# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_b
_database_code_depnum_ccdc_archive 'CCDC 2018502'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H30 N6 O4'
_chemical_formula_sum            'C37 H30 N6 O4'
_chemical_formula_weight         622.67
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   27.936(2)
_cell_length_b                   8.2416(4)
_cell_length_c                   27.402(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.792(2)
_cell_angle_gamma                90
_cell_volume                     6127.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2468
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.950
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7386
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1046 before and 0.0840 after correction. The Ratio of minimum to maximum transmission is 0.8906. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2282
_diffrn_reflns_av_unetI/netI     0.1584
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66718
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5108
_reflns_number_total             10931
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         10931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1984
_refine_ls_R_factor_gt           0.0819
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.2397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C20(H20), C23(H23), C25(H25), C16'(H16'),
 C17'(H17'), C18'(H18'), C20'(H20'), C23'(H23'), C25'(H25')
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C2'(H2'), C3'(H3'), C4'(H4'), C5'(H5'), C6'(H6'), C7'(H7'), C9'(H9'),
 C11'(H11'), C12'(H12'), C13'(H13'), C14'(H14'), C15'(H15'), C21'(H21'),
 C22'(H22'), C27'(H27'), C28'(H28'), C29'(H29'), C30'(H30'), C31'(H31'),
 C33'(H33'), C34'(H34'), C35'(H35'), C36'(H36'), C37'(H37')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.48238(18) 0.3215(6) 0.54142(19) 0.0288(12) Uani 1 1 d . . . . .
C2 C 0.4658(2) 0.2610(6) 0.4929(2) 0.0373(14) Uani 1 1 d . . . . .
H2 H 0.4803 0.1659 0.4832 0.045 Uiso 1 1 calc R . . . .
C3 C 0.4285(2) 0.3378(7) 0.4589(2) 0.0439(15) Uani 1 1 d . . . . .
H3 H 0.4182 0.2973 0.4256 0.053 Uiso 1 1 calc R . . . .
C4 C 0.4057(2) 0.4742(7) 0.4729(2) 0.0429(15) Uani 1 1 d . . . . .
H4 H 0.3795 0.5256 0.4495 0.051 Uiso 1 1 calc R . . . .
C5 C 0.4218(2) 0.5349(6) 0.5215(2) 0.0394(14) Uani 1 1 d . . . . .
H5 H 0.4064 0.6275 0.5316 0.047 Uiso 1 1 calc R . . . .
C6 C 0.46038(19) 0.4598(6) 0.5551(2) 0.0367(14) Uani 1 1 d . . . . .
H6 H 0.4719 0.5034 0.5879 0.044 Uiso 1 1 calc R . . . .
C7 C 0.55892(19) 0.1638(6) 0.5622(2) 0.0316(13) Uani 1 1 d . . . . .
H7 H 0.5577 0.1578 0.5273 0.038 Uiso 1 1 calc R . . . .
C8 C 0.59701(18) 0.0919(5) 0.59439(19) 0.0268(12) Uani 1 1 d . . . . .
C9 C 0.6340(2) 0.0121(6) 0.5751(2) 0.0327(13) Uani 1 1 d . . . . .
H9 H 0.6310 0.0111 0.5399 0.039 Uiso 1 1 calc R . . . .
C10 C 0.7054(2) -0.1452(6) 0.5834(2) 0.0402(14) Uani 1 1 d . . . . .
C11 C 0.7539(2) -0.1587(7) 0.6119(2) 0.0454(15) Uani 1 1 d . . . . .
H11 H 0.7630 -0.1074 0.6439 0.055 Uiso 1 1 calc R . . . .
C12 C 0.7884(2) -0.2435(7) 0.5949(2) 0.0501(16) Uani 1 1 d . . . . .
H12 H 0.8213 -0.2492 0.6147 0.060 Uiso 1 1 calc R . . . .
C13 C 0.7758(2) -0.3216(7) 0.5488(3) 0.0554(18) Uani 1 1 d . . . . .
H13 H 0.7999 -0.3811 0.5371 0.067 Uiso 1 1 calc R . . . .
C14 C 0.7282(2) -0.3128(7) 0.5202(3) 0.0532(18) Uani 1 1 d . . . . .
H14 H 0.7193 -0.3680 0.4889 0.064 Uiso 1 1 calc R . . . .
C15 C 0.6931(2) -0.2225(6) 0.5371(2) 0.0468(16) Uani 1 1 d . . . . .
H15 H 0.6606 -0.2139 0.5167 0.056 Uiso 1 1 calc R . . . .
C16 C 0.60305(18) 0.1019(5) 0.65060(18) 0.0260(12) Uani 1 1 d . . . . .
H16 H 0.6384 0.1226 0.6673 0.031 Uiso 1 1 calc R . . . .
C17 C 0.58527(17) -0.0534(6) 0.67281(18) 0.0271(12) Uani 1 1 d . . . . .
H17 H 0.5914 -0.1572 0.6564 0.033 Uiso 1 1 calc R . . . .
C18 C 0.53165(17) -0.0270(6) 0.67661(18) 0.0258(12) Uani 1 1 d . . . . .
H18 H 0.5159 -0.1322 0.6820 0.031 Uiso 1 1 calc R . . . .
C19 C 0.55524(17) 0.0566(5) 0.72777(18) 0.0242(12) Uani 1 1 d . . . . .
C20 C 0.59913(17) -0.0561(6) 0.73116(19) 0.0271(12) Uani 1 1 d . . . . .
H20 H 0.5914 -0.1652 0.7433 0.033 Uiso 1 1 calc R . . . .
C21 C 0.65093(19) 0.1621(6) 0.77298(19) 0.0314(13) Uani 1 1 d . . . . .
H21 H 0.6804 0.1962 0.7958 0.038 Uiso 1 1 calc R . . . .
C22 C 0.61701(19) 0.2746(6) 0.75501(19) 0.0319(13) Uani 1 1 d . . . . .
H22 H 0.6233 0.3844 0.7651 0.038 Uiso 1 1 calc R . . . .
C23 C 0.56902(19) 0.2313(5) 0.71911(18) 0.0284(12) Uani 1 1 d . . . . .
H23 H 0.5425 0.3057 0.7247 0.034 Uiso 1 1 calc R . . . .
C24 C 0.57121(18) 0.2386(5) 0.66330(18) 0.0257(12) Uani 1 1 d . . . . .
C25 C 0.51921(18) 0.2263(6) 0.62922(18) 0.0276(12) Uani 1 1 d . . . . .
H25 H 0.4978 0.3128 0.6384 0.033 Uiso 1 1 calc R . . . .
C26 C 0.68156(18) -0.1215(6) 0.7817(2) 0.0290(12) Uani 1 1 d . . . . .
C27 C 0.71437(19) -0.1007(6) 0.8280(2) 0.0371(14) Uani 1 1 d . . . . .
H27 H 0.7140 -0.0039 0.8467 0.044 Uiso 1 1 calc R . . . .
C28 C 0.7476(2) -0.2230(7) 0.8465(2) 0.0419(15) Uani 1 1 d . . . . .
H28 H 0.7708 -0.2080 0.8777 0.050 Uiso 1 1 calc R . . . .
C29 C 0.7480(2) -0.3660(7) 0.8206(2) 0.0435(15) Uani 1 1 d . . . . .
H29 H 0.7705 -0.4499 0.8344 0.052 Uiso 1 1 calc R . . . .
C30 C 0.71580(19) -0.3864(7) 0.7749(2) 0.0396(14) Uani 1 1 d . . . . .
H30 H 0.7161 -0.4846 0.7569 0.048 Uiso 1 1 calc R . . . .
C31 C 0.68254(19) -0.2646(6) 0.7547(2) 0.0374(14) Uani 1 1 d . . . . .
H31 H 0.6606 -0.2786 0.7227 0.045 Uiso 1 1 calc R . . . .
C32 C 0.44808(19) 0.0362(6) 0.62631(19) 0.0303(12) Uani 1 1 d . . . . .
C33 C 0.4129(2) 0.1553(7) 0.6223(2) 0.0433(15) Uani 1 1 d . . . . .
H33 H 0.4228 0.2656 0.6266 0.052 Uiso 1 1 calc R . . . .
C34 C 0.3636(2) 0.1174(8) 0.6120(2) 0.0571(18) Uani 1 1 d . . . . .
H34 H 0.3401 0.2023 0.6090 0.069 Uiso 1 1 calc R . . . .
C35 C 0.3477(2) -0.0403(8) 0.6061(2) 0.0523(17) Uani 1 1 d . . . . .
H35 H 0.3136 -0.0658 0.5997 0.063 Uiso 1 1 calc R . . . .
C36 C 0.3822(2) -0.1594(8) 0.6097(2) 0.0541(17) Uani 1 1 d . . . . .
H36 H 0.3720 -0.2695 0.6058 0.065 Uiso 1 1 calc R . . . .
C37 C 0.4319(2) -0.1234(7) 0.6189(2) 0.0426(15) Uani 1 1 d . . . . .
H37 H 0.4551 -0.2083 0.6201 0.051 Uiso 1 1 calc R . . . .
N1 N 0.52140(15) 0.2460(4) 0.57682(15) 0.0283(10) Uani 1 1 d . . . . .
N2 N 0.67125(16) -0.0582(5) 0.60395(17) 0.0343(11) Uani 1 1 d . . . . .
N3 N 0.59138(17) 0.4053(5) 0.65461(15) 0.0293(10) Uani 1 1 d . . . . .
N4 N 0.52789(16) 0.0514(5) 0.76811(17) 0.0325(11) Uani 1 1 d . . . . .
N5 N 0.64614(15) -0.0011(5) 0.76070(15) 0.0305(10) Uani 1 1 d . . . . .
N6 N 0.49988(14) 0.0663(4) 0.63787(16) 0.0287(10) Uani 1 1 d . . . . .
O1 O 0.63326(13) 0.4156(4) 0.64915(14) 0.0406(10) Uani 1 1 d . . . . .
O2 O 0.56446(14) 0.5223(4) 0.65629(14) 0.0399(10) Uani 1 1 d . . . . .
O3 O 0.54614(15) -0.0216(5) 0.80683(15) 0.0511(11) Uani 1 1 d . . . . .
O4 O 0.48827(15) 0.1211(5) 0.76031(15) 0.0516(11) Uani 1 1 d . . . . .
C1' C 0.98181(18) 1.0503(5) 0.92646(18) 0.0254(12) Uani 1 1 d . . . . .
C2' C 1.02318(19) 1.1203(5) 0.91497(19) 0.0298(12) Uani 1 1 d . . . . .
H2' H 1.0445 1.0566 0.9005 0.036 Uiso 1 1 calc R . . . .
C3' C 1.0330(2) 1.2835(6) 0.92484(19) 0.0372(14) Uani 1 1 d . . . . .
H3' H 1.0608 1.3320 0.9163 0.045 Uiso 1 1 calc R . . . .
C4' C 1.0028(2) 1.3760(6) 0.94684(19) 0.0359(14) Uani 1 1 d . . . . .
H4' H 1.0094 1.4883 0.9528 0.043 Uiso 1 1 calc R . . . .
C5' C 0.9633(2) 1.3056(6) 0.96018(19) 0.0341(14) Uani 1 1 d . . . . .
H5' H 0.9434 1.3689 0.9766 0.041 Uiso 1 1 calc R . . . .
C6' C 0.95193(18) 1.1432(6) 0.94999(18) 0.0295(12) Uani 1 1 d . . . . .
H6' H 0.9242 1.0957 0.9589 0.035 Uiso 1 1 calc R . . . .
C7' C 0.93700(17) 0.8000(5) 0.93383(19) 0.0248(12) Uani 1 1 d . . . . .
H7' H 0.9398 0.8133 0.9688 0.030 Uiso 1 1 calc R . . . .
C8' C 0.90257(18) 0.6970(6) 0.90810(18) 0.0260(12) Uani 1 1 d . . . . .
C9' C 0.87375(18) 0.6007(6) 0.9342(2) 0.0284(12) Uani 1 1 d . . . . .
H9' H 0.8781 0.6146 0.9694 0.034 Uiso 1 1 calc R . . . .
C10' C 0.81324(18) 0.4085(6) 0.9374(2) 0.0309(13) Uani 1 1 d . . . . .
C11' C 0.8029(2) 0.2453(6) 0.9250(2) 0.0380(14) Uani 1 1 d . . . . .
H11' H 0.8161 0.1951 0.8999 0.046 Uiso 1 1 calc R . . . .
C12' C 0.7738(2) 0.1584(6) 0.9492(2) 0.0464(16) Uani 1 1 d . . . . .
H12' H 0.7678 0.0469 0.9412 0.056 Uiso 1 1 calc R . . . .
C13' C 0.7529(2) 0.2288(7) 0.9849(2) 0.0412(15) Uani 1 1 d . . . . .
H13' H 0.7328 0.1667 1.0014 0.049 Uiso 1 1 calc R . . . .
C14' C 0.76170(19) 0.3898(7) 0.9962(2) 0.0405(14) Uani 1 1 d . . . . .
H14' H 0.7474 0.4396 1.0206 0.049 Uiso 1 1 calc R . . . .
C15' C 0.79107(19) 0.4802(6) 0.9726(2) 0.0364(14) Uani 1 1 d . . . . .
H15' H 0.7962 0.5921 0.9803 0.044 Uiso 1 1 calc R . . . .
C16' C 0.89147(17) 0.6830(5) 0.85185(17) 0.0225(11) Uani 1 1 d . . . . .
H16' H 0.8550 0.6865 0.8378 0.027 Uiso 1 1 calc R . . . .
C17' C 0.91265(17) 0.5259(5) 0.83457(18) 0.0240(12) Uani 1 1 d . . . . .
H17' H 0.9119 0.4288 0.8562 0.029 Uiso 1 1 calc R . . . .
C18' C 0.96383(17) 0.5655(5) 0.82444(18) 0.0256(12) Uani 1 1 d . . . . .
H18' H 0.9831 0.4644 0.8224 0.031 Uiso 1 1 calc R . . . .
C19' C 0.93367(18) 0.6189(6) 0.77156(18) 0.0272(12) Uani 1 1 d . . . . .
C20' C 0.89383(17) 0.4964(5) 0.77752(18) 0.0249(12) Uani 1 1 d . . . . .
H20' H 0.9036 0.3851 0.7690 0.030 Uiso 1 1 calc R . . . .
C21' C 0.8322(2) 0.6862(6) 0.73238(19) 0.0350(14) Uani 1 1 d . . . . .
H21' H 0.7997 0.7060 0.7129 0.042 Uiso 1 1 calc R . . . .
C22' C 0.8634(2) 0.8103(6) 0.7412(2) 0.0359(14) Uani 1 1 d . . . . .
H22' H 0.8530 0.9133 0.7271 0.043 Uiso 1 1 calc R . . . .
C23' C 0.91482(18) 0.7917(6) 0.77302(18) 0.0290(12) Uani 1 1 d . . . . .
H23' H 0.9375 0.8694 0.7617 0.035 Uiso 1 1 calc R . . . .
C24' C 0.91606(17) 0.8209(5) 0.82918(18) 0.0230(11) Uani 1 1 d . . . . .
C25' C 0.96921(17) 0.8390(5) 0.86019(18) 0.0239(11) Uani 1 1 d . . . . .
H25' H 0.9865 0.9242 0.8448 0.029 Uiso 1 1 calc R . . . .
C26' C 0.81059(17) 0.3990(6) 0.73532(19) 0.0257(12) Uani 1 1 d . . . . .
C27' C 0.77871(19) 0.3939(6) 0.6885(2) 0.0336(13) Uani 1 1 d . . . . .
H27' H 0.7790 0.4788 0.6650 0.040 Uiso 1 1 calc R . . . .
C28' C 0.74632(19) 0.2654(7) 0.6755(2) 0.0411(15) Uani 1 1 d . . . . .
H28' H 0.7244 0.2621 0.6431 0.049 Uiso 1 1 calc R . . . .
C29' C 0.74565(19) 0.1421(6) 0.7093(2) 0.0409(15) Uani 1 1 d . . . . .
H29' H 0.7233 0.0540 0.7003 0.049 Uiso 1 1 calc R . . . .
C30' C 0.77737(19) 0.1470(6) 0.7562(2) 0.0381(14) Uani 1 1 d . . . . .
H30' H 0.7773 0.0615 0.7794 0.046 Uiso 1 1 calc R . . . .
C31' C 0.80939(18) 0.2768(6) 0.7695(2) 0.0310(13) Uani 1 1 d . . . . .
H31' H 0.8306 0.2817 0.8022 0.037 Uiso 1 1 calc R . . . .
C32' C 1.04512(18) 0.6844(5) 0.86699(19) 0.0246(12) Uani 1 1 d . . . . .
C33' C 1.07002(19) 0.6434(6) 0.8310(2) 0.0399(15) Uani 1 1 d . . . . .
H33' H 1.0523 0.6073 0.7989 0.048 Uiso 1 1 calc R . . . .
C34' C 1.1208(2) 0.6550(7) 0.8419(2) 0.0513(17) Uani 1 1 d . . . . .
H34' H 1.1378 0.6302 0.8166 0.062 Uiso 1 1 calc R . . . .
C35' C 1.1473(2) 0.7021(7) 0.8890(2) 0.0492(16) Uani 1 1 d . . . . .
H35' H 1.1823 0.7085 0.8961 0.059 Uiso 1 1 calc R . . . .
C36' C 1.1230(2) 0.7394(6) 0.9253(2) 0.0373(14) Uani 1 1 d . . . . .
H36' H 1.1409 0.7703 0.9579 0.045 Uiso 1 1 calc R . . . .
C37' C 1.07218(19) 0.7319(6) 0.9143(2) 0.0326(13) Uani 1 1 d . . . . .
H37' H 1.0554 0.7598 0.9395 0.039 Uiso 1 1 calc R . . . .
N1' N 0.96833(14) 0.8869(4) 0.91172(15) 0.0244(10) Uani 1 1 d . . . . .
N2' N 0.84228(15) 0.4962(5) 0.91116(15) 0.0282(10) Uani 1 1 d . . . . .
N3' N 0.89194(16) 0.9850(5) 0.83294(16) 0.0288(10) Uani 1 1 d . . . . .
N4' N 0.95612(18) 0.5934(6) 0.72738(17) 0.0394(12) Uani 1 1 d . . . . .
N5' N 0.84394(14) 0.5296(4) 0.74982(15) 0.0276(10) Uani 1 1 d . . . . .
N6' N 0.99274(14) 0.6816(4) 0.85775(15) 0.0250(10) Uani 1 1 d . . . . .
O1' O 0.85628(13) 0.9917(4) 0.85137(13) 0.0367(9) Uani 1 1 d . . . . .
O2' O 0.91108(13) 1.1026(4) 0.81726(14) 0.0414(10) Uani 1 1 d . . . . .
O3' O 0.9557(2) 0.6980(6) 0.69750(19) 0.104(2) Uani 1 1 d . . . . .
O4' O 0.97517(16) 0.4632(6) 0.72511(16) 0.0612(12) Uani 1 1 d . . . . .


