# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3BPy-pDTC
_database_code_depnum_ccdc_archive 'CCDC 2116276'
loop_
_audit_author_name
_audit_author_address
'Bahadur Sk'
;Indian Institute of Science Bangalore
India
;
_audit_update_record             
;
2021-10-16 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
(4-(3,6-di-tert-butyl-9H-carbazol-9-yl)phenyl)(6-(3,6-di-tert-butyl-9H-carbazol-9-yl)pyridin-3-yl)methanone
_chemical_name_common            3BPy-pDTC
_chemical_melting_point          415
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H55 N3 O'
_chemical_formula_weight         737.99

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 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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.1420(5)
_cell_length_b                   16.9301(4)
_cell_length_c                   23.0145(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.9490(10)
_cell_angle_gamma                90
_cell_volume                     8421.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      3.3160
_cell_measurement_theta_max      66.6938

_exptl_crystal_description       Lump
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.526
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            58072
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.044
_diffrn_reflns_theta_max         66.740
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             14766
_reflns_number_gt                12150
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+4.2128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14766
_refine_ls_number_parameters     1073
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.01219(7) 0.45275(9) 0.77091(7) 0.0385(3) Uani 1 1 d . . . . .
O2 O 0.09951(7) 0.26360(8) 0.15118(7) 0.0344(3) Uani 1 1 d . . . . .
N1 N 1.11154(7) 0.59402(9) 1.04312(7) 0.0261(3) Uani 1 1 d . . . . .
N2 N 0.74597(7) 0.60397(9) 0.64984(7) 0.0249(3) Uani 1 1 d . . . . .
N3 N -0.11310(7) 0.04398(9) -0.02288(7) 0.0254(3) Uani 1 1 d . . . . .
N4 N 0.24369(7) 0.04883(9) 0.38197(7) 0.0273(3) Uani 1 1 d . . . . .
C1 C 1.05918(12) 0.85060(16) 1.21658(15) 0.0605(8) Uani 1 1 d . . . . .
H1A H 1.1033 0.8543 1.2230 0.091 Uiso 1 1 calc R U . . .
H1B H 1.0504 0.8826 1.2479 0.091 Uiso 1 1 calc R U . . .
H1C H 1.0347 0.8701 1.1750 0.091 Uiso 1 1 calc R U . . .
C2 C 1.04223(9) 0.76406(14) 1.22267(10) 0.0372(5) Uani 1 1 d . . . . .
C3 C 1.05725(9) 0.71561(12) 1.17380(9) 0.0292(4) Uani 1 1 d . . . . .
C4 C 1.11428(8) 0.67945(11) 1.18732(9) 0.0268(4) Uani 1 1 d . . . . .
H4 H 1.1437 0.6810 1.2286 0.032 Uiso 1 1 calc R U . . .
C5 C 1.12882(8) 0.64084(11) 1.14097(8) 0.0241(4) Uani 1 1 d . . . . .
C6 C 1.08562(8) 0.63652(11) 1.08031(9) 0.0252(4) Uani 1 1 d . . . . .
C7 C 1.08036(8) 0.57028(11) 0.98122(8) 0.0256(4) Uani 1 1 d . . . . .
N5 N 1.03940(9) 0.62154(11) 0.94147(9) 0.0405(4) Uani 1 1 d . . . . .
C9 C 1.00695(9) 0.59695(12) 0.88179(9) 0.0318(4) Uani 1 1 d . . . . .
H9 H 0.9768 0.6309 0.8543 0.038 Uiso 1 1 calc R U . . .
C10 C 1.01742(8) 0.52315(11) 0.86094(9) 0.0264(4) Uani 1 1 d . . . . .
C11 C 0.98601(9) 0.49729(11) 0.79543(9) 0.0277(4) Uani 1 1 d . . . . .
C12 C 0.92299(9) 0.52773(11) 0.76012(9) 0.0268(4) Uani 1 1 d . . . . .
C13 C 0.90636(10) 0.54233(13) 0.69673(9) 0.0349(5) Uani 1 1 d . . . . .
H13 H 0.9359 0.5333 0.6775 0.042 Uiso 1 1 calc R U . . .
C14 C 0.84922(8) 0.56907(12) 0.66154(8) 0.0275(4) Uani 1 1 d . . . . .
H14 H 0.8396 0.5805 0.6187 0.033 Uiso 1 1 calc R U . . .
C15 C 0.80570(8) 0.57945(11) 0.68807(8) 0.0243(4) Uani 1 1 d . . . . .
C16 C 0.71329(8) 0.57617(11) 0.58903(8) 0.0239(4) Uani 1 1 d . . . . .
C17 C 0.65129(8) 0.60062(10) 0.57130(8) 0.0232(4) Uani 1 1 d . . . . .
C18 C 0.60892(8) 0.58010(11) 0.51315(8) 0.0246(4) Uani 1 1 d . . . . .
H18 H 0.5671 0.5968 0.5014 0.030 Uiso 1 1 calc R U . . .
C19 C 0.62711(8) 0.53534(11) 0.47198(8) 0.0257(4) Uani 1 1 d . . . . .
C20 C 0.58003(9) 0.51198(12) 0.40821(9) 0.0311(4) Uani 1 1 d . . . . .
C21 C 0.52690(13) 0.46534(17) 0.41761(12) 0.0561(7) Uani 1 1 d . . . . .
H21A H 0.4968 0.4501 0.3770 0.084 Uiso 1 1 calc R U . . .
H21B H 0.5066 0.4985 0.4396 0.084 Uiso 1 1 calc R U . . .
H21C H 0.5435 0.4178 0.4422 0.084 Uiso 1 1 calc R U . . .
C22 C 1.37387(10) 0.45395(13) 1.22279(11) 0.0399(5) Uani 1 1 d . . . . .
H22A H 1.3449 0.4205 1.2339 0.060 Uiso 1 1 calc R U . . .
