# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_PzTPO
_database_code_depnum_ccdc_archive 'CCDC 1904506'
loop_
_audit_author_name
_audit_author_address
'Bahadur Sk'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        
10,10'-((7-(10H-phenoxazin-10-yl)pyrido[2,3-b]pyrazine-2,3-diyl)bis(4,1-phenylene))bis(10H-phenoxazine)
_chemical_name_common            PzTPO
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H34 N6 O3'
_chemical_formula_sum            'C55 H34 N6 O3'
_chemical_formula_weight         826.88

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   12.0590(14)
_cell_length_b                   18.638(2)
_cell_length_c                   19.646(2)
_cell_angle_alpha                65.738(8)
_cell_angle_beta                 89.704(8)
_cell_angle_gamma                84.778(7)
_cell_volume                     4006.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4851
_cell_measurement_theta_min      1.1
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   0.5981
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'Multi Scans'
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56053
_diffrn_reflns_av_unetI/netI     0.2751
_diffrn_reflns_av_R_equivalents  0.1742
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.138
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14139
_reflns_number_gt                4851
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1000P)²] 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         14139
_refine_ls_number_parameters     1155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2733
_refine_ls_R_factor_gt           0.1161
_refine_ls_wR_factor_ref         0.3258
_refine_ls_wR_factor_gt          0.2509
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
O001 O 0.4599(3) 0.4626(3) 1.1260(2) 0.0489(13) Uani 1 1 d . . . . .
O002 O 0.9536(4) 0.5327(3) 0.3729(2) 0.0520(13) Uani 1 1 d . . . . .
O003 O 0.0438(4) 0.1008(3) 0.9865(3) 0.0660(15) Uani 1 1 d . . . . .
O004 O 0.4499(4) 0.9021(3) 0.4995(3) 0.0689(16) Uani 1 1 d . . . . .
O005 O 0.3040(4) -0.0680(3) 1.0713(3) 0.0665(15) Uani 1 1 d . . . . .
N006 N 0.8257(5) 0.4878(3) 0.5018(3) 0.0498(16) Uani 1 1 d . . . . .
N007 N 0.3246(4) 0.3896(3) 0.7749(3) 0.0454(15) Uani 1 1 d . . . . .
O10 O -0.1210(4) 1.0811(3) 0.4355(3) 0.0739(16) Uani 1 1 d . . . . .
N009 N -0.2015(4) 0.6208(3) 0.7209(3) 0.0462(15) Uani 1 1 d . . . . .
N00A N 0.5218(4) 0.2999(3) 0.7688(3) 0.0491(15) Uani 1 1 d . . . . .
N00B N 0.2575(5) 0.2796(3) 0.8646(3) 0.0528(16) Uani 1 1 d . . . . .
N00C N -0.0848(5) 0.2505(3) 0.9268(3) 0.0523(16) Uani 1 1 d . . . . .
N00D N 0.3809(5) 0.0742(3) 0.9663(3) 0.0547(16) Uani 1 1 d . . . . .
N00E N 0.3204(5) 0.5108(3) 0.9973(3) 0.0520(16) Uani 1 1 d . . . . .
N00F N -0.0223(5) 0.7060(3) 0.7258(3) 0.0524(16) Uani 1 1 d . . . . .
N00G N -0.2082(5) 0.9355(3) 0.5274(3) 0.0582(17) Uani 1 1 d . . . . .
N00H N -0.2927(5) 0.7357(4) 0.6311(3) 0.0571(17) Uani 1 1 d . . . . .
N00I N 0.3505(5) 0.7575(3) 0.5683(3) 0.0576(17) Uani 1 1 d . . . . .
C00J C 0.3907(6) 0.5093(4) 0.6873(3) 0.0384(17) Uani 1 1 d . . . . .
C00K C -0.0939(6) 0.3354(4) 0.8870(4) 0.0442(18) Uani 1 1 d . . . . .
C00L C -0.1059(6) 0.4992(4) 0.8092(3) 0.0406(17) Uani 1 1 d . . . . .
C00M C -0.1128(6) 0.5861(4) 0.7672(4) 0.0432(18) Uani 1 1 d . . . . .
C00N C -0.0252(5) 0.6311(4) 0.7715(4) 0.0421(18) Uani 1 1 d . . . . .
C00O C 0.3801(5) 0.5663(4) 1.0089(4) 0.0436(18) Uani 1 1 d . . . . .
C00P C 0.3219(6) 0.4339(4) 1.0538(4) 0.0459(18) Uani 1 1 d . . . . .
C00Q C 0.4057(6) 0.4224(4) 0.7304(4) 0.0438(18) Uani 1 1 d . . . . .
C00R C 0.7726(6) 0.4441(4) 0.6312(4) 0.0479(19) Uani 1 1 d . . . . .
H00R H 0.843553 0.451710 0.643614 0.057 Uiso 1 1 calc R U . . .
C00S C 0.2327(6) 0.5405(4) 0.9395(4) 0.0469(19) Uani 1 1 d . . . . .
C00T C 0.5863(6) 0.4073(4) 0.6669(4) 0.0466(18) Uani 1 1 d . . . . .
C00U C 0.9016(5) 0.4323(4) 0.4929(4) 0.0432(18) Uani 1 1 d . . . . .
C00V C 0.7435(6) 0.4611(4) 0.5591(4) 0.0464(19) Uani 1 1 d . . . . .
C00W C 0.3923(6) 0.4104(4) 1.1166(4) 0.0447(18) Uani 1 1 d . . . . .
C00X C 0.8719(6) 0.5847(4) 0.3819(4) 0.0483(19) Uani 1 1 d . . . . .
C00Y C -0.0409(6) 0.2167(4) 1.0017(4) 0.0505(19) Uani 1 1 d . . . . .
C00Z C 0.4405(6) 0.2666(4) 0.8181(4) 0.0426(17) Uani 1 1 d . . . . .
C010 C 0.3422(6) 0.3116(4) 0.8182(4) 0.0429(18) Uani 1 1 d . . . . .
C011 C 0.2884(6) 0.5475(4) 0.6572(3) 0.0444(18) Uani 1 1 d . . . . .
H011 H 0.228121 0.517871 0.663433 0.053 Uiso 1 1 calc R U . . .
C012 C 0.2723(6) 0.6283(4) 0.6181(4) 0.0526(19) Uani 1 1 d . . . . .
