# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_exp_1538
_database_code_depnum_ccdc_archive 'CCDC 2084415'
loop_
_audit_author_name
_audit_author_address
'zmh zmh'
;hunan nolmal university
China
;
_audit_update_record             
;
2021-05-18 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H27 N O2'
_chemical_formula_weight         517.59

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      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                   10.5217(10)
_cell_length_b                   13.1295(9)
_cell_length_c                   20.5653(9)
_cell_angle_alpha                86.732(5)
_cell_angle_beta                 79.487(6)
_cell_angle_gamma                69.258(7)
_cell_volume                     2612.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.632
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17171
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.185
_diffrn_reflns_theta_max         72.060
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9974
_reflns_number_gt                8391
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0848P)²+0.4419P] 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         9974
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
O2 O 0.14777(13) 0.33133(10) 0.20087(6) 0.0254(3) Uani 1 1 d . . . . .
O1 O 0.28367(12) 0.44155(10) -0.00654(6) 0.0229(3) Uani 1 1 d . . . . .
N1 N 0.22350(14) 0.38884(11) 0.09899(7) 0.0187(3) Uani 1 1 d . . . . .
C36 C -0.08812(16) 0.82731(14) -0.08951(8) 0.0193(3) Uani 1 1 d . . . . .
H36 H -0.080230 0.754713 -0.091723 0.023 Uiso 1 1 calc R U . . .
C1 C 0.47579(17) 0.39492(14) 0.12918(8) 0.0226(3) Uani 1 1 d . . . . .
H1 H 0.395169 0.455613 0.136145 0.027 Uiso 1 1 calc R U . . .
C16 C 0.19417(16) 0.63589(13) 0.09789(8) 0.0179(3) Uani 1 1 d . . . . .
C10 C -0.12923(17) 0.49680(13) 0.20224(8) 0.0191(3) Uani 1 1 d . . . . .
H10 H -0.129984 0.443487 0.233929 0.023 Uiso 1 1 calc R U . . .
C11 C -0.24941(17) 0.58296(14) 0.19612(8) 0.0209(3) Uani 1 1 d . . . . .
H11 H -0.330427 0.587381 0.224880 0.025 Uiso 1 1 calc R U . . .
C8 C 0.12576(17) 0.39900(14) 0.15776(8) 0.0190(3) Uani 1 1 d . . . . .
C6 C 0.47413(16) 0.29937(13) 0.10433(7) 0.0190(3) Uani 1 1 d . . . . .
C35 C -0.05636(17) 0.88041(15) -0.14720(8) 0.0225(3) Uani 1 1 d . . . . .
H35 H -0.028636 0.843636 -0.187571 0.027 Uiso 1 1 calc R U . . .
C21 C 0.15735(17) 0.67086(14) 0.16369(8) 0.0204(3) Uani 1 1 d . . . . .
H21 H 0.079786 0.662420 0.189856 0.025 Uiso 1 1 calc R U . . .
C37 C 0.21151(16) 0.46575(14) 0.04728(8) 0.0184(3) Uani 1 1 d . . . . .
C4 C 0.71581(17) 0.21397(15) 0.11046(8) 0.0237(3) Uani 1 1 d . . . . .
H4 H 0.795973 0.152816 0.104531 0.028 Uiso 1 1 calc R U . . .
C5 C 0.59536(17) 0.20935(14) 0.09438(8) 0.0207(3) Uani 1 1 d . . . . .
H5 H 0.595857 0.145471 0.076798 0.025 Uiso 1 1 calc R U . . .
C7 C 0.34408(17) 0.28838(13) 0.08874(8) 0.0209(3) Uani 1 1 d . . . . .
H7A H 0.361248 0.265238 0.043019 0.025 Uiso 1 1 calc R U . . .
H7B H 0.323392 0.231886 0.116332 0.025 Uiso 1 1 calc R U . . .
C14 C -0.01041(16) 0.57321(14) 0.11421(7) 0.0176(3) Uani 1 1 d . . . . .
C32 C -0.14251(16) 0.99022(14) -0.02659(8) 0.0208(3) Uani 1 1 d . . . . .
H32 H -0.173097 1.028012 0.013456 0.025 Uiso 1 1 calc R U . . .
C31 C -0.13171(15) 0.88085(13) -0.02820(8) 0.0181(3) Uani 1 1 d . . . . .
C13 C -0.13017(16) 0.65847(13) 0.10618(8) 0.0173(3) Uani 1 1 d . . . . .