_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
C1 C2 1.392(7) . ?
C1 C6 1.389(7) . ?
C1 N1 1.418(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.347(7) . ?
C7 N1 1.384(6) . ?
C8 C9 1.428(7) . ?
C8 C16 1.511(7) . ?
C9 H9 0.9500 . ?
C9 N2 1.284(6) . ?
C10 C11 1.398(8) . ?
C10 C15 1.390(8) . ?
C10 N2 1.412(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(8) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.549(6) . ?
C16 C24 1.527(6) . ?
C17 H17 1.0000 . ?
C17 C18 1.542(6) . ?
C17 C20 1.553(7) . ?
C18 H18 1.0000 . ?
C18 C19 1.560(7) . ?
C18 N6 1.434(6) . ?
C19 C20 1.523(6) . ?
C19 C23 1.524(6) . ?
C19 N4 1.487(6) . ?
C20 H20 1.0000 . ?
C20 N5 1.442(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.333(7) . ?
C21 N5 1.385(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.505(7) . ?
C23 H23 1.0000 . ?
C23 C24 1.546(7) . ?
C24 C25 1.532(6) . ?
C24 N3 1.525(6) . ?
C25 H25 1.0000 . ?
C25 N1 1.461(6) . ?
C25 N6 1.466(6) . ?
C26 C27 1.387(7) . ?
C26 C31 1.396(7) . ?
C26 N5 1.423(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.367(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(7) . ?
C32 C37 1.390(7) . ?
C32 N6 1.427(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.363(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(7) . ?
C37 H37 0.9500 . ?
N3 O1 1.217(5) . ?
N3 O2 1.230(5) . ?
N4 O3 1.221(5) . ?
N4 O4 1.220(5) . ?
C1' C2' 1.393(7) . ?
C1' C6' 1.398(7) . ?
C1' N1' 1.431(6) . ?
C2' H2' 0.9500 . ?
C2' C3' 1.386(6) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.377(7) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.373(7) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.388(7) . ?
C6' H6' 0.9500 . ?
C7' H7' 0.9500 . ?
C7' C8' 1.349(6) . ?
C7' N1' 1.378(6) . ?
C8' C9' 1.438(7) . ?
C8' C16' 1.503(6) . ?
C9' H9' 0.9500 . ?
C9' N2' 1.284(6) . ?
C10' C11' 1.401(7) . ?
C10' C15' 1.395(7) . ?
C10' N2' 1.406(6) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.368(7) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.381(7) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.372(7) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.378(7) . ?
C15' H15' 0.9500 . ?
C16' H16' 1.0000 . ?
C16' C17' 1.544(6) . ?
C16' C24' 1.534(6) . ?
C17' H17' 1.0000 . ?
C17' C18' 1.555(6) . ?
C17' C20' 1.545(7) . ?
C18' H18' 1.0000 . ?
C18' C19' 1.556(7) . ?
C18' N6' 1.431(6) . ?
C19' C20' 1.540(6) . ?
C19' C23' 1.522(7) . ?
C19' N4' 1.505(6) . ?
C20' H20' 1.0000 . ?
C20' N5' 1.445(6) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.329(7) . ?
C21' N5' 1.389(6) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.499(7) . ?
C23' H23' 1.0000 . ?
C23' C24' 1.550(7) . ?
C24' C25' 1.532(6) . ?
C24' N3' 1.525(6) . ?
C25' H25' 1.0000 . ?
C25' N1' 1.472(6) . ?
C25' N6' 1.463(6) . ?
C26' C27' 1.378(7) . ?
C26' C31' 1.381(7) . ?
C26' N5' 1.417(6) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.383(7) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.379(7) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.376(7) . ?
C30' H30' 0.9500 . ?
C30' C31' 1.386(7) . ?
C31' H31' 0.9500 . ?
C32' C33' 1.377(7) . ?
C32' C37' 1.392(7) . ?
C32' N6' 1.425(6) . ?
C33' H33' 0.9500 . ?
C33' C34' 1.382(7) . ?
C34' H34' 0.9500 . ?
C34' C35' 1.383(8) . ?
C35' H35' 0.9500 . ?
C35' C36' 1.367(8) . ?
C36' H36' 0.9500 . ?
C36' C37' 1.380(7) . ?
C37' H37' 0.9500 . ?
N3' O1' 1.221(5) . ?
N3' O2' 1.232(5) . ?
N4' O3' 1.187(6) . ?
N4' O4' 1.206(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 121.6(5) . . ?
C6 C1 C2 118.9(5) . . ?
C6 C1 N1 119.5(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(5) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 H7 117.9 . . ?
C8 C7 N1 124.1(5) . . ?
N1 C7 H7 117.9 . . ?
C7 C8 C9 119.3(5) . . ?
C7 C8 C16 121.4(4) . . ?
C9 C8 C16 119.1(4) . . ?
C8 C9 H9 118.9 . . ?
N2 C9 C8 122.1(5) . . ?
N2 C9 H9 118.9 . . ?
C11 C10 N2 118.3(5) . . ?
C15 C10 C11 117.9(5) . . ?
C15 C10 N2 123.7(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(6) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(6) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.6(6) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C8 C16 H16 109.6 . . ?
C8 C16 C17 112.8(4) . . ?
C8 C16 C24 110.1(4) . . ?
C17 C16 H16 109.6 . . ?
C24 C16 H16 109.6 . . ?
C24 C16 C17 105.2(4) . . ?
C16 C17 H17 115.1 . . ?
C16 C17 C20 113.1(4) . . ?
C18 C17 C16 108.5(4) . . ?
C18 C17 H17 115.1 . . ?
C18 C17 C20 86.6(4) . . ?
C20 C17 H17 115.1 . . ?
C17 C18 H18 110.9 . . ?
C17 C18 C19 85.1(3) . . ?
C19 C18 H18 110.9 . . ?
N6 C18 C17 117.8(4) . . ?
N6 C18 H18 110.9 . . ?
N6 C18 C19 118.9(4) . . ?
C20 C19 C18 87.0(4) . . ?
C20 C19 C23 110.9(4) . . ?
C23 C19 C18 110.2(4) . . ?
N4 C19 C18 118.3(4) . . ?
N4 C19 C20 119.1(4) . . ?
N4 C19 C23 109.7(4) . . ?
C17 C20 H20 109.6 . . ?
C19 C20 C17 85.9(4) . . ?
C19 C20 H20 109.6 . . ?
N5 C20 C17 122.9(4) . . ?
N5 C20 C19 117.1(4) . . ?
N5 C20 H20 109.6 . . ?
C22 C21 H21 117.7 . . ?
C22 C21 N5 124.5(5) . . ?
N5 C21 H21 117.7 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(5) . . ?
C23 C22 H22 119.3 . . ?
C19 C23 H23 109.4 . . ?
C19 C23 C24 105.2(4) . . ?
C22 C23 C19 109.9(4) . . ?
C22 C23 H23 109.4 . . ?
C22 C23 C24 113.5(4) . . ?
C24 C23 H23 109.4 . . ?
C16 C24 C23 111.1(4) . . ?
C16 C24 C25 109.4(4) . . ?
C25 C24 C23 110.2(4) . . ?
N3 C24 C16 111.9(4) . . ?
N3 C24 C23 107.0(4) . . ?
N3 C24 C25 107.2(4) . . ?
C24 C25 H25 109.6 . . ?
N1 C25 C24 109.6(4) . . ?
N1 C25 H25 109.6 . . ?
N1 C25 N6 111.2(4) . . ?
N6 C25 C24 107.1(4) . . ?
N6 C25 H25 109.6 . . ?
C27 C26 C31 119.8(5) . . ?
C27 C26 N5 121.9(5) . . ?
C31 C26 N5 118.3(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(5) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(5) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.7(5) . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C37 117.6(5) . . ?
C33 C32 N6 124.1(5) . . ?
C37 C32 N6 118.3(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(5) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(6) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 121.0 . . ?
C36 C35 C34 118.0(6) . . ?
C36 C35 H35 121.0 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(6) . . ?
C37 C36 H36 119.3 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.5(5) . . ?
C36 C37 H37 119.8 . . ?
C1 N1 C25 121.0(4) . . ?
C7 N1 C1 121.9(4) . . ?
C7 N1 C25 116.2(4) . . ?
C9 N2 C10 120.6(5) . . ?
O1 N3 C24 118.9(4) . . ?
O1 N3 O2 124.4(4) . . ?
O2 N3 C24 116.6(4) . . ?
O3 N4 C19 118.6(4) . . ?
O4 N4 C19 117.5(4) . . ?
O4 N4 O3 123.9(4) . . ?
C21 N5 C20 117.6(4) . . ?
C21 N5 C26 124.1(4) . . ?
C26 N5 C20 117.4(4) . . ?
C18 N6 C25 114.5(4) . . ?
C32 N6 C18 119.1(4) . . ?
C32 N6 C25 120.9(4) . . ?
C2' C1' C6' 119.7(4) . . ?
C2' C1' N1' 120.2(4) . . ?
C6' C1' N1' 120.0(4) . . ?
C1' C2' H2' 120.2 . . ?
C3' C2' C1' 119.6(5) . . ?
C3' C2' H2' 120.2 . . ?
C2' C3' H3' 119.7 . . ?
C4' C3' C2' 120.6(5) . . ?
C4' C3' H3' 119.7 . . ?
C3' C4' H4' 120.1 . . ?
C5' C4' C3' 119.9(5) . . ?
C5' C4' H4' 120.1 . . ?
C4' C5' H5' 119.6 . . ?
C4' C5' C6' 120.9(5) . . ?
C6' C5' H5' 119.6 . . ?
C1' C6' H6' 120.4 . . ?
C5' C6' C1' 119.2(5) . . ?
C5' C6' H6' 120.4 . . ?
C8' C7' H7' 118.5 . . ?
C8' C7' N1' 123.1(5) . . ?
N1' C7' H7' 118.5 . . ?
C7' C8' C9' 120.1(5) . . ?
C7' C8' C16' 122.1(4) . . ?
C9' C8' C16' 117.8(4) . . ?
C8' C9' H9' 119.2 . . ?
N2' C9' C8' 121.6(5) . . ?
N2' C9' H9' 119.2 . . ?
C11' C10' N2' 118.6(5) . . ?
C15' C10' C11' 118.4(5) . . ?
C15' C10' N2' 122.8(5) . . ?
C10' C11' H11' 120.1 . . ?
C12' C11' C10' 119.8(5) . . ?
C12' C11' H11' 120.1 . . ?
C11' C12' H12' 119.2 . . ?
C11' C12' C13' 121.6(5) . . ?
C13' C12' H12' 119.2 . . ?
C12' C13' H13' 120.6 . . ?
C14' C13' C12' 118.9(5) . . ?
C14' C13' H13' 120.6 . . ?
C13' C14' H14' 119.6 . . ?
C13' C14' C15' 120.8(5) . . ?
C15' C14' H14' 119.6 . . ?
C10' C15' H15' 119.8 . . ?
C14' C15' C10' 120.5(5) . . ?
C14' C15' H15' 119.8 . . ?
C8' C16' H16' 109.6 . . ?
C8' C16' C17' 112.3(4) . . ?
C8' C16' C24' 110.8(4) . . ?
C17' C16' H16' 109.6 . . ?
C24' C16' H16' 109.6 . . ?
C24' C16' C17' 104.8(4) . . ?
C16' C17' H17' 115.1 . . ?
C16' C17' C18' 108.3(4) . . ?
C16' C17' C20' 112.3(4) . . ?
C18' C17' H17' 115.1 . . ?
C20' C17' H17' 115.1 . . ?
C20' C17' C18' 87.6(4) . . ?
C17' C18' H18' 111.3 . . ?
C17' C18' C19' 84.8(3) . . ?
C19' C18' H18' 111.3 . . ?
N6' C18' C17' 115.5(4) . . ?
N6' C18' H18' 111.3 . . ?
N6' C18' C19' 120.2(4) . . ?
C20' C19' C18' 87.7(3) . . ?
C23' C19' C18' 110.7(4) . . ?
C23' C19' C20' 110.3(4) . . ?
N4' C19' C18' 118.2(4) . . ?
N4' C19' C20' 116.4(4) . . ?
N4' C19' C23' 111.4(4) . . ?
C17' C20' H20' 109.5 . . ?
C19' C20' C17' 85.6(3) . . ?
C19' C20' H20' 109.5 . . ?
N5' C20' C17' 123.7(4) . . ?
N5' C20' C19' 116.8(4) . . ?
N5' C20' H20' 109.5 . . ?
C22' C21' H21' 117.9 . . ?
C22' C21' N5' 124.2(5) . . ?
N5' C21' H21' 117.9 . . ?
C21' C22' H22' 119.2 . . ?
C21' C22' C23' 121.6(5) . . ?
C23' C22' H22' 119.2 . . ?
C19' C23' H23' 110.1 . . ?
C19' C23' C24' 104.2(4) . . ?
C22' C23' C19' 111.7(4) . . ?
C22' C23' H23' 110.1 . . ?
C22' C23' C24' 110.6(4) . . ?
C24' C23' H23' 110.1 . . ?
C16' C24' C23' 112.4(4) . . ?
C25' C24' C16' 108.4(4) . . ?
C25' C24' C23' 110.8(4) . . ?
N3' C24' C16' 112.5(4) . . ?
N3' C24' C23' 107.4(4) . . ?
N3' C24' C25' 105.2(3) . . ?
C24' C25' H25' 109.6 . . ?
N1' C25' C24' 108.8(4) . . ?
N1' C25' H25' 109.6 . . ?
N6' C25' C24' 106.0(3) . . ?
N6' C25' H25' 109.6 . . ?
N6' C25' N1' 113.1(4) . . ?
C27' C26' C31' 119.7(5) . . ?
C27' C26' N5' 121.3(4) . . ?
C31' C26' N5' 118.9(4) . . ?
C26' C27' H27' 120.0 . . ?
C26' C27' C28' 120.0(5) . . ?
C28' C27' H27' 120.0 . . ?
C27' C28' H28' 119.9 . . ?
C29' C28' C27' 120.3(5) . . ?
C29' C28' H28' 119.9 . . ?
C28' C29' H29' 120.1 . . ?
C30' C29' C28' 119.8(5) . . ?
C30' C29' H29' 120.1 . . ?
C29' C30' H30' 120.0 . . ?
C29' C30' C31' 120.0(5) . . ?
C31' C30' H30' 120.0 . . ?
C26' C31' C30' 120.1(5) . . ?
C26' C31' H31' 119.9 . . ?
C30' C31' H31' 119.9 . . ?
C33' C32' C37' 118.7(5) . . ?
C33' C32' N6' 122.8(5) . . ?
C37' C32' N6' 118.5(4) . . ?
C32' C33' H33' 120.1 . . ?
C32' C33' C34' 119.8(5) . . ?
C34' C33' H33' 120.1 . . ?
C33' C34' H34' 119.5 . . ?
C33' C34' C35' 120.9(6) . . ?
C35' C34' H34' 119.5 . . ?
C34' C35' H35' 120.2 . . ?
C36' C35' C34' 119.6(5) . . ?
C36' C35' H35' 120.2 . . ?
C35' C36' H36' 120.1 . . ?
C35' C36' C37' 119.7(5) . . ?
C37' C36' H36' 120.1 . . ?
C32' C37' H37' 119.4 . . ?
C36' C37' C32' 121.2(5) . . ?
C36' C37' H37' 119.4 . . ?
C1' N1' C25' 117.4(4) . . ?
C7' N1' C1' 121.1(4) . . ?
C7' N1' C25' 116.1(4) . . ?
C9' N2' C10' 120.2(4) . . ?
O1' N3' C24' 119.0(4) . . ?
O1' N3' O2' 125.0(4) . . ?
O2' N3' C24' 116.0(4) . . ?
O3' N4' C19' 121.0(5) . . ?
O3' N4' O4' 122.9(5) . . ?
O4' N4' C19' 116.1(5) . . ?
C21' N5' C20' 118.4(4) . . ?
C21' N5' C26' 121.6(4) . . ?
C26' N5' C20' 119.4(4) . . ?
C18' N6' C25' 115.5(4) . . ?
C32' N6' C18' 121.6(4) . . ?
C32' N6' C25' 115.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -2.0(8) . . . . ?
C2 C1 C6 C5 1.4(8) . . . . ?
C2 C1 N1 C7 30.4(7) . . . . ?
C2 C1 N1 C25 -138.5(5) . . . . ?
C2 C3 C4 C5 1.4(8) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C4 C5 C6 C1 -1.9(8) . . . . ?
C6 C1 C2 C3 0.6(8) . . . . ?
C6 C1 N1 C7 -149.0(5) . . . . ?
C6 C1 N1 C25 42.1(6) . . . . ?
C7 C8 C9 N2 179.8(5) . . . . ?
C7 C8 C16 C17 100.4(5) . . . . ?
C7 C8 C16 C24 -16.7(6) . . . . ?
C8 C7 N1 C1 179.2(4) . . . . ?
C8 C7 N1 C25 -11.4(7) . . . . ?
C8 C9 N2 C10 175.7(4) . . . . ?
C8 C16 C17 C18 -95.2(5) . . . . ?
C8 C16 C17 C20 170.5(4) . . . . ?
C8 C16 C24 C23 169.4(4) . . . . ?
C8 C16 C24 C25 47.6(5) . . . . ?
C8 C16 C24 N3 -71.1(5) . . . . ?
C9 C8 C16 C17 -83.2(5) . . . . ?
C9 C8 C16 C24 159.7(4) . . . . ?
C10 C11 C12 C13 -1.2(9) . . . . ?
C11 C10 C15 C14 1.0(8) . . . . ?
C11 C10 N2 C9 152.6(5) . . . . ?
C11 C12 C13 C14 0.2(9) . . . . ?
C12 C13 C14 C15 1.3(9) . . . . ?
C13 C14 C15 C10 -2.0(9) . . . . ?
C15 C10 C11 C12 0.5(8) . . . . ?
C15 C10 N2 C9 -29.5(8) . . . . ?
C16 C8 C9 N2 3.3(7) . . . . ?
C16 C17 C18 C19 -84.5(4) . . . . ?
C16 C17 C18 N6 35.7(6) . . . . ?
C16 C17 C20 C19 79.2(4) . . . . ?
C16 C17 C20 N5 -40.6(6) . . . . ?
C16 C24 C25 N1 -62.0(5) . . . . ?
C16 C24 C25 N6 58.8(5) . . . . ?
C16 C24 N3 O1 -14.6(6) . . . . ?
C16 C24 N3 O2 169.1(4) . . . . ?
C17 C16 C24 C23 47.6(5) . . . . ?
C17 C16 C24 C25 -74.2(5) . . . . ?
C17 C16 C24 N3 167.2(4) . . . . ?
C17 C18 C19 C20 -29.3(3) . . . . ?
C17 C18 C19 C23 81.8(4) . . . . ?
C17 C18 C19 N4 -150.9(4) . . . . ?
C17 C18 N6 C25 -53.5(6) . . . . ?
C17 C18 N6 C32 152.2(4) . . . . ?
C17 C20 N5 C21 87.7(5) . . . . ?
C17 C20 N5 C26 -102.0(5) . . . . ?
C18 C17 C20 C19 -29.4(3) . . . . ?
C18 C17 C20 N5 -149.2(4) . . . . ?
C18 C19 C20 C17 29.0(3) . . . . ?
C18 C19 C20 N5 154.2(4) . . . . ?
C18 C19 C23 C22 -141.9(4) . . . . ?
C18 C19 C23 C24 -19.4(5) . . . . ?
C18 C19 N4 O3 115.8(5) . . . . ?
C18 C19 N4 O4 -64.3(6) . . . . ?
C19 C18 N6 C25 46.8(6) . . . . ?
C19 C18 N6 C32 -107.5(5) . . . . ?
C19 C20 N5 C21 -16.0(6) . . . . ?
C19 C20 N5 C26 154.3(4) . . . . ?
C19 C23 C24 C16 -50.4(5) . . . . ?
C19 C23 C24 C25 70.9(5) . . . . ?
C19 C23 C24 N3 -172.8(4) . . . . ?
C20 C17 C18 C19 28.7(3) . . . . ?
C20 C17 C18 N6 148.8(4) . . . . ?
C20 C19 C23 C22 -47.3(5) . . . . ?
C20 C19 C23 C24 75.2(5) . . . . ?
C20 C19 N4 O3 12.5(6) . . . . ?
C20 C19 N4 O4 -167.6(4) . . . . ?
C21 C22 C23 C19 28.0(7) . . . . ?
C21 C22 C23 C24 -89.5(6) . . . . ?
C22 C21 N5 C20 -7.5(7) . . . . ?
C22 C21 N5 C26 -177.1(5) . . . . ?
C22 C23 C24 C16 69.8(5) . . . . ?
C22 C23 C24 C25 -168.9(4) . . . . ?
C22 C23 C24 N3 -52.6(5) . . . . ?
C23 C19 C20 C17 -81.5(4) . . . . ?
C23 C19 C20 N5 43.7(6) . . . . ?
C23 C19 N4 O3 -116.7(5) . . . . ?
C23 C19 N4 O4 63.2(6) . . . . ?
C23 C24 C25 N1 175.6(4) . . . . ?
C23 C24 C25 N6 -63.6(5) . . . . ?
C23 C24 N3 O1 107.3(5) . . . . ?
C23 C24 N3 O2 -69.0(5) . . . . ?
C24 C16 C17 C18 24.8(5) . . . . ?
C24 C16 C17 C20 -69.5(5) . . . . ?
C24 C25 N1 C1 -147.0(4) . . . . ?
C24 C25 N1 C7 43.5(5) . . . . ?
C24 C25 N6 C18 4.1(5) . . . . ?
C24 C25 N6 C32 157.9(4) . . . . ?
C25 C24 N3 O1 -134.5(4) . . . . ?
C25 C24 N3 O2 49.2(5) . . . . ?
C26 C27 C28 C29 -1.7(8) . . . . ?
C27 C26 C31 C30 1.2(8) . . . . ?
C27 C26 N5 C20 -145.9(5) . . . . ?
C27 C26 N5 C21 23.7(7) . . . . ?
C27 C28 C29 C30 1.9(9) . . . . ?
C28 C29 C30 C31 -0.5(8) . . . . ?
C29 C30 C31 C26 -1.1(8) . . . . ?
C31 C26 C27 C28 0.1(8) . . . . ?
C31 C26 N5 C20 33.6(6) . . . . ?
C31 C26 N5 C21 -156.9(5) . . . . ?
C32 C33 C34 C35 0.8(10) . . . . ?
C33 C32 C37 C36 -2.4(8) . . . . ?
C33 C32 N6 C18 131.0(5) . . . . ?
C33 C32 N6 C25 -21.6(8) . . . . ?
C33 C34 C35 C36 -1.3(10) . . . . ?
C34 C35 C36 C37 -0.2(10) . . . . ?
C35 C36 C37 C32 2.1(10) . . . . ?
C37 C32 C33 C34 1.0(9) . . . . ?
C37 C32 N6 C18 -48.7(7) . . . . ?
C37 C32 N6 C25 158.7(5) . . . . ?
N1 C1 C2 C3 -178.8(5) . . . . ?
N1 C1 C6 C5 -179.2(5) . . . . ?
N1 C7 C8 C9 -179.2(4) . . . . ?
N1 C7 C8 C16 -2.8(7) . . . . ?
N1 C25 N6 C18 123.9(4) . . . . ?
N1 C25 N6 C32 -82.3(5) . . . . ?
N2 C10 C11 C12 178.6(5) . . . . ?
N2 C10 C15 C14 -176.9(5) . . . . ?
N3 C24 C25 N1 59.5(5) . . . . ?
N3 C24 C25 N6 -179.7(4) . . . . ?
N4 C19 C20 C17 149.9(4) . . . . ?
N4 C19 C20 N5 -85.0(5) . . . . ?
N4 C19 C23 C22 86.2(5) . . . . ?
N4 C19 C23 C24 -151.3(4) . . . . ?
N5 C21 C22 C23 0.6(8) . . . . ?
N5 C26 C27 C28 179.5(5) . . . . ?
N5 C26 C31 C30 -178.2(5) . . . . ?
N6 C18 C19 C20 -148.4(4) . . . . ?
N6 C18 C19 C23 -37.3(6) . . . . ?
N6 C18 C19 N4 90.0(5) . . . . ?
N6 C25 N1 C1 94.7(5) . . . . ?
N6 C25 N1 C7 -74.8(5) . . . . ?
N6 C32 C33 C34 -178.7(5) . . . . ?
N6 C32 C37 C36 177.3(5) . . . . ?
C1' C2' C3' C4' 1.4(8) . . . . ?
C2' C1' C6' C5' 1.9(7) . . . . ?
C2' C1' N1' C7' 161.7(4) . . . . ?
C2' C1' N1' C25' -45.2(6) . . . . ?
C2' C3' C4' C5' 1.4(8) . . . . ?
C3' C4' C5' C6' -2.6(8) . . . . ?
C4' C5' C6' C1' 0.9(7) . . . . ?
C6' C1' C2' C3' -3.0(7) . . . . ?
C6' C1' N1' C7' -21.8(7) . . . . ?
C6' C1' N1' C25' 131.3(5) . . . . ?
C7' C8' C9' N2' -176.8(5) . . . . ?
C7' C8' C16' C17' 105.5(5) . . . . ?
C7' C8' C16' C24' -11.4(6) . . . . ?
C8' C7' N1' C1' 142.0(5) . . . . ?
C8' C7' N1' C25' -11.5(6) . . . . ?
C8' C9' N2' C10' -177.4(4) . . . . ?
C8' C16' C17' C18' -94.8(5) . . . . ?
C8' C16' C17' C20' 170.1(4) . . . . ?
C8' C16' C24' C23' 168.1(4) . . . . ?
C8' C16' C24' C25' 45.2(5) . . . . ?
C8' C16' C24' N3' -70.6(5) . . . . ?
C9' C8' C16' C17' -76.9(5) . . . . ?
C9' C8' C16' C24' 166.3(4) . . . . ?
C10' C11' C12' C13' 1.8(9) . . . . ?
C11' C10' C15' C14' 3.1(8) . . . . ?
C11' C10' N2' C9' -142.2(5) . . . . ?
C11' C12' C13' C14' 0.1(9) . . . . ?
C12' C13' C14' C15' -0.3(8) . . . . ?
C13' C14' C15' C10' -1.3(8) . . . . ?
C15' C10' C11' C12' -3.4(8) . . . . ?
C15' C10' N2' C9' 42.9(7) . . . . ?
C16' C8' C9' N2' 5.5(7) . . . . ?
C16' C17' C18' C19' -84.8(4) . . . . ?
C16' C17' C18' N6' 36.2(5) . . . . ?
C16' C17' C20' C19' 80.7(4) . . . . ?
C16' C17' C20' N5' -38.8(6) . . . . ?
C16' C24' C25' N1' -63.3(4) . . . . ?
C16' C24' C25' N6' 58.6(5) . . . . ?
C16' C24' N3' O1' -1.9(6) . . . . ?
C16' C24' N3' O2' 177.2(4) . . . . ?
C17' C16' C24' C23' 46.7(5) . . . . ?
C17' C16' C24' C25' -76.1(4) . . . . ?
C17' C16' C24' N3' 168.1(4) . . . . ?
C17' C18' C19' C20' -28.0(3) . . . . ?
C17' C18' C19' C23' 83.0(4) . . . . ?
C17' C18' C19' N4' -146.8(4) . . . . ?
C17' C18' N6' C25' -56.6(5) . . . . ?
C17' C18' N6' C32' 154.8(4) . . . . ?
C17' C20' N5' C21' 84.8(5) . . . . ?
C17' C20' N5' C26' -103.8(5) . . . . ?
C18' C17' C20' C19' -28.1(3) . . . . ?
C18' C17' C20' N5' -147.7(4) . . . . ?
C18' C19' C20' C17' 28.1(3) . . . . ?
C18' C19' C20' N5' 153.9(4) . . . . ?
C18' C19' C23' C22' -140.5(4) . . . . ?
C18' C19' C23' C24' -21.0(5) . . . . ?
C18' C19' N4' O3' -133.4(6) . . . . ?
C18' C19' N4' O4' 45.1(6) . . . . ?
C19' C18' N6' C25' 42.6(6) . . . . ?
C19' C18' N6' C32' -106.0(5) . . . . ?
C19' C20' N5' C21' -18.8(6) . . . . ?
C19' C20' N5' C26' 152.6(4) . . . . ?
C19' C23' C24' C16' -49.3(5) . . . . ?
C19' C23' C24' C25' 72.2(4) . . . . ?
C19' C23' C24' N3' -173.5(4) . . . . ?
C20' C17' C18' C19' 27.9(3) . . . . ?
C20' C17' C18' N6' 148.9(4) . . . . ?
C20' C19' C23' C22' -45.0(5) . . . . ?
C20' C19' C23' C24' 74.5(5) . . . . ?
C20' C19' N4' O3' 124.2(6) . . . . ?
C20' C19' N4' O4' -57.4(6) . . . . ?
C21' C22' C23' C19' 27.5(7) . . . . ?
C21' C22' C23' C24' -88.2(6) . . . . ?
C22' C21' N5' C20' -2.8(8) . . . . ?
C22' C21' N5' C26' -174.0(5) . . . . ?
C22' C23' C24' C16' 70.9(5) . . . . ?
C22' C23' C24' C25' -167.6(4) . . . . ?
C22' C23' C24' N3' -53.2(5) . . . . ?
C23' C19' C20' C17' -83.2(4) . . . . ?
C23' C19' C20' N5' 42.6(6) . . . . ?
C23' C19' N4' O3' -3.4(7) . . . . ?
C23' C19' N4' O4' 175.0(4) . . . . ?
C23' C24' C25' N1' 172.9(3) . . . . ?
C23' C24' C25' N6' -65.2(5) . . . . ?
C23' C24' N3' O1' 122.3(4) . . . . ?
C23' C24' N3' O2' -58.7(5) . . . . ?
C24' C16' C17' C18' 25.5(5) . . . . ?
C24' C16' C17' C20' -69.5(5) . . . . ?
C24' C25' N1' C1' -107.7(4) . . . . ?
C24' C25' N1' C7' 46.8(5) . . . . ?
C24' C25' N6' C18' 6.7(5) . . . . ?
C24' C25' N6' C32' 157.3(4) . . . . ?
C25' C24' N3' O1' -119.7(4) . . . . ?
C25' C24' N3' O2' 59.4(5) . . . . ?
C26' C27' C28' C29' 0.2(8) . . . . ?
C27' C26' C31' C30' 2.1(7) . . . . ?
C27' C26' N5' C20' -138.4(5) . . . . ?
C27' C26' N5' C21' 32.7(7) . . . . ?
C27' C28' C29' C30' 0.0(8) . . . . ?
C28' C29' C30' C31' 0.9(8) . . . . ?
C29' C30' C31' C26' -2.0(8) . . . . ?
C31' C26' C27' C28' -1.2(8) . . . . ?
C31' C26' N5' C20' 43.2(6) . . . . ?
C31' C26' N5' C21' -145.7(5) . . . . ?
C32' C33' C34' C35' 2.2(9) . . . . ?
C33' C32' C37' C36' 0.4(7) . . . . ?
C33' C32' N6' C18' 33.2(7) . . . . ?
C33' C32' N6' C25' -115.4(5) . . . . ?
C33' C34' C35' C36' -0.7(9) . . . . ?
C34' C35' C36' C37' -0.9(9) . . . . ?
C35' C36' C37' C32' 1.1(8) . . . . ?
C37' C32' C33' C34' -2.0(8) . . . . ?
C37' C32' N6' C18' -147.4(4) . . . . ?
C37' C32' N6' C25' 64.0(6) . . . . ?
N1' C1' C2' C3' 173.4(4) . . . . ?
N1' C1' C6' C5' -174.6(4) . . . . ?
N1' C7' C8' C9' 175.1(4) . . . . ?
N1' C7' C8' C16' -7.3(7) . . . . ?
N1' C25' N6' C18' 125.8(4) . . . . ?
N1' C25' N6' C32' -83.6(5) . . . . ?
N2' C10' C11' C12' -178.4(5) . . . . ?
N2' C10' C15' C14' 178.0(5) . . . . ?
N3' C24' C25' N1' 57.2(4) . . . . ?
N3' C24' C25' N6' 179.0(4) . . . . ?
N4' C19' C20' C17' 148.6(4) . . . . ?
N4' C19' C20' N5' -85.6(5) . . . . ?
N4' C19' C23' C22' 85.8(5) . . . . ?
N4' C19' C23' C24' -154.7(4) . . . . ?
N5' C21' C22' C23' -2.0(8) . . . . ?
N5' C26' C27' C28' -179.6(5) . . . . ?
N5' C26' C31' C30' -179.5(4) . . . . ?
N6' C18' C19' C20' -144.4(4) . . . . ?
N6' C18' C19' C23' -33.5(6) . . . . ?
N6' C18' C19' N4' 96.7(5) . . . . ?
N6' C25' N1' C1' 134.9(4) . . . . ?
N6' C25' N1' C7' -70.7(5) . . . . ?
N6' C32' C33' C34' 177.4(5) . . . . ?
N6' C32' C37' C36' -179.0(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mhj20052001
_database_code_depnum_ccdc_archive 'CCDC 2018542'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 Br N3 O'
_chemical_formula_sum            'C25 H22 Br N3 O'
_chemical_formula_weight         460.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H15N2O4Br1
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'
Br Br -0.6763 1.2805 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.1382(4)
_cell_length_b                   8.5927(3)
_cell_length_c                   22.4191(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.700(3)
_cell_angle_gamma                90
_cell_volume                     2131.01(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1650
_cell_measurement_theta_min      3.9660
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.971
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -23.00   1.00    1.00    --  -33.50 -57.00  90.00   79
  2  ω    -97.00 -15.00   1.00    1.00    --  -33.50 -57.00   0.00   82
  3  ω     22.00  82.00   1.00    1.00    --   36.47  37.00-180.00   60
  4  ω     41.00  87.00   1.00    1.00    --   36.47-134.00  11.00   46
  5  ω     18.00  46.00   1.00    1.00    --   36.47  57.00   0.00   28
  6  ω     82.00 107.00   1.00    1.00    --   36.47  37.00  90.00   25
  7  ω     79.00 105.00   1.00    1.00    --   36.47  57.00   0.00   26
  8  ω    -14.00  56.00   1.00    1.00    --   36.47 -37.00   0.00   70
  9  ω     57.00  82.00   1.00    1.00    --   36.47 178.00-150.00   25
 10  ω     25.00  51.00   1.00    1.00    --   36.47  37.00  90.00   26
 11  ω     57.00  82.00   1.00    1.00    --   36.47 178.00 120.00   25
 12  ω     72.00 111.00   1.00    2.00    --  108.00-111.00   0.00   39
 13  ω    109.00 175.00   1.00    2.00    --  108.00  45.00-150.00   66
 14  ω     48.00  82.00   1.00    2.00    --  108.00 -94.00   0.00   34
 15  ω     82.00 113.00   1.00    2.00    --  108.00 178.00 120.00   31
 16  ω     37.00 133.00   1.00    2.00    --  108.00 -30.00  30.00   96
 17  ω     95.00 121.00   1.00    2.00    --  108.00 -61.00  60.00   26
 18  ω     63.00  89.00   1.00    2.00    --  108.00 -61.00  60.00   26
 19  ω     43.00 127.00   1.00    2.00    --  108.00 -61.00-150.00   84
 20  ω     44.00 102.00   1.00    2.00    --  108.00 -30.00 120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1087995000
_diffrn_orient_matrix_UB_12      -0.0201604000
_diffrn_orient_matrix_UB_13      -0.0484482000
_diffrn_orient_matrix_UB_21      0.0841703000
_diffrn_orient_matrix_UB_22      0.0195916000
_diffrn_orient_matrix_UB_23      -0.0494278000
_diffrn_orient_matrix_UB_31      0.0215429000
_diffrn_orient_matrix_UB_32      -0.1770224000
_diffrn_orient_matrix_UB_33      0.0000604000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3089
_reflns_number_total             3807
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+0.8873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Br1 Br 0.05688(4) 0.68134(5) 0.51642(2) 0.07475(19) Uani 1 1 d . . . . .
O1 O 0.6210(2) 1.4004(3) 0.49436(13) 0.0672(7) Uani 1 1 d . . . . .
H1 H 0.605(4) 1.493(5) 0.504(2) 0.089(15) Uiso 1 1 d . . . . .
N1 N 0.2119(2) 1.1072(3) 0.37138(10) 0.0392(5) Uani 1 1 d . . . . .
N2 N 0.3518(2) 0.8959(3) 0.36101(11) 0.0436(6) Uani 1 1 d . . . . .
N3 N 0.5060(2) 1.3337(3) 0.47532(12) 0.0484(6) Uani 1 1 d . . . . .
C1 C 0.1375(3) 0.8758(4) 0.52330(14) 0.0535(8) Uani 1 1 d . . . . .
C2 C 0.1481(3) 0.9492(5) 0.57849(15) 0.0648(10) Uani 1 1 d . . . . .
H2 H 0.1174 0.9032 0.6111 0.078 Uiso 1 1 calc R . . . .
C3 C 0.2049(4) 1.0916(5) 0.58444(15) 0.0674(10) Uani 1 1 d . . . . .
H3 H 0.2137 1.1419 0.6214 0.081 Uiso 1 1 calc R . . . .
C4 C 0.2489(3) 1.1600(4) 0.53549(14) 0.0545(8) Uani 1 1 d . . . . .
H4 H 0.2860 1.2570 0.5396 0.065 Uiso 1 1 calc R . . . .
C5 C 0.2379(3) 1.0842(4) 0.48011(12) 0.0426(7) Uani 1 1 d . . . . .
C6 C 0.1829(2) 0.9392(4) 0.47352(12) 0.0424(6) Uani 1 1 d . . . . .
C7 C 0.1684(3) 0.8566(3) 0.41395(13) 0.0443(7) Uani 1 1 d . . . . .
H7A H 0.0828 0.8414 0.4015 0.053 Uiso 1 1 calc R . . . .
H7B H 0.2053 0.7545 0.4192 0.053 Uiso 1 1 calc R . . . .
C8 C 0.2235(2) 0.9413(3) 0.36392(12) 0.0389(6) Uani 1 1 d . . . . .
H8 H 0.1771 0.9124 0.3257 0.047 Uiso 1 1 calc R . . . .
C9 C 0.2876(3) 1.1570(3) 0.42666(12) 0.0405(6) Uani 1 1 d . . . . .
H9 H 0.2831 1.2705 0.4300 0.049 Uiso 1 1 calc R . . . .
C10 C 0.4184(3) 1.1103(3) 0.42408(12) 0.0407(6) Uani 1 1 d . . . . .
C11 C 0.4403(3) 0.9814(3) 0.39284(13) 0.0423(6) Uani 1 1 d . . . . .
H11 H 0.5200 0.9491 0.3930 0.051 Uiso 1 1 calc R . . . .
C12 C 0.5185(3) 1.2017(3) 0.45015(13) 0.0442(7) Uani 1 1 d . . . . .
H12 H 0.5962 1.1635 0.4488 0.053 Uiso 1 1 calc R . . . .
C13 C 0.3788(3) 0.7572(3) 0.33073(13) 0.0419(6) Uani 1 1 d . . . . .
C14 C 0.4564(3) 0.6477(4) 0.35877(16) 0.0547(8) Uani 1 1 d . . . . .
H14 H 0.4901 0.6631 0.3983 0.066 Uiso 1 1 calc R . . . .
C15 C 0.4844(4) 0.5147(4) 0.32825(19) 0.0679(10) Uani 1 1 d . . . . .
H15 H 0.5365 0.4408 0.3474 0.082 Uiso 1 1 calc R . . . .
C16 C 0.4350(4) 0.4918(4) 0.26942(19) 0.0678(10) Uani 1 1 d . . . . .
H16 H 0.4545 0.4032 0.2488 0.081 Uiso 1 1 calc R . . . .
C17 C 0.3575(4) 0.5994(5) 0.24179(17) 0.0669(10) Uani 1 1 d . . . . .
H17 H 0.3236 0.5832 0.2024 0.080 Uiso 1 1 calc R . . . .
C18 C 0.3289(3) 0.7330(4) 0.27190(15) 0.0532(8) Uani 1 1 d . . . . .
H18 H 0.2764 0.8061 0.2526 0.064 Uiso 1 1 calc R . . . .
C19 C 0.2394(3) 1.1984(4) 0.31879(14) 0.0516(8) Uani 1 1 d . . . . .
H19A H 0.3238 1.1845 0.3133 0.062 Uiso 1 1 calc R . . . .
H19B H 0.2263 1.3080 0.3261 0.062 Uiso 1 1 calc R . . . .
C20 C 0.1614(3) 1.1493(3) 0.26244(13) 0.0468(7) Uani 1 1 d . . . . .
C21 C 0.0364(3) 1.1422(4) 0.25979(16) 0.0595(9) Uani 1 1 d . . . . .
H21 H -0.0012 1.1745 0.2926 0.071 Uiso 1 1 calc R . . . .
C22 C -0.0326(4) 1.0876(5) 0.20907(17) 0.0700(10) Uani 1 1 d . . . . .
H22 H -0.1162 1.0821 0.2083 0.084 Uiso 1 1 calc R . . . .
C23 C 0.0199(4) 1.0413(5) 0.15982(16) 0.0692(10) Uani 1 1 d . . . . .
H23 H -0.0272 1.0043 0.1258 0.083 Uiso 1 1 calc R . . . .
C24 C 0.1431(4) 1.0504(5) 0.16131(16) 0.0731(11) Uani 1 1 d . . . . .
H24 H 0.1800 1.0199 0.1281 0.088 Uiso 1 1 calc R . . . .
C25 C 0.2126(3) 1.1048(4) 0.21212(15) 0.0621(9) Uani 1 1 d . . . . .
H25 H 0.2960 1.1114 0.2123 0.075 Uiso 1 1 calc R . . . .


