781(14) 0.38251(12) 0.0273(5) Uani 1 1 d . . . . .
C54 C 0.87418(19) 0.97925(15) 0.22103(14) 0.0326(6) Uani 1 1 d . . . . .
C55 C 0.9730(2) 0.96560(19) 0.25456(16) 0.0429(7) Uani 1 1 d . . . . .
C56 C 1.0488(3) 0.9914(3) 0.20953(18) 0.0534(8) Uani 1 1 d . . . . .
H56 H 1.115602 0.983072 0.232766 0.064 Uiso 1 1 calc R U . . .
C57 C 1.0298(3) 1.0290(2) 0.13159(17) 0.0509(8) Uani 1 1 d . . . . .
C58 C 0.9322(3) 1.04212(19) 0.10101(16) 0.0447(7) Uani 1 1 d . . . . .
H58 H 0.917814 1.068061 0.048002 0.054 Uiso 1 1 calc R U . . .
C59 C 0.8515(2) 1.01925(18) 0.14393(15) 0.0387(6) Uani 1 1 d . . . . .
C60 C 0.9992(3) 0.9225(3) 0.3363(2) 0.0651(10) Uani 1 1 d . . . . .
H60A H 0.955940 0.963855 0.376164 0.078 Uiso 1 1 calc R U . . .
H60B H 1.075575 0.908573 0.345707 0.078 Uiso 1 1 calc R U . . .
H60C H 0.983368 0.866739 0.340941 0.078 Uiso 1 1 calc R U . . .
C61 C 1.1144(4) 1.0550(4) 0.0848(2) 0.0821(14) Uani 1 1 d . . . . .
H61A H 1.086246 1.119829 0.070515 0.098 Uiso 1 1 calc R U . . .
H61B H 1.133936 1.021478 0.035835 0.098 Uiso 1 1 calc R U . . .
H61C H 1.177969 1.040575 0.117630 0.098 Uiso 1 1 calc R U . . .
C62 C 0.7454(3) 1.0349(3) 0.1068(2) 0.0672(11) Uani 1 1 d . . . . .
H62A H 0.687259 1.073557 0.140452 0.081 Uiso 1 1 calc R U . . .
H62B H 0.736019 0.977006 0.102427 0.081 Uiso 1 1 calc R U . . .
H62C H 0.743623 1.064439 0.053222 0.081 Uiso 1 1 calc R U . . .
C63 C 0.7347(2) 0.50345(16) 0.29144(15) 0.0362(6) Uani 1 1 d . . . . .
C64 C 0.6782(3) 0.4846(2) 0.23077(18) 0.0570(9) Uani 1 1 d . . . . .
C65 C 0.7164(5) 0.3983(3) 0.2015(2) 0.0880(17) Uani 1 1 d . . . . .
H65 H 0.678845 0.386006 0.159489 0.106 Uiso 1 1 calc R U . . .
C66 C 0.8047(5) 0.3309(3) 0.2303(2) 0.0822(15) Uani 1 1 d . . . . .
C67 C 0.8604(3) 0.3509(2) 0.2922(3) 0.0631(10) Uani 1 1 d . . . . .
H67 H 0.922826 0.305409 0.313169 0.076 Uiso 1 1 calc R U . . .
C68 C 0.8249(2) 0.43639(17) 0.3228(2) 0.0466(7) Uani 1 1 d . . . . .
C69 C 0.5803(5) 0.5559(3) 0.1956(3) 0.0787(13) Uani 1 1 d . . . . .
H69A H 0.599532 0.606534 0.172382 0.094 Uiso 1 1 calc R U . . .
H69B H 0.525127 0.577224 0.237804 0.094 Uiso 1 1 calc R U . . .
H69C H 0.552507 0.530525 0.153618 0.094 Uiso 1 1 calc R U . . .
C70 C 0.8496(10) 0.2368(3) 0.1981(4) 0.166(5) Uani 1 1 d . . . . .
H70A H 0.903812 0.234869 0.155913 0.199 Uiso 1 1 calc R U . . .