H22B H 1.4156 0.4475 1.2538 0.060 Uiso 1 1 calc R U . . .
H22C H 1.3739 0.4384 1.1818 0.060 Uiso 1 1 calc R U . . .
C23 C 1.35403(9) 0.54039(12) 1.22097(9) 0.0309(4) Uani 1 1 d . . . . .
C24 C 1.28884(8) 0.55197(11) 1.17309(9) 0.0260(4) Uani 1 1 d . . . . .
C25 C 1.24245(8) 0.59001(11) 1.18726(9) 0.0259(4) Uani 1 1 d . . . . .
H25 H 1.2502 0.6086 1.2283 0.031 Uiso 1 1 calc R U . . .
C26 C 1.18431(8) 0.60096(10) 1.14109(8) 0.0238(4) Uani 1 1 d . . . . .
C27 C 0.97366(9) 0.75825(14) 1.21368(11) 0.0392(5) Uani 1 1 d . . . . .
H27A H 0.9489 0.7837 1.1744 0.059 Uiso 1 1 calc R U . . .
H27B H 0.9663 0.7848 1.2483 0.059 Uiso 1 1 calc R U . . .
H27C H 0.9618 0.7025 1.2126 0.059 Uiso 1 1 calc R U . . .
C28 C 1.07889(12) 0.7342(2) 1.28838(11) 0.0624(8) Uani 1 1 d . . . . .
H28A H 1.0728 0.6771 1.2903 0.094 Uiso 1 1 calc R U . . .
H28B H 1.0643 0.7610 1.3183 0.094 Uiso 1 1 calc R U . . .
H28C H 1.1230 0.7454 1.2985 0.094 Uiso 1 1 calc R U . . .
C29 C 1.01484(9) 0.70988(12) 1.11249(9) 0.0323(4) Uani 1 1 d . . . . .
H29 H 0.9756 0.7343 1.1027 0.039 Uiso 1 1 calc R U . . .
C30 C 1.02737(8) 0.67039(12) 1.06555(9) 0.0299(4) Uani 1 1 d . . . . .
H30 H 0.9973 0.6666 1.0248 0.036 Uiso 1 1 calc R U . . .
C31 C 1.17219(8) 0.57296(10) 1.08064(8) 0.0245(4) Uani 1 1 d . . . . .
C32 C 1.21841(9) 0.53621(11) 1.06487(9) 0.0273(4) Uani 1 1 d . . . . .
H32 H 1.2109 0.5184 1.0237 0.033 Uiso 1 1 calc R U . . .
C33 C 1.27550(9) 0.52660(11) 1.11130(9) 0.0278(4) Uani 1 1 d . . . . .
H33 H 1.3074 0.5016 1.1011 0.033 Uiso 1 1 calc R U . . .
C8 C 1.09168(8) 0.49682(11) 0.96265(8) 0.0259(4) Uani 1 1 d . . . . .
H8 H 1.1202 0.4622 0.9913 0.031 Uiso 1 1 calc R U . . .
C35 C 1.06143(9) 0.47390(12) 0.90245(9) 0.0303(4) Uani 1 1 d . . . . .
H35 H 1.0704 0.4240 0.8887 0.036 Uiso 1 1 calc R U . . .
C36 C 0.70469(8) 0.64826(10) 0.66900(8) 0.0237(4) Uani 1 1 d . . . . .
C37 C 0.71562(9) 0.69408(11) 0.72228(8) 0.0267(4) Uani 1 1 d . . . . .
H37 H 0.7555 0.6963 0.7540 0.032 Uiso 1 1 calc R U . . .
C38 C 0.66642(9) 0.73625(11) 0.72741(9) 0.0278(4) Uani 1 1 d . . . . .
H38 H 0.6734 0.7682 0.7632 0.033 Uiso 1 1 calc R U . . .
C39 C 0.60646(9) 0.73403(11) 0.68200(9) 0.0266(4) Uani 1 1 d . . . . .
C40 C 0.59697(8) 0.68833(10) 0.62937(8) 0.0242(4) Uani 1 1 d . . . . .
H40 H 0.5569 0.6855 0.5981 0.029 Uiso 1 1 calc R U . . .
C41 C 0.64602(8) 0.64652(10) 0.62222(8) 0.0233(4) Uani 1 1 d . . . . .
C42 C 0.73276(9) 0.53175(12) 0.54876(9) 0.0286(4) Uani 1 1 d . . . . .
H42 H 0.7745 0.5147 0.5605 0.034 Uiso 1 1 calc R U . . .
C43 C 0.68959(9) 0.51304(11) 0.49102(9) 0.0283(4) Uani 1 1 d . . . . .
H43 H 0.7029 0.4837 0.4629 0.034 Uiso 1 1 calc R U . . .
C44 C 0.60705(13) 0.4604(2) 0.37073(13) 0.0760(11) Uani 1 1 d . . . . .
H44A H 0.5747 0.4472 0.3309 0.114 Uiso 1 1 calc R U . . .
H44B H 0.6234 0.4118 0.3938 0.114 Uiso 1 1 calc R U . . .
H44C H 0.6406 0.4888 0.3632 0.114 Uiso 1 1 calc R U . . .
C45 C 0.55222(14) 0.58600(17) 0.37117(12) 0.0600(7) Uani 1 1 d . . . . .
H45A H 0.5853 0.6183 0.3661 0.090 Uiso 1 1 calc R U . . .
H45B H 0.5306 0.6165 0.3934 0.090 Uiso 1 1 calc R U . . .
H45C H 0.5228 0.5709 0.3301 0.090 Uiso 1 1 calc R U . . .
C46 C 0.55481(9) 0.78280(12) 0.69170(9) 0.0308(4) Uani 1 1 d . . . . .
C47 C 0.49414(11) 0.77748(16) 0.63579(11) 0.0487(6) Uani 1 1 d . . . . .
H47A H 0.5010 0.7956 0.5983 0.073 Uiso 1 1 calc R U . . .