H012 H 0.202390 0.652985 0.597590 0.063 Uiso 1 1 calc R U . . .
C013 C 0.0660(5) 0.5980(4) 0.8298(4) 0.0432(18) Uani 1 1 d . . . . .
C014 C 0.4506(6) 0.5411(4) 1.0728(4) 0.0468(18) Uani 1 1 d . . . . .
C015 C 0.2607(6) 0.5616(4) 0.8660(4) 0.0494(19) Uani 1 1 d . . . . .
H015 H 0.334466 0.555456 0.853647 0.059 Uiso 1 1 calc R U . . .
C016 C 0.8074(6) 0.5645(4) 0.4442(4) 0.0506(19) Uani 1 1 d . . . . .
C017 C -0.1944(6) 0.3793(4) 0.8791(4) 0.0483(19) Uani 1 1 d . . . . .
H017 H -0.257438 0.354830 0.900299 0.058 Uiso 1 1 calc R U . . .
C018 C 0.5032(6) 0.3762(4) 0.7243(4) 0.0449(18) Uani 1 1 d . . . . .
C019 C 0.9165(5) 0.3533(4) 0.5441(4) 0.0482(18) Uani 1 1 d . . . . .
H019 H 0.873201 0.335957 0.586051 0.058 Uiso 1 1 calc R U . . .
C01A C -0.2019(6) 0.6989(4) 0.6770(4) 0.0472(19) Uani 1 1 d . . . . .
C01B C -0.2011(6) 0.4609(4) 0.8389(4) 0.0473(18) Uani 1 1 d . . . . .
H01B H -0.269743 0.490568 0.831626 0.057 Uiso 1 1 calc R U . . .
C01C C 0.3727(7) 0.1555(4) 0.9137(4) 0.053(2) Uani 1 1 d . . . . .
C01D C 0.1230(6) 0.5492(4) 0.9583(4) 0.0493(19) Uani 1 1 d . . . . .
H01D H 0.105642 0.536653 1.007857 0.059 Uiso 1 1 calc R U . . .
C01E C 0.6948(7) 0.4151(4) 0.6864(4) 0.056(2) Uani 1 1 d . . . . .
H01E H 0.714934 0.400992 0.736166 0.067 Uiso 1 1 calc R U . . .
C01F C 0.2727(6) 0.2044(4) 0.9095(4) 0.054(2) Uani 1 1 d . . . . .
H01F H 0.215164 0.181774 0.940315 0.064 Uiso 1 1 calc R U . . .
C01G C 0.3747(5) 0.6453(4) 0.9599(4) 0.0472(18) Uani 1 1 d . . . . .
H01G H 0.328717 0.663847 0.917102 0.057 Uiso 1 1 calc R U . . .
C01H C 0.6381(6) 0.4504(4) 0.5402(4) 0.0531(19) Uani 1 1 d . . . . .
H01H H 0.619870 0.460790 0.490901 0.064 Uiso 1 1 calc R U . . .
C01I C -0.2033(7) 0.8551(4) 0.5793(4) 0.054(2) Uani 1 1 d . . . . .
C01J C 0.0417(6) 0.5759(4) 0.9047(4) 0.0486(19) Uani 1 1 d . . . . .
H01J H -0.032056 0.579740 0.917861 0.058 Uiso 1 1 calc R U . . .
C01K C 0.4795(6) 0.5546(4) 0.6799(4) 0.0522(19) Uani 1 1 d . . . . .
H01K H 0.548976 0.529885 0.701219 0.063 Uiso 1 1 calc R U . . .
C01L C 0.0002(6) 0.3713(4) 0.8568(4) 0.0527(19) Uani 1 1 d . . . . .
H01L H 0.068086 0.340918 0.862929 0.063 Uiso 1 1 calc R U . . .
C01M C 0.7304(5) 0.6209(4) 0.4476(4) 0.0506(19) Uani 1 1 d . . . . .
H01M H 0.685696 0.608749 0.488858 0.061 Uiso 1 1 calc R U . . .
C01N C 0.9653(5) 0.4552(4) 0.4280(4) 0.0467(18) Uani 1 1 d . . . . .
C01O C 1.0400(6) 0.4012(4) 0.4177(4) 0.053(2) Uani 1 1 d . . . . .
H01O H 1.080394 0.416841 0.374336 0.064 Uiso 1 1 calc R U . . .
C01P C 0.5604(6) 0.4246(4) 0.5935(4) 0.0509(19) Uani 1 1 d . . . . .
H01P H 0.489140 0.418570 0.579991 0.061 Uiso 1 1 calc R U . . .
C01Q C 0.1767(6) 0.5921(4) 0.8111(4) 0.053(2) Uani 1 1 d . . . . .
H01Q H 0.194465 0.608925 0.761187 0.064 Uiso 1 1 calc R U . . .
C01R C 0.9953(6) 0.3006(4) 0.5330(4) 0.057(2) Uani 1 1 d . . . . .
H01R H 1.006528 0.248707 0.568652 0.068 Uiso 1 1 calc R U . . .
C01S C -0.0061(5) 0.4526(4) 0.8174(4) 0.0485(19) Uani 1 1 d . . . . .
H01S H 0.057425 0.476288 0.795974 0.058 Uiso 1 1 calc R U . . .
C01T C -0.1115(7) 0.7393(4) 0.6766(4) 0.053(2) Uani 1 1 d . . . . .
C01U C 0.3948(6) 0.3375(5) 1.1725(4) 0.055(2) Uani 1 1 d . . . . .
H01U H 0.441262 0.324339 1.214328 0.066 Uiso 1 1 calc R U . . .
C01V C 0.5105(5) 0.5922(4) 1.0862(4) 0.0502(19) Uani 1 1 d . . . . .
H01V H 0.555566 0.574396 1.129379 0.060 Uiso 1 1 calc R U . . .
C01W C -0.1101(6) 0.8189(4) 0.6259(4) 0.057(2) Uani 1 1 d . . . . .
H01W H -0.048546 0.846341 0.623670 0.069 Uiso 1 1 calc R U . . .
C01X C 0.3624(7) 0.6725(4) 0.6099(4) 0.053(2) Uani 1 1 d . . . . .
C01Y C -0.0623(6) 0.2054(4) 0.8844(4) 0.053(2) Uani 1 1 d . . . . .
C01Z C 0.4656(6) 0.6347(4) 0.6418(4) 0.054(2) Uani 1 1 d . . . . .