_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
Br1 C1 1.895(4) . ?
O1 H1 0.84(4) . ?
O1 N3 1.423(3) . ?
N1 C8 1.443(3) . ?
N1 C9 1.478(3) . ?
N1 C19 1.477(4) . ?
N2 C8 1.490(3) . ?
N2 C11 1.362(4) . ?
N2 C13 1.421(4) . ?
N3 C12 1.282(4) . ?
C1 C2 1.381(5) . ?
C1 C6 1.389(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.395(4) . ?
C5 C6 1.389(4) . ?
C5 C9 1.513(4) . ?
C6 C7 1.504(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.525(4) . ?
C8 H8 0.9800 . ?
C9 H9 0.9800 . ?
C9 C10 1.518(4) . ?
C10 C11 1.348(4) . ?
C10 C12 1.432(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.379(5) . ?
C13 C18 1.386(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.507(4) . ?
C20 C21 1.388(5) . ?
C20 C25 1.376(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(5) . ?
C25 H25 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
N3 O1 H1 104(3) . . ?
C8 N1 C9 109.5(2) . . ?
C8 N1 C19 113.7(2) . . ?
C19 N1 C9 111.4(2) . . ?
C11 N2 C8 118.3(2) . . ?
C11 N2 C13 121.5(2) . . ?
C13 N2 C8 119.9(2) . . ?
C12 N3 O1 110.4(3) . . ?
C2 C1 Br1 117.7(3) . . ?
C2 C1 C6 122.7(3) . . ?
C6 C1 Br1 119.6(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C9 120.6(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 C9 119.0(2) . . ?
C1 C6 C5 117.6(3) . . ?
C1 C6 C7 121.1(3) . . ?
C5 C6 C7 121.2(3) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C6 C7 C8 114.7(2) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
N1 C8 N2 111.3(2) . . ?
N1 C8 C7 109.7(2) . . ?
N1 C8 H8 107.8 . . ?
N2 C8 C7 112.2(2) . . ?
N2 C8 H8 107.8 . . ?
C7 C8 H8 107.8 . . ?
N1 C9 C5 108.6(2) . . ?
N1 C9 H9 108.9 . . ?
N1 C9 C10 110.3(2) . . ?
C5 C9 H9 108.9 . . ?
C5 C9 C10 111.2(2) . . ?
C10 C9 H9 108.9 . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 C12 118.9(3) . . ?
C12 C10 C9 123.0(2) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 N2 123.5(3) . . ?
C10 C11 H11 118.3 . . ?
N3 C12 C10 123.1(3) . . ?
N3 C12 H12 118.5 . . ?
C10 C12 H12 118.5 . . ?
C14 C13 N2 120.7(3) . . ?
C14 C13 C18 119.4(3) . . ?
C18 C13 N2 119.8(3) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 119.9(3) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
N1 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
N1 C19 C20 111.6(2) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C21 C20 C19 121.7(3) . . ?
C25 C20 C19 120.8(3) . . ?
C25 C20 C21 117.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(4) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 121.6(4) . . ?
C20 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N3 0.84(4) 2.03(5) 2.812(4) 155(4) 3_686

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C1 C2 C3 -179.2(3) . . . . ?
Br1 C1 C6 C5 178.0(2) . . . . ?
Br1 C1 C6 C7 0.5(4) . . . . ?
O1 N3 C12 C10 -177.1(3) . . . . ?
N1 C9 C10 C11 -30.1(4) . . . . ?
N1 C9 C10 C12 146.1(3) . . . . ?
N1 C19 C20 C21 52.4(4) . . . . ?
N1 C19 C20 C25 -125.4(3) . . . . ?
N2 C13 C14 C15 -178.4(3) . . . . ?
N2 C13 C18 C17 178.4(3) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C1 C6 C7 C8 -179.8(3) . . . . ?
C2 C1 C6 C5 -1.8(5) . . . . ?
C2 C1 C6 C7 -179.4(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C3 C4 C5 C9 -179.0(3) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C4 C5 C6 C7 179.0(3) . . . . ?
C4 C5 C9 N1 -149.3(3) . . . . ?
C4 C5 C9 C10 89.2(3) . . . . ?
C5 C6 C7 C8 2.7(4) . . . . ?
C5 C9 C10 C11 90.5(3) . . . . ?
C5 C9 C10 C12 -93.4(3) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
C6 C5 C9 N1 31.8(3) . . . . ?
C6 C5 C9 C10 -89.8(3) . . . . ?
C6 C7 C8 N1 -34.2(3) . . . . ?
C6 C7 C8 N2 90.0(3) . . . . ?
C8 N1 C9 C5 -65.0(3) . . . . ?
C8 N1 C9 C10 57.1(3) . . . . ?
C8 N1 C19 C20 56.4(3) . . . . ?
C8 N2 C11 C10 -4.0(4) . . . . ?
C8 N2 C13 C14 -127.9(3) . . . . ?
C8 N2 C13 C18 53.6(4) . . . . ?
C9 N1 C8 N2 -58.1(3) . . . . ?
C9 N1 C8 C7 66.7(3) . . . . ?
C9 N1 C19 C20 -179.3(2) . . . . ?
C9 C5 C6 C1 -179.6(3) . . . . ?
C9 C5 C6 C7 -2.0(4) . . . . ?
C9 C10 C11 N2 3.6(4) . . . . ?
C9 C10 C12 N3 -3.3(5) . . . . ?
C11 N2 C8 N1 31.8(3) . . . . ?
C11 N2 C8 C7 -91.5(3) . . . . ?
C11 N2 C13 C14 45.5(4) . . . . ?
C11 N2 C13 C18 -133.1(3) . . . . ?
C11 C10 C12 N3 172.8(3) . . . . ?
C12 C10 C11 N2 -172.8(3) . . . . ?
C13 N2 C8 N1 -154.6(2) . . . . ?
C13 N2 C8 C7 82.0(3) . . . . ?
C13 N2 C11 C10 -177.4(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C13 C18 C17 -0.1(5) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C17 C18 C13 -0.3(5) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
C19 N1 C8 N2 67.2(3) . . . . ?
C19 N1 C8 C7 -168.0(2) . . . . ?
C19 N1 C9 C5 168.4(2) . . . . ?
C19 N1 C9 C10 -69.5(3) . . . . ?
C19 C20 C21 C22 -175.9(3) . . . . ?
C19 C20 C25 C24 176.0(3) . . . . ?
C20 C21 C22 C23 -1.0(6) . . . . ?
C21 C20 C25 C24 -1.9(5) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 C25 0.4(6) . . . . ?
C23 C24 C25 C20 0.7(6) . . . . ?
C25 C20 C21 C22 2.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.867
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2018511'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_audit_creation_date             2020-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H30 Br N3 O2'
_chemical_formula_sum            'C33 H30 Br N3 O2'
_chemical_formula_weight         580.51
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.509(3)
_cell_length_b                   18.909(4)
_cell_length_c                   10.234(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.567(5)
_cell_angle_gamma                90
_cell_volume                     2729.2(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2083
_cell_measurement_temperature    285(2)
_cell_measurement_theta_max      19.18
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0965 before and 0.0749 after correction. The Ratio of minimum to maximum transmission is 0.8599. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1426
_diffrn_reflns_av_unetI/netI     0.1151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_temperature      285.39
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2611
_reflns_number_total             5580
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.5920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1363
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C25(H25), C28(H28), C30(H30),
  C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.90338(4) 0.35744(3) 0.44743(6) 0.0721(2) Uani 1 1 d . . . . .
C1 C 0.7615(3) 0.4543(2) 0.4843(4) 0.0424(11) Uani 1 1 d . . . . .
H1 H 0.7347 0.4148 0.5152 0.051 Uiso 1 1 calc R . . . .
C2 C 0.8443(3) 0.4474(3) 0.4389(4) 0.0476(12) Uani 1 1 d . . . . .
C3 C 0.8846(3) 0.5049(3) 0.3924(4) 0.0488(12) Uani 1 1 d . . . . .
H3 H 0.9395 0.5000 0.3611 0.059 Uiso 1 1 calc R . . . .
C4 C 0.8421(3) 0.5698(3) 0.3928(4) 0.0443(12) Uani 1 1 d . . . . .
H4 H 0.8699 0.6092 0.3632 0.053 Uiso 1 1 calc R . . . .
C5 C 0.7591(3) 0.5786(2) 0.4363(4) 0.0353(10) Uani 1 1 d . . . . .
C6 C 0.7190(3) 0.5199(2) 0.4833(4) 0.0351(10) Uani 1 1 d . . . . .
C7 C 0.6286(3) 0.5267(2) 0.5309(4) 0.0378(10) Uani 1 1 d . . . . .
H7A H 0.6361 0.5022 0.6161 0.045 Uiso 1 1 calc R . . . .
H7B H 0.5775 0.5038 0.4665 0.045 Uiso 1 1 calc R . . . .
C8 C 0.6013(3) 0.6031(2) 0.5486(4) 0.0343(10) Uani 1 1 d . . . . .
H8 H 0.5338 0.6043 0.5488 0.041 Uiso 1 1 calc R . . . .
C9 C 0.7162(3) 0.6509(2) 0.4400(4) 0.0368(10) Uani 1 1 d . . . . .
H9 H 0.7244 0.6783 0.3623 0.044 Uiso 1 1 calc R . . . .
C10 C 0.5642(3) 0.7118(2) 0.4202(4) 0.0478(12) Uani 1 1 d . . . . .
H10A H 0.5839 0.7398 0.3521 0.057 Uiso 1 1 calc R . . . .
H10B H 0.5815 0.7373 0.5046 0.057 Uiso 1 1 calc R . . . .
C11 C 0.4585(3) 0.7022(2) 0.3814(4) 0.0424(11) Uani 1 1 d . . . . .
C12 C 0.4007(4) 0.7327(3) 0.4542(5) 0.0635(14) Uani 1 1 d . . . . .
H12 H 0.4280 0.7573 0.5324 0.076 Uiso 1 1 calc R . . . .
C13 C 0.3026(4) 0.7279(3) 0.4143(7) 0.0828(18) Uani 1 1 d . . . . .
H13 H 0.2649 0.7487 0.4656 0.099 Uiso 1 1 calc R . . . .
C14 C 0.2622(4) 0.6925(4) 0.2998(7) 0.0798(18) Uani 1 1 d . . . . .
H14 H 0.1965 0.6904 0.2705 0.096 Uiso 1 1 calc R . . . .
C15 C 0.3177(4) 0.6602(4) 0.2284(5) 0.0805(19) Uani 1 1 d . . . . .
H15 H 0.2899 0.6348 0.1514 0.097 Uiso 1 1 calc R . . . .
C16 C 0.4151(3) 0.6647(3) 0.2687(4) 0.0616(15) Uani 1 1 d . . . . .
H16 H 0.4521 0.6420 0.2186 0.074 Uiso 1 1 calc R . . . .
C17 C 0.8418(3) 0.7372(2) 0.5773(4) 0.0397(11) Uani 1 1 d . . . . .
H17 H 0.8680 0.7577 0.6603 0.048 Uiso 1 1 calc R . . . .
C18 C 0.7647(3) 0.6891(2) 0.5683(4) 0.0387(11) Uani 1 1 d . . . . .
C19 C 0.7313(3) 0.6761(2) 0.6774(4) 0.0410(11) Uani 1 1 d . . . . .
H19 H 0.7618 0.6976 0.7576 0.049 Uiso 1 1 calc R . . . .
C20 C 0.6320(3) 0.6155(2) 0.8025(4) 0.0393(11) Uani 1 1 d . . . . .
C21 C 0.7046(3) 0.6069(2) 0.9171(4) 0.0451(12) Uani 1 1 d . . . . .
H21 H 0.7677 0.6097 0.9120 0.054 Uiso 1 1 calc R . . . .
C22 C 0.6819(3) 0.5943(3) 1.0381(4) 0.0542(13) Uani 1 1 d . . . . .
H22 H 0.7304 0.5899 1.1151 0.065 Uiso 1 1 calc R . . . .
C23 C 0.5893(3) 0.5882(3) 1.0484(4) 0.0545(13) Uani 1 1 d . . . . .
H23 H 0.5752 0.5796 1.1311 0.065 Uiso 1 1 calc R . . . .
C24 C 0.5173(3) 0.5952(2) 0.9328(4) 0.0428(11) Uani 1 1 d . . . . .
C25 C 0.5378(3) 0.6087(2) 0.8106(4) 0.0400(11) Uani 1 1 d . . . . .
H25 H 0.4891 0.6133 0.7337 0.048 Uiso 1 1 calc R . . . .
C26 C 0.3506(3) 0.5886(3) 0.8364(5) 0.0693(16) Uani 1 1 d . . . . .
H26A H 0.3593 0.5508 0.7778 0.104 Uiso 1 1 calc GR . . . .
H26B H 0.3486 0.6329 0.7899 0.104 Uiso 1 1 calc GR . . . .
H26C H 0.2922 0.5818 0.8634 0.104 Uiso 1 1 calc GR . . . .
C27 C 0.9511(3) 0.8053(2) 0.4980(4) 0.0387(11) Uani 1 1 d . . . . .
C28 C 0.9631(3) 0.8586(2) 0.5937(4) 0.0439(11) Uani 1 1 d . . . . .
H28 H 0.9224 0.8607 0.6517 0.053 Uiso 1 1 calc R . . . .
C29 C 1.0340(3) 0.9089(2) 0.6050(4) 0.0432(11) Uani 1 1 d . . . . .
C30 C 1.0944(3) 0.9076(3) 0.5188(4) 0.0512(13) Uani 1 1 d . . . . .
H30 H 1.1415 0.9416 0.5247 0.061 Uiso 1 1 calc R . . . .
C31 C 1.0830(3) 0.8546(3) 0.4237(4) 0.0530(13) Uani 1 1 d . . . . .
H31 H 1.1235 0.8530 0.3655 0.064 Uiso 1 1 calc R . . . .
C32 C 1.0127(3) 0.8035(3) 0.4121(4) 0.0475(12) Uani 1 1 d . . . . .
H32 H 1.0068 0.7682 0.3473 0.057 Uiso 1 1 calc R . . . .
C33 C 1.1045(3) 1.0141(3) 0.7130(4) 0.0627(15) Uani 1 1 d . . . . .
H33A H 1.0886 1.0427 0.6333 0.094 Uiso 1 1 calc GR . . . .
H33B H 1.1668 0.9946 0.7223 0.094 Uiso 1 1 calc GR . . . .
H33C H 1.1033 1.0428 0.7901 0.094 Uiso 1 1 calc GR . . . .
N1 N 0.6141(2) 0.64331(18) 0.4344(3) 0.0352(8) Uani 1 1 d . . . . .
N2 N 0.6557(2) 0.63356(19) 0.6788(3) 0.0392(9) Uani 1 1 d . . . . .
N3 N 0.8773(2) 0.75374(19) 0.4779(3) 0.0411(9) Uani 1 1 d . . . . .
O1 O 0.4277(2) 0.58911(18) 0.9524(3) 0.0575(9) Uani 1 1 d . . . . .
O2 O 1.0376(2) 0.95843(18) 0.7032(3) 0.0616(9) Uani 1 1 d . . . . .