C24 C -0.16941(16) 0.82552(13) 0.03322(7) 0.0178(3) Uani 1 1 d . . . . .
C9 C -0.00581(16) 0.49153(13) 0.15950(8) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.71678(17) 0.30984(15) 0.13542(8) 0.0238(4) Uani 1 1 d . . . . .
H3 H 0.797170 0.313048 0.146438 0.029 Uiso 1 1 calc R U . . .
C17 C 0.31195(17) 0.64914(14) 0.05921(8) 0.0212(3) Uani 1 1 d . . . . .
H17 H 0.337587 0.626588 0.015194 0.025 Uiso 1 1 calc R U . . .
C12 C -0.25299(16) 0.66314(14) 0.14838(8) 0.0198(3) Uani 1 1 d . . . . .
H12 H -0.335562 0.718906 0.144540 0.024 Uiso 1 1 calc R U . . .
C26 C -0.27880(17) 0.91977(14) 0.14269(8) 0.0211(3) Uani 1 1 d . . . . .
H26 H -0.191300 0.900298 0.153570 0.025 Uiso 1 1 calc R U . . .
C18 C 0.39003(17) 0.69562(15) 0.08632(9) 0.0250(4) Uani 1 1 d . . . . .
H18 H 0.468162 0.703653 0.060472 0.030 Uiso 1 1 calc R U . . .
C2 C 0.59694(18) 0.40054(15) 0.14372(8) 0.0240(3) Uani 1 1 d . . . . .
H2 H 0.597622 0.465550 0.159120 0.029 Uiso 1 1 calc R U . . .
C19 C 0.35224(18) 0.73033(15) 0.15194(9) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.404799 0.761554 0.170013 0.030 Uiso 1 1 calc R U . . .
C25 C -0.29385(16) 0.89056(13) 0.08082(8) 0.0180(3) Uani 1 1 d . . . . .
C29 C -0.54120(17) 0.97829(14) 0.11102(9) 0.0237(3) Uani 1 1 d . . . . .
H29 H -0.628954 0.996845 0.100586 0.028 Uiso 1 1 calc R U . . .
C33 C -0.10828(17) 1.04290(14) -0.08381(9) 0.0241(4) Uani 1 1 d . . . . .
H33 H -0.113492 1.114866 -0.081700 0.029 Uiso 1 1 calc R U . . .
C34 C -0.06604(17) 0.98824(15) -0.14454(8) 0.0239(4) Uani 1 1 d . . . . .
H34 H -0.044487 1.023927 -0.183028 0.029 Uiso 1 1 calc R U . . .
C20 C 0.23514(18) 0.71805(14) 0.19048(8) 0.0233(3) Uani 1 1 d . . . . .
H20 H 0.209125 0.741604 0.234309 0.028 Uiso 1 1 calc R U . . .
C27 C -0.39481(19) 0.97803(14) 0.18808(8) 0.0250(4) Uani 1 1 d . . . . .
H27 H -0.384459 0.997156 0.229136 0.030 Uiso 1 1 calc R U . . .
C28 C -0.52538(18) 1.00738(14) 0.17198(9) 0.0253(4) Uani 1 1 d . . . . .
H28 H -0.602476 1.046651 0.202125 0.030 Uiso 1 1 calc R U . . .
C30 C -0.42552(17) 0.92123(13) 0.06541(8) 0.0206(3) Uani 1 1 d . . . . .
H30 H -0.436502 0.903442 0.024158 0.025 Uiso 1 1 calc R U . . .
O3 O 0.90610(13) 0.18451(10) 0.30521(6) 0.0252(3) Uani 1 1 d . . . . .
O4 O 0.73021(12) 0.06097(10) 0.50037(6) 0.0231(3) Uani 1 1 d . . . . .
N2 N 0.80767(14) 0.11982(12) 0.39904(7) 0.0197(3) Uani 1 1 d . . . . .
C46 C 1.03881(17) 0.01233(14) 0.34279(8) 0.0192(3) Uani 1 1 d . . . . .
C64 C 1.06020(16) -0.34305(14) 0.57988(8) 0.0216(3) Uani 1 1 d . . . . .
H64 H 1.036289 -0.268089 0.583830 0.026 Uiso 1 1 calc R U . . .
C43 C 0.57021(17) 0.22396(14) 0.37944(8) 0.0218(3) Uani 1 1 d . . . . .
C44 C 0.69092(17) 0.22417(14) 0.40917(8) 0.0224(3) Uani 1 1 d . . . . .