H01Z H 0.525619 0.664188 0.637184 0.065 Uiso 1 1 calc R U . . .
C020 C 0.0209(6) 0.1425(4) 1.0305(4) 0.0496(19) Uani 1 1 d . . . . .
C021 C 0.2599(6) 0.3769(4) 1.0490(4) 0.056(2) Uani 1 1 d . . . . .
H021 H 0.214655 0.389746 1.006654 0.067 Uiso 1 1 calc R U . . .
C022 C 0.4374(6) 0.6973(4) 0.9740(4) 0.054(2) Uani 1 1 d . . . . .
H022 H 0.433240 0.750253 0.940786 0.065 Uiso 1 1 calc R U . . .
C023 C 0.3733(6) 0.0590(4) 1.0426(4) 0.054(2) Uani 1 1 d . . . . .
C024 C 0.7806(7) 0.7155(4) 0.3265(4) 0.061(2) Uani 1 1 d . . . . .
H024 H 0.770193 0.765110 0.286918 0.073 Uiso 1 1 calc R U . . .
C025 C -0.1213(6) 1.1184(4) 0.5345(5) 0.062(2) Uani 1 1 d . . . . .
H025 H -0.093779 1.165238 0.502654 0.074 Uiso 1 1 calc R U . . .
C026 C 0.5050(6) 0.6700(4) 1.0367(4) 0.058(2) Uani 1 1 d . . . . .
H026 H 0.547589 0.704415 1.045965 0.070 Uiso 1 1 calc R U . . .
C027 C -0.0024(6) 0.1326(4) 0.9149(4) 0.058(2) Uani 1 1 d . . . . .
C028 C 0.8591(6) 0.6583(4) 0.3242(4) 0.054(2) Uani 1 1 d . . . . .
H028 H 0.903890 0.669633 0.283033 0.065 Uiso 1 1 calc R U . . .
C029 C 0.3293(7) 0.2817(4) 1.1687(4) 0.063(2) Uani 1 1 d . . . . .
H029 H 0.329781 0.231992 1.207911 0.076 Uiso 1 1 calc R U . . .
C02A C 0.4583(6) 0.1862(4) 0.8678(4) 0.055(2) Uani 1 1 d . . . . .
H02A H 0.524409 0.155584 0.869342 0.066 Uiso 1 1 calc R U . . .
C02B C 0.2633(6) 0.3020(4) 1.1050(5) 0.057(2) Uani 1 1 d . . . . .
H02B H 0.221120 0.264927 1.100023 0.068 Uiso 1 1 calc R U . . .
C02C C 0.3738(6) 0.8022(4) 0.6081(4) 0.054(2) Uani 1 1 d . . . . .
C02D C -0.1802(6) 0.9540(5) 0.4513(4) 0.063(2) Uani 1 1 d . . . . .
C02E C 0.3381(6) -0.0109(4) 1.0935(4) 0.055(2) Uani 1 1 d . . . . .
C02F C -0.0628(6) 0.2532(4) 1.0501(4) 0.057(2) Uani 1 1 d . . . . .
H02F H -0.105479 0.301767 1.032931 0.068 Uiso 1 1 calc R U . . .
C02G C 0.7174(6) 0.6970(4) 0.3899(5) 0.062(2) Uani 1 1 d . . . . .
H02G H 0.666156 0.735395 0.393879 0.075 Uiso 1 1 calc R U . . .
C02H C -0.1429(6) 1.0649(5) 0.5083(4) 0.059(2) Uani 1 1 d . . . . .
C02I C 1.0569(6) 0.3245(4) 0.4699(5) 0.064(2) Uani 1 1 d . . . . .
H02I H 1.109630 0.288874 0.462647 0.077 Uiso 1 1 calc R U . . .
C02J C -0.1054(7) 0.2307(4) 0.8134(4) 0.072(2) Uani 1 1 d . . . . .
H02J H -0.147881 0.279381 0.792423 0.086 Uiso 1 1 calc R U . . .
C02K C 0.4216(6) 0.8733(4) 0.5741(5) 0.059(2) Uani 1 1 d . . . . .
C02L C 0.2735(6) -0.1093(4) 0.9766(5) 0.063(2) Uani 1 1 d . . . . .
H02L H 0.250577 -0.155525 1.012957 0.076 Uiso 1 1 calc R U . . .
C02M C 0.3088(6) -0.0509(5) 0.9962(5) 0.059(2) Uani 1 1 d . . . . .
C02N C -0.1388(6) 1.1055(4) 0.6063(5) 0.064(2) Uani 1 1 d . . . . .
H02N H -0.123042 1.143267 0.623492 0.077 Uiso 1 1 calc R U . . .
C02O C 0.3850(6) 0.7862(4) 0.4928(4) 0.057(2) Uani 1 1 d . . . . .
C02P C -0.2928(7) 0.8100(5) 0.5862(4) 0.062(2) Uani 1 1 d . . . . .
H02P H -0.356752 0.834809 0.556630 0.074 Uiso 1 1 calc R U . . .
C02Q C 0.3435(6) 0.0173(4) 0.9440(4) 0.055(2) Uani 1 1 d . . . . .
C02R C -0.0227(7) 0.2189(5) 1.1228(4) 0.064(2) Uani 1 1 d . . . . .
H02R H -0.038266 0.244290 1.154273 0.077 Uiso 1 1 calc R U . . .
C02S C 0.4092(6) 0.1111(4) 1.0703(4) 0.064(2) Uani 1 1 d . . . . .
H02S H 0.435674 0.157724 1.037092 0.076 Uiso 1 1 calc R U . . .
C02T C -0.1957(6) 0.8998(4) 0.4192(4) 0.064(2) Uani 1 1 d . . . . .
H02T H -0.222497 0.851540 0.447827 0.077 Uiso 1 1 calc R U . . .
C02U C 0.4705(7) 0.8833(4) 0.3890(5) 0.071(2) Uani 1 1 d . . . . .
H02U H 0.504131 0.930305 0.368788 0.086 Uiso 1 1 calc R U . . .
C02V C 0.4402(7) 0.9205(5) 0.6091(5) 0.072(2) Uani 1 1 d . . . . .
H02V H 0.470004 0.968447 0.583962 0.087 Uiso 1 1 calc R U . . .
C02W C -0.1392(6) 1.0258(4) 0.4071(5) 0.059(2) Uani 1 1 d . . . . .