H47B H 0.4628 0.8108 0.6431 0.073 Uiso 1 1 calc R U . . .
H47C H 0.4798 0.7226 0.6301 0.073 Uiso 1 1 calc R U . . .
C48 C 0.57469(12) 0.86960(13) 0.70147(13) 0.0475(6) Uani 1 1 d . . . . .
H48A H 0.6118 0.8745 0.7390 0.071 Uiso 1 1 calc R U . . .
H48B H 0.5412 0.9013 0.7062 0.071 Uiso 1 1 calc R U . . .
H48C H 0.5838 0.8885 0.6654 0.071 Uiso 1 1 calc R U . . .
C49 C 0.54327(10) 0.75207(13) 0.74916(10) 0.0376(5) Uani 1 1 d . . . . .
H49A H 0.5286 0.6974 0.7420 0.056 Uiso 1 1 calc R U . . .
H49B H 0.5119 0.7850 0.7569 0.056 Uiso 1 1 calc R U . . .
H49C H 0.5819 0.7542 0.7853 0.056 Uiso 1 1 calc R U . . .
C50 C 0.81968(9) 0.56429(11) 0.75102(9) 0.0279(4) Uani 1 1 d . . . . .
H50 H 0.7889 0.5702 0.7691 0.033 Uiso 1 1 calc R U . . .
C51 C 0.87864(9) 0.54063(11) 0.78696(9) 0.0278(4) Uani 1 1 d . . . . .
H51 H 0.8891 0.5331 0.8304 0.033 Uiso 1 1 calc R U . . .
C52 C 1.39888(9) 0.59186(13) 1.20174(11) 0.0383(5) Uani 1 1 d . . . . .
H52A H 1.4411 0.5842 1.2313 0.057 Uiso 1 1 calc R U . . .
H52B H 1.3873 0.6475 1.2017 0.057 Uiso 1 1 calc R U . . .
H52C H 1.3968 0.5767 1.1599 0.057 Uiso 1 1 calc R U . . .
C53 C 1.35840(10) 0.56423(15) 1.28682(10) 0.0425(5) Uani 1 1 d . . . . .
H53A H 1.3287 0.5333 1.2989 0.064 Uiso 1 1 calc R U . . .
H53B H 1.3489 0.6206 1.2874 0.064 Uiso 1 1 calc R U . . .
H53C H 1.4004 0.5541 1.3162 0.064 Uiso 1 1 calc R U . . .
C54 C -0.27062(10) 0.18391(14) -0.29600(9) 0.0388(5) Uani 1 1 d . . . . .
H54A H -0.2526 0.2332 -0.2749 0.058 Uiso 1 1 calc R U . . .
H54B H -0.3038 0.1962 -0.3355 0.058 Uiso 1 1 calc R U . . .
H54C H -0.2385 0.1529 -0.3041 0.058 Uiso 1 1 calc R U . . .
C55 C -0.29708(9) 0.13625(12) -0.25465(9) 0.0324(4) Uani 1 1 d . . . . .
C56 C -0.24595(8) 0.11202(12) -0.19372(8) 0.0271(4) Uani 1 1 d . . . . .
C57 C -0.20216(9) 0.16876(12) -0.15970(9) 0.0283(4) Uani 1 1 d . . . . .
H57 H -0.2049 0.2207 -0.1761 0.034 Uiso 1 1 calc R U . . .
C58 C -0.15544(8) 0.15228(12) -0.10369(9) 0.0276(4) Uani 1 1 d . . . . .
H58 H -0.1263 0.1916 -0.0823 0.033 Uiso 1 1 calc R U . . .
C59 C -0.15229(8) 0.07647(11) -0.07959(8) 0.0240(4) Uani 1 1 d . . . . .
C60 C -0.06208(8) 0.08192(11) 0.02156(9) 0.0265(4) Uani 1 1 d . . . . .
C61 C -0.05016(9) 0.06499(13) 0.08186(9) 0.0332(5) Uani 1 1 d . . . . .
H61 H -0.0759 0.0293 0.0935 0.040 Uiso 1 1 calc R U . . .
C62 C -0.00101(10) 0.09952(14) 0.12579(10) 0.0410(5) Uani 1 1 d . . . . .
H62 H 0.0074 0.0871 0.1683 0.049 Uiso 1 1 calc R U . . .
C63 C 0.03738(8) 0.15220(11) 0.11118(9) 0.0269(4) Uani 1 1 d . . . . .
C64 C 0.08880(8) 0.19483(11) 0.15950(9) 0.0258(4) Uani 1 1 d . . . . .
C65 C 0.12683(8) 0.15320(11) 0.21744(9) 0.0252(4) Uani 1 1 d . . . . .
C66 C 0.13586(9) 0.07170(12) 0.22056(9) 0.0305(4) Uani 1 1 d . . . . .
H66 H 0.1152 0.0399 0.1852 0.037 Uiso 1 1 calc R U . . .
N6 N 0.17481(9) 0.03677(12) 0.27484(9) 0.0461(5) Uani 1 1 d . . . . .
C68 C 0.20350(8) 0.08391(11) 0.32664(8) 0.0269(4) Uani 1 1 d . . . . .
C69 C 0.23726(9) -0.02732(11) 0.40312(8) 0.0263(4) Uani 1 1 d . . . . .
C70 C 0.29128(8) -0.04690(11) 0.45328(8) 0.0260(4) Uani 1 1 d . . . . .
C71 C 0.29747(9) -0.12060(11) 0.48126(9) 0.0299(4) Uani 1 1 d . . . . .
H71 H 0.3348 -0.1340 0.5141 0.036 Uiso 1 1 calc R U . . .
C72 C 0.24944(10) -0.17490(12) 0.46161(9) 0.0321(4) Uani 1 1 d . . . . .
C73 C 0.25925(11) -0.25774(12) 0.49030(10) 0.0381(5) Uani 1 1 d . . . . .