_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
Br1 C2 1.897(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(6) . ?
C1 C6 1.384(6) . ?
C2 C3 1.372(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(6) . ?
C5 C6 1.390(5) . ?
C5 C9 1.506(6) . ?
C6 C7 1.509(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(6) . ?
C8 H8 0.9800 . ?
C8 N1 1.442(5) . ?
C8 N2 1.495(4) . ?
C9 H9 0.9800 . ?
C9 C18 1.519(5) . ?
C9 N1 1.477(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.502(5) . ?
C10 N1 1.474(5) . ?
C11 C12 1.374(6) . ?
C11 C16 1.374(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.357(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.353(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.427(5) . ?
C17 N3 1.282(5) . ?
C18 C19 1.340(5) . ?
C19 H19 0.9300 . ?
C19 N2 1.364(5) . ?
C20 C21 1.390(5) . ?
C20 C25 1.395(5) . ?
C20 N2 1.429(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(6) . ?
C24 C25 1.376(6) . ?
C24 O1 1.365(5) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 O1 1.428(5) . ?
C27 C28 1.388(6) . ?
C27 C32 1.394(5) . ?
C27 N3 1.427(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(6) . ?
C29 C30 1.382(6) . ?
C29 O2 1.366(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(6) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 O2 1.419(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 119.9(4) . . ?
C1 C2 Br1 119.0(4) . . ?
C3 C2 Br1 120.1(4) . . ?
C3 C2 C1 120.9(4) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C9 120.7(4) . . ?
C6 C5 C9 120.5(4) . . ?
C1 C6 C5 119.8(4) . . ?
C1 C6 C7 119.6(4) . . ?
C5 C6 C7 120.6(4) . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 112.9(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8 108.0 . . ?
N1 C8 C7 108.6(3) . . ?
N1 C8 H8 108.0 . . ?
N1 C8 N2 112.2(3) . . ?
N2 C8 C7 112.0(3) . . ?
N2 C8 H8 108.0 . . ?
C5 C9 H9 109.3 . . ?
C5 C9 C18 110.1(3) . . ?
C18 C9 H9 109.3 . . ?
N1 C9 C5 109.1(3) . . ?
N1 C9 H9 109.3 . . ?
N1 C9 C18 109.7(3) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
N1 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
N1 C10 C11 111.5(4) . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 C16 117.0(4) . . ?
C16 C11 C10 121.6(4) . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(5) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 121.3(5) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 H17 118.0 . . ?
N3 C17 H17 118.0 . . ?
N3 C17 C18 124.0(4) . . ?
C17 C18 C9 123.8(4) . . ?
C19 C18 C9 116.6(4) . . ?
C19 C18 C17 119.6(4) . . ?
C18 C19 H19 117.8 . . ?
C18 C19 N2 124.5(4) . . ?
N2 C19 H19 117.8 . . ?
C21 C20 C25 119.9(4) . . ?
C21 C20 N2 118.9(4) . . ?
C25 C20 N2 121.1(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.9(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.6(4) . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 120.8(4) . . ?
O1 C24 C23 114.7(4) . . ?
O1 C24 C25 124.4(4) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.7(4) . . ?
C24 C25 H25 120.2 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
C28 C27 C32 118.1(4) . . ?
C28 C27 N3 124.3(4) . . ?
C32 C27 N3 117.5(4) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 120.3(4) . . ?
O2 C29 C28 115.5(4) . . ?
O2 C29 C30 124.1(4) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118.3(4) . . ?
C31 C30 H30 120.9 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(4) . . ?
C32 C31 H31 119.0 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 C27 119.7(4) . . ?
C31 C32 H32 120.2 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
C8 N1 C9 109.7(3) . . ?
C8 N1 C10 112.9(3) . . ?
C10 N1 C9 112.6(3) . . ?
C19 N2 C8 118.4(3) . . ?
C19 N2 C20 120.8(3) . . ?
C20 N2 C8 120.8(3) . . ?
C17 N3 C27 118.7(3) . . ?
C24 O1 C26 117.7(3) . . ?
C29 O2 C33 117.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C2 C3 C4 -177.2(3) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C1 C6 C7 C8 169.2(3) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C2 C1 C6 C7 179.2(3) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C3 C4 C5 C9 177.9(4) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C4 C5 C6 C7 -179.7(3) . . . . ?
C4 C5 C9 C18 -82.6(4) . . . . ?
C4 C5 C9 N1 156.9(3) . . . . ?
C5 C6 C7 C8 -12.0(5) . . . . ?
C5 C9 C18 C17 94.9(5) . . . . ?
C5 C9 C18 C19 -85.5(4) . . . . ?
C5 C9 N1 C8 60.6(4) . . . . ?
C5 C9 N1 C10 -172.7(3) . . . . ?
C6 C1 C2 Br1 177.7(3) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
C6 C5 C9 C18 93.7(4) . . . . ?
C6 C5 C9 N1 -26.7(5) . . . . ?
C6 C7 C8 N1 44.0(4) . . . . ?
C6 C7 C8 N2 -80.4(4) . . . . ?
C7 C8 N1 C9 -70.5(4) . . . . ?
C7 C8 N1 C10 163.0(3) . . . . ?
C7 C8 N2 C19 100.6(4) . . . . ?
C7 C8 N2 C20 -76.2(4) . . . . ?
C9 C5 C6 C1 -177.3(3) . . . . ?
C9 C5 C6 C7 3.8(5) . . . . ?
C9 C18 C19 N2 -2.5(6) . . . . ?
C10 C11 C12 C13 175.8(5) . . . . ?
C10 C11 C16 C15 -175.4(5) . . . . ?
C11 C10 N1 C8 -68.8(4) . . . . ?
C11 C10 N1 C9 166.2(3) . . . . ?
C11 C12 C13 C14 -0.5(9) . . . . ?
C12 C11 C16 C15 2.2(7) . . . . ?
C12 C13 C14 C15 2.3(9) . . . . ?
C13 C14 C15 C16 -1.9(9) . . . . ?
C14 C15 C16 C11 -0.4(8) . . . . ?
C16 C11 C12 C13 -1.7(7) . . . . ?
C17 C18 C19 N2 177.2(4) . . . . ?
C18 C9 N1 C8 -60.1(4) . . . . ?
C18 C9 N1 C10 66.6(4) . . . . ?
C18 C17 N3 C27 176.8(4) . . . . ?
C18 C19 N2 C8 -4.7(6) . . . . ?
C18 C19 N2 C20 172.0(4) . . . . ?
C20 C21 C22 C23 1.6(7) . . . . ?
C21 C20 C25 C24 1.5(6) . . . . ?
C21 C20 N2 C8 142.6(4) . . . . ?
C21 C20 N2 C19 -34.1(6) . . . . ?
C21 C22 C23 C24 -0.1(8) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C22 C23 C24 O1 -179.3(4) . . . . ?
C23 C24 C25 C20 0.0(7) . . . . ?
C23 C24 O1 C26 -173.9(4) . . . . ?
C25 C20 C21 C22 -2.3(7) . . . . ?
C25 C20 N2 C8 -39.6(6) . . . . ?
C25 C20 N2 C19 143.7(4) . . . . ?
C25 C24 O1 C26 7.6(6) . . . . ?
C27 C28 C29 C30 1.0(6) . . . . ?
C27 C28 C29 O2 179.8(4) . . . . ?
C28 C27 C32 C31 -0.4(6) . . . . ?
C28 C27 N3 C17 -27.0(6) . . . . ?
C28 C29 C30 C31 -1.1(6) . . . . ?
C28 C29 O2 C33 -175.6(4) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C30 C29 O2 C33 3.2(6) . . . . ?
C30 C31 C32 C27 0.3(7) . . . . ?
C32 C27 C28 C29 -0.2(6) . . . . ?
C32 C27 N3 C17 155.7(4) . . . . ?
N1 C8 N2 C19 -21.8(5) . . . . ?
N1 C8 N2 C20 161.4(3) . . . . ?
N1 C9 C18 C17 -145.0(4) . . . . ?
N1 C9 C18 C19 34.7(5) . . . . ?
N1 C10 C11 C12 126.6(5) . . . . ?
N1 C10 C11 C16 -56.0(5) . . . . ?
N2 C8 N1 C9 53.8(4) . . . . ?
N2 C8 N1 C10 -72.7(4) . . . . ?
N2 C20 C21 C22 175.5(4) . . . . ?
N2 C20 C25 C24 -176.3(4) . . . . ?
N3 C17 C18 C9 1.0(6) . . . . ?
N3 C17 C18 C19 -178.7(4) . . . . ?
N3 C27 C28 C29 -177.5(4) . . . . ?
N3 C27 C32 C31 177.0(4) . . . . ?
O1 C24 C25 C20 178.5(4) . . . . ?
O2 C29 C30 C31 -179.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20200769
_database_code_depnum_ccdc_archive 'CCDC 2018507'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_audit_creation_date             2020-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H30 Br N7 O4'
_chemical_formula_sum            'C37 H30 Br N7 O4'
_chemical_formula_weight         716.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H15N2O4
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'
Br Br -0.6763 1.2805 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.61266(19)
_cell_length_b                   19.0807(5)
_cell_length_c                   28.5794(7)
_cell_angle_alpha                73.853(2)
_cell_angle_beta                 82.1239(17)
_cell_angle_gamma                87.0339(19)
_cell_volume                     5506.0(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8627
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.6690
_cell_measurement_theta_min      4.1900
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41606
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00  -3.00   0.50    7.50    --  -33.50 -19.00-180.00  192
  2  ω    -94.00 -16.00   0.50    7.50    --  -33.50 -57.00 120.00  156
  3  ω   -104.00 -78.00   0.50    7.50    --  -33.50 178.00-120.00   52
  4  ω    -31.00  15.00   0.50    7.50    --   36.47 -77.00  60.00   92
  5  ω     33.00  58.00   0.50    7.50    --   36.47 -77.00  60.00   50
  6  ω     57.00  95.00   0.50    7.50    --   36.47 178.00 -30.00   76
  7  ω     12.00  38.00   0.50    7.50    --   36.47  77.00 -30.00   52
  8  ω     62.00  97.00   0.50    7.50    --   36.47-135.00   5.00   70
  9  ω     60.00 103.00   0.50    7.50    --   36.47 178.00 -60.00   86
 10  ω     78.00 104.00   0.50    7.50    --   36.47  77.00 -30.00   52
 11  ω     67.00 110.00   0.50    7.50    --   36.47 178.00-180.00   86
 12  ω     16.00  81.00   0.50    7.50    --   36.47  37.00 -30.00  130
 13  ω     33.00  59.00   0.50    7.50    --   36.47-135.00   5.00   52
 14  ω     57.00  82.00   0.50    7.50    --   36.47 178.00  30.00   50
 15  ω     26.00  76.00   0.50    7.50    --   36.47 -99.00 150.00  100
 16  ω     62.00 101.00   0.50    7.50    --   36.47 178.00  90.00   78
 17  ω     15.00  41.00   0.50    7.50    --   36.47 -99.00-180.00   52
 18  ω    -32.00   4.00   0.50    7.50    --   36.47   0.00  30.00   72
 19  ω     35.00 107.00   0.50    7.50    --   36.47   0.00  30.00  144
 20  ω     57.00  82.00   0.50    7.50    --   36.47 178.00-120.00   50
 21  ω     58.00 109.00   0.50    7.50    --   36.47 178.00-150.00  102
 22  ω     80.00 112.00   0.50   17.00    --  108.00-111.00  30.00   64
 23  ω    130.00 174.00   0.50   17.00    --  108.00 111.00-180.00   88
 24  ω    126.00 152.00   0.50   17.00    --  108.00  61.00  90.00   52
 25  ω     40.00 105.00   0.50   17.00    --  108.00 -94.00 -90.00  130
 26  ω     65.00 107.00   0.50   17.00    --  108.00 -94.00-180.00   84
 27  ω     66.00 124.00   0.50   17.00    --  108.00 -30.00 150.00  116
 28  ω     93.00 174.00   0.50   17.00    --  108.00  61.00-180.00  162
 29  ω     37.00 122.00   0.50   17.00    --  108.00 -30.00-120.00  170
 30  ω     62.00 107.00   0.50   17.00    --  108.00 -94.00  90.00   90
 31  ω     39.00 128.00   0.50   17.00    --  108.00 -45.00  60.00  178
 32  ω     44.00  99.00   0.50   17.00    --  108.00 -61.00 150.00  110
 33  ω     83.00 178.00   0.50   17.00    --  108.00  30.00-120.00  190
 34  ω     47.00 128.00   0.50   17.00    --  108.00 -61.00 -90.00  162
 35  ω    121.00 157.00   0.50   17.00    --  108.00 111.00-150.00   72
 36  ω     84.00 163.00   0.50   17.00    --  108.00  30.00 150.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0011743000
_diffrn_orient_matrix_UB_12      -0.0675811000
_diffrn_orient_matrix_UB_13      0.0446489000
_diffrn_orient_matrix_UB_21      -0.0254437000
_diffrn_orient_matrix_UB_22      0.0495088000
_diffrn_orient_matrix_UB_23      0.0347469000
_diffrn_orient_matrix_UB_31      -0.1443298000
_diffrn_orient_matrix_UB_32      -0.0069546000
_diffrn_orient_matrix_UB_33      0.0008571000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12122
_reflns_number_total             19619
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         19619
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0920P)²+0.8828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N2"-O3" \\sim N2"-O3"A \\sim N2"-O4" \\sim N2"-O4"A
 with sigma of 0.02
3. Rigid bond restraints
 C11', N3'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C11') \\sim Ueq, Uanis(N3') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4") = Uanis(O4"A)
Uanis(O3") = Uanis(O3"A)
5. Others
 Sof(O3"A)=Sof(O4"A)=1-FVAR(1)
 Sof(O3")=Sof(O4")=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C9"(H9"), C11"(H11"), C13"(H13"), C14"(H14"), C16"(H16"), C17"(H17"), C7(H7A),
  C9(H9), C13(H13), C14(H14), C16(H16), C17(H17), C7'(H7'A), C9'(H9'),
 C13'(H13'), C14'(H14'), C16'(H16'), C17'(H17')
6.b Aromatic/amide H refined with riding coordinates:
 N7"(H7"), C2"(H2"), C3"(H3"), C5"(H5"), C6"(H6"), C7"(H7"A), C12"(H12"),
 C18"(H18"), C19"(H19"), C21"(H21"), C22"(H22"), C23"(H23"), C24"(H24"),
 C25"(H25"), C27"(H27"), C28"(H28"), C29"(H29"), C30"(H30"), C31"(H31"),
 C33"(H33"), C34"(H34"), C35"(H35"), C36"(H36"), C37"(H37"), N7(H7), C2(H2),
 C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), N7'(H7'),
 C2'(H2'), C3'(H3'), C5'(H5'), C6'(H6'), C11'(H11'), C12'(H12'), C18'(H18'),
 C19'(H19'), C21'(H21'), C22'(H22'), C23'(H23'), C24'(H24'), C25'(H25'),
 C27'(H27'), C28'(H28'), C29'(H29'), C30'(H30'), C31'(H31'), C33'(H33'),
 C34'(H34'), C35'(H35'), C36'(H36'), C37'(H37')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br1" Br 0.44252(6) 1.15551(3) 0.01199(3) 0.1031(2) Uani 1 1 d . . . . .
O1" O 0.5734(3) 0.7106(2) 0.10381(11) 0.0754(9) Uani 1 1 d . . . . .
O2" O 0.7187(3) 0.79076(18) 0.08930(10) 0.0709(8) Uani 1 1 d . . . . .
O3" O 0.9553(6) 0.7221(6) 0.2371(3) 0.122(3) Uani 0.696(6) 1 d D . P A 1
O3"A O 0.9333(17) 0.7547(11) 0.2464(8) 0.122(3) Uani 0.304(6) 1 d D . P A 2
O4" O 0.8473(5) 0.7146(5) 0.3061(2) 0.126(3) Uani 0.696(6) 1 d D . P A 1
O4"A O 0.9090(12) 0.6491(8) 0.2840(5) 0.126(3) Uani 0.304(6) 1 d D . P A 2
N1" N 0.6394(3) 0.74957(19) 0.11705(12) 0.0550(8) Uani 1 1 d . . . . .
N2" N 0.8565(3) 0.7092(2) 0.26487(14) 0.0707(11) Uani 1 1 d D . . . .
N3" N 0.4882(3) 0.85382(18) 0.15383(13) 0.0558(8) Uani 1 1 d . . . . .
N4" N 0.5963(3) 0.82221(19) 0.22670(12) 0.0568(8) Uani 1 1 d . . . . .
N5" N 0.6831(3) 0.57321(19) 0.25164(12) 0.0584(8) Uani 1 1 d . . . . .
N6" N 0.2842(3) 0.6255(2) 0.22482(14) 0.0622(9) Uani 1 1 d . . . . .
N7" N 0.1718(3) 0.5883(2) 0.23555(16) 0.0818(12) Uani 1 1 d . . . . .
H7" H 0.1002 0.6116 0.2347 0.098 Uiso 1 1 calc R . . . .
C1" C 0.4812(4) 0.9238(2) 0.12049(15) 0.0555(9) Uani 1 1 d . . . . .
C2" C 0.5525(4) 0.9818(2) 0.12265(17) 0.0640(11) Uani 1 1 d . . . . .
H2" H 0.6078 0.9742 0.1462 0.077 Uiso 1 1 calc R . . . .
C3" C 0.5429(4) 1.0502(2) 0.09047(17) 0.0682(11) Uani 1 1 d . . . . .
H3" H 0.5917 1.0883 0.0921 0.082 Uiso 1 1 calc R . . . .
C4" C 0.4595(4) 1.0615(2) 0.05566(17) 0.0650(11) Uani 1 1 d . . . . .
C5" C 0.3915(4) 1.0042(3) 0.05231(18) 0.0765(13) Uani 1 1 d . . . . .
H5" H 0.3381 1.0116 0.0281 0.092 Uiso 1 1 calc R . . . .
C6" C 0.4012(4) 0.9365(3) 0.08399(17) 0.0684(12) Uani 1 1 d . . . . .
H6" H 0.3540 0.8985 0.0813 0.082 Uiso 1 1 calc R . . . .
C7" C 0.3850(4) 0.8074(2) 0.16732(16) 0.0584(10) Uani 1 1 d . . . . .
H7"A H 0.3061 0.8269 0.1593 0.070 Uiso 1 1 calc R . . . .
C8" C 0.3914(3) 0.7370(2) 0.19100(15) 0.0545(9) Uani 1 1 d . . . . .
C9" C 0.5177(3) 0.6992(2) 0.20196(14) 0.0514(9) Uani 1 1 d . . . . .
H9" H 0.5216 0.6520 0.1944 0.062 Uiso 1 1 calc R . . . .
C10" C 0.6288(3) 0.7471(2) 0.17088(13) 0.0476(8) Uani 1 1 d . . . . .
C11" C 0.6050(3) 0.8253(2) 0.17470(14) 0.0532(9) Uani 1 1 d . . . . .
H11" H 0.6768 0.8559 0.1564 0.064 Uiso 1 1 calc R . . . .
C12" C 0.2787(4) 0.6933(3) 0.20527(16) 0.0598(10) Uani 1 1 d . . . . .
H12" H 0.1999 0.7156 0.1999 0.072 Uiso 1 1 calc R . . . .
C13" C 0.5389(4) 0.6876(2) 0.25563(14) 0.0532(9) Uani 1 1 d . . . . .
H13" H 0.4622 0.6766 0.2796 0.064 Uiso 1 1 calc R . . . .
C14" C 0.6188(4) 0.7511(2) 0.25906(15) 0.0553(9) Uani 1 1 d . . . . .
H14" H 0.6148 0.7531 0.2931 0.066 Uiso 1 1 calc R . . . .
C15" C 0.7361(4) 0.7049(2) 0.24485(14) 0.0537(9) Uani 1 1 d . . . . .
C16" C 0.6558(4) 0.6369(2) 0.26914(14) 0.0551(9) Uani 1 1 d . . . . .
H16" H 0.6570 0.6236 0.3048 0.066 Uiso 1 1 calc R . . . .
C17" C 0.7584(3) 0.7170(2) 0.18886(14) 0.0509(9) Uani 1 1 d . . . . .
H17" H 0.8248 0.7533 0.1742 0.061 Uiso 1 1 calc R . . . .
C18" C 0.7966(4) 0.6468(2) 0.17678(14) 0.0562(10) Uani 1 1 d . . . . .
H18" H 0.8491 0.6481 0.1477 0.067 Uiso 1 1 calc R . . . .
C19" C 0.7573(4) 0.5822(2) 0.20663(15) 0.0597(10) Uani 1 1 d . . . . .
H19" H 0.7815 0.5407 0.1965 0.072 Uiso 1 1 calc R . . . .
C20" C 0.6439(4) 0.8820(2) 0.23991(16) 0.0623(11) Uani 1 1 d . . . . .
C21" C 0.7684(5) 0.9032(3) 0.2266(2) 0.0938(17) Uani 1 1 d . . . . .
H21" H 0.8232 0.8802 0.2071 0.113 Uiso 1 1 calc R . . . .
C22" C 0.8117(9) 0.9582(4) 0.2420(3) 0.132(3) Uani 1 1 d . . . . .
H22" H 0.8961 0.9723 0.2329 0.158 Uiso 1 1 calc R . . . .
C23" C 0.7328(13) 0.9922(4) 0.2705(3) 0.158(5) Uani 1 1 d . . . . .
H23" H 0.7633 1.0292 0.2810 0.190 Uiso 1 1 calc R . . . .
C24" C 0.6091(11) 0.9722(4) 0.2837(3) 0.135(3) Uani 1 1 d . . . . .
H24" H 0.5553 0.9953 0.3035 0.162 Uiso 1 1 calc R . . . .
C25" C 0.5630(6) 0.9172(3) 0.2678(2) 0.0935(17) Uani 1 1 d . . . . .
H25" H 0.4778 0.9043 0.2760 0.112 Uiso 1 1 calc R . . . .
C26" C 0.6483(4) 0.5032(2) 0.28307(16) 0.0620(10) Uani 1 1 d . . . . .
C27" C 0.7055(7) 0.4407(3) 0.2767(3) 0.129(3) Uani 1 1 d . . . . .
H27" H 0.7689 0.4427 0.2505 0.154 Uiso 1 1 calc R . . . .
C28" C 0.6701(9) 0.3746(4) 0.3088(4) 0.170(4) Uani 1 1 d . . . . .
H28" H 0.7119 0.3326 0.3042 0.204 Uiso 1 1 calc R . . . .
C29" C 0.5779(8) 0.3686(4) 0.3464(3) 0.118(2) Uani 1 1 d . . . . .
H29" H 0.5569 0.3234 0.3682 0.141 Uiso 1 1 calc R . . . .
C30" C 0.5165(6) 0.4294(4) 0.3519(2) 0.102(2) Uani 1 1 d . . . . .
H30" H 0.4507 0.4261 0.3775 0.123 Uiso 1 1 calc R . . . .
C31" C 0.5485(5) 0.4970(3) 0.32039(19) 0.0856(15) Uani 1 1 d . . . . .
H31" H 0.5029 0.5383 0.3243 0.103 Uiso 1 1 calc R . . . .
C32" C 0.1757(5) 0.5121(3) 0.24782(19) 0.0781(13) Uani 1 1 d . . . . .
C33" C 0.2872(5) 0.4728(3) 0.25388(18) 0.0823(14) Uani 1 1 d . . . . .
H33" H 0.3640 0.4965 0.2498 0.099 Uiso 1 1 calc R . . . .
C34" C 0.2834(7) 0.3985(3) 0.2659(2) 0.1001(18) Uani 1 1 d . . . . .
H34" H 0.3588 0.3716 0.2700 0.120 Uiso 1 1 calc R . . . .
C35" C 0.1717(9) 0.3626(4) 0.2722(3) 0.122(2) Uani 1 1 d . . . . .
H35" H 0.1715 0.3119 0.2798 0.147 Uiso 1 1 calc R . . . .
C36" C 0.0620(9) 0.4008(4) 0.2675(4) 0.162(4) Uani 1 1 d . . . . .
H36" H -0.0144 0.3763 0.2725 0.194 Uiso 1 1 calc R . . . .
C37" C 0.0618(6) 0.4759(4) 0.2551(3) 0.137(3) Uani 1 1 d . . . . .
H37" H -0.0143 0.5021 0.2518 0.164 Uiso 1 1 calc R . . . .
Br1 Br 0.01102(6) 1.11474(3) -0.10781(2) 0.0926(2) Uani 1 1 d . . . . .
O1 O 0.0814(3) 0.70794(18) 0.11912(11) 0.0677(8) Uani 1 1 d . . . . .
O2 O 0.2393(3) 0.77859(16) 0.08379(11) 0.0651(7) Uani 1 1 d . . . . .
O3 O 0.4908(3) 0.56496(17) -0.03971(11) 0.0679(8) Uani 1 1 d . . . . .
O4 O 0.5586(3) 0.6189(2) 0.00838(14) 0.0808(10) Uani 1 1 d . . . . .
N1 N 0.1675(3) 0.72936(18) 0.08621(12) 0.0499(7) Uani 1 1 d . . . . .
N2 N 0.4737(3) 0.59756(17) -0.00856(12) 0.0526(8) Uani 1 1 d . . . . .
N3 N 0.0659(3) 0.79170(16) -0.00296(12) 0.0502(7) Uani 1 1 d . . . . .
N4 N 0.2152(3) 0.71802(16) -0.04325(11) 0.0471(7) Uani 1 1 d . . . . .
N5 N 0.2529(3) 0.50274(16) 0.08110(11) 0.0463(7) Uani 1 1 d . . . . .
N6 N -0.1490(3) 0.56822(18) 0.07474(12) 0.0543(8) Uani 1 1 d . . . . .
N7 N -0.2633(3) 0.5336(2) 0.08850(15) 0.0699(10) Uani 1 1 d . . . . .
H7 H -0.3298 0.5530 0.0756 0.084 Uiso 1 1 calc R . . . .
C1 C 0.0545(3) 0.8671(2) -0.02778(15) 0.0525(9) Uani 1 1 d . . . . .
C2 C 0.1390(4) 0.9176(2) -0.02370(16) 0.0598(10) Uani 1 1 d . . . . .
H2 H 0.2041 0.9019 -0.0043 0.072 Uiso 1 1 calc R . . . .
C3 C 0.1280(4) 0.9911(2) -0.04804(18) 0.0669(11) Uani 1 1 d . . . . .
H3 H 0.1858 1.0244 -0.0454 0.080 Uiso 1 1 calc R . . . .
C4 C 0.0313(4) 1.0139(2) -0.07593(17) 0.0652(11) Uani 1 1 d . . . . .
C5 C -0.0535(4) 0.9650(2) -0.08047(18) 0.0712(12) Uani 1 1 d . . . . .
H5 H -0.1192 0.9814 -0.0994 0.085 Uiso 1 1 calc R . . . .
C6 C -0.0417(4) 0.8923(2) -0.05730(18) 0.0674(12) Uani 1 1 d . . . . .
H6 H -0.0984 0.8594 -0.0613 0.081 Uiso 1 1 calc R . . . .
C7 C 0.1896(3) 0.75362(19) -0.00352(13) 0.0452(8) Uani 1 1 d . . . . .
H7A H 0.2573 0.7882 -0.0065 0.054 Uiso 1 1 calc R . . . .
C8 C 0.1910(3) 0.69275(19) 0.04467(14) 0.0444(8) Uani 1 1 d . . . . .
C9 C 0.0883(3) 0.63756(19) 0.04756(13) 0.0419(7) Uani 1 1 d . . . . .
H9 H 0.0755 0.6045 0.0808 0.050 Uiso 1 1 calc R . . . .
C10 C -0.0357(3) 0.6766(2) 0.03540(13) 0.0454(8) Uani 1 1 d . . . . .
C11 C -0.0400(3) 0.7476(2) 0.01283(15) 0.0516(9) Uani 1 1 d . . . . .
H11 H -0.1193 0.7691 0.0073 0.062 Uiso 1 1 calc R . . . .
C12 C -0.1517(3) 0.6345(2) 0.05088(14) 0.0518(9) Uani 1 1 d . . . . .
H12 H -0.2289 0.6569 0.0431 0.062 Uiso 1 1 calc R . . . .
C13 C 0.1419(3) 0.59380(18) 0.01095(12) 0.0425(7) Uani 1 1 d . . . . .
H13 H 0.0783 0.5715 -0.0020 0.051 Uiso 1 1 calc R . . . .
C14 C 0.2425(3) 0.64094(19) -0.02815(13) 0.0447(8) Uani 1 1 d . . . . .
H14 H 0.2629 0.6212 -0.0566 0.054 Uiso 1 1 calc R . . . .
C15 C 0.3372(3) 0.61089(19) 0.01054(13) 0.0432(8) Uani 1 1 d . . . . .
C16 C 0.2542(3) 0.54255(19) 0.03002(13) 0.0430(8) Uani 1 1 d . . . . .
H16 H 0.2765 0.5093 0.0094 0.052 Uiso 1 1 calc R . . . .
C17 C 0.3255(3) 0.65566(19) 0.04762(13) 0.0449(8) Uani 1 1 d . . . . .
H17 H 0.3916 0.6928 0.0384 0.054 Uiso 1 1 calc R . . . .
C18 C 0.3356(3) 0.6064(2) 0.09858(14) 0.0511(9) Uani 1 1 d . . . . .
H18 H 0.3691 0.6247 0.1212 0.061 Uiso 1 1 calc R . . . .
C19 C 0.2977(3) 0.5378(2) 0.11172(14) 0.0513(9) Uani 1 1 d . . . . .
H19 H 0.3015 0.5111 0.1441 0.062 Uiso 1 1 calc R . . . .
C20 C 0.2816(4) 0.7612(2) -0.08856(14) 0.0556(9) Uani 1 1 d . . . . .
C21 C 0.4105(5) 0.7552(3) -0.1005(2) 0.0782(14) Uani 1 1 d . . . . .
H21 H 0.4584 0.7222 -0.0792 0.094 Uiso 1 1 calc R . . . .
C22 C 0.4690(6) 0.7990(3) -0.1448(2) 0.103(2) Uani 1 1 d . . . . .
H22 H 0.5561 0.7941 -0.1533 0.124 Uiso 1 1 calc R . . . .
C23 C 0.4014(8) 0.8485(3) -0.1756(2) 0.107(2) Uani 1 1 d . . . . .
H23 H 0.4421 0.8778 -0.2049 0.128 Uiso 1 1 calc R . . . .
C24 C 0.2743(7) 0.8554(3) -0.1638(2) 0.1025(19) Uani 1 1 d . . . . .
H24 H 0.2280 0.8904 -0.1845 0.123 Uiso 1 1 calc R . . . .
C25 C 0.2126(5) 0.8101(3) -0.12043(17) 0.0743(13) Uani 1 1 d . . . . .
H25 H 0.1247 0.8132 -0.1132 0.089 Uiso 1 1 calc R . . . .
C26 C 0.2151(3) 0.42926(19) 0.09717(14) 0.0476(8) Uani 1 1 d . . . . .
C27 C 0.2502(5) 0.3819(3) 0.13951(19) 0.0839(15) Uani 1 1 d . . . . .
H27 H 0.3017 0.3978 0.1582 0.101 Uiso 1 1 calc R . . . .
C28 C 0.2085(6) 0.3108(3) 0.1540(2) 0.0927(17) Uani 1 1 d . . . . .
H28 H 0.2310 0.2800 0.1832 0.111 Uiso 1 1 calc R . . . .
C29 C 0.1370(5) 0.2842(3) 0.12775(19) 0.0787(13) Uani 1 1 d . . . . .
H29 H 0.1112 0.2359 0.1382 0.094 Uiso 1 1 calc R . . . .
C30 C 0.1030(5) 0.3305(3) 0.08501(19) 0.0810(14) Uani 1 1 d . . . . .
H30 H 0.0534 0.3135 0.0662 0.097 Uiso 1 1 calc R . . . .
C31 C 0.1419(4) 0.4022(2) 0.06974(16) 0.0634(11) Uani 1 1 d . . . . .
H31 H 0.1185 0.4327 0.0406 0.076 Uiso 1 1 calc R . . . .
C32 C -0.2699(4) 0.4659(2) 0.12394(16) 0.0579(10) Uani 1 1 d . . . . .
C33 C -0.1636(4) 0.4273(3) 0.13922(19) 0.0722(12) Uani 1 1 d . . . . .
H33 H -0.0832 0.4468 0.1273 0.087 Uiso 1 1 calc R . . . .
C34 C -0.1768(6) 0.3596(3) 0.1724(2) 0.0916(16) Uani 1 1 d . . . . .
H34 H -0.1043 0.3336 0.1826 0.110 Uiso 1 1 calc R . . . .
C35 C -0.2931(7) 0.3294(3) 0.1906(2) 0.1046(19) Uani 1 1 d . . . . .
H35 H -0.3001 0.2832 0.2127 0.126 Uiso 1 1 calc R . . . .
C36 C -0.3987(6) 0.3681(3) 0.1759(2) 0.1032(19) Uani 1 1 d . . . . .
H36 H -0.4786 0.3483 0.1885 0.124 Uiso 1 1 calc R . . . .
C37 C -0.3892(4) 0.4364(3) 0.1424(2) 0.0793(14) Uani 1 1 d . . . . .
H37 H -0.4620 0.4623 0.1325 0.095 Uiso 1 1 calc R . . . .
Br1' Br 0.21118(9) 1.08262(4) 0.18443(3) 0.1325(3) Uani 1 1 d . . . . .
O1' O 0.4319(3) 0.7324(3) 0.37269(15) 0.1001(12) Uani 1 1 d . . . . .
O2' O 0.3975(4) 0.8395(3) 0.38301(17) 0.1095(14) Uani 1 1 d . . . . .
O3' O 0.1013(5) 0.7152(3) 0.59082(17) 0.1375(18) Uani 1 1 d . . . . .
O4' O 0.0795(6) 0.8185(4) 0.5404(2) 0.151(2) Uani 1 1 d . . . . .
N1' N 0.3690(4) 0.7767(3) 0.38972(15) 0.0822(13) Uani 1 1 d . . . . .
N2' N 0.1067(5) 0.7548(4) 0.55007(19) 0.1034(17) Uani 1 1 d . . . . .
N3' N 0.1366(3) 0.8016(2) 0.34999(14) 0.0750(10) Uani 1 1 d . U . . .
N4' N 0.0249(3) 0.7785(3) 0.43164(14) 0.0824(13) Uani 1 1 d . . . . .
N5' N 0.2741(3) 0.6093(3) 0.52898(14) 0.0809(12) Uani 1 1 d . . . . .
N6' N 0.1772(4) 0.5425(3) 0.39861(15) 0.0785(11) Uani 1 1 d . . . . .
N7' N 0.1570(4) 0.4795(3) 0.38613(17) 0.0933(13) Uani 1 1 d . . . . .
H7' H 0.1189 0.4812 0.3612 0.112 Uiso 1 1 calc R . . . .
C1' C 0.1483(4) 0.8666(3) 0.31063(16) 0.0688(12) Uani 1 1 d . . . . .
C2' C 0.0991(6) 0.9319(4) 0.3174(2) 0.1030(19) Uani 1 1 d . . . . .
H2' H 0.0529 0.9327 0.3474 0.124 Uiso 1 1 calc R . . . .
C3' C 0.1173(6) 0.9963(4) 0.2802(2) 0.107(2) Uani 1 1 d . . . . .
H3' H 0.0851 1.0402 0.2853 0.129 Uiso 1 1 calc R . . . .
C4' C 0.1834(6) 0.9946(3) 0.2358(2) 0.0848(15) Uani 1 1 d . . . . .
C5' C 0.2262(7) 0.9313(4) 0.2280(2) 0.109(2) Uani 1 1 d . . . . .
H5' H 0.2666 0.9303 0.1972 0.131 Uiso 1 1 calc R . . . .
C6' C 0.2108(6) 0.8664(3) 0.2657(2) 0.0986(18) Uani 1 1 d . . . . .
H6' H 0.2433 0.8229 0.2601 0.118 Uiso 1 1 calc R . . . .
C7' C 0.1411(4) 0.8036(3) 0.40045(16) 0.0732(13) Uani 1 1 d . . . . .
H7'A H 0.1581 0.8534 0.4009 0.088 Uiso 1 1 calc R . . . .
C8' C 0.2457(4) 0.7515(3) 0.42278(17) 0.0713(12) Uani 1 1 d . . . . .
C9' C 0.2101(4) 0.6741(3) 0.42445(16) 0.0723(13) Uani 1 1 d . . . . .
H9' H 0.2843 0.6417 0.4306 0.087 Uiso 1 1 calc R . . . .
C10' C 0.1669(4) 0.6720(3) 0.37648(17) 0.0713(13) Uani 1 1 d . . . . .
C11' C 0.1382(4) 0.7331(3) 0.34259(17) 0.0729(11) Uani 1 1 d . U . . .
H11' H 0.1185 0.7290 0.3127 0.088 Uiso 1 1 calc R . . . .
C12' C 0.1538(4) 0.6026(3) 0.36717(17) 0.0798(14) Uani 1 1 d . . . . .
H12' H 0.1277 0.6012 0.3377 0.096 Uiso 1 1 calc R . . . .
C13' C 0.1033(4) 0.6499(3) 0.46842(16) 0.0719(13) Uani 1 1 d . . . . .
H13' H 0.0488 0.6107 0.4672 0.086 Uiso 1 1 calc R . . . .
C14' C 0.0336(4) 0.7201(3) 0.47532(17) 0.0781(14) Uani 1 1 d . . . . .
H14' H -0.0496 0.7093 0.4951 0.094 Uiso 1 1 calc R . . . .
C15' C 0.1395(4) 0.7234(3) 0.50789(18) 0.0797(14) Uani 1 1 d . . . . .
C16' C 0.1513(4) 0.6424(3) 0.51851(17) 0.0802(15) Uani 1 1 d . . . . .
H16' H 0.0856 0.6196 0.5453 0.096 Uiso 1 1 calc R . . . .
C17' C 0.2577(4) 0.7603(3) 0.47409(17) 0.0789(14) Uani 1 1 d . . . . .
H17' H 0.2565 0.8123 0.4726 0.095 Uiso 1 1 calc R . . . .
C18' C 0.3742(5) 0.7246(4) 0.49483(19) 0.0917(18) Uani 1 1 d . . . . .
H18' H 0.4472 0.7520 0.4901 0.110 Uiso 1 1 calc R . . . .
C19' C 0.3759(5) 0.6560(4) 0.5194(2) 0.0885(17) Uani 1 1 d . . . . .
H19' H 0.4512 0.6369 0.5314 0.106 Uiso 1 1 calc R . . . .
C20' C -0.0874(5) 0.8225(4) 0.4254(2) 0.0842(15) Uani 1 1 d . . . . .
C21' C -0.1144(7) 0.8774(5) 0.4457(3) 0.139(3) Uani 1 1 d . . . . .
H21' H -0.0585 0.8893 0.4646 0.167 Uiso 1 1 calc R . . . .
C22' C -0.2301(9) 0.9176(6) 0.4379(4) 0.166(4) Uani 1 1 d . . . . .
H22' H -0.2507 0.9559 0.4519 0.199 Uiso 1 1 calc R . . . .
C23' C -0.3087(8) 0.9004(6) 0.4104(4) 0.149(4) Uani 1 1 d . . . . .
H23' H -0.3833 0.9275 0.4052 0.178 Uiso 1 1 calc R . . . .
C24' C -0.2835(7) 0.8457(5) 0.3904(3) 0.131(3) Uani 1 1 d . . . . .
H24' H -0.3401 0.8341 0.3716 0.157 Uiso 1 1 calc R . . . .
C25' C -0.1723(5) 0.8063(4) 0.3976(2) 0.1039(19) Uani 1 1 d . . . . .
H25' H -0.1540 0.7680 0.3835 0.125 Uiso 1 1 calc R . . . .
C26' C 0.2858(4) 0.5341(3) 0.55117(16) 0.0780(14) Uani 1 1 d . . . . .
C27' C 0.1813(5) 0.4894(4) 0.5688(2) 0.107(2) Uani 1 1 d . . . . .
H27' H 0.1002 0.5093 0.5649 0.129 Uiso 1 1 calc R . . . .
C28' C 0.1943(6) 0.4161(4) 0.5921(2) 0.111(2) Uani 1 1 d . . . . .
H28' H 0.1222 0.3880 0.6049 0.133 Uiso 1 1 calc R . . . .
C29' C 0.3124(5) 0.3845(4) 0.5966(2) 0.0929(17) Uani 1 1 d . . . . .
H29' H 0.3214 0.3350 0.6119 0.111 Uiso 1 1 calc R . . . .
C30' C 0.4159(5) 0.4270(4) 0.5782(2) 0.1004(19) Uani 1 1 d . . . . .
H30' H 0.4967 0.4063 0.5815 0.120 Uiso 1 1 calc R . . . .
C31' C 0.4039(5) 0.5010(4) 0.5544(2) 0.0960(18) Uani 1 1 d . . . . .
H31' H 0.4765 0.5283 0.5407 0.115 Uiso 1 1 calc R . . . .
C32' C 0.1993(5) 0.4132(3) 0.41452(19) 0.0785(14) Uani 1 1 d . . . . .
C33' C 0.2475(4) 0.4042(3) 0.45824(19) 0.0797(14) Uani 1 1 d . . . . .
H33' H 0.2493 0.4438 0.4711 0.096 Uiso 1 1 calc R . . . .
C34' C 0.2926(5) 0.3376(4) 0.4829(2) 0.0891(16) Uani 1 1 d . . . . .
H34' H 0.3257 0.3328 0.5121 0.107 Uiso 1 1 calc R . . . .
C35' C 0.2900(5) 0.2781(4) 0.4653(3) 0.0956(17) Uani 1 1 d . . . . .
H35' H 0.3223 0.2332 0.4819 0.115 Uiso 1 1 calc R . . . .
C36' C 0.2389(6) 0.2860(4) 0.4227(3) 0.1018(19) Uani 1 1 d . . . . .
H36' H 0.2355 0.2457 0.4107 0.122 Uiso 1 1 calc R . . . .
C37' C 0.1916(6) 0.3532(4) 0.3967(2) 0.0963(17) Uani 1 1 d . . . . .
H37' H 0.1558 0.3576 0.3681 0.116 Uiso 1 1 calc R . . . .