C02X C 0.3359(6) -0.0287(5) 1.1683(4) 0.069(2) Uani 1 1 d . . . . .
H02X H 0.311192 -0.076001 1.201594 0.083 Uiso 1 1 calc R U . . .
C02Y C 0.3710(7) 0.7461(4) 0.4486(5) 0.069(2) Uani 1 1 d . . . . .
H02Y H 0.336801 0.699385 0.468121 0.083 Uiso 1 1 calc R U . . .
C02Z C 0.2730(7) -0.0976(5) 0.9015(5) 0.070(2) Uani 1 1 d . . . . .
H02Z H 0.249007 -0.135403 0.886961 0.084 Uiso 1 1 calc R U . . .
C030 C 0.3437(6) 0.0287(4) 0.8701(4) 0.063(2) Uani 1 1 d . . . . .
H030 H 0.367251 0.074984 0.834137 0.076 Uiso 1 1 calc R U . . .
C031 C 0.0608(6) 0.1099(4) 1.1021(5) 0.064(2) Uani 1 1 d . . . . .
H031 H 0.102818 0.060994 1.119971 0.077 Uiso 1 1 calc R U . . .
C032 C 0.4071(7) 0.0961(5) 1.1446(5) 0.068(2) Uani 1 1 d . . . . .
H032 H 0.429224 0.132755 1.161300 0.081 Uiso 1 1 calc R U . . .
C033 C 0.0173(7) 0.0868(4) 0.8742(5) 0.074(2) Uani 1 1 d . . . . .
H033 H 0.059222 0.037990 0.895258 0.088 Uiso 1 1 calc R U . . .
C034 C 0.0404(7) 0.1473(5) 1.1489(4) 0.070(2) Uani 1 1 d . . . . .
H034 H 0.069112 0.124355 1.197833 0.084 Uiso 1 1 calc R U . . .
C035 C 0.4062(7) 0.7735(5) 0.3766(5) 0.071(2) Uani 1 1 d . . . . .
H035 H 0.395104 0.745377 0.347941 0.086 Uiso 1 1 calc R U . . .
C036 C 0.3454(6) 0.7797(4) 0.6814(5) 0.067(2) Uani 1 1 d . . . . .
H036 H 0.310434 0.733733 0.705232 0.080 Uiso 1 1 calc R U . . .
C037 C -0.1829(6) 0.9929(4) 0.5555(5) 0.060(2) Uani 1 1 d . . . . .
C038 C 0.4349(6) 0.8570(5) 0.4613(5) 0.062(2) Uani 1 1 d . . . . .
C039 C 0.3719(7) 0.0263(5) 1.1939(5) 0.072(2) Uani 1 1 d . . . . .
H039 H 0.371645 0.014978 1.244629 0.087 Uiso 1 1 calc R U . . .
C03A C -0.1795(7) 1.0376(5) 0.6537(5) 0.074(2) Uani 1 1 d . . . . .
H03A H -0.191632 1.028863 0.703119 0.088 Uiso 1 1 calc R U . . .
C03B C -0.1712(7) 0.9187(5) 0.3461(5) 0.076(3) Uani 1 1 d . . . . .
H03B H -0.180597 0.883018 0.325142 0.091 Uiso 1 1 calc R U . . .
C03C C -0.1151(6) 1.0455(5) 0.3332(4) 0.071(2) Uani 1 1 d . . . . .
H03C H -0.088061 1.093718 0.304763 0.085 Uiso 1 1 calc R U . . .
C03D C -0.2030(7) 0.9812(4) 0.6279(5) 0.072(2) Uani 1 1 d . . . . .
H03D H -0.232498 0.935278 0.659971 0.087 Uiso 1 1 calc R U . . .
C03E C -0.1314(7) 0.9932(5) 0.3019(5) 0.077(2) Uani 1 1 d . . . . .
H03E H -0.116368 1.006366 0.251955 0.092 Uiso 1 1 calc R U . . .
C03F C 0.3679(7) 0.8246(5) 0.7207(5) 0.077(3) Uani 1 1 d . . . . .
H03F H 0.352483 0.806955 0.771128 0.093 Uiso 1 1 calc R U . . .
C03G C 0.4131(7) 0.8949(5) 0.6845(5) 0.078(3) Uani 1 1 d . . . . .
H03G H 0.425959 0.925853 0.710084 0.094 Uiso 1 1 calc R U . . .
C03H C -0.0266(8) 0.1151(5) 0.8022(5) 0.087(3) Uani 1 1 d . . . . .
H03H H -0.013856 0.085069 0.774603 0.105 Uiso 1 1 calc R U . . .
C03I C 0.4578(7) 0.8422(5) 0.3462(5) 0.075(2) Uani 1 1 d . . . . .
H03I H 0.483285 0.860148 0.297830 0.090 Uiso 1 1 calc R U . . .
C03J C 0.3093(7) -0.0281(5) 0.8492(5) 0.079(3) Uani 1 1 d . . . . .
H03J H 0.310318 -0.019791 0.799140 0.095 Uiso 1 1 calc R U . . .
C03K C -0.0881(9) 0.1864(5) 0.7711(5) 0.093(3) Uani 1 1 d . . . . .
H03K H -0.117970 0.205264 0.722624 0.111 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
O001 C00W 1.392(7) . ?
O001 C014 1.400(7) . ?
O002 C00X 1.380(7) . ?
O002 C01N 1.400(7) . ?
O003 C027 1.380(8) . ?
O003 C020 1.391(7) . ?
O004 C038 1.361(8) . ?
O004 C02K 1.391(8) . ?
O005 C02M 1.377(8) . ?
O005 C02E 1.397(8) . ?
N006 C00U 1.383(7) . ?
N006 C016 1.410(8) . ?
N006 C00V 1.454(8) . ?
N007 C00Q 1.325(7) . ?
N007 C010 1.346(7) . ?
O10 C02H 1.366(8) . ?
O10 C02W 1.391(8) . ?
N009 C00M 1.338(8) . ?
N009 C01A 1.353(8) . ?
N00A C018 1.326(7) . ?
N00A C00Z 1.376(8) . ?
N00B C01F 1.308(7) . ?
N00B C010 1.372(8) . ?
N00C C01Y 1.417(7) . ?
N00C C00Y 1.424(8) . ?
N00C C00K 1.441(7) . ?
N00D C023 1.409(8) . ?
N00D C02Q 1.411(8) . ?