C74 C 0.30958(14) -0.29898(14) 0.47157(14) 0.0570(7) Uani 1 1 d . . . . .
H74A H 0.3477 -0.2677 0.4864 0.085 Uiso 1 1 calc R U . . .
H74B H 0.2953 -0.3037 0.4262 0.085 Uiso 1 1 calc R U . . .
H74C H 0.3176 -0.3517 0.4903 0.085 Uiso 1 1 calc R U . . .
C75 C -0.21780(14) -0.30383(15) -0.10033(11) 0.0535(7) Uani 1 1 d . . . . .
H75A H -0.1741 -0.3139 -0.0933 0.080 Uiso 1 1 calc R U . . .
H75B H -0.2356 -0.2701 -0.1370 0.080 Uiso 1 1 calc R U . . .
H75C H -0.2403 -0.3541 -0.1071 0.080 Uiso 1 1 calc R U . . .
C76 C -0.22317(9) -0.26248(12) -0.04347(9) 0.0318(4) Uani 1 1 d . . . . .
C77 C -0.19088(9) -0.18203(11) -0.03477(9) 0.0271(4) Uani 1 1 d . . . . .
C78 C -0.21146(8) -0.12479(11) -0.08106(8) 0.0264(4) Uani 1 1 d . . . . .
H78 H -0.2449 -0.1363 -0.1185 0.032 Uiso 1 1 calc R U . . .
C79 C -0.18354(8) -0.05098(11) -0.07303(8) 0.0243(4) Uani 1 1 d . . . . .
C80 C -0.13336(8) -0.03345(11) -0.01856(8) 0.0251(4) Uani 1 1 d . . . . .
C81 C -0.33033(11) 0.06397(14) -0.29206(11) 0.0467(6) Uani 1 1 d . . . . .
H81A H -0.3585 0.0810 -0.3331 0.070 Uiso 1 1 calc R U . . .
H81B H -0.3540 0.0375 -0.2699 0.070 Uiso 1 1 calc R U . . .
H81C H -0.2997 0.0272 -0.2970 0.070 Uiso 1 1 calc R U . . .
C82 C -0.34382(10) 0.18829(15) -0.23896(11) 0.0420(5) Uani 1 1 d . . . . .
H82A H -0.3224 0.2338 -0.2144 0.063 Uiso 1 1 calc R U . . .
H82B H -0.3633 0.1575 -0.2149 0.063 Uiso 1 1 calc R U . . .
H82C H -0.3756 0.2067 -0.2776 0.063 Uiso 1 1 calc R U . . .
C83 C -0.24215(8) 0.03730(11) -0.16843(8) 0.0272(4) Uani 1 1 d . . . . .
H83 H -0.2712 -0.0021 -0.1899 0.033 Uiso 1 1 calc R U . . .
C84 C -0.19598(8) 0.01931(11) -0.11153(8) 0.0248(4) Uani 1 1 d . . . . .
C85 C 0.33126(8) 0.02152(11) 0.46542(8) 0.0258(4) Uani 1 1 d . . . . .
C86 C 0.30158(8) 0.07886(11) 0.42054(8) 0.0257(4) Uani 1 1 d . . . . .
C87 C 0.33092(10) 0.14992(12) 0.41931(9) 0.0323(4) Uani 1 1 d . . . . .
H87 H 0.3127 0.1878 0.3876 0.039 Uiso 1 1 calc R U . . .
C88 C 0.38737(9) 0.16388(12) 0.46556(9) 0.0322(4) Uani 1 1 d . . . . .
H88 H 0.4073 0.2129 0.4653 0.039 Uiso 1 1 calc R U . . .
C89 C 0.41693(9) 0.10956(12) 0.51298(9) 0.0301(4) Uani 1 1 d . . . . .
C90 C 0.4779(4) 0.1307(4) 0.5677(4) 0.0345(13) Uani 0.656(5) 1 d D U P A 1
C91 C 0.52913(15) 0.1447(3) 0.54191(18) 0.0487(11) Uani 0.656(5) 1 d D U P A 1
H91A H 0.5167 0.1870 0.5108 0.073 Uiso 0.656(5) 1 calc R U P A 1
H91B H 0.5365 0.0961 0.5225 0.073 Uiso 0.656(5) 1 calc R U P A 1
H91C H 0.5672 0.1601 0.5758 0.073 Uiso 0.656(5) 1 calc R U P A 1
C92 C 0.4990(2) 0.0671(4) 0.6183(3) 0.0651(16) Uani 0.656(5) 1 d D U P A 1
H92A H 0.5119 0.0198 0.6015 0.098 Uiso 0.656(5) 1 calc R U P A 1
H92B H 0.4647 0.0537 0.6320 0.098 Uiso 0.656(5) 1 calc R U P A 1
H92C H 0.5339 0.0871 0.6537 0.098 Uiso 0.656(5) 1 calc R U P A 1
C93 C 0.46754(19) 0.2069(3) 0.5984(2) 0.0649(14) Uani 0.656(5) 1 d D U P A 1
H93A H 0.5058 0.2213 0.6324 0.097 Uiso 0.656(5) 1 calc R U P A 1
H93B H 0.4344 0.1987 0.6149 0.097 Uiso 0.656(5) 1 calc R U P A 1
H93C H 0.4558 0.2495 0.5675 0.097 Uiso 0.656(5) 1 calc R U P A 1
C90' C 0.4802(9) 0.1302(8) 0.5574(8) 0.038(3) Uani 0.344(5) 1 d D U P A 2
C91' C 0.5278(3) 0.0803(5) 0.5421(3) 0.0468(19) Uani 0.344(5) 1 d D U P A 2
H91D H 0.5218 0.0245 0.5497 0.070 Uiso 0.344(5) 1 calc R U P A 2
H91E H 0.5696 0.0967 0.5686 0.070 Uiso 0.344(5) 1 calc R U P A 2
H91F H 0.5227 0.0877 0.4983 0.070 Uiso 0.344(5) 1 calc R U P A 2
C92' C 0.4811(4) 0.1095(7) 0.6220(4) 0.049(2) Uani 0.344(5) 1 d D U P A 2
H92D H 0.4481 0.1383 0.6301 0.074 Uiso 0.344(5) 1 calc R U P A 2
H92E H 0.5212 0.1244 0.6530 0.074 Uiso 0.344(5) 1 calc R U P A 2
H92F H 0.4747 0.0526 0.6244 0.074 Uiso 0.344(5) 1 calc R U P A 2
C93' C 0.4982(3) 0.2170(4) 0.5567(4) 0.057(2) Uani 0.344(5) 1 d D U P A 2
H93D H 0.5008 0.2299 0.5162 0.086 Uiso 0.344(5) 1 calc R U P A 2
H93E H 0.5384 0.2263 0.5896 0.086 Uiso 0.344(5) 1 calc R U P A 2
H93F H 0.4668 0.2505 0.5639 0.086 Uiso 0.344(5) 1 calc R U P A 2
C94 C 0.38831(8) 0.03732(12) 0.51148(9) 0.0296(4) Uani 1 1 d . . . . .