H70B H 0.791359 0.222269 0.175898 0.199 Uiso 1 1 calc R U . . .
H70C H 0.882635 0.192637 0.241780 0.199 Uiso 1 1 calc R U . . .
C71 C 0.8857(3) 0.4553(2) 0.3898(4) 0.0804(15) Uani 1 1 d . . . . .
H71A H 0.961770 0.417534 0.385199 0.096 Uiso 1 1 calc R U . . .
H71B H 0.856246 0.441595 0.441720 0.096 Uiso 1 1 calc R U . . .
H71C H 0.878280 0.519011 0.385621 0.096 Uiso 1 1 calc R U . . .
C72 C 0.53984(16) 0.92401(14) 0.45648(13) 0.0268(5) Uani 1 1 d . . . . .
C73 C 0.46649(16) 0.92319(14) 0.51758(12) 0.0260(5) Uani 1 1 d . . . . .
H73 H 0.444845 0.872708 0.528631 0.031 Uiso 1 1 calc R U . . .
C74 C 0.42550(16) 1.00037(14) 0.56252(13) 0.0267(5) Uani 1 1 d . . . . .
C75 C 0.5305(6) 0.6324(4) 0.7108(5) 0.177(10) Uani 0.5 1 d G . P . .
H75 H 0.527211 0.595538 0.669198 0.213 Uiso 0.5 1 calc R U P . .
C76 C 0.4783(5) 0.7252(4) 0.7029(4) 0.101(4) Uani 0.5 1 d G . P . .
H76 H 0.439264 0.751923 0.655967 0.121 Uiso 0.5 1 calc R U P . .
C77 C 0.4831(5) 0.7791(3) 0.7638(5) 0.108(5) Uani 0.5 1 d G . P . .
H77 H 0.447431 0.842608 0.758402 0.129 Uiso 0.5 1 calc R U P . .
C78 C 0.5402(7) 0.7401(5) 0.8325(6) 0.131(6) Uani 0.5 1 d G . P . .
H78 H 0.543546 0.776908 0.874070 0.158 Uiso 0.5 1 calc R U P . .
C79 C 0.5925(6) 0.6472(5) 0.8403(7) 0.150(8) Uani 0.5 1 d G . P . .
H79 H 0.631494 0.620523 0.887303 0.180 Uiso 0.5 1 calc R U P . .
C80 C 0.5876(5) 0.5933(3) 0.7795(7) 0.164(9) Uani 0.5 1 d G . P . .
H80 H 0.623327 0.529836 0.784868 0.197 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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
C2 N1 C13 106.5(2) . . ?
C2 N1 C32 107.2(2) . . ?
C13 N1 C32 145.5(3) . . ?
C42 N41 C72 106.87(18) . . ?
C42 N41 C53 107.09(17) . . ?
C72 N41 C53 145.46(19) . . ?
N1 C2 C7 115.4(3) . . ?
N1 C2 C3 114.5(2) . . ?
C7 C2 C3 129.8(3) . . ?
C2 C3 C4 114.6(2) . . ?
C2 C3 C34 103.9(3) . 2_677 ?
C4 C3 C34 141.2(2) . 2_677 ?
C3 C4 C5 119.0(2) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 C14 117.0(2) . . ?
C6 C5 C14 120.4(2) . . ?
C7 C6 C5 118.9(2) . . ?
C2 C7 C6 115.1(2) . . ?
C2 C7 C8 102.7(2) . . ?
C6 C7 C8 141.9(2) . . ?
C9 C8 C13 119.0(3) . . ?
C9 C8 C7 133.5(2) . . ?
C13 C8 C7 107.5(2) . . ?
C8 C9 C10 120.0(2) . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 C23 118.8(2) . . ?
C11 C10 C23 121.0(2) . . ?
C10 C11 C12 121.1(3) . . ?
C13 C12 C11 117.8(3) . . ?
C12 C13 N1 130.2(3) . . ?
C12 C13 C8 122.0(2) . . ?
N1 C13 C8 107.8(3) . . ?
C15 C14 C19 120.2(3) . . ?
C15 C14 C5 119.9(3) . . ?