_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
Br1" C4" 1.894(4) . ?
O1" N1" 1.212(4) . ?
O2" N1" 1.222(4) . ?
O3" N2" 1.216(7) . ?
O3"A N2" 1.181(14) . ?
O4" N2" 1.203(6) . ?
O4"A N2" 1.261(13) . ?
N1" C10" 1.515(5) . ?
N2" C15" 1.485(5) . ?
N3" C1" 1.414(5) . ?
N3" C7" 1.388(5) . ?
N3" C11" 1.463(5) . ?
N4" C11" 1.461(5) . ?
N4" C14" 1.443(5) . ?
N4" C20" 1.432(5) . ?
N5" C16" 1.440(5) . ?
N5" C19" 1.385(5) . ?
N5" C26" 1.422(5) . ?
N6" N7" 1.372(5) . ?
N6" C12" 1.261(5) . ?
N7" H7" 0.8600 . ?
N7" C32" 1.398(6) . ?
C1" C2" 1.392(6) . ?
C1" C6" 1.396(6) . ?
C2" H2" 0.9300 . ?
C2" C3" 1.381(6) . ?
C3" H3" 0.9300 . ?
C3" C4" 1.386(6) . ?
C4" C5" 1.373(6) . ?
C5" H5" 0.9300 . ?
C5" C6" 1.364(6) . ?
C6" H6" 0.9300 . ?
C7" H7"A 0.9300 . ?
C7" C8" 1.329(6) . ?
C8" C9" 1.519(5) . ?
C8" C12" 1.440(5) . ?
C9" H9" 0.9800 . ?
C9" C10" 1.545(5) . ?
C9" C13" 1.534(5) . ?
C10" C11" 1.532(5) . ?
C10" C17" 1.560(5) . ?
C11" H11" 0.9800 . ?
C12" H12" 0.9300 . ?
C13" H13" 0.9800 . ?
C13" C14" 1.545(5) . ?
C13" C16" 1.557(5) . ?
C14" H14" 0.9800 . ?
C14" C15" 1.562(6) . ?
C15" C16" 1.530(5) . ?
C15" C17" 1.538(5) . ?
C16" H16" 0.9800 . ?
C17" H17" 0.9800 . ?
C17" C18" 1.497(6) . ?
C18" H18" 0.9300 . ?
C18" C19" 1.338(6) . ?
C19" H19" 0.9300 . ?
C20" C21" 1.374(7) . ?
C20" C25" 1.367(7) . ?
C21" H21" 0.9300 . ?
C21" C22" 1.366(9) . ?
C22" H22" 0.9300 . ?
C22" C23" 1.355(13) . ?
C23" H23" 0.9300 . ?
C23" C24" 1.359(13) . ?
C24" H24" 0.9300 . ?
C24" C25" 1.389(9) . ?
C25" H25" 0.9300 . ?
C26" C27" 1.355(7) . ?
C26" C31" 1.381(6) . ?
C27" H27" 0.9300 . ?
C27" C28" 1.372(9) . ?
C28" H28" 0.9300 . ?
C28" C29" 1.335(10) . ?
C29" H29" 0.9300 . ?
C29" C30" 1.339(9) . ?
C30" H30" 0.9300 . ?
C30" C31" 1.379(8) . ?
C31" H31" 0.9300 . ?
C32" C33" 1.373(7) . ?
C32" C37" 1.385(7) . ?
C33" H33" 0.9300 . ?
C33" C34" 1.365(8) . ?
C34" H34" 0.9300 . ?
C34" C35" 1.366(9) . ?
C35" H35" 0.9300 . ?
C35" C36" 1.344(10) . ?
C36" H36" 0.9300 . ?
C36" C37" 1.378(10) . ?
C37" H37" 0.9300 . ?
Br1 C4 1.901(4) . ?
O1 N1 1.215(4) . ?
O2 N1 1.222(4) . ?
O3 N2 1.210(4) . ?
O4 N2 1.216(4) . ?
N1 C8 1.524(5) . ?
N2 C15 1.512(4) . ?
N3 C1 1.423(5) . ?
N3 C7 1.468(4) . ?
N3 C11 1.386(5) . ?
N4 C7 1.466(5) . ?
N4 C14 1.439(4) . ?
N4 C20 1.438(5) . ?
N5 C16 1.445(4) . ?
N5 C19 1.382(5) . ?
N5 C26 1.410(5) . ?
N6 N7 1.368(4) . ?
N6 C12 1.260(5) . ?
N7 H7 0.8600 . ?
N7 C32 1.400(5) . ?
C1 C2 1.389(6) . ?
C1 C6 1.395(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(6) . ?
C4 C5 1.372(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(6) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9800 . ?
C7 C8 1.536(5) . ?
C8 C9 1.532(5) . ?
C8 C17 1.562(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.512(5) . ?
C9 C13 1.546(5) . ?
C10 C11 1.332(5) . ?
C10 C12 1.452(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 0.9800 . ?
C13 C14 1.553(5) . ?
C13 C16 1.560(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.566(5) . ?
C15 C16 1.539(5) . ?
C15 C17 1.525(5) . ?
C16 H16 0.9800 . ?
C17 H17 0.9800 . ?
C17 C18 1.512(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.327(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(6) . ?
C20 C25 1.370(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.349(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.354(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(6) . ?
C26 C31 1.385(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.344(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.370(6) . ?
C32 C37 1.386(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.363(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.359(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(7) . ?
C37 H37 0.9300 . ?
Br1' C4' 1.904(5) . ?
O1' N1' 1.215(6) . ?
O2' N1' 1.208(6) . ?
O3' N2' 1.194(7) . ?
O4' N2' 1.200(7) . ?
N1' C8' 1.520(6) . ?
N2' C15' 1.482(7) . ?
N3' C1' 1.422(6) . ?
N3' C7' 1.461(6) . ?
N3' C11' 1.379(6) . ?
N4' C7' 1.438(6) . ?
N4' C14' 1.433(6) . ?
N4' C20' 1.424(6) . ?
N5' C16' 1.451(6) . ?
N5' C19' 1.385(7) . ?
N5' C26' 1.404(7) . ?
N6' N7' 1.381(6) . ?
N6' C12' 1.281(6) . ?
N7' H7' 0.8600 . ?
N7' C32' 1.389(7) . ?
C1' C2' 1.379(8) . ?
C1' C6' 1.363(7) . ?
C2' H2' 0.9300 . ?
C2' C3' 1.385(8) . ?
C3' H3' 0.9300 . ?
C3' C4' 1.371(8) . ?
C4' C5' 1.334(8) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.396(8) . ?
C6' H6' 0.9300 . ?
C7' H7'A 0.9800 . ?
C7' C8' 1.535(6) . ?
C8' C9' 1.529(7) . ?
C8' C17' 1.544(7) . ?
C9' H9' 0.9800 . ?
C9' C10' 1.515(6) . ?
C9' C13' 1.555(6) . ?
C10' C11' 1.345(7) . ?
C10' C12' 1.438(7) . ?
C11' H11' 0.9300 . ?
C12' H12' 0.9300 . ?
C13' H13' 0.9800 . ?
C13' C14' 1.544(7) . ?
C13' C16' 1.552(6) . ?
C14' H14' 0.9800 . ?
C14' C15' 1.568(6) . ?
C15' C16' 1.492(8) . ?
C15' C17' 1.544(7) . ?
C16' H16' 0.9800 . ?
C17' H17' 0.9800 . ?
C17' C18' 1.494(6) . ?
C18' H18' 0.9300 . ?
C18' C19' 1.303(8) . ?
C19' H19' 0.9300 . ?
C20' C21' 1.335(9) . ?
C20' C25' 1.378(8) . ?
C21' H21' 0.9300 . ?
C21' C22' 1.425(10) . ?
C22' H22' 0.9300 . ?
C22' C23' 1.331(13) . ?
C23' H23' 0.9300 . ?
C23' C24' 1.323(12) . ?
C24' H24' 0.9300 . ?
C24' C25' 1.374(9) . ?
C25' H25' 0.9300 . ?
C26' C27' 1.385(8) . ?
C26' C31' 1.377(7) . ?
C27' H27' 0.9300 . ?
C27' C28' 1.380(8) . ?
C28' H28' 0.9300 . ?
C28' C29' 1.369(8) . ?
C29' H29' 0.9300 . ?
C29' C30' 1.356(8) . ?
C30' H30' 0.9300 . ?
C30' C31' 1.394(9) . ?
C31' H31' 0.9300 . ?
C32' C33' 1.378(7) . ?
C32' C37' 1.386(8) . ?
C33' H33' 0.9300 . ?
C33' C34' 1.367(7) . ?
C34' H34' 0.9300 . ?
C34' C35' 1.367(8) . ?
C35' H35' 0.9300 . ?
C35' C36' 1.367(9) . ?
C36' H36' 0.9300 . ?
C36' C37' 1.396(9) . ?
C37' H37' 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
O1" N1" O2" 123.6(4) . . ?
O1" N1" C10" 120.0(3) . . ?
O2" N1" C10" 116.4(3) . . ?
O3" N2" C15" 119.6(5) . . ?
O3"A N2" O4"A 110.9(14) . . ?
O3"A N2" C15" 123.5(13) . . ?
O4" N2" O3" 121.8(6) . . ?
O4" N2" C15" 116.9(4) . . ?
O4"A N2" C15" 116.1(7) . . ?
C1" N3" C11" 122.2(3) . . ?
C7" N3" C1" 121.4(3) . . ?
C7" N3" C11" 116.4(3) . . ?
C14" N4" C11" 115.2(3) . . ?
C20" N4" C11" 118.7(3) . . ?
C20" N4" C14" 115.0(3) . . ?
C19" N5" C16" 117.5(3) . . ?
C19" N5" C26" 122.3(4) . . ?
C26" N5" C16" 119.7(3) . . ?
C12" N6" N7" 117.1(4) . . ?
N6" N7" H7" 120.5 . . ?
N6" N7" C32" 118.9(4) . . ?
C32" N7" H7" 120.5 . . ?
C2" C1" N3" 121.9(4) . . ?
C2" C1" C6" 117.9(4) . . ?
C6" C1" N3" 120.2(4) . . ?
C1" C2" H2" 119.3 . . ?
C3" C2" C1" 121.3(4) . . ?
C3" C2" H2" 119.3 . . ?
C2" C3" H3" 120.4 . . ?
C2" C3" C4" 119.3(4) . . ?
C4" C3" H3" 120.4 . . ?
C3" C4" Br1" 119.9(3) . . ?
C5" C4" Br1" 120.3(3) . . ?
C5" C4" C3" 119.8(4) . . ?
C4" C5" H5" 119.5 . . ?
C6" C5" C4" 120.9(4) . . ?
C6" C5" H5" 119.5 . . ?
C1" C6" H6" 119.7 . . ?
C5" C6" C1" 120.7(4) . . ?
C5" C6" H6" 119.7 . . ?
N3" C7" H7"A 117.8 . . ?
C8" C7" N3" 124.3(4) . . ?
C8" C7" H7"A 117.8 . . ?
C7" C8" C9" 121.4(3) . . ?
C7" C8" C12" 120.8(4) . . ?
C12" C8" C9" 117.8(4) . . ?
C8" C9" H9" 109.6 . . ?
C8" C9" C10" 110.1(3) . . ?
C8" C9" C13" 112.2(3) . . ?
C10" C9" H9" 109.6 . . ?
C13" C9" H9" 109.6 . . ?
C13" C9" C10" 105.6(3) . . ?
N1" C10" C9" 112.2(3) . . ?
N1" C10" C11" 107.6(3) . . ?
N1" C10" C17" 107.0(3) . . ?
C9" C10" C17" 110.9(3) . . ?
C11" C10" C9" 108.7(3) . . ?
C11" C10" C17" 110.5(3) . . ?
N3" C11" C10" 108.9(3) . . ?
N3" C11" H11" 109.5 . . ?
N4" C11" N3" 112.4(3) . . ?
N4" C11" C10" 107.0(3) . . ?
N4" C11" H11" 109.5 . . ?
C10" C11" H11" 109.5 . . ?
N6" C12" C8" 121.6(4) . . ?
N6" C12" H12" 119.2 . . ?
C8" C12" H12" 119.2 . . ?
C9" C13" H13" 115.1 . . ?
C9" C13" C14" 108.9(3) . . ?
C9" C13" C16" 112.0(3) . . ?
C14" C13" H13" 115.1 . . ?
C14" C13" C16" 87.2(3) . . ?
C16" C13" H13" 115.1 . . ?
N4" C14" C13" 116.9(3) . . ?
N4" C14" H14" 111.1 . . ?
N4" C14" C15" 118.9(3) . . ?
C13" C14" H14" 111.1 . . ?
C13" C14" C15" 85.2(3) . . ?
C15" C14" H14" 111.1 . . ?
N2" C15" C14" 118.6(3) . . ?
N2" C15" C16" 116.8(3) . . ?
N2" C15" C17" 111.5(3) . . ?
C16" C15" C14" 87.5(3) . . ?
C16" C15" C17" 110.1(3) . . ?
C17" C15" C14" 110.1(3) . . ?
N5" C16" C13" 121.9(3) . . ?
N5" C16" C15" 118.4(3) . . ?
N5" C16" H16" 109.5 . . ?
C13" C16" H16" 109.5 . . ?
C15" C16" C13" 85.8(3) . . ?
C15" C16" H16" 109.5 . . ?
C10" C17" H17" 109.9 . . ?
C15" C17" C10" 104.9(3) . . ?
C15" C17" H17" 109.9 . . ?
C18" C17" C10" 111.9(3) . . ?
C18" C17" C15" 110.4(3) . . ?
C18" C17" H17" 109.9 . . ?
C17" C18" H18" 119.1 . . ?
C19" C18" C17" 121.9(4) . . ?
C19" C18" H18" 119.1 . . ?
N5" C19" H19" 117.8 . . ?
C18" C19" N5" 124.3(4) . . ?
C18" C19" H19" 117.8 . . ?
C21" C20" N4" 121.8(4) . . ?
C25" C20" N4" 118.5(5) . . ?
C25" C20" C21" 119.7(5) . . ?
C20" C21" H21" 120.0 . . ?
C22" C21" C20" 120.1(7) . . ?
C22" C21" H21" 120.0 . . ?
C21" C22" H22" 119.7 . . ?
C23" C22" C21" 120.5(8) . . ?
C23" C22" H22" 119.7 . . ?
C22" C23" H23" 119.9 . . ?
C22" C23" C24" 120.1(7) . . ?
C24" C23" H23" 119.9 . . ?
C23" C24" H24" 120.0 . . ?
C23" C24" C25" 120.1(8) . . ?
C25" C24" H24" 120.0 . . ?
C20" C25" C24" 119.5(7) . . ?
C20" C25" H25" 120.3 . . ?
C24" C25" H25" 120.3 . . ?
C27" C26" N5" 122.6(4) . . ?
C27" C26" C31" 117.6(5) . . ?
C31" C26" N5" 119.7(4) . . ?
C26" C27" H27" 119.9 . . ?
C26" C27" C28" 120.3(6) . . ?
C28" C27" H27" 119.9 . . ?
C27" C28" H28" 118.8 . . ?
C29" C28" C27" 122.4(7) . . ?
C29" C28" H28" 118.8 . . ?
C28" C29" H29" 121.0 . . ?
C28" C29" C30" 118.1(6) . . ?
C30" C29" H29" 121.0 . . ?
C29" C30" H30" 119.3 . . ?
C29" C30" C31" 121.5(6) . . ?
C31" C30" H30" 119.3 . . ?
C26" C31" H31" 120.0 . . ?
C30" C31" C26" 120.1(6) . . ?
C30" C31" H31" 120.0 . . ?
C33" C32" N7" 122.3(4) . . ?
C33" C32" C37" 119.7(6) . . ?
C37" C32" N7" 118.0(5) . . ?
C32" C33" H33" 120.6 . . ?
C34" C33" C32" 118.9(5) . . ?
C34" C33" H33" 120.6 . . ?
C33" C34" H34" 119.2 . . ?
C33" C34" C35" 121.6(7) . . ?
C35" C34" H34" 119.2 . . ?
C34" C35" H35" 120.1 . . ?
C36" C35" C34" 119.7(7) . . ?
C36" C35" H35" 120.1 . . ?
C35" C36" H36" 119.8 . . ?
C35" C36" C37" 120.5(7) . . ?
C37" C36" H36" 119.8 . . ?
C32" C37" H37" 120.2 . . ?
C36" C37" C32" 119.6(7) . . ?
C36" C37" H37" 120.2 . . ?
O1 N1 O2 124.7(3) . . ?
O1 N1 C8 119.0(3) . . ?
O2 N1 C8 116.2(3) . . ?
O3 N2 O4 124.3(3) . . ?
O3 N2 C15 116.8(3) . . ?
O4 N2 C15 118.9(3) . . ?
C1 N3 C7 121.2(3) . . ?
C11 N3 C1 121.2(3) . . ?
C11 N3 C7 116.0(3) . . ?
C14 N4 C7 115.6(3) . . ?
C20 N4 C7 115.7(3) . . ?
C20 N4 C14 118.6(3) . . ?
C19 N5 C16 117.6(3) . . ?
C19 N5 C26 122.6(3) . . ?
C26 N5 C16 119.7(3) . . ?
C12 N6 N7 116.7(3) . . ?
N6 N7 H7 120.6 . . ?
N6 N7 C32 118.8(3) . . ?
C32 N7 H7 120.6 . . ?
C2 C1 N3 121.2(4) . . ?
C2 C1 C6 118.0(4) . . ?
C6 C1 N3 120.8(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 Br1 119.8(4) . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 Br1 119.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 C8 109.0(3) . . ?
N4 C7 N3 113.0(3) . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 C8 106.3(3) . . ?
C8 C7 H7A 109.5 . . ?
N1 C8 C7 106.8(3) . . ?
N1 C8 C9 112.8(3) . . ?
N1 C8 C17 106.5(3) . . ?
C7 C8 C17 110.6(3) . . ?
C9 C8 C7 108.6(3) . . ?
C9 C8 C17 111.5(3) . . ?
C8 C9 H9 109.3 . . ?
C8 C9 C13 105.6(3) . . ?
C10 C9 C8 110.4(3) . . ?
C10 C9 H9 109.3 . . ?
C10 C9 C13 112.7(3) . . ?
C13 C9 H9 109.3 . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 C12 120.6(3) . . ?
C12 C10 C9 117.8(3) . . ?
N3 C11 H11 117.9 . . ?
C10 C11 N3 124.3(3) . . ?
C10 C11 H11 117.9 . . ?
N6 C12 C10 120.9(3) . . ?
N6 C12 H12 119.5 . . ?
C10 C12 H12 119.5 . . ?
C9 C13 H13 115.5 . . ?
C9 C13 C14 108.5(3) . . ?
C9 C13 C16 111.2(3) . . ?
C14 C13 H13 115.5 . . ?
C14 C13 C16 87.1(2) . . ?
C16 C13 H13 115.5 . . ?
N4 C14 C13 116.0(3) . . ?
N4 C14 H14 111.2 . . ?
N4 C14 C15 119.5(3) . . ?
C13 C14 H14 111.2 . . ?
C13 C14 C15 85.3(3) . . ?
C15 C14 H14 111.2 . . ?
N2 C15 C14 117.5(3) . . ?
N2 C15 C16 115.5(3) . . ?
N2 C15 C17 112.9(3) . . ?
C16 C15 C14 87.4(2) . . ?
C17 C15 C14 110.2(3) . . ?
C17 C15 C16 110.8(3) . . ?
N5 C16 C13 122.2(3) . . ?
N5 C16 C15 117.5(3) . . ?
N5 C16 H16 109.7 . . ?
C13 C16 H16 109.7 . . ?
C15 C16 C13 86.0(3) . . ?
C15 C16 H16 109.7 . . ?
C8 C17 H17 110.2 . . ?
C15 C17 C8 104.8(3) . . ?
C15 C17 H17 110.2 . . ?
C18 C17 C8 111.0(3) . . ?
C18 C17 C15 110.3(3) . . ?
C18 C17 H17 110.2 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
N5 C19 H19 117.4 . . ?
C18 C19 N5 125.2(4) . . ?
C18 C19 H19 117.4 . . ?
C21 C20 N4 122.2(4) . . ?
C25 C20 N4 118.3(4) . . ?
C25 C20 C21 119.5(4) . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(5) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(6) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.0(5) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 N5 122.1(4) . . ?
C27 C26 C31 117.8(4) . . ?
C31 C26 N5 120.0(3) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 118.6 . . ?
C29 C28 C27 122.8(5) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 H29 121.0 . . ?
C28 C29 C30 118.0(5) . . ?
C30 C29 H29 121.0 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(5) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 N7 122.5(4) . . ?
C33 C32 C37 119.6(4) . . ?
C37 C32 N7 117.9(4) . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.4(5) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.9(5) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.7(6) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.1(5) . . ?
C37 C36 H36 119.5 . . ?
C32 C37 H37 120.3 . . ?
C36 C37 C32 119.3(5) . . ?
C36 C37 H37 120.3 . . ?
O1' N1' C8' 118.1(5) . . ?
O2' N1' O1' 125.1(5) . . ?
O2' N1' C8' 116.8(5) . . ?
O3' N2' O4' 124.3(6) . . ?
O3' N2' C15' 119.1(7) . . ?
O4' N2' C15' 116.4(6) . . ?
C1' N3' C7' 120.8(4) . . ?
C11' N3' C1' 122.7(4) . . ?
C11' N3' C7' 115.9(4) . . ?
C14' N4' C7' 117.7(4) . . ?
C20' N4' C7' 119.3(4) . . ?
C20' N4' C14' 121.1(4) . . ?
C19' N5' C16' 116.7(5) . . ?
C19' N5' C26' 122.2(4) . . ?
C26' N5' C16' 120.9(4) . . ?
C12' N6' N7' 116.0(5) . . ?
N6' N7' H7' 120.5 . . ?
N6' N7' C32' 119.0(5) . . ?
C32' N7' H7' 120.5 . . ?
C2' C1' N3' 120.6(5) . . ?
C6' C1' N3' 121.0(5) . . ?
C6' C1' C2' 118.3(5) . . ?
C1' C2' H2' 119.5 . . ?
C1' C2' C3' 120.9(6) . . ?
C3' C2' H2' 119.5 . . ?
C2' C3' H3' 120.4 . . ?
C4' C3' C2' 119.3(6) . . ?
C4' C3' H3' 120.4 . . ?
C3' C4' Br1' 119.9(5) . . ?
C5' C4' Br1' 119.7(5) . . ?
C5' C4' C3' 120.4(6) . . ?
C4' C5' H5' 119.7 . . ?
C4' C5' C6' 120.6(6) . . ?
C6' C5' H5' 119.7 . . ?
C1' C6' C5' 120.4(6) . . ?
C1' C6' H6' 119.8 . . ?
C5' C6' H6' 119.8 . . ?
N3' C7' H7'A 109.8 . . ?
N3' C7' C8' 110.0(4) . . ?
N4' C7' N3' 111.9(4) . . ?
N4' C7' H7'A 109.8 . . ?
N4' C7' C8' 105.6(4) . . ?
C8' C7' H7'A 109.8 . . ?
N1' C8' C7' 106.1(4) . . ?
N1' C8' C9' 113.0(4) . . ?
N1' C8' C17' 108.0(4) . . ?
C7' C8' C17' 109.0(4) . . ?
C9' C8' C7' 107.7(4) . . ?
C9' C8' C17' 112.8(4) . . ?
C8' C9' H9' 109.2 . . ?
C8' C9' C13' 106.4(4) . . ?
C10' C9' C8' 111.1(4) . . ?
C10' C9' H9' 109.2 . . ?
C10' C9' C13' 111.8(4) . . ?
C13' C9' H9' 109.2 . . ?
C11' C10' C9' 121.9(5) . . ?
C11' C10' C12' 118.8(5) . . ?
C12' C10' C9' 119.3(4) . . ?
N3' C11' H11' 118.4 . . ?
C10' C11' N3' 123.1(5) . . ?
C10' C11' H11' 118.4 . . ?
N6' C12' C10' 121.5(5) . . ?
N6' C12' H12' 119.3 . . ?
C10' C12' H12' 119.3 . . ?
C9' C13' H13' 115.8 . . ?
C14' C13' C9' 106.7(4) . . ?
C14' C13' H13' 115.8 . . ?
C14' C13' C16' 86.5(4) . . ?
C16' C13' C9' 112.3(4) . . ?
C16' C13' H13' 115.8 . . ?
N4' C14' C13' 116.4(4) . . ?
N4' C14' H14' 111.5 . . ?
N4' C14' C15' 118.4(5) . . ?
C13' C14' H14' 111.5 . . ?
C13' C14' C15' 85.2(4) . . ?
C15' C14' H14' 111.5 . . ?
N2' C15' C14' 118.8(4) . . ?
N2' C15' C16' 117.8(5) . . ?
N2' C15' C17' 111.1(5) . . ?
C16' C15' C14' 87.7(4) . . ?
C16' C15' C17' 110.6(4) . . ?
C17' C15' C14' 108.7(4) . . ?
N5' C16' C13' 121.3(4) . . ?
N5' C16' C15' 117.5(4) . . ?
N5' C16' H16' 109.5 . . ?
C13' C16' H16' 109.5 . . ?
C15' C16' C13' 87.6(4) . . ?
C15' C16' H16' 109.5 . . ?
C8' C17' H17' 109.6 . . ?
C15' C17' C8' 105.7(4) . . ?
C15' C17' H17' 109.6 . . ?
C18' C17' C8' 113.7(4) . . ?
C18' C17' C15' 108.6(4) . . ?
C18' C17' H17' 109.6 . . ?
C17' C18' H18' 119.3 . . ?
C19' C18' C17' 121.5(5) . . ?
C19' C18' H18' 119.3 . . ?
N5' C19' H19' 117.5 . . ?
C18' C19' N5' 125.0(5) . . ?
C18' C19' H19' 117.5 . . ?
C21' C20' N4' 123.1(6) . . ?
C21' C20' C25' 119.0(6) . . ?
C25' C20' N4' 117.9(6) . . ?
C20' C21' H21' 120.6 . . ?
C20' C21' C22' 118.9(8) . . ?
C22' C21' H21' 120.6 . . ?
C21' C22' H22' 120.0 . . ?
C23' C22' C21' 119.9(9) . . ?
C23' C22' H22' 120.0 . . ?
C22' C23' H23' 119.1 . . ?
C24' C23' C22' 121.8(8) . . ?
C24' C23' H23' 119.1 . . ?
C23' C24' H24' 120.5 . . ?
C23' C24' C25' 119.0(8) . . ?
C25' C24' H24' 120.5 . . ?
C20' C25' H25' 119.3 . . ?
C24' C25' C20' 121.4(7) . . ?
C24' C25' H25' 119.3 . . ?
C27' C26' N5' 122.4(5) . . ?
C31' C26' N5' 120.6(5) . . ?
C31' C26' C27' 116.9(6) . . ?
C26' C27' H27' 119.2 . . ?
C28' C27' C26' 121.7(5) . . ?
C28' C27' H27' 119.2 . . ?
C27' C28' H28' 119.7 . . ?
C29' C28' C27' 120.6(6) . . ?
C29' C28' H28' 119.7 . . ?
C28' C29' H29' 120.8 . . ?
C30' C29' C28' 118.5(6) . . ?
C30' C29' H29' 120.8 . . ?
C29' C30' H30' 119.3 . . ?
C29' C30' C31' 121.4(6) . . ?
C31' C30' H30' 119.3 . . ?
C26' C31' C30' 120.8(6) . . ?
C26' C31' H31' 119.6 . . ?
C30' C31' H31' 119.6 . . ?
C33' C32' N7' 124.2(6) . . ?
C33' C32' C37' 119.3(6) . . ?
C37' C32' N7' 116.5(5) . . ?
C32' C33' H33' 119.7 . . ?
C34' C33' C32' 120.6(6) . . ?
C34' C33' H33' 119.7 . . ?
C33' C34' H34' 119.4 . . ?
C35' C34' C33' 121.2(6) . . ?
C35' C34' H34' 119.4 . . ?
C34' C35' H35' 120.7 . . ?
C34' C35' C36' 118.5(6) . . ?
C36' C35' H35' 120.7 . . ?
C35' C36' H36' 119.1 . . ?
C35' C36' C37' 121.7(6) . . ?
C37' C36' H36' 119.1 . . ?
C32' C37' C36' 118.6(6) . . ?
C32' C37' H37' 120.7 . . ?
C36' C37' H37' 120.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7" H7" O3" 0.86 2.56 3.350(10) 154.1 1_455
N7" H7" O4"A 0.86 2.50 3.246(14) 146.1 1_455
N7 H7 O4 0.86 2.41 3.203(5) 153.9 1_455