N00D C01C 1.436(8) . ?
N00E C00O 1.404(8) . ?
N00E C00P 1.405(8) . ?
N00E C00S 1.451(8) . ?
N00F C00N 1.318(7) . ?
N00F C01T 1.369(8) . ?
N00G C01I 1.420(8) . ?
N00G C02D 1.435(9) . ?
N00G C037 1.443(8) . ?
N00H C02P 1.300(8) . ?
N00H C01A 1.359(8) . ?
N00I C02C 1.402(8) . ?
N00I C02O 1.428(8) . ?
N00I C01X 1.447(8) . ?
C00J C011 1.370(8) . ?
C00J C01K 1.394(8) . ?
C00J C00Q 1.481(8) . ?
C00K C017 1.371(8) . ?
C00K C01L 1.375(9) . ?
C00L C01S 1.388(8) . ?
C00L C01B 1.402(8) . ?
C00L C00M 1.479(8) . ?
C00M C00N 1.431(8) . ?
C00N C013 1.487(9) . ?
C00O C01G 1.384(8) . ?
C00O C014 1.406(9) . ?
C00P C021 1.388(9) . ?
C00P C00W 1.391(9) . ?
C00Q C018 1.427(9) . ?
C00R C00V 1.359(9) . ?
C00R C01E 1.396(9) . ?
C00R H00R 0.9300 . ?
C00S C015 1.380(8) . ?
C00S C01D 1.385(9) . ?
C00T C01P 1.372(9) . ?
C00T C01E 1.402(9) . ?
C00T C018 1.473(9) . ?
C00U C019 1.395(8) . ?
C00U C01N 1.414(8) . ?
C00V C01H 1.381(9) . ?
C00W C01U 1.349(8) . ?
C00X C028 1.369(8) . ?
C00X C016 1.383(9) . ?
C00Y C02F 1.390(8) . ?
C00Y C020 1.400(9) . ?
C00Z C010 1.389(8) . ?
C00Z C02A 1.410(8) . ?
C011 C012 1.377(8) . ?
C011 H011 0.9300 . ?
C012 C01X 1.392(9) . ?
C012 H012 0.9300 . ?
C013 C01Q 1.389(9) . ?
C013 C01J 1.392(8) . ?
C014 C01V 1.353(8) . ?
C015 C01Q 1.384(9) . ?
C015 H015 0.9300 . ?
C016 C01M 1.360(8) . ?
C017 C01B 1.390(8) . ?
C017 H017 0.9300 . ?
C019 C01R 1.385(8) . ?
C019 H019 0.9300 . ?
C01A C01T 1.378(9) . ?
C01B H01B 0.9300 . ?
C01C C02A 1.371(9) . ?
C01C C01F 1.426(9) . ?
C01D C01J 1.345(9) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G C022 1.394(8) . ?
C01G H01G 0.9300 . ?
C01H C01P 1.366(9) . ?
C01H H01H 0.9300 . ?
C01I C01W 1.386(9) . ?
C01I C02P 1.401(9) . ?
C01J H01J 0.9300 . ?
C01K C01Z 1.361(8) . ?
C01K H01K 0.9300 . ?
C01L C01S 1.385(8) . ?
C01L H01L 0.9300 . ?
C01M C02G 1.401(9) . ?
C01M H01M 0.9300 . ?
C01N C01O 1.366(8) . ?
C01O C02I 1.373(9) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R C02I 1.373(9) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01T C01W 1.408(9) . ?
C01U C029 1.387(9) . ?
C01U H01U 0.9300 . ?
C01V C026 1.370(8) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X C01Z 1.387(9) . ?
C01Y C027 1.370(9) . ?
C01Y C02J 1.364(9) . ?
C01Z H01Z 0.9300 . ?
C020 C031 1.353(9) . ?
C021 C02B 1.374(9) . ?
C021 H021 0.9300 . ?
C022 C026 1.365(9) . ?
C022 H022 0.9300 . ?
C023 C02E 1.380(9) . ?
C023 C02S 1.392(9) . ?
C024 C028 1.375(9) . ?
C024 C02G 1.391(9) . ?
C024 H024 0.9300 . ?
C025 C02H 1.341(9) . ?
C025 C02N 1.348(9) . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C027 C033 1.395(9) . ?
C028 H028 0.9300 . ?
C029 C02B 1.381(10) . ?
C029 H029 0.9300 . ?
C02A H02A 0.9300 . ?
C02B H02B 0.9300 . ?
C02C C036 1.376(9) . ?
C02C C02K 1.393(9) . ?
C02D C02W 1.396(9) . ?
C02D C02T 1.418(9) . ?
C02E C02X 1.368(9) . ?
C02F C02R 1.371(9) . ?
C02F H02F 0.9300 . ?
C02G H02G 0.9300 . ?
C02H C037 1.409(9) . ?
C02I H02I 0.9300 . ?
C02J C03K 1.396(9) . ?
C02J H02J 0.9300 . ?
C02K C02V 1.354(9) . ?
C02L C02Z 1.400(10) . ?
C02L C02M 1.394(10) . ?
C02L H02L 0.9300 . ?
C02M C02Q 1.366(9) . ?
C02N C03A 1.361(9) . ?
C02N H02N 0.9300 . ?
C02O C02Y 1.377(9) . ?
C02O C038 1.398(9) . ?
C02P H02P 0.9300 . ?
C02Q C030 1.378(9) . ?
C02R C034 1.371(9) . ?
C02R H02R 0.9300 . ?
C02S C032 1.371(9) . ?
C02S H02S 0.9300 . ?
C02T C03B 1.370(9) . ?
C02T H02T 0.9300 . ?
C02U C03I 1.368(10) . ?
C02U C038 1.379(9) . ?
C02U H02U 0.9300 . ?
C02V C03G 1.404(10) . ?
C02V H02V 0.9300 . ?
C02W C03C 1.379(9) . ?
C02X C039 1.415(10) . ?
C02X H02X 0.9300 . ?
C02Y C035 1.373(9) . ?
C02Y H02Y 0.9300 . ?
C02Z C03J 1.388(10) . ?
C02Z H02Z 0.9300 . ?
C030 C03J 1.380(10) . ?
C030 H030 0.9300 . ?
C031 C034 1.375(9) . ?
C031 H031 0.9300 . ?
C032 C039 1.367(9) . ?
C032 H032 0.9300 . ?
C033 C03H 1.379(10) . ?