C19 C14 C5 119.9(3) . . ?
C16 C15 C14 118.2(3) . . ?
C16 C15 C20 121.2(3) . . ?
C14 C15 C20 120.6(2) . . ?
C15 C16 C17 122.1(4) . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 C21 120.1(6) . . ?
C16 C17 C21 121.1(6) . . ?
C17 C18 C19 121.7(4) . . ?
C18 C19 C14 119.1(4) . . ?
C18 C19 C22 118.9(4) . . ?
C14 C19 C22 121.9(4) . . ?
C28 C23 C24 120.7(2) . . ?
C28 C23 C10 119.4(2) . . ?
C24 C23 C10 119.8(2) . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 C29 119.3(3) . . ?
C23 C24 C29 122.5(2) . . ?
C26 C25 C24 121.6(2) . . ?
C27 C26 C25 118.7(2) . . ?
C27 C26 C30 120.6(2) . . ?
C25 C26 C30 120.7(3) . . ?
C26 C27 C28 121.7(2) . . ?
C27 C28 C23 118.9(2) . . ?
C27 C28 C31 120.7(2) . . ?
C23 C28 C31 120.4(2) . . ?
C33 C32 N1 129.7(3) . . ?
C33 C32 C34 123.2(2) . 2_677 ?
N1 C32 C34 107.1(3) . 2_677 ?
C32 C33 C34 116.3(3) . . ?
C33 C34 C32 120.4(3) . 2_677 ?
C33 C34 C3 132.3(3) . 2_677 ?
C32 C34 C3 107.2(2) 2_677 2_677 ?
C36 C35 C40 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C35 120.0 . . ?
N41 C42 C43 114.80(19) . . ?
N41 C42 C47 114.5(2) . . ?
C43 C42 C47 130.4(2) . . ?
C42 C43 C44 114.51(19) . . ?
C42 C43 C74 103.63(18) . 2_676 ?
C44 C43 C74 141.7(2) . 2_676 ?
C43 C44 C45 118.5(2) . . ?
C46 C45 C44 123.0(2) . . ?
C46 C45 C54 117.66(19) . . ?
C44 C45 C54 119.3(2) . . ?
C47 C46 C45 119.20(19) . . ?
C42 C47 C46 114.3(2) . . ?
C42 C47 C48 103.36(19) . . ?
C46 C47 C48 142.08(18) . . ?
C49 C48 C53 118.5(2) . . ?
C49 C48 C47 133.98(19) . . ?
C53 C48 C47 107.51(17) . . ?
C50 C49 C48 120.3(2) . . ?
C49 C50 C51 119.7(2) . . ?
C49 C50 C63 120.6(2) . . ?
C51 C50 C63 119.6(2) . . ?
C52 C51 C50 122.1(2) . . ?
C53 C52 C51 117.8(2) . . ?
C52 C53 N41 130.90(19) . . ?
C52 C53 C48 121.56(19) . . ?
N41 C53 C48 107.52(18) . . ?
C55 C54 C59 120.2(2) . . ?
C55 C54 C45 119.1(2) . . ?
C59 C54 C45 120.7(2) . . ?
C56 C55 C54 119.0(3) . . ?
C56 C55 C60 119.8(3) . . ?
C54 C55 C60 121.2(2) . . ?
C55 C56 C57 122.1(3) . . ?
C58 C57 C56 117.4(2) . . ?
C58 C57 C61 122.3(3) . . ?
C56 C57 C61 120.3(3) . . ?
C57 C58 C59 123.3(3) . . ?
C54 C59 C58 118.0(2) . . ?
C54 C59 C62 121.1(2) . . ?
C58 C59 C62 120.9(2) . . ?
C68 C63 C64 120.1(3) . . ?
C68 C63 C50 120.7(2) . . ?
C64 C63 C50 119.2(2) . . ?
C65 C64 C63 118.5(4) . . ?
C65 C64 C69 120.2(3) . . ?
C63 C64 C69 121.2(3) . . ?
C66 C65 C64 123.2(4) . . ?
C65 C66 C67 117.5(3) . . ?