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1" C4" C5" C6" -178.9(4) . . . . ?
O1" N1" C10" C9" -7.2(5) . . . . ?
O1" N1" C10" C11" -126.6(4) . . . . ?
O1" N1" C10" C17" 114.7(4) . . . . ?
O2" N1" C10" C9" 174.6(3) . . . . ?
O2" N1" C10" C11" 55.1(4) . . . . ?
O2" N1" C10" C17" -63.6(4) . . . . ?
O3" N2" C15" C14" -128.5(7) . . . . ?
O3" N2" C15" C16" 128.7(7) . . . . ?
O3" N2" C15" C17" 1.0(8) . . . . ?
O3"A N2" C15" C14" -85.4(13) . . . . ?
O3"A N2" C15" C16" 171.9(12) . . . . ?
O3"A N2" C15" C17" 44.1(13) . . . . ?
O4" N2" C15" C14" 36.6(7) . . . . ?
O4" N2" C15" C16" -66.2(7) . . . . ?
O4" N2" C15" C17" 166.1(6) . . . . ?
O4"A N2" C15" C14" 131.3(8) . . . . ?
O4"A N2" C15" C16" 28.6(9) . . . . ?
O4"A N2" C15" C17" -99.2(8) . . . . ?
N1" C10" C11" N3" 58.9(4) . . . . ?
N1" C10" C11" N4" -179.4(3) . . . . ?
N1" C10" C17" C15" -171.9(3) . . . . ?
N1" C10" C17" C18" -52.2(4) . . . . ?
N2" C15" C16" N5" -86.8(4) . . . . ?
N2" C15" C16" C13" 148.9(4) . . . . ?
N2" C15" C17" C10" -154.0(3) . . . . ?
N2" C15" C17" C18" 85.4(4) . . . . ?
N3" C1" C2" C3" -178.7(4) . . . . ?
N3" C1" C6" C5" 178.5(4) . . . . ?
N3" C7" C8" C9" -5.0(7) . . . . ?
N3" C7" C8" C12" 177.6(4) . . . . ?
N4" C14" C15" N2" 94.3(4) . . . . ?
N4" C14" C15" C16" -146.4(3) . . . . ?
N4" C14" C15" C17" -35.9(5) . . . . ?
N4" C20" C21" C22" -176.7(5) . . . . ?
N4" C20" C25" C24" 175.8(5) . . . . ?
N5" C26" C27" C28" 178.5(7) . . . . ?
N5" C26" C31" C30" -178.2(5) . . . . ?
N6" N7" C32" C33" 6.1(7) . . . . ?
N6" N7" C32" C37" -175.6(6) . . . . ?
N7" N6" C12" C8" -177.9(4) . . . . ?
N7" C32" C33" C34" 179.9(5) . . . . ?
N7" C32" C37" C36" -179.8(8) . . . . ?
C1" N3" C7" C8" 167.2(4) . . . . ?
C1" N3" C11" N4" 108.5(4) . . . . ?
C1" N3" C11" C10" -133.2(4) . . . . ?
C1" C2" C3" C4" 0.7(7) . . . . ?
C2" C1" C6" C5" -1.5(7) . . . . ?
C2" C3" C4" Br1" 178.8(4) . . . . ?
C2" C3" C4" C5" -2.5(7) . . . . ?
C3" C4" C5" C6" 2.4(8) . . . . ?
C4" C5" C6" C1" -0.4(8) . . . . ?
C6" C1" C2" C3" 1.3(7) . . . . ?
C7" N3" C1" C2" 150.2(4) . . . . ?
C7" N3" C1" C6" -29.8(6) . . . . ?
C7" N3" C11" N4" -73.5(4) . . . . ?
C7" N3" C11" C10" 44.8(4) . . . . ?
C7" C8" C9" C10" -14.7(5) . . . . ?
C7" C8" C9" C13" 102.6(5) . . . . ?
C7" C8" C12" N6" 175.2(4) . . . . ?
C8" C9" C10" N1" -71.6(4) . . . . ?
C8" C9" C10" C11" 47.2(4) . . . . ?
C8" C9" C10" C17" 168.8(3) . . . . ?
C8" C9" C13" C14" -95.5(4) . . . . ?
C8" C9" C13" C16" 169.7(3) . . . . ?
C9" C8" C12" N6" -2.2(6) . . . . ?
C9" C10" C11" N3" -62.8(4) . . . . ?
C9" C10" C11" N4" 58.9(4) . . . . ?
C9" C10" C17" C15" -49.2(4) . . . . ?
C9" C10" C17" C18" 70.4(4) . . . . ?
C9" C13" C14" N4" 35.4(4) . . . . ?
C9" C13" C14" C15" -84.7(3) . . . . ?
C9" C13" C16" N5" -40.0(5) . . . . ?
C9" C13" C16" C15" 81.1(3) . . . . ?
C10" C9" C13" C14" 24.5(4) . . . . ?
C10" C9" C13" C16" -70.3(4) . . . . ?
C10" C17" C18" C19" -86.7(4) . . . . ?
C11" N3" C1" C2" -31.8(6) . . . . ?
C11" N3" C1" C6" 148.1(4) . . . . ?
C11" N3" C7" C8" -10.9(6) . . . . ?
C11" N4" C14" C13" -53.1(4) . . . . ?
C11" N4" C14" C15" 46.9(5) . . . . ?
C11" N4" C20" C21" -58.7(6) . . . . ?
C11" N4" C20" C25" 123.2(5) . . . . ?
C11" C10" C17" C15" 71.3(4) . . . . ?
C11" C10" C17" C18" -169.1(3) . . . . ?
C12" N6" N7" C32" 167.2(4) . . . . ?
C12" C8" C9" C10" 162.7(3) . . . . ?
C12" C8" C9" C13" -80.0(5) . . . . ?
C13" C9" C10" N1" 167.0(3) . . . . ?
C13" C9" C10" C11" -74.2(4) . . . . ?
C13" C9" C10" C17" 47.4(4) . . . . ?
C13" C14" C15" N2" -147.5(4) . . . . ?
C13" C14" C15" C16" -28.2(3) . . . . ?
C13" C14" C15" C17" 82.3(3) . . . . ?
C14" N4" C11" N3" 122.9(3) . . . . ?
C14" N4" C11" C10" 3.4(4) . . . . ?
C14" N4" C20" C21" 83.6(5) . . . . ?
C14" N4" C20" C25" -94.5(5) . . . . ?
C14" C13" C16" N5" -149.3(4) . . . . ?
C14" C13" C16" C15" -28.3(3) . . . . ?
C14" C15" C16" N5" 152.2(3) . . . . ?
C14" C15" C16" C13" 27.9(3) . . . . ?
C14" C15" C17" C10" -20.2(4) . . . . ?
C14" C15" C17" C18" -140.8(3) . . . . ?
C15" C17" C18" C19" 29.6(5) . . . . ?
C16" N5" C19" C18" -5.5(6) . . . . ?
C16" N5" C26" C27" -157.2(6) . . . . ?
C16" N5" C26" C31" 25.9(6) . . . . ?
C16" C13" C14" N4" 147.8(3) . . . . ?
C16" C13" C14" C15" 27.7(3) . . . . ?
C16" C15" C17" C10" 74.7(4) . . . . ?
C16" C15" C17" C18" -45.9(4) . . . . ?
C17" C10" C11" N3" 175.4(3) . . . . ?
C17" C10" C11" N4" -62.9(4) . . . . ?
C17" C15" C16" N5" 41.7(5) . . . . ?
C17" C15" C16" C13" -82.6(3) . . . . ?
C17" C18" C19" N5" -2.5(6) . . . . ?
C19" N5" C16" C13" 88.1(4) . . . . ?
C19" N5" C16" C15" -15.7(5) . . . . ?
C19" N5" C26" C27" 14.3(7) . . . . ?
C19" N5" C26" C31" -162.6(4) . . . . ?
C20" N4" C11" N3" -94.9(4) . . . . ?
C20" N4" C11" C10" 145.6(3) . . . . ?
C20" N4" C14" C13" 163.3(3) . . . . ?
C20" N4" C14" C15" -96.7(4) . . . . ?
C20" C21" C22" C23" 0.0(11) . . . . ?
C21" C20" C25" C24" -2.3(8) . . . . ?
C21" C22" C23" C24" -0.5(12) . . . . ?
C22" C23" C24" C25" -0.5(12) . . . . ?
C23" C24" C25" C20" 1.9(10) . . . . ?
C25" C20" C21" C22" 1.4(8) . . . . ?
C26" N5" C16" C13" -100.0(4) . . . . ?
C26" N5" C16" C15" 156.2(3) . . . . ?
C26" N5" C19" C18" -177.2(4) . . . . ?
C26" C27" C28" C29" 1.4(16) . . . . ?
C27" C26" C31" C30" 4.8(9) . . . . ?
C27" C28" C29" C30" 1.7(16) . . . . ?
C28" C29" C30" C31" -1.4(12) . . . . ?
C29" C30" C31" C26" -1.9(10) . . . . ?
C31" C26" C27" C28" -4.6(12) . . . . ?
C32" C33" C34" C35" -0.2(9) . . . . ?
C33" C32" C37" C36" -1.3(12) . . . . ?
C33" C34" C35" C36" -1.3(12) . . . . ?
C34" C35" C36" C37" 1.5(14) . . . . ?
C35" C36" C37" C32" -0.2(15) . . . . ?
C37" C32" C33" C34" 1.5(9) . . . . ?
Br1 C4 C5 C6 -179.1(4) . . . . ?
O1 N1 C8 C7 126.1(3) . . . . ?
O1 N1 C8 C9 6.9(4) . . . . ?
O1 N1 C8 C17 -115.8(3) . . . . ?
O2 N1 C8 C7 -54.6(4) . . . . ?
O2 N1 C8 C9 -173.8(3) . . . . ?
O2 N1 C8 C17 63.6(4) . . . . ?
O3 N2 C15 C14 -47.0(4) . . . . ?
O3 N2 C15 C16 54.1(4) . . . . ?
O3 N2 C15 C17 -177.0(3) . . . . ?
O4 N2 C15 C14 134.0(4) . . . . ?
O4 N2 C15 C16 -125.0(4) . . . . ?
O4 N2 C15 C17 3.9(5) . . . . ?
N1 C8 C9 C10 70.5(4) . . . . ?
N1 C8 C9 C13 -167.4(3) . . . . ?
N1 C8 C17 C15 172.1(3) . . . . ?
N1 C8 C17 C18 53.1(4) . . . . ?
N2 C15 C16 N5 88.1(4) . . . . ?
N2 C15 C16 C13 -147.4(3) . . . . ?
N2 C15 C17 C8 155.1(3) . . . . ?
N2 C15 C17 C18 -85.5(3) . . . . ?
N3 C1 C2 C3 179.8(4) . . . . ?
N3 C1 C6 C5 179.0(4) . . . . ?
N3 C7 C8 N1 -59.2(3) . . . . ?
N3 C7 C8 C9 62.6(4) . . . . ?
N3 C7 C8 C17 -174.7(3) . . . . ?
N4 C7 C8 N1 178.7(3) . . . . ?
N4 C7 C8 C9 -59.4(3) . . . . ?
N4 C7 C8 C17 63.2(3) . . . . ?
N4 C14 C15 N2 -97.1(4) . . . . ?
N4 C14 C15 C16 145.4(3) . . . . ?
N4 C14 C15 C17 34.2(4) . . . . ?
N4 C20 C21 C22 -179.5(5) . . . . ?
N4 C20 C25 C24 177.1(5) . . . . ?
N5 C26 C27 C28 178.9(5) . . . . ?
N5 C26 C31 C30 -179.5(4) . . . . ?
N6 N7 C32 C33 -11.4(7) . . . . ?
N6 N7 C32 C37 171.1(4) . . . . ?
N7 N6 C12 C10 178.8(3) . . . . ?
N7 C32 C33 C34 -176.8(5) . . . . ?
N7 C32 C37 C36 177.1(5) . . . . ?
C1 N3 C7 N4 -93.0(4) . . . . ?
C1 N3 C7 C8 149.1(3) . . . . ?
C1 N3 C11 C10 178.7(4) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C2 C1 C6 C5 -1.5(7) . . . . ?
C2 C3 C4 Br1 177.9(3) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C5 C6 C1 1.6(8) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
C7 N3 C1 C2 -45.6(5) . . . . ?
C7 N3 C1 C6 134.0(4) . . . . ?
C7 N3 C11 C10 13.0(6) . . . . ?
C7 N4 C14 C13 54.5(4) . . . . ?
C7 N4 C14 C15 -45.3(4) . . . . ?
C7 N4 C20 C21 97.4(5) . . . . ?
C7 N4 C20 C25 -82.2(5) . . . . ?
C7 C8 C9 C10 -47.6(4) . . . . ?
C7 C8 C9 C13 74.5(3) . . . . ?
C7 C8 C17 C15 -72.2(3) . . . . ?
C7 C8 C17 C18 168.8(3) . . . . ?
C8 C9 C10 C11 16.6(5) . . . . ?
C8 C9 C10 C12 -161.0(3) . . . . ?
C8 C9 C13 C14 -23.7(3) . . . . ?
C8 C9 C13 C16 70.5(3) . . . . ?
C8 C17 C18 C19 85.9(4) . . . . ?
C9 C8 C17 C15 48.7(4) . . . . ?
C9 C8 C17 C18 -70.3(4) . . . . ?
C9 C10 C11 N3 2.2(6) . . . . ?
C9 C10 C12 N6 1.7(5) . . . . ?
C9 C13 C14 N4 -36.9(4) . . . . ?
C9 C13 C14 C15 83.7(3) . . . . ?
C9 C13 C16 N5 39.6(4) . . . . ?
C9 C13 C16 C15 -80.5(3) . . . . ?
C10 C9 C13 C14 96.9(3) . . . . ?
C10 C9 C13 C16 -168.9(3) . . . . ?
C11 N3 C1 C2 149.5(4) . . . . ?
C11 N3 C1 C6 -31.0(6) . . . . ?
C11 N3 C7 N4 72.7(4) . . . . ?
C11 N3 C7 C8 -45.3(4) . . . . ?
C11 C10 C12 N6 -175.9(4) . . . . ?
C12 N6 N7 C32 -165.8(4) . . . . ?
C12 C10 C11 N3 179.8(3) . . . . ?
C13 C9 C10 C11 -101.2(4) . . . . ?
C13 C9 C10 C12 81.2(4) . . . . ?
C13 C14 C15 N2 145.6(3) . . . . ?
C13 C14 C15 C16 28.2(2) . . . . ?
C13 C14 C15 C17 -83.1(3) . . . . ?
C14 N4 C7 N3 -123.7(3) . . . . ?
C14 N4 C7 C8 -4.1(4) . . . . ?
C14 N4 C20 C21 -46.5(6) . . . . ?
C14 N4 C20 C25 133.9(4) . . . . ?
C14 C13 C16 N5 148.4(3) . . . . ?
C14 C13 C16 C15 28.3(2) . . . . ?
C14 C15 C16 N5 -152.5(3) . . . . ?
C14 C15 C16 C13 -28.0(2) . . . . ?
C14 C15 C17 C8 21.4(4) . . . . ?
C14 C15 C17 C18 140.9(3) . . . . ?
C15 C17 C18 C19 -29.8(5) . . . . ?
C16 N5 C19 C18 3.7(5) . . . . ?
C16 N5 C26 C27 158.1(4) . . . . ?
C16 N5 C26 C31 -20.9(5) . . . . ?
C16 C13 C14 N4 -148.3(3) . . . . ?
C16 C13 C14 C15 -27.7(2) . . . . ?
C16 C15 C17 C8 -73.7(3) . . . . ?
C16 C15 C17 C18 45.8(4) . . . . ?
C17 C8 C9 C10 -169.7(3) . . . . ?
C17 C8 C9 C13 -47.6(4) . . . . ?
C17 C15 C16 N5 -41.8(4) . . . . ?
C17 C15 C16 C13 82.7(3) . . . . ?
C17 C18 C19 N5 3.8(6) . . . . ?
C19 N5 C16 C13 -87.0(4) . . . . ?
C19 N5 C16 C15 16.5(4) . . . . ?
C19 N5 C26 C27 -17.5(6) . . . . ?
C19 N5 C26 C31 163.6(4) . . . . ?
C20 N4 C7 N3 91.4(4) . . . . ?
C20 N4 C7 C8 -149.1(3) . . . . ?
C20 N4 C14 C13 -161.6(3) . . . . ?
C20 N4 C14 C15 98.6(4) . . . . ?
C20 C21 C22 C23 1.6(9) . . . . ?
C21 C20 C25 C24 -2.5(8) . . . . ?
C21 C22 C23 C24 -0.8(11) . . . . ?
C22 C23 C24 C25 -1.7(10) . . . . ?
C23 C24 C25 C20 3.4(9) . . . . ?
C25 C20 C21 C22 0.0(8) . . . . ?
C26 N5 C16 C13 97.2(4) . . . . ?
C26 N5 C16 C15 -159.3(3) . . . . ?
C26 N5 C19 C18 179.4(3) . . . . ?
C26 C27 C28 C29 1.9(10) . . . . ?
C27 C26 C31 C30 1.5(7) . . . . ?
C27 C28 C29 C30 -0.8(10) . . . . ?
C28 C29 C30 C31 0.1(9) . . . . ?
C29 C30 C31 C26 -0.5(8) . . . . ?
C31 C26 C27 C28 -2.1(8) . . . . ?
C32 C33 C34 C35 0.0(9) . . . . ?
C33 C32 C37 C36 -0.4(8) . . . . ?
C33 C34 C35 C36 -0.8(10) . . . . ?
C34 C35 C36 C37 1.0(11) . . . . ?
C35 C36 C37 C32 -0.4(10) . . . . ?
C37 C32 C33 C34 0.6(8) . . . . ?
Br1' C4' C5' C6' 177.7(5) . . . . ?
O1' N1' C8' C7' -125.2(5) . . . . ?
O1' N1' C8' C9' -7.5(6) . . . . ?
O1' N1' C8' C17' 118.0(5) . . . . ?
O2' N1' C8' C7' 55.7(6) . . . . ?
O2' N1' C8' C9' 173.5(4) . . . . ?
O2' N1' C8' C17' -61.0(6) . . . . ?
O3' N2' C15' C14' 109.8(7) . . . . ?
O3' N2' C15' C16' 6.1(8) . . . . ?
O3' N2' C15' C17' -122.9(6) . . . . ?
O4' N2' C15' C14' -65.7(8) . . . . ?
O4' N2' C15' C16' -169.4(6) . . . . ?
O4' N2' C15' C17' 61.5(7) . . . . ?
N1' C8' C9' C10' -71.5(5) . . . . ?
N1' C8' C9' C13' 166.6(3) . . . . ?
N1' C8' C17' C15' -171.7(4) . . . . ?
N1' C8' C17' C18' -52.6(6) . . . . ?
N2' C15' C16' N5' -87.2(5) . . . . ?
N2' C15' C16' C13' 148.4(4) . . . . ?
N2' C15' C17' C8' -154.4(5) . . . . ?
N2' C15' C17' C18' 83.3(6) . . . . ?
N3' C1' C2' C3' 175.8(5) . . . . ?
N3' C1' C6' C5' -177.3(5) . . . . ?
N3' C7' C8' N1' 58.3(6) . . . . ?
N3' C7' C8' C9' -63.0(5) . . . . ?
N3' C7' C8' C17' 174.4(4) . . . . ?
N4' C7' C8' N1' 179.2(4) . . . . ?
N4' C7' C8' C9' 57.9(5) . . . . ?
N4' C7' C8' C17' -64.7(5) . . . . ?
N4' C14' C15' N2' 94.6(6) . . . . ?
N4' C14' C15' C16' -144.7(4) . . . . ?
N4' C14' C15' C17' -33.7(7) . . . . ?
N4' C20' C21' C22' -179.1(7) . . . . ?
N4' C20' C25' C24' 179.3(6) . . . . ?
N5' C26' C27' C28' -177.7(6) . . . . ?
N5' C26' C31' C30' 177.4(5) . . . . ?
N6' N7' C32' C33' 8.0(8) . . . . ?
N6' N7' C32' C37' -171.8(5) . . . . ?
N7' N6' C12' C10' 177.9(4) . . . . ?
N7' C32' C33' C34' -176.9(5) . . . . ?
N7' C32' C37' C36' 176.8(5) . . . . ?
C1' N3' C7' N4' 118.6(5) . . . . ?
C1' N3' C7' C8' -124.4(5) . . . . ?
C1' N3' C11' C10' 158.6(4) . . . . ?
C1' C2' C3' C4' 1.2(10) . . . . ?
C2' C1' C6' C5' 1.3(9) . . . . ?
C2' C3' C4' Br1' -179.3(5) . . . . ?
C2' C3' C4' C5' 2.2(10) . . . . ?
C3' C4' C5' C6' -3.7(10) . . . . ?
C4' C5' C6' C1' 2.0(10) . . . . ?
C6' C1' C2' C3' -2.8(9) . . . . ?
C7' N3' C1' C2' -34.5(6) . . . . ?
C7' N3' C1' C6' 144.1(5) . . . . ?
C7' N3' C11' C10' -12.6(6) . . . . ?
C7' N4' C14' C13' -54.5(6) . . . . ?
C7' N4' C14' C15' 44.8(7) . . . . ?
C7' N4' C20' C21' -83.7(8) . . . . ?
C7' N4' C20' C25' 97.3(7) . . . . ?
C7' C8' C9' C10' 45.4(5) . . . . ?
C7' C8' C9' C13' -76.6(4) . . . . ?
C7' C8' C17' C15' 73.4(5) . . . . ?
C7' C8' C17' C18' -167.5(5) . . . . ?
C8' C9' C10' C11' -13.6(6) . . . . ?
C8' C9' C10' C12' 167.7(4) . . . . ?
C8' C9' C13' C14' 27.3(5) . . . . ?
C8' C9' C13' C16' -65.8(5) . . . . ?
C8' C17' C18' C19' -86.1(7) . . . . ?
C9' C8' C17' C15' -46.1(5) . . . . ?
C9' C8' C17' C18' 73.0(5) . . . . ?
C9' C10' C11' N3' -4.8(7) . . . . ?
C9' C10' C12' N6' 0.3(7) . . . . ?
C9' C13' C14' N4' 33.2(5) . . . . ?
C9' C13' C14' C15' -86.2(4) . . . . ?
C9' C13' C16' N5' -41.8(7) . . . . ?
C9' C13' C16' C15' 79.3(5) . . . . ?
C10' C9' C13' C14' -94.2(5) . . . . ?
C10' C9' C13' C16' 172.7(5) . . . . ?
C11' N3' C1' C2' 154.7(5) . . . . ?
C11' N3' C1' C6' -26.7(7) . . . . ?
C11' N3' C7' N4' -70.0(5) . . . . ?
C11' N3' C7' C8' 47.0(5) . . . . ?
C11' C10' C12' N6' -178.5(4) . . . . ?
C12' N6' N7' C32' 169.9(4) . . . . ?
C12' C10' C11' N3' 173.9(4) . . . . ?
C13' C9' C10' C11' 105.1(5) . . . . ?
C13' C9' C10' C12' -73.6(6) . . . . ?
C13' C14' C15' N2' -147.8(5) . . . . ?
C13' C14' C15' C16' -27.1(3) . . . . ?
C13' C14' C15' C17' 83.8(5) . . . . ?
C14' N4' C7' N3' 125.1(5) . . . . ?
C14' N4' C7' C8' 5.5(6) . . . . ?
C14' N4' C20' C21' 80.3(9) . . . . ?
C14' N4' C20' C25' -98.8(6) . . . . ?
C14' C13' C16' N5' -148.4(5) . . . . ?
C14' C13' C16' C15' -27.4(3) . . . . ?
C14' C15' C16' N5' 151.2(4) . . . . ?
C14' C15' C16' C13' 26.9(3) . . . . ?
C14' C15' C17' C8' -21.8(6) . . . . ?
C14' C15' C17' C18' -144.2(5) . . . . ?
C15' C17' C18' C19' 31.2(8) . . . . ?
C16' N5' C19' C18' -11.5(8) . . . . ?
C16' N5' C26' C27' -7.0(8) . . . . ?
C16' N5' C26' C31' 170.3(5) . . . . ?
C16' C13' C14' N4' 145.5(4) . . . . ?
C16' C13' C14' C15' 26.0(3) . . . . ?
C16' C15' C17' C8' 72.8(5) . . . . ?
C16' C15' C17' C18' -49.5(6) . . . . ?
C17' C8' C9' C10' 165.7(4) . . . . ?
C17' C8' C9' C13' 43.7(5) . . . . ?
C17' C15' C16' N5' 42.1(6) . . . . ?
C17' C15' C16' C13' -82.2(4) . . . . ?
C17' C18' C19' N5' 0.0(10) . . . . ?
C19' N5' C16' C13' 93.6(6) . . . . ?
C19' N5' C16' C15' -11.6(6) . . . . ?
C19' N5' C26' C27' 168.1(6) . . . . ?
C19' N5' C26' C31' -14.6(8) . . . . ?
C20' N4' C7' N3' -70.4(6) . . . . ?
C20' N4' C7' C8' 169.9(5) . . . . ?
C20' N4' C14' C13' 141.3(5) . . . . ?
C20' N4' C14' C15' -119.3(5) . . . . ?
C20' C21' C22' C23' -0.5(16) . . . . ?
C21' C20' C25' C24' 0.2(11) . . . . ?
C21' C22' C23' C24' 1.0(17) . . . . ?
C22' C23' C24' C25' -0.8(16) . . . . ?
C23' C24' C25' C20' 0.3(13) . . . . ?
C25' C20' C21' C22' -0.1(12) . . . . ?
C26' N5' C16' C13' -91.1(6) . . . . ?
C26' N5' C16' C15' 163.7(4) . . . . ?
C26' N5' C19' C18' 173.2(6) . . . . ?
C26' C27' C28' C29' -2.8(11) . . . . ?
C27' C26' C31' C30' -5.1(9) . . . . ?
C27' C28' C29' C30' 0.8(10) . . . . ?
C28' C29' C30' C31' -1.1(10) . . . . ?
C29' C30' C31' C26' 3.4(10) . . . . ?
C31' C26' C27' C28' 4.9(10) . . . . ?
C32' C33' C34' C35' -0.7(8) . . . . ?
C33' C32' C37' C36' -3.0(8) . . . . ?
C33' C34' C35' C36' -1.2(8) . . . . ?
C34' C35' C36' C37' 1.0(9) . . . . ?
C35' C36' C37' C32' 1.1(9) . . . . ?
C37' C32' C33' C34' 2.9(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.330 0.000 0.500 910.1 151.0 ?
2 -0.022 0.454 0.849 11.6 0.0 ?
3 -0.116 0.438 0.352 10.9 0.0 ?
4 0.022 0.546 0.151 11.6 0.0 ?
5 0.116 0.562 0.648 10.9 0.0 ?
6 0.500 0.448 0.813 7.4 0.0 ?
7 0.500 0.552 0.187 7.4 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.879
####################################################################### 
# 
# 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_201906165a
_database_code_depnum_ccdc_archive 'CCDC 2018508'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_audit_creation_date             2019-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H34 N6 O4'
_chemical_formula_sum            'C39 H34 N6 O4'
_chemical_formula_weight         650.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4O4
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.271(2)
_cell_length_b                   10.95781(13)
_cell_length_c                   23.7743(13)
_cell_angle_alpha                90
_cell_angle_beta                 142.144(12)
_cell_angle_gamma                90
_cell_volume                     6598.2(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7410
_cell_measurement_theta_min      4.3810
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24443
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         4.320
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00   -1.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -19.0000  -60.0000 168

#__ type_ start__ end____ width___ exp.time_
  2 omega  -89.00  -32.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000    0.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega   66.00  107.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega   66.00   91.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
  5 omega   14.00   52.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   19.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega   17.00   48.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega   22.00   66.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   -3.00   74.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -150.0000 154

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00   45.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 10 omega   51.00  103.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
 11 omega   59.00   85.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega   49.00   76.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 13 omega   -1.00   43.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
 14 omega   12.00   82.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  150.0000 140

#__ type_ start__ end____ width___ exp.time_
 15 omega   75.00  105.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
 16 omega   77.00  103.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega   71.00  105.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
 18 omega   -3.00   73.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   60.0000 152

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   66.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734 -111.0000  129.0000 52

#__ type_ start__ end____ width___ exp.time_
 20 omega   10.00   39.00   0.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 21 omega   62.00   92.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
 22 omega   44.00  109.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 130

#__ type_ start__ end____ width___ exp.time_
 23 omega   83.00  150.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -150.0000 134

#__ type_ start__ end____ width___ exp.time_
 24 omega   43.00   87.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 25 omega   75.00  124.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
 26 omega   38.00   95.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 114

#__ type_ start__ end____ width___ exp.time_
 27 omega   72.00  107.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 70

#__ type_ start__ end____ width___ exp.time_
 28 omega   93.00  140.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   41.00   91.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
 30 omega   58.00  107.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
 31 omega   40.00   66.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 32 omega   41.00   95.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 33 omega   42.00   99.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 114

#__ type_ start__ end____ width___ exp.time_
 34 omega   45.00   94.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 35 omega   38.00   88.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 36 omega   51.00   89.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
 37 omega   37.00  108.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 142

#__ type_ start__ end____ width___ exp.time_
 38 omega   63.00  177.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  120.0000 228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0286861000
_diffrn_orient_matrix_UB_12      -0.0294774000
_diffrn_orient_matrix_UB_13      -0.0161823000
_diffrn_orient_matrix_UB_21      -0.0536176000
_diffrn_orient_matrix_UB_22      -0.0134299000
_diffrn_orient_matrix_UB_23      -0.1034339000
_diffrn_orient_matrix_UB_31      0.0009188500
_diffrn_orient_matrix_UB_32      0.1368379500
_diffrn_orient_matrix_UB_33      -0.0136274000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4897
_reflns_number_total             5889
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+2.8912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C18(H18), C19(H19), C20(H20), C28(H28), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.40816(7) 0.67135(18) 0.53060(12) 0.0498(4) Uani 1 1 d . . . . .
H1 H 0.4205 0.5951 0.5364 0.060 Uiso 1 1 calc R . . . .
C2 C 0.42763(8) 0.7253(2) 0.60555(13) 0.0589(5) Uani 1 1 d . . . . .
H2 H 0.4535 0.6855 0.6618 0.071 Uiso 1 1 calc R . . . .
C3 C 0.40928(9) 0.8370(2) 0.59801(15) 0.0648(5) Uani 1 1 d . . . . .
H3 H 0.4222 0.8724 0.6485 0.078 Uiso 1 1 calc R . . . .
C4 C 0.37149(9) 0.8957(2) 0.51451(16) 0.0668(6) Uani 1 1 d . . . . .
H4 H 0.3587 0.9710 0.5088 0.080 Uiso 1 1 calc R . . . .
C5 C 0.35228(8) 0.84469(17) 0.43922(14) 0.0551(4) Uani 1 1 d . . . . .
H5 H 0.3274 0.8864 0.3837 0.066 Uiso 1 1 calc R . . . .
C6 C 0.37018(6) 0.73086(15) 0.44657(11) 0.0412(4) Uani 1 1 d . . . . .
C7 C 0.29897(6) 0.69728(15) 0.28101(11) 0.0426(4) Uani 1 1 d . . . . .
H7 H 0.2783 0.7523 0.2728 0.051 Uiso 1 1 calc R . . . .
C8 C 0.27779(6) 0.64491(15) 0.20577(11) 0.0412(4) Uani 1 1 d . . . . .
C9 C 0.22644(6) 0.68657(16) 0.11739(11) 0.0442(4) Uani 1 1 d . . . . .
H9 H 0.2080 0.7403 0.1153 0.053 Uiso 1 1 calc R . . . .
C10 C 0.15611(6) 0.70689(17) -0.04037(11) 0.0450(4) Uani 1 1 d . . . . .
C11 C 0.14071(8) 0.82356(19) -0.04584(14) 0.0586(5) Uani 1 1 d . . . . .
H11 H 0.1630 0.8717 0.0065 0.070 Uiso 1 1 calc R . . . .
C12 C 0.09191(9) 0.8683(2) -0.12953(16) 0.0722(6) Uani 1 1 d . . . . .
H12 H 0.0816 0.9462 -0.1327 0.087 Uiso 1 1 calc R . . . .
C13 C 0.05869(8) 0.7991(3) -0.20759(14) 0.0717(7) Uani 1 1 d . . . . .
H13 H 0.0260 0.8296 -0.2633 0.086 Uiso 1 1 calc R . . . .
C14 C 0.07410(8) 0.6847(2) -0.20279(13) 0.0678(6) Uani 1 1 d . . . . .
H14 H 0.0516 0.6373 -0.2555 0.081 Uiso 1 1 calc R . . . .
C15 C 0.12278(8) 0.63906(19) -0.12021(13) 0.0553(4) Uani 1 1 d . . . . .
H15 H 0.1333 0.5622 -0.1182 0.066 Uiso 1 1 calc R . . . .
C16 C 0.38333(6) 0.60703(14) 0.37676(10) 0.0378(3) Uani 1 1 d . . . . .
H16 H 0.4143 0.5768 0.4396 0.045 Uiso 1 1 calc R . . . .
C17 C 0.35302(6) 0.49933(14) 0.31051(11) 0.0375(3) Uani 1 1 d . . . . .
C18 C 0.30670(6) 0.54855(14) 0.21230(10) 0.0372(3) Uani 1 1 d . . . . .
H18 H 0.2824 0.4816 0.1701 0.045 Uiso 1 1 calc R . . . .
C19 C 0.33145(6) 0.59734(14) 0.19158(10) 0.0372(3) Uani 1 1 d . . . . .
H19 H 0.3107 0.6595 0.1434 0.045 Uiso 1 1 calc R . . . .
C20 C 0.39013(6) 0.63292(14) 0.28446(10) 0.0367(3) Uani 1 1 d . . . . .
H20 H 0.4043 0.6852 0.2741 0.044 Uiso 1 1 calc R . . . .
C21 C 0.45481(7) 0.73050(17) 0.43712(12) 0.0486(4) Uani 1 1 d . . . . .
H21A H 0.4792 0.6627 0.4674 0.058 Uiso 1 1 calc R . . . .
H21B H 0.4573 0.7616 0.4786 0.058 Uiso 1 1 calc R . . . .
C22 C 0.47193(7) 0.82942(16) 0.42057(12) 0.0468(4) Uani 1 1 d . . . . .
C23 C 0.51744(7) 0.81489(19) 0.45131(13) 0.0559(5) Uani 1 1 d . . . . .
H23 H 0.5356 0.7412 0.4774 0.067 Uiso 1 1 calc R . . . .
C24 C 0.53609(9) 0.9096(2) 0.44341(16) 0.0686(6) Uani 1 1 d . . . . .
H24 H 0.5669 0.8994 0.4648 0.082 Uiso 1 1 calc R . . . .
C25 C 0.50935(10) 1.0177(2) 0.40438(17) 0.0712(6) Uani 1 1 d . . . . .
H25 H 0.5220 1.0811 0.3995 0.085 Uiso 1 1 calc R . . . .
C26 C 0.46369(10) 1.03250(19) 0.37232(18) 0.0727(6) Uani 1 1 d . . . . .
H26 H 0.4451 1.1056 0.3448 0.087 Uiso 1 1 calc R . . . .
C27 C 0.44529(8) 0.93896(18) 0.38090(15) 0.0593(5) Uani 1 1 d . . . . .
H27 H 0.4146 0.9501 0.3597 0.071 Uiso 1 1 calc R . . . .
C28 C 0.35334(6) 0.49202(15) 0.18379(11) 0.0402(3) Uani 1 1 d . . . . .
H28 H 0.3624 0.5244 0.1590 0.048 Uiso 1 1 calc R . . . .
C29 C 0.40194(6) 0.49609(15) 0.28844(11) 0.0391(3) Uani 1 1 d . . . . .
C30 C 0.39159(6) 0.42041(14) 0.32777(11) 0.0408(4) Uani 1 1 d . . . . .
H30 H 0.4247 0.4090 0.3938 0.049 Uiso 1 1 calc R . . . .
C31 C 0.36885(7) 0.29891(16) 0.28160(13) 0.0507(4) Uani 1 1 d . . . . .
H31 H 0.3757 0.2320 0.3139 0.061 Uiso 1 1 calc R . . . .
C32 C 0.33915(8) 0.28471(16) 0.19560(14) 0.0536(4) Uani 1 1 d . . . . .
H32 H 0.3262 0.2069 0.1705 0.064 Uiso 1 1 calc R . . . .
C33 C 0.31653(8) 0.33657(19) 0.06909(13) 0.0595(5) Uani 1 1 d . . . . .
H33A H 0.3036 0.2533 0.0523 0.071 Uiso 1 1 calc R . . . .
H33B H 0.3501 0.3359 0.0954 0.071 Uiso 1 1 calc R . . . .
C34 C 0.27817(7) 0.41268(17) -0.01689(13) 0.0513(4) Uani 1 1 d . . . . .
C35 C 0.24334(8) 0.49478(17) -0.04068(14) 0.0536(4) Uani 1 1 d . . . . .
H35 H 0.2438 0.5080 -0.0014 0.064 Uiso 1 1 calc R . . . .
C36 C 0.20773(9) 0.55749(19) -0.12310(16) 0.0650(5) Uani 1 1 d . . . . .
H36 H 0.1844 0.6126 -0.1387 0.078 Uiso 1 1 calc R . . . .
C37 C 0.20640(10) 0.5392(2) -0.18203(17) 0.0752(7) Uani 1 1 d . . . . .
H37 H 0.1824 0.5819 -0.2371 0.090 Uiso 1 1 calc R . . . .
C38 C 0.24079(10) 0.4574(3) -0.15904(17) 0.0800(7) Uani 1 1 d . . . . .
H38 H 0.2399 0.4441 -0.1988 0.096 Uiso 1 1 calc R . . . .
C39 C 0.27648(9) 0.3951(2) -0.07714(16) 0.0683(6) Uani 1 1 d . . . . .
H39 H 0.2998 0.3405 -0.0619 0.082 Uiso 1 1 calc R . . . .
N1 N 0.34904(5) 0.67418(13) 0.36865(9) 0.0415(3) Uani 1 1 d . . . . .
N2 N 0.20507(5) 0.65308(13) 0.04196(10) 0.0454(3) Uani 1 1 d . . . . .
N3 N 0.40064(5) 0.68435(12) 0.35369(9) 0.0380(3) Uani 1 1 d . . . . .
N4 N 0.33481(6) 0.41980(13) 0.33418(11) 0.0481(3) Uani 1 1 d . . . . .
N5 N 0.32583(6) 0.37657(13) 0.13976(10) 0.0484(3) Uani 1 1 d . . . . .
N6 N 0.45352(6) 0.46145(14) 0.33326(11) 0.0494(4) Uani 1 1 d . . . . .
O1 O 0.36861(6) 0.38588(15) 0.41358(10) 0.0692(4) Uani 1 1 d . . . . .
O2 O 0.28859(6) 0.39176(16) 0.27389(11) 0.0745(5) Uani 1 1 d . . . . .
O3 O 0.49370(5) 0.49961(16) 0.40991(10) 0.0708(4) Uani 1 1 d . . . . .
O4 O 0.45299(7) 0.3996(2) 0.29069(13) 0.1054(7) Uani 1 1 d . . . . .