H94 H 0.4077 -0.0016 0.5420 0.036 Uiso 1 1 calc R U . . .
C95 C 0.19429(10) -0.15147(12) 0.41490(9) 0.0324(4) Uani 1 1 d . . . . .
H95 H 0.1602 -0.1869 0.4031 0.039 Uiso 1 1 calc R U . . .
C96 C 0.18705(9) -0.07887(12) 0.38493(9) 0.0308(4) Uani 1 1 d . . . . .
H96 H 0.1491 -0.0649 0.3531 0.037 Uiso 1 1 calc R U . . .
C97 C 0.20048(13) -0.30768(15) 0.46720(12) 0.0521(6) Uani 1 1 d . . . . .
H97A H 0.2087 -0.3595 0.4875 0.078 Uiso 1 1 calc R U . . .
H97B H 0.1874 -0.3145 0.4220 0.078 Uiso 1 1 calc R U . . .
H97C H 0.1676 -0.2811 0.4772 0.078 Uiso 1 1 calc R U . . .
C98 C 0.28082(11) -0.25253(13) 0.56113(10) 0.0413(5) Uani 1 1 d . . . . .
H98A H 0.2505 -0.2226 0.5730 0.062 Uiso 1 1 calc R U . . .
H98B H 0.3210 -0.2258 0.5772 0.062 Uiso 1 1 calc R U . . .
H98C H 0.2848 -0.3059 0.5787 0.062 Uiso 1 1 calc R U . . .
C67 C 0.19433(8) 0.16382(11) 0.32479(8) 0.0226(4) Uani 1 1 d . . . . .
H67 H 0.2136 0.1952 0.3607 0.027 Uiso 1 1 calc R U . . .
C100 C 0.15715(8) 0.19774(11) 0.27059(9) 0.0267(4) Uani 1 1 d . . . . .
H100 H 0.1517 0.2534 0.2690 0.032 Uiso 1 1 calc R U . . .
C101 C 0.02449(9) 0.16868(12) 0.04865(9) 0.0307(4) Uani 1 1 d . . . . .
H101 H 0.0494 0.2054 0.0370 0.037 Uiso 1 1 calc R U . . .
C102 C -0.02427(9) 0.13202(13) 0.00353(9) 0.0306(4) Uani 1 1 d . . . . .
H102 H -0.0318 0.1410 -0.0393 0.037 Uiso 1 1 calc R U . . .
C103 C -0.11121(9) -0.08980(12) 0.02808(9) 0.0296(4) Uani 1 1 d . . . . .
H103 H -0.0769 -0.0789 0.0649 0.036 Uiso 1 1 calc R U . . .
C104 C -0.14079(9) -0.16228(12) 0.01915(9) 0.0304(4) Uani 1 1 d . . . . .
H104 H -0.1264 -0.2007 0.0512 0.036 Uiso 1 1 calc R U . . .
C105 C -0.29175(13) -0.25082(17) -0.05401(19) 0.0747(10) Uani 1 1 d . . . . .
H10A H -0.3124 -0.3023 -0.0602 0.112 Uiso 1 1 calc R U . . .
H10B H -0.3109 -0.2179 -0.0910 0.112 Uiso 1 1 calc R U . . .
H10C H -0.2958 -0.2248 -0.0176 0.112 Uiso 1 1 calc R U . . .
C106 C -0.19542(14) -0.31676(14) 0.01215(11) 0.0541(7) Uani 1 1 d . . . . .
H10D H -0.1516 -0.3257 0.0192 0.081 Uiso 1 1 calc R U . . .
H10E H -0.2175 -0.3673 0.0040 0.081 Uiso 1 1 calc R U . . .
H10F H -0.1993 -0.2922 0.0492 0.081 Uiso 1 1 calc R U . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.224(2) . ?
O2 C64 1.220(2) . ?
N1 C31 1.406(2) . ?
N1 C7 1.406(2) . ?
N1 C6 1.406(2) . ?
N2 C36 1.404(2) . ?
N2 C15 1.410(2) . ?
N2 C16 1.413(2) . ?
N3 C80 1.408(2) . ?
N3 C59 1.408(2) . ?
N3 C60 1.410(2) . ?
N4 C69 1.405(2) . ?
N4 C86 1.411(2) . ?
N4 C68 1.412(2) . ?
C1 C2 1.536(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C27 1.528(3) . ?
C2 C3 1.529(3) . ?
C2 C28 1.531(3) . ?
C3 C4 1.385(3) . ?
C3 C29 1.405(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(3) . ?
C5 C26 1.450(2) . ?
C6 C30 1.391(3) . ?
C7 N5 1.367(3) . ?
C7 C8 1.370(3) . ?
N5 C9 1.373(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C35 1.396(3) . ?
C10 C11 1.486(3) . ?