C033 H033 0.9300 . ?
C034 H034 0.9300 . ?
C035 C03I 1.376(10) . ?
C035 H035 0.9300 . ?
C036 C03F 1.394(10) . ?
C036 H036 0.9300 . ?
C037 C03D 1.372(10) . ?
C039 H039 0.9300 . ?
C03A C03D 1.391(9) . ?
C03A H03A 0.9300 . ?
C03B C03E 1.427(10) . ?
C03B H03B 0.9300 . ?
C03C C03E 1.377(10) . ?
C03C H03C 0.9300 . ?
C03D H03D 0.9300 . ?
C03E H03E 0.9300 . ?
C03F C03G 1.371(10) . ?
C03F H03F 0.9300 . ?
C03G H03G 0.9300 . ?
C03H C03K 1.359(10) . ?
C03H H03H 0.9300 . ?
C03I H03I 0.9300 . ?
C03J H03J 0.9300 . ?
C03K H03K 0.9300 . ?

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
C00W O001 C014 118.4(5) . . ?
C00X O002 C01N 117.3(5) . . ?
C027 O003 C020 117.7(5) . . ?
C038 O004 C02K 118.1(6) . . ?
C02M O005 C02E 116.4(6) . . ?
C00U N006 C016 119.9(6) . . ?
C00U N006 C00V 119.0(5) . . ?
C016 N006 C00V 118.7(6) . . ?
C00Q N007 C010 116.8(6) . . ?
C02H O10 C02W 119.6(6) . . ?
C00M N009 C01A 117.0(6) . . ?
C018 N00A C00Z 117.1(6) . . ?
C01F N00B C010 117.5(6) . . ?
C01Y N00C C00Y 116.5(6) . . ?
C01Y N00C C00K 117.2(6) . . ?
C00Y N00C C00K 118.1(5) . . ?
C023 N00D C02Q 116.9(6) . . ?
C023 N00D C01C 117.2(5) . . ?
C02Q N00D C01C 118.9(6) . . ?
C00O N00E C00P 119.3(6) . . ?
C00O N00E C00S 117.7(5) . . ?
C00P N00E C00S 120.0(5) . . ?
C00N N00F C01T 115.8(6) . . ?
C01I N00G C02D 119.3(6) . . ?
C01I N00G C037 117.5(6) . . ?
C02D N00G C037 115.4(6) . . ?
C02P N00H C01A 118.8(6) . . ?
C02C N00I C02O 116.3(6) . . ?
C02C N00I C01X 116.2(6) . . ?
C02O N00I C01X 116.1(5) . . ?
C011 C00J C01K 118.4(6) . . ?
C011 C00J C00Q 121.0(6) . . ?
C01K C00J C00Q 120.4(6) . . ?
C017 C00K C01L 120.7(6) . . ?
C017 C00K N00C 120.7(6) . . ?
C01L C00K N00C 118.6(6) . . ?
C01S C00L C01B 117.8(6) . . ?
C01S C00L C00M 121.1(6) . . ?
C01B C00L C00M 121.0(6) . . ?
N009 C00M C00N 120.8(6) . . ?
N009 C00M C00L 117.2(6) . . ?
C00N C00M C00L 121.8(6) . . ?
N00F C00N C00M 122.1(6) . . ?
N00F C00N C013 115.2(6) . . ?
C00M C00N C013 122.6(6) . . ?
C01G C00O C014 117.5(6) . . ?
C01G C00O N00E 123.5(6) . . ?
C014 C00O N00E 119.0(6) . . ?
C021 C00P C00W 116.6(7) . . ?
C021 C00P N00E 123.2(7) . . ?
C00W C00P N00E 120.1(6) . . ?
N007 C00Q C018 121.5(6) . . ?
N007 C00Q C00J 117.0(6) . . ?
C018 C00Q C00J 121.5(6) . . ?
C00V C00R C01E 119.3(7) . . ?
C00V C00R H00R 120.4 . . ?
C01E C00R H00R 120.4 . . ?
C015 C00S C01D 121.1(6) . . ?
C015 C00S N00E 119.0(6) . . ?
C01D C00S N00E 119.9(7) . . ?
C01P C00T C01E 118.8(6) . . ?
C01P C00T C018 120.1(7) . . ?
C01E C00T C018 121.1(6) . . ?
N006 C00U C019 123.1(6) . . ?
N006 C00U C01N 119.1(6) . . ?
C019 C00U C01N 117.7(6) . . ?
C00R C00V C01H 120.6(6) . . ?
C00R C00V N006 119.6(6) . . ?
C01H C00V N006 119.8(6) . . ?
C01U C00W C00P 121.8(7) . . ?
C01U C00W O001 117.0(7) . . ?
C00P C00W O001 121.2(6) . . ?
C028 C00X C016 122.2(7) . . ?
C028 C00X O002 115.0(7) . . ?
C016 C00X O002 122.9(6) . . ?
C02F C00Y C020 117.5(7) . . ?
C02F C00Y N00C 121.9(6) . . ?
C020 C00Y N00C 120.5(6) . . ?
N00A C00Z C010 120.3(6) . . ?
N00A C00Z C02A 118.9(6) . . ?
C010 C00Z C02A 120.8(7) . . ?
N007 C010 N00B 115.5(6) . . ?
N007 C010 C00Z 122.6(6) . . ?
N00B C010 C00Z 121.8(6) . . ?
C00J C011 C012 122.0(6) . . ?
C00J C011 H011 119.0 . . ?
C012 C011 H011 119.0 . . ?
C011 C012 C01X 118.8(7) . . ?
C011 C012 H012 120.6 . . ?
C01X C012 H012 120.6 . . ?
C01Q C013 C01J 118.6(6) . . ?
C01Q C013 C00N 121.4(6) . . ?
C01J C013 C00N 119.9(6) . . ?
C01V C014 C00O 121.2(7) . . ?
C01V C014 O001 117.3(6) . . ?
C00O C014 O001 121.4(6) . . ?
C01Q C015 C00S 118.5(6) . . ?
C01Q C015 H015 120.7 . . ?
C00S C015 H015 120.7 . . ?
C01M C016 C00X 117.9(7) . . ?
C01M C016 N006 123.1(7) . . ?
C00X C016 N006 119.1(6) . . ?
C00K C017 C01B 119.4(6) . . ?
C00K C017 H017 120.3 . . ?
C01B C017 H017 120.3 . . ?