H44A H 0.721708 0.282192 0.389485 0.027 Uiso 1 1 calc R U . . .
H44B H 0.661087 0.239134 0.456228 0.027 Uiso 1 1 calc R U . . .
C63 C 1.12810(16) -0.39390(14) 0.51897(8) 0.0195(3) Uani 1 1 d . . . . .
C51 C 1.03094(16) -0.07343(14) 0.38299(7) 0.0178(3) Uani 1 1 d . . . . .
C57 C 0.65957(18) -0.21055(15) 0.33029(9) 0.0255(4) Uani 1 1 d . . . . .
H57 H 0.608235 -0.240867 0.310580 0.031 Uiso 1 1 calc R U . . .
C48 C 1.28207(17) -0.08645(15) 0.31186(8) 0.0233(3) Uani 1 1 d . . . . .
H48 H 1.367124 -0.091710 0.286683 0.028 Uiso 1 1 calc R U . . .
C45 C 0.91462(17) 0.11113(14) 0.34472(8) 0.0203(3) Uani 1 1 d . . . . .
C66 C 1.06084(18) -0.51340(16) 0.62921(9) 0.0275(4) Uani 1 1 d . . . . .
H66 H 1.038485 -0.552978 0.665653 0.033 Uiso 1 1 calc R U . . .
C50 C 1.14476(16) -0.16410(13) 0.39167(8) 0.0176(3) Uani 1 1 d . . . . .
C59 C 0.86872(17) -0.17326(14) 0.32863(8) 0.0209(3) Uani 1 1 d . . . . .
H59 H 0.956595 -0.178046 0.307331 0.025 Uiso 1 1 calc R U . . .
C53 C 0.80806(16) 0.03882(14) 0.44744(8) 0.0188(3) Uani 1 1 d . . . . .
C54 C 0.81533(16) -0.12148(13) 0.39001(8) 0.0181(3) Uani 1 1 d . . . . .
C47 C 1.16769(17) 0.00559(14) 0.30583(8) 0.0212(3) Uani 1 1 d . . . . .
H47 H 1.176375 0.061771 0.277787 0.025 Uiso 1 1 calc R U . . .
C49 C 1.27339(17) -0.17102(14) 0.35436(8) 0.0212(3) Uani 1 1 d . . . . .
H49 H 1.351741 -0.231279 0.357997 0.025 Uiso 1 1 calc R U . . .
C65 C 1.02769(17) -0.40183(16) 0.63455(9) 0.0258(4) Uani 1 1 d . . . . .
H65 H 0.983710 -0.366437 0.674730 0.031 Uiso 1 1 calc R U . . .
C39 C 0.4676(2) 0.21882(15) 0.28456(9) 0.0277(4) Uani 1 1 d . . . . .
H39 H 0.476345 0.210929 0.239130 0.033 Uiso 1 1 calc R U . . .
C74 C 1.42900(18) -0.42286(14) 0.43197(8) 0.0222(3) Uani 1 1 d . . . . .
H74 H 1.436370 -0.401221 0.472982 0.027 Uiso 1 1 calc R U . . .
C69 C 1.29897(17) -0.39724(13) 0.41491(8) 0.0191(3) Uani 1 1 d . . . . .
C58 C 0.79141(18) -0.21788(15) 0.29897(8) 0.0239(3) Uani 1 1 d . . . . .
H58 H 0.827988 -0.252701 0.258091 0.029 Uiso 1 1 calc R U . . .
C55 C 0.68230(17) -0.11426(15) 0.42086(8) 0.0240(4) Uani 1 1 d . . . . .
H55 H 0.645474 -0.079824 0.461838 0.029 Uiso 1 1 calc R U . . .
C38 C 0.58133(18) 0.21239(15) 0.31158(9) 0.0254(4) Uani 1 1 d . . . . .
H38 H 0.666070 0.200209 0.284129 0.030 Uiso 1 1 calc R U . . .
C67 C 1.12783(19) -0.56596(15) 0.56898(9) 0.0272(4) Uani 1 1 d . . . . .
H67 H 1.149548 -0.640705 0.565158 0.033 Uiso 1 1 calc R U . . .
C71 C 1.40849(19) -0.49270(15) 0.31089(9) 0.0268(4) Uani 1 1 d . . . . .
H71 H 1.401389 -0.517146 0.270599 0.032 Uiso 1 1 calc R U . . .
C70 C 1.28984(18) -0.43276(14) 0.35355(8) 0.0235(3) Uani 1 1 d . . . . .