C11 C12 1.485(3) . ?
C12 C51 1.391(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.358(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(3) . ?
C14 H14 0.9500 . ?
C15 C50 1.391(3) . ?
C16 C42 1.388(3) . ?
C16 C17 1.406(3) . ?
C17 C18 1.391(3) . ?
C17 C41 1.447(3) . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 C43 1.404(3) . ?
C19 C20 1.534(2) . ?
C20 C44 1.511(3) . ?
C20 C45 1.523(3) . ?
C20 C21 1.540(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.530(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.530(3) . ?
C23 C53 1.536(3) . ?
C23 C52 1.536(3) . ?
C24 C25 1.387(3) . ?
C24 C33 1.410(3) . ?
C25 C26 1.397(3) . ?
C25 H25 0.9500 . ?
C26 C31 1.400(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.393(3) . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C8 C35 1.366(3) . ?
C8 H8 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.395(3) . ?
C36 C41 1.399(3) . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(3) . ?
C39 C46 1.533(3) . ?
C40 C41 1.396(3) . ?
C40 H40 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C49 1.531(3) . ?
C46 C47 1.531(3) . ?
C46 C48 1.532(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.378(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.533(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.532(2) . ?
C55 C82 1.535(3) . ?
C55 C81 1.535(3) . ?
C56 C83 1.382(3) . ?
C56 C57 1.412(3) . ?
C57 C58 1.383(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.390(3) . ?
C58 H58 0.9500 . ?
C59 C84 1.403(3) . ?
C60 C61 1.346(3) . ?
C60 C102 1.384(3) . ?
C61 C62 1.355(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(3) . ?
C62 H62 0.9500 . ?
C63 C101 1.390(3) . ?
C63 C64 1.492(3) . ?
C64 C65 1.487(3) . ?
C65 C66 1.394(3) . ?
C65 C100 1.394(3) . ?
C66 N6 1.385(3) . ?
C66 H66 0.9500 . ?
N6 C68 1.390(3) . ?
C68 C67 1.368(3) . ?
C69 C96 1.393(3) . ?
C69 C70 1.405(3) . ?
C70 C71 1.388(3) . ?
C70 C85 1.446(3) . ?
C71 C72 1.388(3) . ?
C71 H71 0.9500 . ?
C72 C95 1.400(3) . ?
C72 C73 1.532(3) . ?
C73 C97 1.527(3) . ?
C73 C98 1.527(3) . ?
C73 C74 1.546(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.528(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C106 1.519(3) . ?
C76 C105 1.530(3) . ?
C76 C77 1.532(3) . ?
C77 C78 1.392(3) . ?
C77 C104 1.402(3) . ?
C78 C79 1.388(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.403(2) . ?
C79 C84 1.450(3) . ?
C80 C103 1.390(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.396(3) . ?
C83 H83 0.9500 . ?
C85 C94 1.392(3) . ?
C85 C86 1.405(3) . ?
C86 C87 1.387(3) . ?
C87 C88 1.379(3) . ?
C87 H87 0.9500 . ?
C88 C89 1.404(3) . ?
C88 H88 0.9500 . ?
C89 C94 1.385(3) . ?
C89 C90' 1.50(2) . ?
C89 C90 1.560(10) . ?
C90 C91 1.522(8) . ?
C90 C93 1.530(8) . ?
C90 C92 1.532(8) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C90' C92' 1.520(13) . ?
C90' C91' 1.527(14) . ?
C90' C93' 1.529(15) . ?
C91' H91D 0.9800 . ?
C91' H91E 0.9800 . ?
C91' H91F 0.9800 . ?
C92' H92D 0.9800 . ?
C92' H92E 0.9800 . ?
C92' H92F 0.9800 . ?
C93' H93D 0.9800 . ?
C93' H93E 0.9800 . ?
C93' H93F 0.9800 . ?
C94 H94 0.9500 . ?
C95 C96 1.390(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C67 C100 1.363(3) . ?
C67 H67 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.378(3) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.384(3) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?

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
C31 N1 C7 126.01(15) . . ?
C31 N1 C6 107.79(15) . . ?
C7 N1 C6 125.94(15) . . ?
C36 N2 C15 125.93(15) . . ?
C36 N2 C16 107.81(14) . . ?
C15 N2 C16 125.34(15) . . ?
C80 N3 C59 107.99(15) . . ?
C80 N3 C60 125.91(15) . . ?
C59 N3 C60 126.09(16) . . ?
C69 N4 C86 107.88(15) . . ?
C69 N4 C68 125.56(16) . . ?
C86 N4 C68 125.96(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C2 C3 111.34(16) . . ?
C27 C2 C28 107.11(19) . . ?
C3 C2 C28 110.97(19) . . ?
C27 C2 C1 109.62(19) . . ?
C3 C2 C1 108.17(18) . . ?
C28 C2 C1 109.6(2) . . ?
C4 C3 C29 117.55(18) . . ?
C4 C3 C2 121.36(18) . . ?
C29 C3 C2 121.00(18) . . ?
C3 C4 C5 120.49(17) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.50(17) . . ?
C4 C5 C26 132.39(17) . . ?
C6 C5 C26 107.10(16) . . ?
C30 C6 C5 120.45(17) . . ?
C30 C6 N1 130.51(17) . . ?
C5 C6 N1 109.03(16) . . ?
N5 C7 C8 122.11(17) . . ?
N5 C7 N1 118.58(17) . . ?
C8 C7 N1 119.31(17) . . ?
C7 N5 C9 118.50(18) . . ?
N5 C9 C10 121.14(18) . . ?
N5 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C35 118.36(18) . . ?
C9 C10 C11 122.16(17) . . ?
C35 C10 C11 119.39(17) . . ?
O1 C11 C12 120.84(17) . . ?
O1 C11 C10 120.39(17) . . ?
C12 C11 C10 118.77(16) . . ?
C51 C12 C13 117.79(18) . . ?