N00A C018 C00Q 121.2(6) . . ?
N00A C018 C00T 115.3(6) . . ?
C00Q C018 C00T 123.5(6) . . ?
C01R C019 C00U 120.7(7) . . ?
C01R C019 H019 119.7 . . ?
C00U C019 H019 119.7 . . ?
N009 C01A N00H 117.8(7) . . ?
N009 C01A C01T 121.2(7) . . ?
N00H C01A C01T 121.0(7) . . ?
C017 C01B C00L 121.0(6) . . ?
C017 C01B H01B 119.5 . . ?
C00L C01B H01B 119.5 . . ?
C02A C01C C01F 120.0(7) . . ?
C02A C01C N00D 121.4(7) . . ?
C01F C01C N00D 118.6(7) . . ?
C01J C01D C00S 119.7(7) . . ?
C01J C01D H01D 120.2 . . ?
C00S C01D H01D 120.2 . . ?
C00R C01E C00T 120.1(6) . . ?
C00R C01E H01E 119.9 . . ?
C00T C01E H01E 119.9 . . ?
N00B C01F C01C 123.5(7) . . ?
N00B C01F H01F 118.2 . . ?
C01C C01F H01F 118.2 . . ?
C00O C01G C022 120.8(7) . . ?
C00O C01G H01G 119.6 . . ?
C022 C01G H01G 119.6 . . ?
C01P C01H C00V 120.5(7) . . ?
C01P C01H H01H 119.8 . . ?
C00V C01H H01H 119.8 . . ?
C01W C01I C02P 117.6(7) . . ?
C01W C01I N00G 121.0(7) . . ?
C02P C01I N00G 121.4(7) . . ?
C01D C01J C013 121.2(6) . . ?
C01D C01J H01J 119.4 . . ?
C013 C01J H01J 119.4 . . ?
C01Z C01K C00J 120.7(7) . . ?
C01Z C01K H01K 119.6 . . ?
C00J C01K H01K 119.6 . . ?
C00K C01L C01S 120.0(6) . . ?
C00K C01L H01L 120.0 . . ?
C01S C01L H01L 120.0 . . ?
C016 C01M C02G 120.9(7) . . ?
C016 C01M H01M 119.5 . . ?
C02G C01M H01M 119.5 . . ?
C01O C01N O002 118.3(6) . . ?
C01O C01N C00U 120.2(7) . . ?
O002 C01N C00U 121.5(6) . . ?
C01N C01O C02I 121.4(7) . . ?
C01N C01O H01O 119.3 . . ?
C02I C01O H01O 119.3 . . ?
C01H C01P C00T 120.7(7) . . ?
C01H C01P H01P 119.7 . . ?
C00T C01P H01P 119.7 . . ?
C015 C01Q C013 120.8(7) . . ?
C015 C01Q H01Q 119.6 . . ?
C013 C01Q H01Q 119.6 . . ?
C02I C01R C019 120.5(7) . . ?
C02I C01R H01R 119.8 . . ?
C019 C01R H01R 119.8 . . ?
C01L C01S C00L 121.0(6) . . ?
C01L C01S H01S 119.5 . . ?
C00L C01S H01S 119.5 . . ?
N00F C01T C01A 122.6(7) . . ?
N00F C01T C01W 117.3(7) . . ?
C01A C01T C01W 120.1(7) . . ?
C00W C01U C029 121.3(7) . . ?
C00W C01U H01U 119.4 . . ?
C029 C01U H01U 119.4 . . ?
C014 C01V C026 120.4(7) . . ?
C014 C01V H01V 119.8 . . ?
C026 C01V H01V 119.8 . . ?
C01I C01W C01T 117.9(7) . . ?
C01I C01W H01W 121.0 . . ?
C01T C01W H01W 121.0 . . ?
C01Z C01X C012 119.7(7) . . ?
C01Z C01X N00I 119.2(7) . . ?
C012 C01X N00I 121.1(7) . . ?
C027 C01Y C02J 117.8(7) . . ?
C027 C01Y N00C 121.1(7) . . ?
C02J C01Y N00C 121.0(7) . . ?
C01K C01Z C01X 120.3(7) . . ?
C01K C01Z H01Z 119.8 . . ?
C01X C01Z H01Z 119.8 . . ?
C031 C020 O003 118.2(7) . . ?
C031 C020 C00Y 120.4(7) . . ?
O003 C020 C00Y 121.3(7) . . ?
C02B C021 C00P 122.0(7) . . ?
C02B C021 H021 119.0 . . ?
C00P C021 H021 119.0 . . ?
C026 C022 C01G 119.6(7) . . ?
C026 C022 H022 120.2 . . ?
C01G C022 H022 120.2 . . ?
C02E C023 C02S 117.4(7) . . ?
C02E C023 N00D 121.1(6) . . ?
C02S C023 N00D 121.3(7) . . ?
C028 C024 C02G 118.1(7) . . ?
C028 C024 H024 121.0 . . ?
C02G C024 H024 121.0 . . ?
C02H C025 C02N 121.1(7) . . ?
C02H C025 H025 119.4 . . ?
C02N C025 H025 119.4 . . ?
C022 C026 C01V 120.4(7) . . ?
C022 C026 H026 119.8 . . ?
C01V C026 H026 119.8 . . ?
C01Y C027 O003 122.6(6) . . ?
C01Y C027 C033 121.4(8) . . ?
O003 C027 C033 116.0(7) . . ?
C00X C028 C024 120.5(7) . . ?
C00X C028 H028 119.7 . . ?
C024 C028 H028 119.7 . . ?
C02B C029 C01U 118.2(7) . . ?
C02B C029 H029 120.9 . . ?
C01U C029 H029 120.9 . . ?
C01C C02A C00Z 116.3(7) . . ?
C01C C02A H02A 121.9 . . ?
C00Z C02A H02A 121.9 . . ?
C021 C02B C029 120.0(7) . . ?
C021 C02B H02B 120.0 . . ?
C029 C02B H02B 120.0 . . ?
C036 C02C C02K 117.1(7) . . ?
C036 C02C N00I 121.4(7) . . ?
C02K C02C N00I 121.5(7) . . ?
C02W C02D C02T 118.6(7) . . ?
C02W C02D N00G 121.1(7) . . ?
C02T C02D N00G 120.3(7) . . ?
C02X C02E C023 122.1(7) . . ?
C02X C02E O005 116.3(7) . . ?