H70 H 1.203948 -0.416138 0.341308 0.028 Uiso 1 1 calc R U . . .
C72 C 1.53717(19) -0.51628(14) 0.32793(9) 0.0257(4) Uani 1 1 d . . . . .
H72 H 1.616264 -0.555999 0.299041 0.031 Uiso 1 1 calc R U . . .
C68 C 1.16220(18) -0.50730(15) 0.51474(9) 0.0236(3) Uani 1 1 d . . . . .
H68 H 1.208452 -0.543404 0.475008 0.028 Uiso 1 1 calc R U . . .
C40 C 0.3411(2) 0.23692(18) 0.32482(10) 0.0338(4) Uani 1 1 d . . . . .
H40 H 0.265140 0.239641 0.306782 0.041 Uiso 1 1 calc R U . . .
C73 C 1.54789(18) -0.48039(14) 0.38842(9) 0.0247(4) Uani 1 1 d . . . . .
H73 H 1.634229 -0.494810 0.399697 0.030 Uiso 1 1 calc R U . . .
C56 C 0.60492(18) -0.15783(16) 0.39106(9) 0.0280(4) Uani 1 1 d . . . . .
H56 H 0.516231 -0.151745 0.411790 0.034 Uiso 1 1 calc R U . . .
C42 C 0.4428(2) 0.24348(18) 0.41960(9) 0.0324(4) Uani 1 1 d . . . . .
H42 H 0.434119 0.251542 0.465009 0.039 Uiso 1 1 calc R U . . .
C41 C 0.3283(2) 0.2511(2) 0.39268(11) 0.0398(5) Uani 1 1 d . . . . .
H41 H 0.242837 0.265635 0.419896 0.048 Uiso 1 1 calc R U . . .
C62 C 1.17053(16) -0.33407(14) 0.46084(8) 0.0190(3) Uani 1 1 d . . . . .
C60 C 0.95893(16) -0.15474(13) 0.48142(7) 0.0182(3) Uani 1 1 d . . . . .
H60A H 0.967955 -0.115098 0.517677 0.022 Uiso 1 1 calc R U . . .
H60B H 0.899834 -0.196095 0.498317 0.022 Uiso 1 1 calc R U . . .
C15 C 0.11294(16) 0.57978(13) 0.06692(7) 0.0176(3) Uani 1 1 d . . . . .
C52 C 0.90088(16) -0.07597(13) 0.42586(7) 0.0171(3) Uani 1 1 d . . . . .
C23 C -0.09678(16) 0.72246(13) 0.04797(7) 0.0174(3) Uani 1 1 d . . . . .
C61 C 1.10074(16) -0.22959(14) 0.44654(8) 0.0186(3) Uani 1 1 d . . . . .
C22 C 0.04395(16) 0.65002(13) 0.01084(7) 0.0179(3) Uani 1 1 d . . . . .
H22A H 0.097229 0.693380 -0.010673 0.021 Uiso 1 1 calc R U . . .
H22B H 0.033421 0.604821 -0.022021 0.021 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
O2 C8 1.212(2) . ?
O1 C37 1.210(2) . ?
N1 C37 1.415(2) . ?
N1 C8 1.416(2) . ?
N1 C7 1.464(2) . ?
C36 C35 1.390(2) . ?
C36 C31 1.399(2) . ?
C1 C6 1.388(2) . ?
C1 C2 1.389(2) . ?
C16 C21 1.395(2) . ?
C16 C17 1.406(2) . ?
C16 C15 1.542(2) . ?
C10 C11 1.387(2) . ?
C10 C9 1.411(2) . ?
C11 C12 1.393(2) . ?
C8 C9 1.480(2) . ?
C6 C5 1.389(2) . ?
C6 C7 1.517(2) . ?
C35 C34 1.387(3) . ?
C21 C20 1.386(2) . ?
C37 C15 1.515(2) . ?
C4 C5 1.389(2) . ?
C4 C3 1.390(3) . ?
C14 C9 1.373(2) . ?
C14 C13 1.387(2) . ?
C14 C15 1.499(2) . ?
C32 C33 1.386(2) . ?
C32 C31 1.402(2) . ?
C31 C24 1.482(2) . ?
C13 C12 1.403(2) . ?
C13 C23 1.484(2) . ?
C24 C23 1.346(2) . ?
C24 C25 1.496(2) . ?
C3 C2 1.385(2) . ?
C17 C18 1.385(2) . ?
C26 C27 1.397(2) . ?
C26 C25 1.401(2) . ?