_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
C1 H1 0.9300 . ?
C1 C2 1.382(3) . ?
C1 C6 1.389(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(3) . ?
C6 N1 1.423(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.351(2) . ?
C7 N1 1.370(2) . ?
C8 C9 1.443(2) . ?
C8 C18 1.506(2) . ?
C9 H9 0.9300 . ?
C9 N2 1.277(2) . ?
C10 C11 1.387(3) . ?
C10 C15 1.387(3) . ?
C10 N2 1.420(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.525(2) . ?
C16 N1 1.4665(19) . ?
C16 N3 1.466(2) . ?
C17 C18 1.533(2) . ?
C17 C30 1.555(2) . ?
C17 N4 1.519(2) . ?
C18 H18 0.9800 . ?
C18 C19 1.538(2) . ?
C19 H19 0.9800 . ?
C19 C20 1.565(2) . ?
C19 C28 1.564(2) . ?
C20 H20 0.9800 . ?
C20 C29 1.556(2) . ?
C20 N3 1.445(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.506(2) . ?
C21 N3 1.478(2) . ?
C22 C23 1.385(3) . ?
C22 C27 1.379(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.365(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9800 . ?
C28 C29 1.528(2) . ?
C28 N5 1.452(2) . ?
C29 C30 1.541(2) . ?
C29 N6 1.493(2) . ?
C30 H30 0.9800 . ?
C30 C31 1.494(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.323(3) . ?
C32 H32 0.9300 . ?
C32 N5 1.388(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.507(3) . ?
C33 N5 1.464(2) . ?
C34 C35 1.383(3) . ?
C34 C39 1.391(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.373(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.375(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.378(4) . ?
C39 H39 0.9300 . ?
N4 O1 1.220(2) . ?
N4 O2 1.212(2) . ?
N6 O3 1.214(2) . ?
N6 O4 1.204(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
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.07(18) . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.87(19) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 118.95(19) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.79(19) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 N1 120.21(15) . . ?
C5 C6 C1 119.13(16) . . ?
C5 C6 N1 120.64(16) . . ?
C8 C7 H7 118.1 . . ?
C8 C7 N1 123.90(15) . . ?
N1 C7 H7 118.1 . . ?
C7 C8 C9 117.68(15) . . ?
C7 C8 C18 121.97(14) . . ?
C9 C8 C18 120.33(14) . . ?
C8 C9 H9 118.5 . . ?
N2 C9 C8 123.06(15) . . ?
N2 C9 H9 118.5 . . ?
C11 C10 N2 124.04(16) . . ?
C15 C10 C11 118.66(18) . . ?
C15 C10 N2 117.26(17) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C17 C16 H16 109.4 . . ?
N1 C16 H16 109.4 . . ?
N1 C16 C17 109.45(12) . . ?
N3 C16 H16 109.4 . . ?
N3 C16 C17 107.79(12) . . ?
N3 C16 N1 111.45(13) . . ?
C16 C17 C18 108.68(13) . . ?
C16 C17 C30 108.89(12) . . ?
C18 C17 C30 112.55(13) . . ?
N4 C17 C16 107.67(13) . . ?
N4 C17 C18 112.29(12) . . ?
N4 C17 C30 106.61(12) . . ?
C8 C18 C17 109.73(13) . . ?
C8 C18 H18 109.4 . . ?
C8 C18 C19 113.29(13) . . ?
C17 C18 H18 109.4 . . ?
C17 C18 C19 105.38(12) . . ?
C19 C18 H18 109.4 . . ?
C18 C19 H19 115.3 . . ?
C18 C19 C20 108.29(12) . . ?
C18 C19 C28 111.92(13) . . ?
C20 C19 H19 115.3 . . ?
C28 C19 H19 115.3 . . ?
C28 C19 C20 87.46(11) . . ?
C19 C20 H20 110.9 . . ?
C29 C20 C19 84.68(11) . . ?
C29 C20 H20 110.9 . . ?
N3 C20 C19 116.29(12) . . ?
N3 C20 H20 110.9 . . ?
N3 C20 C29 120.58(13) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
N3 C21 H21A 108.6 . . ?
N3 C21 H21B 108.6 . . ?
N3 C21 C22 114.84(14) . . ?
C23 C22 C21 119.98(17) . . ?
C27 C22 C21 121.32(17) . . ?
C27 C22 C23 118.54(18) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.8(2) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C19 C28 H28 109.5 . . ?
C29 C28 C19 85.65(12) . . ?
C29 C28 H28 109.5 . . ?
N5 C28 C19 122.14(13) . . ?
N5 C28 H28 109.5 . . ?
N5 C28 C29 118.25(14) . . ?
C28 C29 C20 89.06(12) . . ?
C28 C29 C30 109.62(13) . . ?
C30 C29 C20 109.36(12) . . ?
N6 C29 C20 119.35(13) . . ?
N6 C29 C28 116.98(13) . . ?
N6 C29 C30 110.63(13) . . ?
C17 C30 H30 109.6 . . ?
C29 C30 C17 104.90(12) . . ?
C29 C30 H30 109.6 . . ?
C31 C30 C17 112.55(14) . . ?
C31 C30 C29 110.35(14) . . ?
C31 C30 H30 109.6 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.24(16) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 117.4 . . ?
C31 C32 N5 125.25(17) . . ?
N5 C32 H32 117.4 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
N5 C33 H33A 108.4 . . ?
N5 C33 H33B 108.4 . . ?
N5 C33 C34 115.70(15) . . ?
C35 C34 C33 123.68(17) . . ?
C35 C34 C39 118.6(2) . . ?
C39 C34 C33 117.70(18) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.99(19) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(2) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.5(2) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 121.0(2) . . ?
C38 C39 H39 119.5 . . ?
C6 N1 C16 120.76(13) . . ?
C7 N1 C6 122.52(13) . . ?
C7 N1 C16 115.64(13) . . ?
C9 N2 C10 118.01(15) . . ?
C16 N3 C21 111.30(12) . . ?
C20 N3 C16 113.84(12) . . ?
C20 N3 C21 115.96(13) . . ?
O1 N4 C17 116.87(14) . . ?
O2 N4 C17 118.95(15) . . ?
O2 N4 O1 124.16(16) . . ?
C28 N5 C33 115.80(15) . . ?
C32 N5 C28 116.66(14) . . ?
C32 N5 C33 115.32(15) . . ?
O3 N6 C29 118.16(15) . . ?
O4 N6 C29 118.28(16) . . ?
O4 N6 O3 123.53(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O3 0.93 2.85 3.587(2) 137.3 5_666

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C6 N1 C7 151.14(16) . . . . ?
C1 C6 N1 C16 -41.3(2) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C1 C6 N1 -178.36(16) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C4 C5 C6 N1 177.02(18) . . . . ?
C5 C6 N1 C7 -27.3(2) . . . . ?
C5 C6 N1 C16 140.32(17) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
C7 C8 C9 N2 172.44(17) . . . . ?
C7 C8 C18 C17 15.0(2) . . . . ?
C7 C8 C18 C19 -102.47(18) . . . . ?
C8 C7 N1 C6 -179.94(16) . . . . ?
C8 C7 N1 C16 11.9(2) . . . . ?
C8 C9 N2 C10 -175.51(15) . . . . ?
C8 C18 C19 C20 94.22(15) . . . . ?
C8 C18 C19 C28 -171.04(13) . . . . ?
C9 C8 C18 C17 -166.59(14) . . . . ?
C9 C8 C18 C19 75.95(19) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C10 C15 C14 -3.1(3) . . . . ?
C11 C10 N2 C9 29.2(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C10 2.0(3) . . . . ?
C15 C10 C11 C12 2.4(3) . . . . ?
C15 C10 N2 C9 -153.03(17) . . . . ?
C16 C17 C18 C8 -47.12(16) . . . . ?
C16 C17 C18 C19 75.18(14) . . . . ?
C16 C17 C30 C29 -73.01(15) . . . . ?
C16 C17 C30 C31 166.98(14) . . . . ?
C16 C17 N4 O1 -53.75(19) . . . . ?
C16 C17 N4 O2 127.87(17) . . . . ?
C17 C16 N1 C6 145.94(14) . . . . ?
C17 C16 N1 C7 -45.66(18) . . . . ?
C17 C16 N3 C20 -6.48(17) . . . . ?
C17 C16 N3 C21 -139.79(13) . . . . ?
C17 C18 C19 C20 -25.75(16) . . . . ?
C17 C18 C19 C28 68.99(15) . . . . ?
C17 C30 C31 C32 86.5(2) . . . . ?
C18 C8 C9 N2 -6.0(3) . . . . ?
C18 C17 C30 C29 47.56(17) . . . . ?
C18 C17 C30 C31 -72.46(17) . . . . ?
C18 C17 N4 O1 -173.34(15) . . . . ?
C18 C17 N4 O2 8.3(2) . . . . ?
C18 C19 C20 C29 85.77(13) . . . . ?
C18 C19 C20 N3 -35.83(17) . . . . ?
C18 C19 C28 C29 -81.73(14) . . . . ?
C18 C19 C28 N5 39.1(2) . . . . ?
C19 C20 C29 C28 27.15(11) . . . . ?
C19 C20 C29 C30 -83.35(13) . . . . ?
C19 C20 C29 N6 147.90(14) . . . . ?
C19 C20 N3 C16 55.57(17) . . . . ?
C19 C20 N3 C21 -173.37(13) . . . . ?
C19 C28 C29 C20 -27.12(11) . . . . ?
C19 C28 C29 C30 83.14(13) . . . . ?
C19 C28 C29 N6 -149.91(14) . . . . ?
C19 C28 N5 C32 -90.97(19) . . . . ?
C19 C28 N5 C33 128.31(16) . . . . ?
C20 C19 C28 C29 26.98(11) . . . . ?
C20 C19 C28 N5 147.83(15) . . . . ?
C20 C29 C30 C17 22.34(17) . . . . ?
C20 C29 C30 C31 143.80(14) . . . . ?
C20 C29 N6 O3 51.3(2) . . . . ?
C20 C29 N6 O4 -127.0(2) . . . . ?
C21 C22 C23 C24 -174.50(18) . . . . ?
C21 C22 C27 C26 175.10(19) . . . . ?
C22 C21 N3 C16 -168.74(14) . . . . ?
C22 C21 N3 C20 59.0(2) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C22 C27 C26 -0.3(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C25 C26 C27 C22 -0.7(3) . . . . ?
C27 C22 C23 C24 0.9(3) . . . . ?
C28 C19 C20 C29 -26.49(11) . . . . ?
C28 C19 C20 N3 -148.09(13) . . . . ?
C28 C29 C30 C17 -73.80(15) . . . . ?
C28 C29 C30 C31 47.67(17) . . . . ?
C28 C29 N6 O3 156.65(16) . . . . ?
C28 C29 N6 O4 -21.6(3) . . . . ?
C29 C20 N3 C16 -44.32(18) . . . . ?
C29 C20 N3 C21 86.74(17) . . . . ?
C29 C28 N5 C32 12.7(2) . . . . ?
C29 C28 N5 C33 -128.05(16) . . . . ?
C29 C30 C31 C32 -30.3(2) . . . . ?
C30 C17 C18 C8 -167.80(13) . . . . ?
C30 C17 C18 C19 -45.51(16) . . . . ?
C30 C17 N4 O1 62.96(19) . . . . ?
C30 C17 N4 O2 -115.41(18) . . . . ?
C30 C29 N6 O3 -76.9(2) . . . . ?
C30 C29 N6 O4 104.8(2) . . . . ?
C30 C31 C32 N5 -0.1(3) . . . . ?
C31 C32 N5 C28 10.1(3) . . . . ?
C31 C32 N5 C33 151.0(2) . . . . ?
C33 C34 C35 C36 -177.24(19) . . . . ?
C33 C34 C39 C38 177.1(2) . . . . ?
C34 C33 N5 C28 -67.8(2) . . . . ?
C34 C33 N5 C32 150.98(17) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C34 C39 C38 -0.3(3) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 C34 0.6(4) . . . . ?
C39 C34 C35 C36 0.0(3) . . . . ?
N1 C7 C8 C9 -174.29(15) . . . . ?
N1 C7 C8 C18 4.2(3) . . . . ?
N1 C16 C17 C18 63.61(15) . . . . ?
N1 C16 C17 C30 -173.47(12) . . . . ?
N1 C16 C17 N4 -58.25(16) . . . . ?
N1 C16 N3 C20 -126.60(14) . . . . ?
N1 C16 N3 C21 100.09(15) . . . . ?
N2 C10 C11 C12 -179.82(18) . . . . ?
N2 C10 C15 C14 179.01(17) . . . . ?
N3 C16 C17 C18 -57.76(15) . . . . ?
N3 C16 C17 C30 65.15(15) . . . . ?
N3 C16 C17 N4 -179.63(12) . . . . ?
N3 C16 N1 C6 -94.92(16) . . . . ?
N3 C16 N1 C7 73.47(17) . . . . ?
N3 C20 C29 C28 144.64(14) . . . . ?
N3 C20 C29 C30 34.15(19) . . . . ?
N3 C20 C29 N6 -94.60(18) . . . . ?
N3 C21 C22 C23 -124.28(18) . . . . ?
N3 C21 C22 C27 60.4(2) . . . . ?
N4 C17 C18 C8 71.89(16) . . . . ?
N4 C17 C18 C19 -165.82(12) . . . . ?
N4 C17 C30 C29 171.09(12) . . . . ?
N4 C17 C30 C31 51.08(18) . . . . ?
N5 C28 C29 C20 -151.50(14) . . . . ?
N5 C28 C29 C30 -41.25(18) . . . . ?
N5 C28 C29 N6 85.70(18) . . . . ?
N5 C33 C34 C35 -16.2(3) . . . . ?
N5 C33 C34 C39 166.51(19) . . . . ?
N6 C29 C30 C17 155.76(13) . . . . ?
N6 C29 C30 C31 -82.78(17) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2018510'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_audit_creation_date             2019-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H40 N4'
_chemical_formula_sum            'C47 H40 N4'
_chemical_formula_weight         660.83
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9944(6)
_cell_length_b                   12.7289(6)
_cell_length_c                   13.2362(6)
_cell_angle_alpha                73.126(2)
_cell_angle_beta                 89.213(2)
_cell_angle_gamma                79.311(2)
_cell_volume                     1740.27(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3666
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1331 before and 0.0833 after correction. The Ratio of minimum to maximum transmission is 0.7649. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21732
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4136
_reflns_number_total             6187
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0183(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+0.3165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C24(H24), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.7724(2) 0.55814(18) 0.21220(17) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.7201(2) 0.47003(19) 0.20116(18) 0.0280(5) Uani 1 1 d . . . . .
H2 H 0.6758 0.4310 0.2574 0.034 Uiso 1 1 calc R . . . .
C3 C 0.7321(2) 0.4390(2) 0.10922(19) 0.0357(6) Uani 1 1 d . . . . .
H3 H 0.6977 0.3776 0.1039 0.043 Uiso 1 1 calc R . . . .
C4 C 0.7926(3) 0.4951(2) 0.0257(2) 0.0422(7) Uani 1 1 d . . . . .
H4 H 0.7999 0.4737 -0.0374 0.051 Uiso 1 1 calc R . . . .
C5 C 0.8428(3) 0.5838(2) 0.03522(19) 0.0438(7) Uani 1 1 d . . . . .
H5 H 0.8846 0.6236 -0.0224 0.053 Uiso 1 1 calc R . . . .
C6 C 0.8337(2) 0.6159(2) 0.12720(18) 0.0367(6) Uani 1 1 d . . . . .
H6 H 0.8690 0.6770 0.1321 0.044 Uiso 1 1 calc R . . . .
C7 C 0.7487(2) 0.51238(18) 0.40243(17) 0.0258(5) Uani 1 1 d . . . . .
H7 H 0.7582 0.4359 0.4051 0.031 Uiso 1 1 calc R . . . .
C8 C 0.7229(2) 0.54063(18) 0.49194(17) 0.0245(5) Uani 1 1 d . . . . .
C9 C 0.7194(2) 0.45659(19) 0.59072(17) 0.0268(5) Uani 1 1 d . . . . .
H9 H 0.7348 0.3803 0.5919 0.032 Uiso 1 1 calc R . . . .
C10 C 0.6938(2) 0.39163(18) 0.77099(17) 0.0243(5) Uani 1 1 d . . . . .
C11 C 0.7884(2) 0.2995(2) 0.80440(18) 0.0334(6) Uani 1 1 d . . . . .
H11 H 0.8604 0.2939 0.7643 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7786(2) 0.2153(2) 0.89640(19) 0.0394(7) Uani 1 1 d . . . . .
H12 H 0.8442 0.1524 0.9189 0.047 Uiso 1 1 calc R . . . .
C13 C 0.6748(2) 0.2218(2) 0.95544(19) 0.0369(6) Uani 1 1 d . . . . .
H13 H 0.6680 0.1632 1.0176 0.044 Uiso 1 1 calc R . . . .
C14 C 0.5813(2) 0.3140(2) 0.92361(19) 0.0361(6) Uani 1 1 d . . . . .
H14 H 0.5097 0.3194 0.9641 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5913(2) 0.3989(2) 0.83269(18) 0.0305(6) Uani 1 1 d . . . . .
H15 H 0.5271 0.4630 0.8122 0.037 Uiso 1 1 calc R . . . .
C16 C 0.75801(19) 0.70837(17) 0.30481(16) 0.0213(5) Uani 1 1 d . . . . .
H16 H 0.8222 0.7373 0.2558 0.026 Uiso 1 1 calc R . . . .
C17 C 0.63254(19) 0.78199(17) 0.26188(16) 0.0208(5) Uani 1 1 d . . . . .
H17 H 0.6019 0.7508 0.2080 0.025 Uiso 1 1 calc R . . . .
C18 C 0.53702(19) 0.77467(17) 0.34610(17) 0.0214(5) Uani 1 1 d . . . . .
C19 C 0.4134(2) 0.82447(18) 0.31813(18) 0.0268(5) Uani 1 1 d . . . . .
H19 H 0.3890 0.8590 0.2457 0.032 Uiso 1 1 calc R . . . .
C20 C 0.3256(2) 0.8244(2) 0.39387(19) 0.0303(6) Uani 1 1 d . . . . .
H20 H 0.2421 0.8600 0.3735 0.036 Uiso 1 1 calc R . . . .
C21 C 0.3598(2) 0.77227(19) 0.49982(19) 0.0300(6) Uani 1 1 d . . . . .
H21 H 0.3001 0.7729 0.5523 0.036 Uiso 1 1 calc R . . . .
C22 C 0.4812(2) 0.71943(19) 0.52856(18) 0.0272(5) Uani 1 1 d . . . . .
H22 H 0.5040 0.6819 0.6008 0.033 Uiso 1 1 calc R . . . .
C23 C 0.5709(2) 0.72058(18) 0.45251(17) 0.0228(5) Uani 1 1 d . . . . .
C24 C 0.70367(19) 0.66276(17) 0.48545(17) 0.0223(5) Uani 1 1 d . . . . .
H24 H 0.7239 0.6698 0.5564 0.027 Uiso 1 1 calc R . . . .
C25 C 0.92011(19) 0.67389(19) 0.43982(17) 0.0268(5) Uani 1 1 d . . . . .
H25A H 0.9714 0.7016 0.3794 0.032 Uiso 1 1 calc R . . . .
H25B H 0.9360 0.5913 0.4586 0.032 Uiso 1 1 calc R . . . .
C26 C 0.95839(19) 0.7082(2) 0.53251(17) 0.0258(5) Uani 1 1 d . . . . .
C27 C 0.9956(2) 0.8096(2) 0.5164(2) 0.0354(6) Uani 1 1 d . . . . .
H27 H 0.9962 0.8574 0.4464 0.043 Uiso 1 1 calc R . . . .
C28 C 1.0322(2) 0.8429(2) 0.6000(2) 0.0456(7) Uani 1 1 d . . . . .
H28 H 1.0581 0.9127 0.5870 0.055 Uiso 1 1 calc R . . . .
C29 C 1.0311(2) 0.7749(2) 0.7023(2) 0.0437(7) Uani 1 1 d . . . . .
H29 H 1.0551 0.7979 0.7600 0.052 Uiso 1 1 calc R . . . .
C30 C 0.9950(2) 0.6733(2) 0.72008(19) 0.0372(6) Uani 1 1 d . . . . .
H30 H 0.9948 0.6258 0.7902 0.045 Uiso 1 1 calc R . . . .
C31 C 0.9588(2) 0.6398(2) 0.63555(18) 0.0316(6) Uani 1 1 d . . . . .
H31 H 0.9341 0.5696 0.6486 0.038 Uiso 1 1 calc R . . . .
C32 C 0.64437(19) 0.90536(17) 0.20191(16) 0.0207(5) Uani 1 1 d . . . . .
H32 H 0.5584 0.9502 0.1859 0.025 Uiso 1 1 calc R . . . .
C33 C 0.70324(19) 0.90924(17) 0.09663(16) 0.0216(5) Uani 1 1 d . . . . .
C34 C 0.6342(2) 0.89949(18) 0.01431(17) 0.0261(5) Uani 1 1 d . . . . .
H34 H 0.5489 0.8961 0.0230 0.031 Uiso 1 1 calc R . . . .
C35 C 0.6861(2) 0.89465(19) -0.08031(17) 0.0304(6) Uani 1 1 d . . . . .
H35 H 0.6367 0.8900 -0.1366 0.036 Uiso 1 1 calc R . . . .
C36 C 0.8112(2) 0.8967(2) -0.09204(19) 0.0338(6) Uani 1 1 d . . . . .
H36 H 0.8484 0.8914 -0.1560 0.041 Uiso 1 1 calc R . . . .
C37 C 0.8816(2) 0.90637(19) -0.01082(18) 0.0304(6) Uani 1 1 d . . . . .
H37 H 0.9673 0.9074 -0.0196 0.036 Uiso 1 1 calc R . . . .
C38 C 0.8294(2) 0.91468(18) 0.08416(17) 0.0245(5) Uani 1 1 d . . . . .
C39 C 0.8970(2) 0.93434(19) 0.16853(17) 0.0276(5) Uani 1 1 d . . . . .
H39 H 0.9843 0.9293 0.1670 0.033 Uiso 1 1 calc R . . . .
C40 C 0.8341(2) 0.95962(18) 0.24849(17) 0.0266(5) Uani 1 1 d . . . . .
H40 H 0.8784 0.9785 0.2997 0.032 Uiso 1 1 calc R . . . .
C41 C 0.6494(2) 0.99488(19) 0.34726(17) 0.0270(5) Uani 1 1 d . . . . .
H41A H 0.7103 1.0169 0.3877 0.032 Uiso 1 1 calc R . . . .
H41B H 0.6195 0.9304 0.3956 0.032 Uiso 1 1 calc R . . . .
C42 C 0.5408(2) 1.09153(18) 0.31063(17) 0.0246(5) Uani 1 1 d . . . . .
C43 C 0.4266(2) 1.0862(2) 0.35566(18) 0.0287(6) Uani 1 1 d . . . . .
H43 H 0.4155 1.0204 0.4087 0.034 Uiso 1 1 calc R . . . .
C44 C 0.3287(2) 1.1758(2) 0.32404(18) 0.0329(6) Uani 1 1 d . . . . .
H44 H 0.2509 1.1712 0.3554 0.039 Uiso 1 1 calc R . . . .
C45 C 0.3437(2) 1.2720(2) 0.24717(18) 0.0333(6) Uani 1 1 d . . . . .
H45 H 0.2766 1.3337 0.2258 0.040 Uiso 1 1 calc R . . . .
C46 C 0.4570(2) 1.2778(2) 0.20159(18) 0.0330(6) Uani 1 1 d . . . . .
H46 H 0.4677 1.3435 0.1483 0.040 Uiso 1 1 calc R . . . .
C47 C 0.5548(2) 1.18864(19) 0.23303(17) 0.0284(6) Uani 1 1 d . . . . .
H47 H 0.6324 1.1936 0.2014 0.034 Uiso 1 1 calc R . . . .
N1 N 0.76217(16) 0.58898(15) 0.30736(13) 0.0244(4) Uani 1 1 d . . . . .
N2 N 0.69625(17) 0.48072(15) 0.67779(14) 0.0273(5) Uani 1 1 d . . . . .
N3 N 0.78780(15) 0.71767(14) 0.40762(13) 0.0212(4) Uani 1 1 d . . . . .
N4 N 0.71117(16) 0.96012(15) 0.26117(13) 0.0227(4) Uani 1 1 d . . . . .


_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
C1 C2 1.395(3) . ?
C1 C6 1.394(3) . ?
C1 N1 1.421(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.347(3) . ?
C7 N1 1.375(3) . ?
C8 C9 1.434(3) . ?
C8 C24 1.507(3) . ?
C9 H9 0.9500 . ?
C9 N2 1.287(3) . ?
C10 C11 1.383(3) . ?
C10 C15 1.387(3) . ?
C10 N2 1.417(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.529(3) . ?
C16 N1 1.502(3) . ?
C16 N3 1.447(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.516(3) . ?
C17 C32 1.569(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.398(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(3) . ?
C23 C24 1.515(3) . ?
C24 H24 1.0000 . ?
C24 N3 1.484(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.505(3) . ?
C25 N3 1.479(3) . ?
C26 C27 1.383(3) . ?
C26 C31 1.388(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(3) . ?
C31 H31 0.9500 . ?
C32 H32 1.0000 . ?
C32 C33 1.520(3) . ?
C32 N4 1.471(3) . ?
C33 C34 1.384(3) . ?
C33 C38 1.406(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(3) . ?
C38 C39 1.455(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.341(3) . ?
C40 H40 0.9500 . ?
C40 N4 1.358(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.516(3) . ?
C41 N4 1.455(3) . ?
C42 C43 1.387(3) . ?
C42 C47 1.392(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(3) . ?
C47 H47 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 120.8(2) . . ?
C6 C1 C2 118.4(2) . . ?
C6 C1 N1 120.9(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 H7 118.4 . . ?
C8 C7 N1 123.1(2) . . ?
N1 C7 H7 118.4 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 C24 117.72(19) . . ?
C9 C8 C24 121.3(2) . . ?
C8 C9 H9 118.8 . . ?
N2 C9 C8 122.4(2) . . ?
N2 C9 H9 118.8 . . ?
C11 C10 C15 118.6(2) . . ?
C11 C10 N2 123.7(2) . . ?
C15 C10 N2 117.7(2) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C17 C16 H16 107.6 . . ?
N1 C16 H16 107.6 . . ?
N1 C16 C17 111.74(17) . . ?
N3 C16 H16 107.6 . . ?
N3 C16 C17 110.25(17) . . ?
N3 C16 N1 111.83(16) . . ?
C16 C17 H17 106.3 . . ?
C16 C17 C32 112.12(17) . . ?
C18 C17 C16 112.18(17) . . ?
C18 C17 H17 106.3 . . ?
C18 C17 C32 113.09(17) . . ?
C32 C17 H17 106.3 . . ?
C19 C18 C17 119.95(19) . . ?
C19 C18 C23 118.9(2) . . ?
C23 C18 C17 121.11(19) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 119.6(2) . . ?
C18 C23 C24 120.37(19) . . ?
C22 C23 C24 120.1(2) . . ?
C8 C24 C23 111.29(18) . . ?
C8 C24 H24 109.0 . . ?
C23 C24 H24 109.0 . . ?
N3 C24 C8 109.29(17) . . ?
N3 C24 C23 109.30(17) . . ?
N3 C24 H24 109.0 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
N3 C25 H25A 109.1 . . ?
N3 C25 H25B 109.1 . . ?
N3 C25 C26 112.41(17) . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 C31 118.1(2) . . ?
C31 C26 C25 121.7(2) . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.5(2) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(2) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.6(2) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C17 C32 H32 107.1 . . ?
C33 C32 C17 109.64(17) . . ?
C33 C32 H32 107.1 . . ?
N4 C32 C17 115.36(17) . . ?
N4 C32 H32 107.1 . . ?
N4 C32 C33 110.16(17) . . ?
C34 C33 C32 119.58(19) . . ?
C34 C33 C38 119.5(2) . . ?
C38 C33 C32 120.77(19) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.6(2) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(2) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(2) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C39 118.2(2) . . ?
C37 C38 C33 118.3(2) . . ?
C37 C38 C39 123.4(2) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.8(2) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 117.8 . . ?
C39 C40 N4 124.4(2) . . ?
N4 C40 H40 117.8 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
N4 C41 H41A 108.9 . . ?
N4 C41 H41B 108.9 . . ?
N4 C41 C42 113.53(18) . . ?
C43 C42 C41 120.8(2) . . ?
C43 C42 C47 118.7(2) . . ?
C47 C42 C41 120.5(2) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(2) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.5(2) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(2) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.6(2) . . ?
C46 C47 H47 119.7 . . ?
C1 N1 C16 120.24(17) . . ?
C7 N1 C1 121.13(19) . . ?
C7 N1 C16 118.53(18) . . ?
C9 N2 C10 118.1(2) . . ?
C16 N3 C24 109.04(17) . . ?
C16 N3 C25 112.31(16) . . ?
C25 N3 C24 112.73(17) . . ?
C40 N4 C32 120.28(18) . . ?
C40 N4 C41 120.44(18) . . ?
C41 N4 C32 118.21(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.6(4) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C2 C1 N1 C7 26.9(3) . . . . ?
C2 C1 N1 C16 -149.4(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C6 C1 C2 C3 1.9(3) . . . . ?
C6 C1 N1 C7 -153.9(2) . . . . ?
C6 C1 N1 C16 29.9(3) . . . . ?
C7 C8 C9 N2 179.3(2) . . . . ?
C7 C8 C24 C23 85.5(2) . . . . ?
C7 C8 C24 N3 -35.3(3) . . . . ?
C8 C7 N1 C1 -171.2(2) . . . . ?
C8 C7 N1 C16 5.1(3) . . . . ?
C8 C9 N2 C10 179.4(2) . . . . ?
C8 C24 N3 C16 61.5(2) . . . . ?
C8 C24 N3 C25 -64.0(2) . . . . ?
C9 C8 C24 C23 -97.3(2) . . . . ?
C9 C8 C24 N3 141.9(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C10 C15 C14 -2.5(4) . . . . ?
C11 C10 N2 C9 52.0(3) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C10 1.4(4) . . . . ?
C15 C10 C11 C12 1.6(4) . . . . ?
C15 C10 N2 C9 -129.1(2) . . . . ?
C16 C17 C18 C19 -171.51(19) . . . . ?
C16 C17 C18 C23 9.8(3) . . . . ?
C16 C17 C32 C33 72.4(2) . . . . ?
C16 C17 C32 N4 -52.7(2) . . . . ?
C17 C16 N1 C1 74.6(2) . . . . ?
C17 C16 N1 C7 -101.7(2) . . . . ?
C17 C16 N3 C24 69.9(2) . . . . ?
C17 C16 N3 C25 -164.45(17) . . . . ?
C17 C18 C19 C20 -176.4(2) . . . . ?
C17 C18 C23 C22 177.38(19) . . . . ?
C17 C18 C23 C24 -3.1(3) . . . . ?
C17 C32 C33 C34 74.5(2) . . . . ?
C17 C32 C33 C38 -101.0(2) . . . . ?
C17 C32 N4 C40 94.9(2) . . . . ?
C17 C32 N4 C41 -73.4(2) . . . . ?
C18 C17 C32 C33 -159.60(17) . . . . ?
C18 C17 C32 N4 75.4(2) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C18 C23 C24 C8 -93.4(2) . . . . ?
C18 C23 C24 N3 27.4(3) . . . . ?
C19 C18 C23 C22 -1.3(3) . . . . ?
C19 C18 C23 C24 178.3(2) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C20 C21 C22 C23 1.9(3) . . . . ?
C21 C22 C23 C18 -0.8(3) . . . . ?
C21 C22 C23 C24 179.7(2) . . . . ?
C22 C23 C24 C8 86.1(2) . . . . ?
C22 C23 C24 N3 -153.08(19) . . . . ?
C23 C18 C19 C20 2.3(3) . . . . ?
C23 C24 N3 C16 -60.6(2) . . . . ?
C23 C24 N3 C25 173.99(17) . . . . ?
C24 C8 C9 N2 2.1(3) . . . . ?
C25 C26 C27 C28 -179.5(2) . . . . ?
C25 C26 C31 C30 179.8(2) . . . . ?
C26 C25 N3 C16 166.01(18) . . . . ?
C26 C25 N3 C24 -70.3(2) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C27 C26 C31 C30 0.4(3) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C29 C30 C31 C26 -0.1(3) . . . . ?
C31 C26 C27 C28 -0.1(3) . . . . ?
C32 C17 C18 C19 60.5(3) . . . . ?
C32 C17 C18 C23 -118.2(2) . . . . ?
C32 C33 C34 C35 -175.4(2) . . . . ?
C32 C33 C38 C37 173.47(19) . . . . ?
C32 C33 C38 C39 -9.6(3) . . . . ?
C33 C32 N4 C40 -29.9(3) . . . . ?
C33 C32 N4 C41 161.87(17) . . . . ?
C33 C34 C35 C36 1.7(3) . . . . ?
C33 C38 C39 C40 -7.8(3) . . . . ?
C34 C33 C38 C37 -2.0(3) . . . . ?
C34 C33 C38 C39 174.9(2) . . . . ?
C34 C35 C36 C37 -1.7(3) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 C33 2.1(3) . . . . ?
C36 C37 C38 C39 -174.7(2) . . . . ?
C37 C38 C39 C40 168.9(2) . . . . ?
C38 C33 C34 C35 0.2(3) . . . . ?
C38 C39 C40 N4 5.3(3) . . . . ?
C39 C40 N4 C32 15.5(3) . . . . ?
C39 C40 N4 C41 -176.5(2) . . . . ?
C41 C42 C43 C44 178.2(2) . . . . ?
C41 C42 C47 C46 -178.3(2) . . . . ?
C42 C41 N4 C32 -69.1(2) . . . . ?
C42 C41 N4 C40 122.7(2) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C43 C42 C47 C46 0.0(3) . . . . ?
C43 C44 C45 C46 0.4(4) . . . . ?
C44 C45 C46 C47 -0.5(4) . . . . ?
C45 C46 C47 C42 0.3(4) . . . . ?
C47 C42 C43 C44 -0.1(3) . . . . ?
N1 C1 C2 C3 -178.9(2) . . . . ?
N1 C1 C6 C5 179.7(2) . . . . ?
N1 C7 C8 C9 -175.1(2) . . . . ?
N1 C7 C8 C24 2.2(3) . . . . ?
N1 C16 C17 C18 82.6(2) . . . . ?
N1 C16 C17 C32 -148.88(17) . . . . ?
N1 C16 N3 C24 -55.1(2) . . . . ?
N1 C16 N3 C25 70.6(2) . . . . ?
N2 C10 C11 C12 -179.5(2) . . . . ?
N2 C10 C15 C14 178.7(2) . . . . ?
N3 C16 C17 C18 -42.4(2) . . . . ?
N3 C16 C17 C32 86.1(2) . . . . ?
N3 C16 N1 C1 -161.27(18) . . . . ?
N3 C16 N1 C7 22.4(3) . . . . ?
N3 C25 C26 C27 -86.2(3) . . . . ?
N3 C25 C26 C31 94.4(2) . . . . ?
N4 C32 C33 C34 -157.50(19) . . . . ?
N4 C32 C33 C38 27.0(3) . . . . ?
N4 C41 C42 C43 130.1(2) . . . . ?
N4 C41 C42 C47 -51.6(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2018509'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H40 N4'
_chemical_formula_sum            'C47 H40 N4'
_chemical_formula_weight         660.83
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4180(7)
_cell_length_b                   11.7859(7)
_cell_length_c                   13.6713(9)
_cell_angle_alpha                102.345(2)
_cell_angle_beta                 99.707(2)
_cell_angle_gamma                97.839(2)
_cell_volume                     1742.86(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3181
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.567
_cell_measurement_theta_min      2.643
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0952 before and 0.0627 after correction. The Ratio of minimum to maximum transmission is 0.8849. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20648
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.331
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3834
_reflns_number_total             6206
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0079(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.5066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C32(H32), C33(H33), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23),
  C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C36(H36),
 C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.2984(2) 1.19617(19) 0.47118(18) 0.0279(6) Uani 1 1 d . . . . .
C2 C 0.2333(2) 1.2508(2) 0.40492(19) 0.0336(6) Uani 1 1 d . . . . .
H2 H 0.1706 1.2045 0.3506 0.040 Uiso 1 1 calc R . . . .
C3 C 0.2589(2) 1.3716(2) 0.4173(2) 0.0354(6) Uani 1 1 d . . . . .
H3 H 0.2137 1.4071 0.3711 0.043 Uiso 1 1 calc R . . . .
C4 C 0.3487(2) 1.4411(2) 0.4953(2) 0.0375(7) Uani 1 1 d . . . . .
H4 H 0.3641 1.5244 0.5050 0.045 Uiso 1 1 calc R . . . .
C5 C 0.4160(2) 1.3869(2) 0.5590(2) 0.0382(7) Uani 1 1 d . . . . .
H5 H 0.4795 1.4337 0.6124 0.046 Uiso 1 1 calc R . . . .
C6 C 0.3930(2) 1.2658(2) 0.54680(19) 0.0318(6) Uani 1 1 d . . . . .
H6 H 0.4420 1.2302 0.5903 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3120(2) 1.0208(2) 0.53870(18) 0.0284(6) Uani 1 1 d . . . . .
H7 H 0.3446 1.0703 0.6051 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3120(2) 0.90419(19) 0.52498(18) 0.0263(6) Uani 1 1 d . . . . .
C9 C 0.3579(2) 0.8603(2) 0.61214(18) 0.0292(6) Uani 1 1 d . . . . .
H9 H 0.3876 0.9154 0.6763 0.035 Uiso 1 1 calc R . . . .
C10 C 0.4150(2) 0.7218(2) 0.69779(18) 0.0307(6) Uani 1 1 d . . . . .
C11 C 0.3550(3) 0.6313(2) 0.7305(2) 0.0403(7) Uani 1 1 d . . . . .
H11 H 0.2789 0.5886 0.6915 0.048 Uiso 1 1 calc R . . . .
C12 C 0.4048(3) 0.6024(3) 0.8192(2) 0.0522(8) Uani 1 1 d . . . . .
H12 H 0.3615 0.5419 0.8421 0.063 Uiso 1 1 calc R . . . .
C13 C 0.5173(3) 0.6612(3) 0.8746(2) 0.0611(10) Uani 1 1 d . . . . .
H13 H 0.5517 0.6415 0.9357 0.073 Uiso 1 1 calc R . . . .
C14 C 0.5785(3) 0.7477(3) 0.8407(2) 0.0642(10) Uani 1 1 d . . . . .
H14 H 0.6566 0.7872 0.8778 0.077 Uiso 1 1 calc R . . . .
C15 C 0.5282(3) 0.7790(2) 0.7528(2) 0.0462(8) Uani 1 1 d . . . . .
H15 H 0.5717 0.8398 0.7304 0.055 Uiso 1 1 calc R . . . .
C16 C 0.2340(2) 0.8195(2) 0.22632(18) 0.0290(6) Uani 1 1 d . . . . .
H16 H 0.1474 0.7815 0.2153 0.035 Uiso 1 1 calc R . . . .
C17 C 0.2437(2) 0.9006(2) 0.15592(18) 0.0345(6) Uani 1 1 d . . . . .
H17 H 0.1766 0.9349 0.1334 0.041 Uiso 1 1 calc R . . . .
C18 C 0.3463(2) 0.9238(2) 0.12546(19) 0.0364(7) Uani 1 1 d . . . . .
H18 H 0.3559 0.9828 0.0883 0.044 Uiso 1 1 calc R . . . .
C19 C 0.4443(2) 0.8613(2) 0.14767(18) 0.0321(6) Uani 1 1 d . . . . .
C20 C 0.4182(2) 0.7560(2) 0.18020(18) 0.0304(6) Uani 1 1 d . . . . .
C21 C 0.5047(3) 0.6838(3) 0.1849(2) 0.0457(7) Uani 1 1 d . . . . .
H21 H 0.4860 0.6096 0.2006 0.055 Uiso 1 1 calc R . . . .
C22 C 0.6173(3) 0.7194(3) 0.1668(2) 0.0532(8) Uani 1 1 d . . . . .
H22 H 0.6761 0.6700 0.1720 0.064 Uiso 1 1 calc R . . . .
C23 C 0.6465(3) 0.8254(3) 0.1411(2) 0.0539(8) Uani 1 1 d . . . . .
H23 H 0.7255 0.8503 0.1315 0.065 Uiso 1 1 calc R . . . .
C24 C 0.5596(3) 0.8942(2) 0.1297(2) 0.0448(7) Uani 1 1 d . . . . .
H24 H 0.5782 0.9656 0.1093 0.054 Uiso 1 1 calc R . . . .
C25 C 0.2564(3) 0.6078(2) 0.2051(2) 0.0401(7) Uani 1 1 d . . . . .
H25A H 0.1915 0.6112 0.2448 0.048 Uiso 1 1 calc R . . . .
H25B H 0.3212 0.5757 0.2423 0.048 Uiso 1 1 calc R . . . .
C26 C 0.2057(2) 0.5224(2) 0.10100(19) 0.0299(6) Uani 1 1 d . . . . .
C27 C 0.1896(3) 0.5580(2) 0.0112(2) 0.0410(7) Uani 1 1 d . . . . .
H27 H 0.2150 0.6384 0.0119 0.049 Uiso 1 1 calc R . . . .
C28 C 0.1366(3) 0.4772(3) -0.0807(2) 0.0454(7) Uani 1 1 d . . . . .
H28 H 0.1253 0.5029 -0.1425 0.054 Uiso 1 1 calc R . . . .
C29 C 0.1005(3) 0.3612(3) -0.0830(2) 0.0480(8) Uani 1 1 d . . . . .
H29 H 0.0644 0.3062 -0.1461 0.058 Uiso 1 1 calc R . . . .
C30 C 0.1166(3) 0.3245(2) 0.0067(2) 0.0524(8) Uani 1 1 d . . . . .
H30 H 0.0921 0.2438 0.0056 0.063 Uiso 1 1 calc R . . . .
C31 C 0.1682(3) 0.4049(2) 0.0978(2) 0.0449(7) Uani 1 1 d . . . . .
H31 H 0.1783 0.3792 0.1595 0.054 Uiso 1 1 calc R . . . .
C32 C 0.2042(2) 0.99053(19) 0.36440(18) 0.0259(6) Uani 1 1 d . . . . .
H32 H 0.2028 1.0348 0.3095 0.031 Uiso 1 1 calc R . . . .
C33 C 0.2756(2) 0.89123(19) 0.33935(17) 0.0248(5) Uani 1 1 d . . . . .
H33 H 0.3623 0.9282 0.3494 0.030 Uiso 1 1 calc R . . . .
C34 C 0.2657(2) 0.82017(19) 0.42004(17) 0.0262(6) Uani 1 1 d . . . . .
H34 H 0.3164 0.7574 0.4108 0.031 Uiso 1 1 calc R . . . .
C35 C 0.1352(2) 0.76367(19) 0.40671(17) 0.0238(5) Uani 1 1 d . . . . .
C36 C 0.0998(2) 0.6511(2) 0.41975(18) 0.0298(6) Uani 1 1 d . . . . .
H36 H 0.1600 0.6077 0.4402 0.036 Uiso 1 1 calc R . . . .
C37 C -0.0207(2) 0.6007(2) 0.40368(19) 0.0344(6) Uani 1 1 d . . . . .
H37 H -0.0434 0.5238 0.4133 0.041 Uiso 1 1 calc R . . . .
C38 C -0.1077(2) 0.6641(2) 0.37333(19) 0.0336(6) Uani 1 1 d . . . . .
H38 H -0.1908 0.6305 0.3620 0.040 Uiso 1 1 calc R . . . .
C39 C -0.0751(2) 0.7758(2) 0.35933(18) 0.0295(6) Uani 1 1 d . . . . .
H39 H -0.1360 0.8174 0.3369 0.035 Uiso 1 1 calc R . . . .
C40 C 0.0461(2) 0.82827(19) 0.37779(17) 0.0256(6) Uani 1 1 d . . . . .
C41 C 0.0001(2) 1.0292(2) 0.37978(18) 0.0295(6) Uani 1 1 d . . . . .
H41A H 0.0436 1.0985 0.4348 0.035 Uiso 1 1 calc R . . . .
H41B H -0.0707 0.9941 0.4031 0.035 Uiso 1 1 calc R . . . .
C42 C -0.0444(2) 1.0712(2) 0.28547(18) 0.0282(6) Uani 1 1 d . . . . .
C43 C -0.0761(3) 1.1824(2) 0.2974(2) 0.0421(7) Uani 1 1 d . . . . .
H43 H -0.0712 1.2298 0.3640 0.051 Uiso 1 1 calc R . . . .
C44 C -0.1149(3) 1.2242(3) 0.2126(2) 0.0535(9) Uani 1 1 d . . . . .
H44 H -0.1358 1.3005 0.2217 0.064 Uiso 1 1 calc R . . . .
C45 C -0.1237(3) 1.1568(3) 0.1156(2) 0.0508(8) Uani 1 1 d . . . . .
H45 H -0.1499 1.1864 0.0577 0.061 Uiso 1 1 calc R . . . .
C46 C -0.0941(3) 1.0459(2) 0.1030(2) 0.0432(7) Uani 1 1 d . . . . .
H46 H -0.1013 0.9980 0.0361 0.052 Uiso 1 1 calc R . . . .
C47 C -0.0538(2) 1.0037(2) 0.18770(19) 0.0328(6) Uani 1 1 d . . . . .
H47 H -0.0325 0.9275 0.1782 0.039 Uiso 1 1 calc R . . . .
N1 N 0.26774(18) 1.07274(16) 0.46238(14) 0.0276(5) Uani 1 1 d . . . . .
N2 N 0.36071(18) 0.75073(16) 0.60726(15) 0.0300(5) Uani 1 1 d . . . . .
N3 N 0.3050(2) 0.72725(16) 0.20196(16) 0.0346(5) Uani 1 1 d . . . . .
N4 N 0.07970(17) 0.94287(16) 0.36548(15) 0.0269(5) Uani 1 1 d . . . . .