C51 C12 C11 123.20(17) . . ?
C13 C12 C11 118.99(17) . . ?
C14 C13 C12 122.00(19) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 119.59(17) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C50 120.58(17) . . ?
C14 C15 N2 118.36(16) . . ?
C50 C15 N2 121.04(16) . . ?
C42 C16 C17 120.46(17) . . ?
C42 C16 N2 130.96(17) . . ?
C17 C16 N2 108.58(15) . . ?
C18 C17 C16 120.05(16) . . ?
C18 C17 C41 132.75(17) . . ?
C16 C17 C41 107.19(16) . . ?
C17 C18 C19 120.70(17) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C43 117.54(17) . . ?
C18 C19 C20 120.51(16) . . ?
C43 C19 C20 121.94(16) . . ?
C44 C20 C45 109.5(2) . . ?
C44 C20 C19 113.44(17) . . ?
C45 C20 C19 109.68(17) . . ?
C44 C20 C21 107.4(2) . . ?
C45 C20 C21 107.6(2) . . ?
C19 C20 C21 109.10(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C22 110.57(17) . . ?
C24 C23 C53 112.15(16) . . ?
C22 C23 C53 108.12(18) . . ?
C24 C23 C52 108.28(16) . . ?
C22 C23 C52 108.87(17) . . ?
C53 C23 C52 108.79(18) . . ?
C25 C24 C33 118.02(17) . . ?
C25 C24 C23 122.48(17) . . ?
C33 C24 C23 119.43(17) . . ?
C24 C25 C26 119.92(17) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C31 120.47(17) . . ?
C25 C26 C5 132.45(17) . . ?
C31 C26 C5 107.05(16) . . ?
C2 C27 H27A 109.5 . . ?
C2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 H28A 109.5 . . ?
C2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C3 123.39(18) . . ?
C30 C29 H29 118.3 . . ?
C3 C29 H29 118.3 . . ?
C29 C30 C6 117.58(18) . . ?
C29 C30 H30 121.2 . . ?
C6 C30 H30 121.2 . . ?
C32 C31 C26 120.70(17) . . ?
C32 C31 N1 130.11(17) . . ?
C26 C31 N1 109.01(16) . . ?
C33 C32 C31 117.56(17) . . ?
C33 C32 H32 121.2 . . ?
C31 C32 H32 121.2 . . ?
C32 C33 C24 123.29(17) . . ?
C32 C33 H33 118.4 . . ?
C24 C33 H33 118.4 . . ?
C35 C8 C7 119.22(17) . . ?
C35 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C35 C10 120.55(18) . . ?
C8 C35 H35 119.7 . . ?
C10 C35 H35 119.7 . . ?
C37 C36 C41 120.60(17) . . ?
C37 C36 N2 130.02(17) . . ?
C41 C36 N2 109.21(15) . . ?
C38 C37 C36 117.74(17) . . ?
C38 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C37 C38 C39 123.05(17) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40 C39 C38 117.99(17) . . ?
C40 C39 C46 122.63(17) . . ?
C38 C39 C46 119.36(17) . . ?
C39 C40 C41 120.27(17) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 120.30(16) . . ?
C40 C41 C17 132.44(17) . . ?
C36 C41 C17 107.16(15) . . ?
C43 C42 C16 118.04(17) . . ?
C43 C42 H42 121.0 . . ?
C16 C42 H42 121.0 . . ?
C42 C43 C19 123.19(17) . . ?
C42 C43 H43 118.4 . . ?
C19 C43 H43 118.4 . . ?
C20 C44 H44A 109.5 . . ?
C20 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C20 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C20 C45 H45A 109.5 . . ?
C20 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C20 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C49 C46 C47 108.38(18) . . ?
C49 C46 C48 109.58(18) . . ?
C47 C46 C48 108.47(19) . . ?
C49 C46 C39 109.18(16) . . ?
C47 C46 C39 111.99(16) . . ?
C48 C46 C39 109.21(17) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C15 119.38(17) . . ?
C51 C50 H50 120.3 . . ?
C15 C50 H50 120.3 . . ?
C50 C51 C12 120.56(17) . . ?
C50 C51 H51 119.7 . . ?
C12 C51 H51 119.7 . . ?
C23 C52 H52A 109.5 . . ?
C23 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C23 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C23 C53 H53A 109.5 . . ?
C23 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C23 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C54 111.09(16) . . ?
C56 C55 C82 108.48(17) . . ?
C54 C55 C82 108.39(17) . . ?
C56 C55 C81 111.60(17) . . ?
C54 C55 C81 107.63(18) . . ?
C82 C55 C81 109.60(18) . . ?
C83 C56 C57 117.65(17) . . ?
C83 C56 C55 122.84(17) . . ?
C57 C56 C55 119.44(17) . . ?
C58 C57 C56 123.12(18) . . ?
C58 C57 H57 118.4 . . ?
C56 C57 H57 118.4 . . ?
C57 C58 C59 118.06(17) . . ?
C57 C58 H58 121.0 . . ?
C59 C58 H58 121.0 . . ?
C58 C59 C84 120.18(17) . . ?
C58 C59 N3 130.95(17) . . ?
C84 C59 N3 108.73(16) . . ?
C61 C60 C102 121.41(18) . . ?
C61 C60 N3 117.42(17) . . ?
C102 C60 N3 121.11(17) . . ?
C60 C61 C62 119.04(18) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
C61 C62 C63 122.54(19) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 H62 118.7 . . ?
C62 C63 C101 117.56(18) . . ?
C62 C63 C64 122.77(17) . . ?
C101 C63 C64 119.56(17) . . ?
O2 C64 C65 120.33(17) . . ?
O2 C64 C63 119.83(17) . . ?
C65 C64 C63 119.84(16) . . ?
C66 C65 C100 118.11(17) . . ?
C66 C65 C64 123.06(17) . . ?
C100 C65 C64 118.78(17) . . ?