C65 C66 C70 124.3(6) . . ?
C67 C66 C70 118.2(6) . . ?
C68 C67 C66 120.9(4) . . ?
C63 C68 C67 119.7(3) . . ?
C63 C68 C71 120.7(2) . . ?
C67 C68 C71 119.6(3) . . ?
C73 C72 N41 129.4(2) . . ?
C73 C72 C74 123.2(2) . 2_676 ?
N41 C72 C74 107.33(18) . 2_676 ?
C72 C73 C74 117.0(2) . . ?
C73 C74 C72 119.79(19) . 2_676 ?
C73 C74 C43 132.9(2) . 2_676 ?
C72 C74 C43 107.34(18) 2_676 2_676 ?
C76 C75 C80 120.0 . . ?
C75 C76 C77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C77 C78 C79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C79 C80 C75 120.0 . . ?
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 C2 1.355(4) . ?
N1 C13 1.395(3) . ?
N1 C32 1.415(3) . ?
N41 C42 1.355(3) . ?
N41 C72 1.407(3) . ?
N41 C53 1.406(3) . ?
C2 C7 1.373(3) . ?
C2 C3 1.386(4) . ?
C3 C4 1.407(4) . ?
C3 C34 1.465(4) 2_677 ?
C4 C5 1.409(3) . ?
C5 C6 1.425(4) . ?
C5 C14 1.486(4) . ?
C6 C7 1.397(4) . ?
C7 C8 1.469(4) . ?
C8 C9 1.379(3) . ?
C8 C13 1.436(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.408(4) . ?
C10 C23 1.501(3) . ?
C11 C12 1.404(4) . ?
C12 C13 1.374(5) . ?
C14 C15 1.402(4) . ?
C14 C19 1.406(4) . ?
C15 C16 1.389(4) . ?
C15 C20 1.493(5) . ?
C16 C17 1.399(7) . ?
C17 C18 1.359(8) . ?
C17 C21 1.504(6) . ?
C18 C19 1.395(7) . ?
C19 C22 1.481(7) . ?
C23 C28 1.403(3) . ?
C23 C24 1.405(4) . ?
C24 C25 1.401(3) . ?
C24 C29 1.500(4) . ?
C25 C26 1.393(4) . ?
C26 C27 1.386(4) . ?
C26 C30 1.502(3) . ?
C27 C28 1.390(3) . ?
C28 C31 1.501(4) . ?
C32 C33 1.372(4) . ?
C32 C34 1.456(4) 2_677 ?
C33 C34 1.391(3) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C42 C43 1.378(3) . ?
C42 C47 1.385(3) . ?
C43 C44 1.412(3) . ?
C43 C74 1.462(3) 2_676 ?
C44 C45 1.416(3) . ?
C45 C46 1.418(3) . ?
C45 C54 1.497(3) . ?
C46 C47 1.399(3) . ?
C47 C48 1.467(3) . ?
C48 C49 1.399(3) . ?
C48 C53 1.440(3) . ?
C49 C50 1.383(3) . ?
C50 C51 1.403(3) . ?
C50 C63 1.501(3) . ?
C51 C52 1.394(3) . ?
C52 C53 1.380(3) . ?
C54 C55 1.395(4) . ?
C54 C59 1.395(3) . ?
C55 C56 1.394(4) . ?
C55 C60 1.485(4) . ?
C56 C57 1.392(5) . ?
C57 C58 1.360(5) . ?
C57 C61 1.505(4) . ?
C58 C59 1.407(3) . ?
C59 C62 1.503(4) . ?
C63 C68 1.388(4) . ?
C63 C64 1.399(4) . ?
C64 C65 1.395(5) . ?
C64 C69 1.504(6) . ?
C65 C66 1.360(8) . ?
C66 C67 1.417(7) . ?
C66 C70 1.525(5) . ?
C67 C68 1.394(4) . ?
C68 C71 1.516(5) . ?
C72 C73 1.384(3) . ?
C72 C74 1.447(3) 2_676 ?
C73 C74 1.405(3) . ?
C75 C76 1.3900 . ?
C75 C80 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