C18 C19 1.390(2) . ?
C19 C20 1.394(2) . ?
C25 C30 1.390(2) . ?
C29 C28 1.386(3) . ?
C29 C30 1.393(2) . ?
C33 C34 1.395(2) . ?
C27 C28 1.386(3) . ?
O3 C45 1.214(2) . ?
O4 C53 1.218(2) . ?
N2 C45 1.411(2) . ?
N2 C53 1.414(2) . ?
N2 C44 1.475(2) . ?
C46 C51 1.376(2) . ?
C46 C47 1.404(2) . ?
C46 C45 1.476(2) . ?
C64 C65 1.387(2) . ?
C64 C63 1.399(2) . ?
C43 C42 1.386(2) . ?
C43 C38 1.392(2) . ?
C43 C44 1.508(2) . ?
C63 C68 1.406(2) . ?
C63 C62 1.481(2) . ?
C51 C50 1.388(2) . ?
C51 C52 1.497(2) . ?
C57 C56 1.388(2) . ?
C57 C58 1.391(2) . ?
C48 C47 1.390(2) . ?
C48 C49 1.392(2) . ?
C66 C65 1.386(3) . ?
C66 C67 1.393(3) . ?
C50 C49 1.404(2) . ?
C50 C61 1.486(2) . ?
C59 C58 1.392(2) . ?
C59 C54 1.393(2) . ?
C53 C52 1.516(2) . ?
C54 C55 1.400(2) . ?
C54 C52 1.544(2) . ?
C39 C40 1.382(3) . ?
C39 C38 1.383(3) . ?
C74 C73 1.392(2) . ?
C74 C69 1.394(2) . ?
C69 C70 1.401(2) . ?
C69 C62 1.495(2) . ?
C55 C56 1.385(2) . ?
C67 C68 1.386(3) . ?
C71 C72 1.384(3) . ?
C71 C70 1.390(2) . ?
C72 C73 1.392(3) . ?
C40 C41 1.394(3) . ?
C42 C41 1.386(3) . ?
C62 C61 1.352(2) . ?
C60 C61 1.536(2) . ?
C60 C52 1.556(2) . ?
C15 C22 1.555(2) . ?
C23 C22 1.534(2) . ?

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
C37 N1 C8 125.43(14) . . ?
C37 N1 C7 116.64(13) . . ?
C8 N1 C7 117.86(13) . . ?
C35 C36 C31 121.32(16) . . ?
C6 C1 C2 120.48(16) . . ?
C21 C16 C17 118.78(15) . . ?
C21 C16 C15 122.21(14) . . ?
C17 C16 C15 118.98(14) . . ?
C11 C10 C9 118.77(15) . . ?
C10 C11 C12 122.29(15) . . ?
O2 C8 N1 120.85(15) . . ?
O2 C8 C9 123.74(14) . . ?
N1 C8 C9 115.24(14) . . ?
C1 C6 C5 119.04(15) . . ?
C1 C6 C7 122.56(15) . . ?
C5 C6 C7 118.39(15) . . ?
C34 C35 C36 119.96(15) . . ?
C20 C21 C16 120.68(15) . . ?
O1 C37 N1 120.91(15) . . ?
O1 C37 C15 124.06(15) . . ?
N1 C37 C15 114.81(13) . . ?
C5 C4 C3 120.12(16) . . ?
C4 C5 C6 120.55(16) . . ?
N1 C7 C6 113.90(14) . . ?
C9 C14 C13 123.94(15) . . ?
C9 C14 C15 124.00(15) . . ?
C13 C14 C15 112.06(14) . . ?
C33 C32 C31 120.99(15) . . ?
C36 C31 C32 117.90(15) . . ?
C36 C31 C24 121.54(15) . . ?
C32 C31 C24 120.53(14) . . ?
C14 C13 C12 117.84(15) . . ?
C14 C13 C23 108.11(13) . . ?
C12 C13 C23 133.87(15) . . ?
C23 C24 C31 123.47(14) . . ?
C23 C24 C25 119.69(14) . . ?
C31 C24 C25 116.83(14) . . ?
C14 C9 C10 118.11(15) . . ?
C14 C9 C8 118.28(14) . . ?
C10 C9 C8 123.46(15) . . ?
C2 C3 C4 119.41(16) . . ?
C18 C17 C16 120.36(15) . . ?
C11 C12 C13 118.99(15) . . ?
C27 C26 C25 120.20(16) . . ?
C17 C18 C19 120.36(15) . . ?