N6 C66 C65 120.44(18) . . ?
N6 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 N6 C68 119.06(18) . . ?
C67 C68 N6 121.32(17) . . ?
C67 C68 N4 119.29(16) . . ?
N6 C68 N4 119.38(17) . . ?
C96 C69 N4 130.65(18) . . ?
C96 C69 C70 120.06(18) . . ?
N4 C69 C70 109.14(16) . . ?
C71 C70 C69 120.49(18) . . ?
C71 C70 C85 132.67(18) . . ?
C69 C70 C85 106.84(16) . . ?
C72 C71 C70 120.44(18) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C71 C72 C95 117.80(18) . . ?
C71 C72 C73 119.21(19) . . ?
C95 C72 C73 122.97(19) . . ?
C97 C73 C98 108.31(18) . . ?
C97 C73 C72 112.37(19) . . ?
C98 C73 C72 110.40(17) . . ?
C97 C73 C74 108.6(2) . . ?
C98 C73 C74 109.4(2) . . ?
C72 C73 C74 107.67(17) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C106 C76 C75 107.77(19) . . ?
C106 C76 C105 108.3(2) . . ?
C75 C76 C105 108.7(2) . . ?
C106 C76 C77 112.84(18) . . ?
C75 C76 C77 109.51(16) . . ?
C105 C76 C77 109.62(18) . . ?
C78 C77 C104 117.36(18) . . ?
C78 C77 C76 120.10(17) . . ?
C104 C77 C76 122.54(17) . . ?
C79 C78 C77 120.61(17) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C80 120.43(17) . . ?
C78 C79 C84 132.55(17) . . ?
C80 C79 C84 107.01(16) . . ?
C103 C80 C79 120.26(18) . . ?
C103 C80 N3 130.82(17) . . ?
C79 C80 N3 108.91(16) . . ?
C55 C81 H81A 109.5 . . ?
C55 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C55 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C55 C82 H82A 109.5 . . ?
C55 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C55 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C56 C83 C84 120.46(17) . . ?
C56 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C83 C84 C59 120.51(17) . . ?
C83 C84 C79 132.11(17) . . ?
C59 C84 C79 107.31(16) . . ?
C94 C85 C86 120.55(17) . . ?
C94 C85 C70 131.93(18) . . ?
C86 C85 C70 107.49(16) . . ?
C87 C86 C85 120.01(17) . . ?
C87 C86 N4 131.41(17) . . ?
C85 C86 N4 108.56(16) . . ?
C88 C87 C86 117.95(18) . . ?
C88 C87 H87 121.0 . . ?
C86 C87 H87 121.0 . . ?
C87 C88 C89 123.48(19) . . ?
C87 C88 H88 118.3 . . ?
C89 C88 H88 118.3 . . ?
C94 C89 C88 117.58(18) . . ?
C94 C89 C90' 124.5(5) . . ?
C88 C89 C90' 117.6(6) . . ?
C94 C89 C90 120.6(3) . . ?
C88 C89 C90 121.7(3) . . ?
C91 C90 C93 108.7(6) . . ?
C91 C90 C92 109.0(6) . . ?
C93 C90 C92 107.6(6) . . ?
C91 C90 C89 109.1(5) . . ?
C93 C90 C89 108.7(5) . . ?
C92 C90 C89 113.7(5) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C89 C90' C92' 106.4(11) . . ?
C89 C90' C91' 108.9(10) . . ?
C92' C90' C91' 109.8(11) . . ?
C89 C90' C93' 114.9(11) . . ?
C92' C90' C93' 108.8(12) . . ?
C91' C90' C93' 107.9(12) . . ?
C90' C91' H91D 109.5 . . ?
C90' C91' H91E 109.5 . . ?
H91D C91' H91E 109.5 . . ?
C90' C91' H91F 109.5 . . ?
H91D C91' H91F 109.5 . . ?
H91E C91' H91F 109.5 . . ?
C90' C92' H92D 109.5 . . ?
C90' C92' H92E 109.5 . . ?
H92D C92' H92E 109.5 . . ?
C90' C92' H92F 109.5 . . ?
H92D C92' H92F 109.5 . . ?
H92E C92' H92F 109.5 . . ?
C90' C93' H93D 109.5 . . ?
C90' C93' H93E 109.5 . . ?
H93D C93' H93E 109.5 . . ?
C90' C93' H93F 109.5 . . ?
H93D C93' H93F 109.5 . . ?
H93E C93' H93F 109.5 . . ?
C89 C94 C85 120.24(18) . . ?
C89 C94 H94 119.9 . . ?
C85 C94 H94 119.9 . . ?
C96 C95 C72 123.14(18) . . ?
C96 C95 H95 118.4 . . ?
C72 C95 H95 118.4 . . ?
C95 C96 C69 117.74(18) . . ?
C95 C96 H96 121.1 . . ?
C69 C96 H96 121.1 . . ?
C73 C97 H97A 109.5 . . ?
C73 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C73 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C73 C98 H98A 109.5 . . ?
C73 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C73 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C67 C68 119.04(17) . . ?
C100 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
C67 C100 C65 122.01(18) . . ?
C67 C100 H100 119.0 . . ?
C65 C100 H100 119.0 . . ?
C102 C101 C63 120.32(18) . . ?
C102 C101 H101 119.8 . . ?
C63 C101 H101 119.8 . . ?
C101 C102 C60 119.02(17) . . ?
C101 C102 H102 120.5 . . ?
C60 C102 H102 120.5 . . ?
C104 C103 C80 117.88(18) . . ?
C104 C103 H103 121.1 . . ?
C80 C103 H103 121.1 . . ?
C103 C104 C77 123.45(18) . . ?
C103 C104 H104 118.3 . . ?
C77 C104 H104 118.3 . . ?
C76 C105 H10A 109.5 . . ?
C76 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C76 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C76 C106 H10D 109.5 . . ?
C76 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C76 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.049

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