C023 C02E O005 121.6(7) . . ?
C02R C02F C00Y 121.3(7) . . ?
C02R C02F H02F 119.3 . . ?
C00Y C02F H02F 119.3 . . ?
C024 C02G C01M 120.4(7) . . ?
C024 C02G H02G 119.8 . . ?
C01M C02G H02G 119.8 . . ?
C025 C02H O10 118.1(8) . . ?
C025 C02H C037 120.8(7) . . ?
O10 C02H C037 121.1(7) . . ?
C01O C02I C01R 119.4(7) . . ?
C01O C02I H02I 120.3 . . ?
C01R C02I H02I 120.3 . . ?
C01Y C02J C03K 122.5(7) . . ?
C01Y C02J H02J 118.8 . . ?
C03K C02J H02J 118.8 . . ?
C02V C02K O004 115.1(7) . . ?
C02V C02K C02C 123.6(8) . . ?
O004 C02K C02C 121.3(6) . . ?
C02Z C02L C02M 119.3(7) . . ?
C02Z C02L H02L 120.4 . . ?
C02M C02L H02L 120.4 . . ?
C02Q C02M O005 124.0(7) . . ?
C02Q C02M C02L 121.6(8) . . ?
O005 C02M C02L 114.4(7) . . ?
C025 C02N C03A 120.3(7) . . ?
C025 C02N H02N 119.9 . . ?
C03A C02N H02N 119.9 . . ?
C02Y C02O C038 117.7(7) . . ?
C02Y C02O N00I 122.0(7) . . ?
C038 C02O N00I 120.3(7) . . ?
N00H C02P C01I 124.5(7) . . ?
N00H C02P H02P 117.7 . . ?
C01I C02P H02P 117.7 . . ?
C02M C02Q C030 119.2(7) . . ?
C02M C02Q N00D 119.9(7) . . ?
C030 C02Q N00D 120.9(7) . . ?
C02F C02R C034 120.0(7) . . ?
C02F C02R H02R 120.0 . . ?
C034 C02R H02R 120.0 . . ?
C032 C02S C023 122.4(7) . . ?
C032 C02S H02S 118.8 . . ?
C023 C02S H02S 118.8 . . ?
C03B C02T C02D 119.9(7) . . ?
C03B C02T H02T 120.1 . . ?
C02D C02T H02T 120.1 . . ?
C03I C02U C038 121.7(8) . . ?
C03I C02U H02U 119.2 . . ?
C038 C02U H02U 119.2 . . ?
C02K C02V C03G 117.9(8) . . ?
C02K C02V H02V 121.0 . . ?
C03G C02V H02V 121.0 . . ?
C03C C02W O10 116.7(7) . . ?
C03C C02W C02D 121.8(7) . . ?
O10 C02W C02D 121.4(7) . . ?
C02E C02X C039 118.6(7) . . ?
C02E C02X H02X 120.7 . . ?
C039 C02X H02X 120.7 . . ?
C035 C02Y C02O 121.6(7) . . ?
C035 C02Y H02Y 119.2 . . ?
C02O C02Y H02Y 119.2 . . ?
C02L C02Z C03J 118.4(7) . . ?
C02L C02Z H02Z 120.8 . . ?
C03J C02Z H02Z 120.8 . . ?
C03J C030 C02Q 120.4(7) . . ?
C03J C030 H030 119.8 . . ?
C02Q C030 H030 119.8 . . ?
C020 C031 C034 121.4(7) . . ?
C020 C031 H031 119.3 . . ?
C034 C031 H031 119.3 . . ?
C02S C032 C039 119.0(7) . . ?
C02S C032 H032 120.5 . . ?
C039 C032 H032 120.5 . . ?
C03H C033 C027 119.0(7) . . ?
C03H C033 H033 120.5 . . ?
C027 C033 H033 120.5 . . ?
C02R C034 C031 119.3(7) . . ?
C02R C034 H034 120.4 . . ?
C031 C034 H034 120.4 . . ?
C02Y C035 C03I 120.7(7) . . ?
C02Y C035 H035 119.7 . . ?
C03I C035 H035 119.7 . . ?
C02C C036 C03F 121.2(7) . . ?
C02C C036 H036 119.4 . . ?
C03F C036 H036 119.4 . . ?
C03D C037 C02H 117.5(7) . . ?
C03D C037 N00G 121.2(7) . . ?
C02H C037 N00G 121.2(7) . . ?
O004 C038 C02U 117.8(7) . . ?
O004 C038 C02O 122.3(7) . . ?
C02U C038 C02O 120.0(7) . . ?
C032 C039 C02X 120.5(7) . . ?
C032 C039 H039 119.8 . . ?
C02X C039 H039 119.8 . . ?
C02N C03A C03D 119.8(8) . . ?
C02N C03A H03A 120.1 . . ?
C03D C03A H03A 120.1 . . ?
C02T C03B C03E 120.1(7) . . ?
C02T C03B H03B 119.9 . . ?
C03E C03B H03B 119.9 . . ?
C02W C03C C03E 119.4(8) . . ?
C02W C03C H03C 120.3 . . ?
C03E C03C H03C 120.3 . . ?
C037 C03D C03A 120.4(8) . . ?
C037 C03D H03D 119.8 . . ?
C03A C03D H03D 119.8 . . ?
C03C C03E C03B 120.1(8) . . ?
C03C C03E H03E 120.0 . . ?
C03B C03E H03E 120.0 . . ?
C03G C03F C036 119.5(8) . . ?
C03G C03F H03F 120.3 . . ?
C036 C03F H03F 120.3 . . ?
C03F C03G C02V 120.5(7) . . ?
C03F C03G H03G 119.7 . . ?
C02V C03G H03G 119.7 . . ?
C03K C03H C033 120.9(7) . . ?
C03K C03H H03H 119.6 . . ?
C033 C03H H03H 119.6 . . ?
C02U C03I C035 118.4(8) . . ?
C02U C03I H03I 120.8 . . ?
C035 C03I H03I 120.8 . . ?
C030 C03J C02Z 121.2(8) . . ?
C030 C03J H03J 119.4 . . ?
C02Z C03J H03J 119.4 . . ?
C03H C03K C02J 118.5(8) . . ?
C03H C03K H03K 120.7 . . ?
C02J C03K H03K 120.7 . . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.080


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane-Ethanol mixture'
_exptl_crystal_preparation       Luminescent