C3 C2 C1 120.36(16) . . ?
C18 C19 C20 119.60(16) . . ?
C30 C25 C26 118.93(15) . . ?
C30 C25 C24 121.20(15) . . ?
C26 C25 C24 119.85(15) . . ?
C28 C29 C30 119.92(16) . . ?
C32 C33 C34 120.18(16) . . ?
C35 C34 C33 119.63(15) . . ?
C21 C20 C19 120.21(15) . . ?
C28 C27 C26 120.05(16) . . ?
C29 C28 C27 120.10(16) . . ?
C25 C30 C29 120.77(16) . . ?
C45 N2 C53 125.01(14) . . ?
C45 N2 C44 117.80(14) . . ?
C53 N2 C44 117.03(13) . . ?
C51 C46 C47 118.40(15) . . ?
C51 C46 C45 118.72(14) . . ?
C47 C46 C45 122.66(15) . . ?
C65 C64 C63 121.54(17) . . ?
C42 C43 C38 118.96(17) . . ?
C42 C43 C44 119.60(16) . . ?
C38 C43 C44 121.27(15) . . ?
N2 C44 C43 112.61(14) . . ?
C64 C63 C68 117.68(15) . . ?
C64 C63 C62 122.64(15) . . ?
C68 C63 C62 119.61(15) . . ?
C46 C51 C50 123.58(15) . . ?
C46 C51 C52 123.90(15) . . ?
C50 C51 C52 112.38(14) . . ?
C56 C57 C58 119.75(16) . . ?
C47 C48 C49 122.10(15) . . ?
O3 C45 N2 120.91(15) . . ?
O3 C45 C46 123.28(15) . . ?
N2 C45 C46 115.64(14) . . ?
C65 C66 C67 119.68(16) . . ?
C51 C50 C49 117.85(15) . . ?
C51 C50 C61 108.29(13) . . ?
C49 C50 C61 133.53(15) . . ?
C58 C59 C54 120.42(15) . . ?
O4 C53 N2 120.83(15) . . ?
O4 C53 C52 123.71(15) . . ?
N2 C53 C52 115.23(13) . . ?
C59 C54 C55 118.82(15) . . ?
C59 C54 C52 121.77(14) . . ?
C55 C54 C52 119.37(14) . . ?
C48 C47 C46 118.86(15) . . ?
C48 C49 C50 119.09(16) . . ?
C66 C65 C64 119.92(16) . . ?
C40 C39 C38 120.22(17) . . ?
C73 C74 C69 120.85(16) . . ?
C74 C69 C70 118.71(15) . . ?
C74 C69 C62 121.39(15) . . ?
C70 C69 C62 119.90(15) . . ?
C57 C58 C59 120.18(15) . . ?
C56 C55 C54 120.74(15) . . ?
C39 C38 C43 120.67(17) . . ?
C68 C67 C66 120.27(17) . . ?
C72 C71 C70 120.46(17) . . ?
C71 C70 C69 120.33(17) . . ?
C71 C72 C73 119.83(16) . . ?
C67 C68 C63 120.90(16) . . ?
C39 C40 C41 119.52(18) . . ?
C74 C73 C72 119.79(17) . . ?
C55 C56 C57 120.08(16) . . ?
C41 C42 C43 120.59(18) . . ?
C42 C41 C40 120.01(18) . . ?
C61 C62 C63 124.85(15) . . ?
C61 C62 C69 119.20(14) . . ?
C63 C62 C69 115.94(14) . . ?
C61 C60 C52 103.51(12) . . ?
C14 C15 C37 109.40(13) . . ?
C14 C15 C16 112.37(12) . . ?
C37 C15 C16 106.67(13) . . ?
C14 C15 C22 101.38(12) . . ?
C37 C15 C22 115.97(13) . . ?
C16 C15 C22 111.15(13) . . ?
C51 C52 C53 109.72(13) . . ?
C51 C52 C54 113.26(12) . . ?
C53 C52 C54 105.93(13) . . ?
C51 C52 C60 101.37(12) . . ?
C53 C52 C60 116.34(13) . . ?
C54 C52 C60 110.44(13) . . ?
C24 C23 C13 127.37(14) . . ?
C24 C23 C22 126.83(14) . . ?
C13 C23 C22 105.64(13) . . ?
C62 C61 C50 126.56(15) . . ?
C62 C61 C60 127.93(15) . . ?
C50 C61 C60 105.48(13) . . ?
C23 C22 C15 102.87(12) . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.059