_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
C1 C2 1.393(3) . ?
C1 C6 1.388(3) . ?
C1 N1 1.423(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.347(3) . ?
C7 N1 1.378(3) . ?
C8 C9 1.445(3) . ?
C8 C34 1.520(3) . ?
C9 H9 0.9500 . ?
C9 N2 1.284(3) . ?
C10 C11 1.384(3) . ?
C10 C15 1.382(4) . ?
C10 N2 1.418(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.501(3) . ?
C16 C33 1.553(3) . ?
C16 N3 1.459(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.322(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.447(4) . ?
C19 C20 1.416(3) . ?
C19 C24 1.398(4) . ?
C20 C21 1.391(4) . ?
C20 N3 1.388(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(3) . ?
C25 N3 1.454(3) . ?
C26 C27 1.373(3) . ?
C26 C31 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(4) . ?
C31 H31 0.9500 . ?
C32 H32 1.0000 . ?
C32 C33 1.528(3) . ?
C32 N1 1.478(3) . ?
C32 N4 1.459(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.530(3) . ?
C34 H34 1.0000 . ?
C34 C35 1.511(3) . ?
C35 C36 1.391(3) . ?
C35 C40 1.406(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(3) . ?
C40 N4 1.406(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.512(3) . ?
C41 N4 1.459(3) . ?
C42 C43 1.391(3) . ?
C42 C47 1.380(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(3) . ?
C47 H47 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 120.9(2) . . ?
C6 C1 C2 118.1(2) . . ?
C6 C1 N1 121.0(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C8 C7 H7 118.0 . . ?
C8 C7 N1 124.0(2) . . ?
N1 C7 H7 118.0 . . ?
C7 C8 C9 118.6(2) . . ?
C7 C8 C34 121.0(2) . . ?
C9 C8 C34 120.5(2) . . ?
C8 C9 H9 118.3 . . ?
N2 C9 C8 123.4(2) . . ?
N2 C9 H9 118.3 . . ?
C11 C10 N2 119.4(2) . . ?
C15 C10 C11 118.8(2) . . ?
C15 C10 N2 121.8(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 120.1(3) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 H16 108.5 . . ?
C17 C16 C33 109.94(18) . . ?
C33 C16 H16 108.5 . . ?
N3 C16 H16 108.5 . . ?
N3 C16 C17 109.6(2) . . ?
N3 C16 C33 111.67(19) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(2) . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 117.9(2) . . ?
C24 C19 C18 122.9(2) . . ?
C24 C19 C20 118.9(2) . . ?
C21 C20 C19 118.8(3) . . ?
N3 C20 C19 118.2(2) . . ?
N3 C20 C21 123.0(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
N3 C25 H25A 108.5 . . ?
N3 C25 H25B 108.5 . . ?
N3 C25 C26 115.2(2) . . ?
C27 C26 C25 123.0(2) . . ?
C27 C26 C31 118.7(2) . . ?
C31 C26 C25 118.3(2) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(3) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 H32 108.1 . . ?
N1 C32 H32 108.1 . . ?
N1 C32 C33 108.82(18) . . ?
N4 C32 H32 108.1 . . ?
N4 C32 C33 110.82(18) . . ?
N4 C32 N1 112.8(2) . . ?
C16 C33 H33 107.7 . . ?
C32 C33 C16 111.91(18) . . ?
C32 C33 H33 107.7 . . ?
C32 C33 C34 106.0(2) . . ?
C34 C33 C16 115.65(18) . . ?
C34 C33 H33 107.7 . . ?
C8 C34 C33 108.07(18) . . ?
C8 C34 H34 109.5 . . ?
C33 C34 H34 109.5 . . ?
C35 C34 C8 111.4(2) . . ?
C35 C34 C33 108.70(18) . . ?
C35 C34 H34 109.5 . . ?
C36 C35 C34 123.3(2) . . ?
C36 C35 C40 119.1(2) . . ?
C40 C35 C34 117.68(19) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.7(2) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(2) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(2) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 N4 120.1(2) . . ?
C39 C40 C35 118.9(2) . . ?
C39 C40 N4 121.0(2) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
N4 C41 H41A 108.6 . . ?
N4 C41 H41B 108.6 . . ?
N4 C41 C42 114.8(2) . . ?
C43 C42 C41 118.9(2) . . ?
C47 C42 C41 122.5(2) . . ?
C47 C42 C43 118.6(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.2(3) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 C46 120.7(2) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C1 N1 C32 121.50(18) . . ?
C7 N1 C1 122.00(19) . . ?
C7 N1 C32 115.69(18) . . ?
C9 N2 C10 116.9(2) . . ?
C20 N3 C16 119.63(19) . . ?
C20 N3 C25 121.8(2) . . ?
C25 N3 C16 118.6(2) . . ?
C40 N4 C32 121.80(19) . . ?
C40 N4 C41 120.8(2) . . ?
C41 N4 C32 115.61(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C1 C6 C5 3.9(4) . . . . ?
C2 C1 N1 C7 -165.7(2) . . . . ?
C2 C1 N1 C32 25.0(3) . . . . ?
C2 C3 C4 C5 2.3(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C1 -1.9(4) . . . . ?
C6 C1 C2 C3 -2.9(4) . . . . ?
C6 C1 N1 C7 13.5(4) . . . . ?
C6 C1 N1 C32 -155.8(2) . . . . ?
C7 C8 C9 N2 179.3(2) . . . . ?
C7 C8 C34 C33 23.7(3) . . . . ?
C7 C8 C34 C35 -95.7(3) . . . . ?
C8 C7 N1 C1 -162.3(2) . . . . ?
C8 C7 N1 C32 7.6(4) . . . . ?
C8 C9 N2 C10 176.4(2) . . . . ?
C8 C34 C35 C36 -98.6(3) . . . . ?
C8 C34 C35 C40 82.6(2) . . . . ?
C9 C8 C34 C33 -155.8(2) . . . . ?
C9 C8 C34 C35 84.9(3) . . . . ?
C10 C11 C12 C13 -2.2(5) . . . . ?
C11 C10 C15 C14 -1.9(4) . . . . ?
C11 C10 N2 C9 131.5(3) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 1.3(5) . . . . ?
C13 C14 C15 C10 -0.4(5) . . . . ?
C15 C10 C11 C12 3.1(4) . . . . ?
C15 C10 N2 C9 -50.7(4) . . . . ?
C16 C17 C18 C19 8.1(4) . . . . ?
C16 C33 C34 C8 179.1(2) . . . . ?
C16 C33 C34 C35 -59.8(3) . . . . ?
C17 C16 C33 C32 56.3(3) . . . . ?
C17 C16 C33 C34 177.7(2) . . . . ?
C17 C16 N3 C20 41.8(3) . . . . ?
C17 C16 N3 C25 -140.5(2) . . . . ?
C17 C18 C19 C20 15.2(4) . . . . ?
C17 C18 C19 C24 -170.7(3) . . . . ?
C18 C19 C20 C21 169.0(2) . . . . ?
C18 C19 C20 N3 -8.4(3) . . . . ?
C18 C19 C24 C23 -172.7(3) . . . . ?
C19 C20 C21 C22 5.6(4) . . . . ?
C19 C20 N3 C16 -21.5(3) . . . . ?
C19 C20 N3 C25 160.8(2) . . . . ?
C20 C19 C24 C23 1.3(4) . . . . ?
C20 C21 C22 C23 -1.7(4) . . . . ?
C21 C20 N3 C16 161.2(2) . . . . ?
C21 C20 N3 C25 -16.4(4) . . . . ?
C21 C22 C23 C24 -2.5(5) . . . . ?
C22 C23 C24 C19 2.6(4) . . . . ?
C24 C19 C20 C21 -5.4(4) . . . . ?
C24 C19 C20 N3 177.2(2) . . . . ?
C25 C26 C27 C28 -176.2(3) . . . . ?
C25 C26 C31 C30 177.0(3) . . . . ?
C26 C25 N3 C16 104.2(3) . . . . ?
C26 C25 N3 C20 -78.2(3) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C27 C26 C31 C30 0.5(4) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C29 C30 C31 C26 -0.7(5) . . . . ?
C31 C26 C27 C28 0.1(4) . . . . ?
C32 C33 C34 C8 -56.3(2) . . . . ?
C32 C33 C34 C35 64.8(2) . . . . ?
C33 C16 C17 C18 88.3(3) . . . . ?
C33 C16 N3 C20 -80.3(3) . . . . ?
C33 C16 N3 C25 97.3(2) . . . . ?
C33 C32 N1 C1 127.0(2) . . . . ?
C33 C32 N1 C7 -42.9(3) . . . . ?
C33 C32 N4 C40 20.4(3) . . . . ?
C33 C32 N4 C41 -174.86(19) . . . . ?
C33 C34 C35 C36 142.4(2) . . . . ?
C33 C34 C35 C40 -36.4(3) . . . . ?
C34 C8 C9 N2 -1.3(4) . . . . ?
C34 C35 C36 C37 -177.9(2) . . . . ?
C34 C35 C40 C39 176.4(2) . . . . ?
C34 C35 C40 N4 -2.0(3) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C35 C40 N4 C32 10.8(3) . . . . ?
C35 C40 N4 C41 -153.1(2) . . . . ?
C36 C35 C40 C39 -2.4(3) . . . . ?
C36 C35 C40 N4 179.2(2) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
C37 C38 C39 C40 -1.5(4) . . . . ?
C38 C39 C40 C35 2.7(3) . . . . ?
C38 C39 C40 N4 -178.8(2) . . . . ?
C39 C40 N4 C32 -167.6(2) . . . . ?
C39 C40 N4 C41 28.4(3) . . . . ?
C40 C35 C36 C37 0.9(3) . . . . ?
C41 C42 C43 C44 178.8(3) . . . . ?
C41 C42 C47 C46 -179.4(2) . . . . ?
C42 C41 N4 C32 77.8(3) . . . . ?
C42 C41 N4 C40 -117.3(2) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C43 C42 C47 C46 0.1(4) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C44 C45 C46 C47 -1.1(5) . . . . ?
C45 C46 C47 C42 0.9(4) . . . . ?
C47 C42 C43 C44 -0.7(4) . . . . ?
N1 C1 C2 C3 176.3(2) . . . . ?
N1 C1 C6 C5 -175.3(2) . . . . ?
N1 C7 C8 C9 -178.2(2) . . . . ?
N1 C7 C8 C34 2.3(4) . . . . ?
N1 C32 C33 C16 -165.52(18) . . . . ?
N1 C32 C33 C34 67.6(2) . . . . ?
N1 C32 N4 C40 -101.9(2) . . . . ?
N1 C32 N4 C41 62.8(2) . . . . ?
N2 C10 C11 C12 -179.0(3) . . . . ?
N2 C10 C15 C14 -179.7(3) . . . . ?
N3 C16 C17 C18 -34.8(3) . . . . ?
N3 C16 C33 C32 178.19(19) . . . . ?
N3 C16 C33 C34 -60.4(3) . . . . ?
N3 C20 C21 C22 -177.2(2) . . . . ?
N3 C25 C26 C27 -9.5(4) . . . . ?
N3 C25 C26 C31 174.1(2) . . . . ?
N4 C32 C33 C16 69.9(2) . . . . ?
N4 C32 C33 C34 -57.0(2) . . . . ?
N4 C32 N1 C1 -109.5(2) . . . . ?
N4 C32 N1 C7 80.5(3) . . . . ?
N4 C41 C42 C43 -153.6(2) . . . . ?
N4 C41 C42 C47 25.9(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2018505'
loop_
_audit_author_name
_audit_author_address
'Qilin Wang'
;Henan University
China
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H40 Cl4 N4'
_chemical_formula_weight         802.63
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6677(17)
_cell_length_b                   14.679(3)
_cell_length_c                   15.095(3)
_cell_angle_alpha                88.518(6)
_cell_angle_beta                 72.204(6)
_cell_angle_gamma                87.368(6)
_cell_volume                     2037.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4590
_cell_measurement_temperature    266(2)
_cell_measurement_theta_max      26.189
_cell_measurement_theta_min      2.575
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0882 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.9355. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      266.31
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4731
_reflns_number_total             8306
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0065(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0985P)²+0.9451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.2159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C31(H31), C32(H32), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C34(H34),
 C35(H35), C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.8584(3) 0.4814(2) 0.76857(19) 0.0394(7) Uani 1 1 d . . . . .
C2 C 0.7616(3) 0.5502(2) 0.7563(2) 0.0495(8) Uani 1 1 d . . . . .
H2 H 0.6800 0.5351 0.7403 0.059 Uiso 1 1 calc R . . . .
C3 C 0.7858(4) 0.6407(2) 0.7677(2) 0.0559(9) Uani 1 1 d . . . . .
H3 H 0.7192 0.6856 0.7599 0.067 Uiso 1 1 calc R . . . .
C4 C 0.9058(4) 0.6655(2) 0.7902(2) 0.0577(9) Uani 1 1 d . . . . .
H4 H 0.9213 0.7266 0.7975 0.069 Uiso 1 1 calc R . . . .
C5 C 1.0030(4) 0.5979(3) 0.8016(2) 0.0587(9) Uani 1 1 d . . . . .
H5 H 1.0855 0.6138 0.8161 0.070 Uiso 1 1 calc R . . . .
C6 C 0.9801(3) 0.5073(2) 0.7920(2) 0.0500(8) Uani 1 1 d . . . . .
H6 H 1.0463 0.4628 0.8011 0.060 Uiso 1 1 calc R . . . .
C7 C 0.9378(3) 0.3204(2) 0.7525(2) 0.0425(7) Uani 1 1 d . . . . .
H7 H 1.0314 0.3371 0.7479 0.051 Uiso 1 1 calc R . . . .
C8 C 0.9124(3) 0.2311(2) 0.7522(2) 0.0435(7) Uani 1 1 d . . . . .
C9 C 1.0294(3) 0.1649(2) 0.7433(2) 0.0461(7) Uani 1 1 d . . . . .
H9 H 1.1207 0.1856 0.7392 0.055 Uiso 1 1 calc R . . . .
C10 C 1.1386(3) 0.0200(2) 0.7331(2) 0.0479(8) Uani 1 1 d . . . . .
C11 C 1.1173(4) -0.0615(2) 0.7821(3) 0.0591(9) Uani 1 1 d . . . . .
H11 H 1.0240 -0.0764 0.8176 0.071 Uiso 1 1 calc R . . . .
C12 C 1.2332(5) -0.1208(3) 0.7789(3) 0.0702(11) Uani 1 1 d . . . . .
H12 H 1.2176 -0.1750 0.8131 0.084 Uiso 1 1 calc R . . . .
C13 C 1.3705(5) -0.1010(3) 0.7261(3) 0.0786(12) Uani 1 1 d . . . . .
H13 H 1.4487 -0.1407 0.7251 0.094 Uiso 1 1 calc R . . . .
C14 C 1.3922(4) -0.0212(3) 0.6740(3) 0.0772(12) Uani 1 1 d . . . . .
H14 H 1.4852 -0.0079 0.6366 0.093 Uiso 1 1 calc R . . . .
C15 C 1.2770(4) 0.0389(2) 0.6772(3) 0.0633(10) Uani 1 1 d . . . . .
H15 H 1.2925 0.0924 0.6417 0.076 Uiso 1 1 calc R . . . .
C16 C 0.4200(3) 0.37061(19) 0.8274(2) 0.0389(7) Uani 1 1 d . . . . .
H16 H 0.4159 0.3211 0.7861 0.047 Uiso 1 1 calc R . . . .
C17 C 0.4041(3) 0.4604(2) 0.7801(2) 0.0410(7) Uani 1 1 d . . . . .
C18 C 0.4332(3) 0.4704(2) 0.6847(2) 0.0516(8) Uani 1 1 d . . . . .
H18 H 0.4513 0.4192 0.6472 0.062 Uiso 1 1 calc R . . . .
C19 C 0.4353(4) 0.5574(3) 0.6450(3) 0.0649(10) Uani 1 1 d . . . . .
H19 H 0.4541 0.5641 0.5810 0.078 Uiso 1 1 calc R . . . .
C20 C 0.4095(4) 0.6335(3) 0.7002(3) 0.0632(10) Uani 1 1 d . . . . .
H20 H 0.4163 0.6914 0.6731 0.076 Uiso 1 1 calc R . . . .
C21 C 0.3739(4) 0.6239(2) 0.7953(3) 0.0563(9) Uani 1 1 d . . . . .
H21 H 0.3544 0.6756 0.8321 0.068 Uiso 1 1 calc R . . . .
C22 C 0.3664(3) 0.5380(2) 0.8373(2) 0.0446(7) Uani 1 1 d . . . . .
C23 C 0.3078(3) 0.5229(2) 0.9363(2) 0.0494(8) Uani 1 1 d . . . . .
H23 H 0.3001 0.5705 0.9773 0.059 Uiso 1 1 calc R . . . .
C24 C 0.2645(3) 0.4400(2) 0.9686(2) 0.0469(8) Uani 1 1 d . . . . .
H24 H 0.2103 0.4333 1.0308 0.056 Uiso 1 1 calc R . . . .
C25 C 0.2048(3) 0.2893(2) 0.9311(2) 0.0451(7) Uani 1 1 d . . . . .
C26 C 0.0553(3) 0.3048(2) 0.9695(2) 0.0541(8) Uani 1 1 d . . . . .
H26 H 0.0168 0.3640 0.9824 0.065 Uiso 1 1 calc R . . . .
C27 C -0.0359(4) 0.2321(3) 0.9886(3) 0.0659(10) Uani 1 1 d . . . . .
H27 H -0.1355 0.2428 1.0148 0.079 Uiso 1 1 calc R . . . .
C28 C 0.0182(4) 0.1452(3) 0.9696(3) 0.0696(11) Uani 1 1 d . . . . .
H28 H -0.0443 0.0969 0.9828 0.083 Uiso 1 1 calc R . . . .
C29 C 0.1654(4) 0.1286(2) 0.9308(3) 0.0652(10) Uani 1 1 d . . . . .
H29 H 0.2020 0.0690 0.9183 0.078 Uiso 1 1 calc R . . . .
C30 C 0.2599(4) 0.2004(2) 0.9102(2) 0.0555(8) Uani 1 1 d . . . . .
H30 H 0.3591 0.1891 0.8827 0.067 Uiso 1 1 calc R . . . .
C31 C 0.6893(3) 0.36219(18) 0.75177(19) 0.0370(6) Uani 1 1 d . . . . .
H31 H 0.6600 0.4072 0.7112 0.044 Uiso 1 1 calc R . . . .
C32 C 0.5705(3) 0.36314(19) 0.84661(19) 0.0375(6) Uani 1 1 d . . . . .
H32 H 0.5803 0.4177 0.8800 0.045 Uiso 1 1 calc R . . . .
C33 C 0.5873(3) 0.28005(19) 0.90442(19) 0.0394(7) Uani 1 1 d . . . . .
C34 C 0.5163(3) 0.2779(2) 0.9999(2) 0.0490(8) Uani 1 1 d . . . . .
H34 H 0.4657 0.3299 1.0287 0.059 Uiso 1 1 calc R . . . .
C35 C 0.5197(4) 0.2000(3) 1.0522(2) 0.0593(9) Uani 1 1 d . . . . .
H35 H 0.4706 0.1995 1.1156 0.071 Uiso 1 1 calc R . . . .
C36 C 0.5962(4) 0.1224(2) 1.0103(2) 0.0599(9) Uani 1 1 d . . . . .
H36 H 0.5970 0.0694 1.0453 0.072 Uiso 1 1 calc R . . . .
C37 C 0.6714(4) 0.1240(2) 0.9164(2) 0.0535(8) Uani 1 1 d . . . . .
H37 H 0.7243 0.0722 0.8886 0.064 Uiso 1 1 calc R . . . .
C38 C 0.6684(3) 0.2024(2) 0.8630(2) 0.0425(7) Uani 1 1 d . . . . .
C39 C 0.7590(3) 0.20477(19) 0.7620(2) 0.0412(7) Uani 1 1 d . . . . .
H39 H 0.7612 0.1447 0.7346 0.049 Uiso 1 1 calc R . . . .
C40 C 0.7441(3) 0.2671(2) 0.6124(2) 0.0404(7) Uani 1 1 d . . . . .
C41 C 0.8151(4) 0.3352(2) 0.5542(2) 0.0538(8) Uani 1 1 d . . . . .
H41 H 0.8378 0.3877 0.5791 0.065 Uiso 1 1 calc R . . . .
C42 C 0.8530(4) 0.3258(3) 0.4579(2) 0.0652(10) Uani 1 1 d . . . . .
H42 H 0.9000 0.3725 0.4191 0.078 Uiso 1 1 calc R . . . .
C43 C 0.8221(5) 0.2492(3) 0.4203(3) 0.0692(11) Uani 1 1 d . . . . .
H43 H 0.8481 0.2434 0.3560 0.083 Uiso 1 1 calc R . . . .
C44 C 0.7530(5) 0.1807(3) 0.4772(3) 0.0707(11) Uani 1 1 d . . . . .
H44 H 0.7323 0.1282 0.4513 0.085 Uiso 1 1 calc R . . . .
C45 C 0.7130(4) 0.1887(2) 0.5735(2) 0.0585(9) Uani 1 1 d . . . . .
H45 H 0.6657 0.1417 0.6117 0.070 Uiso 1 1 calc R . . . .
N1 N 0.8329(2) 0.38801(16) 0.75916(17) 0.0409(6) Uani 1 1 d . . . . .
N2 N 1.0147(3) 0.07889(18) 0.74078(18) 0.0505(7) Uani 1 1 d . . . . .
N3 N 0.2976(3) 0.36392(16) 0.91289(17) 0.0441(6) Uani 1 1 d . . . . .
N4 N 0.6954(2) 0.27346(15) 0.71156(15) 0.0376(5) Uani 1 1 d . . . . .
C46 C 0.7833(6) 0.6850(4) 0.4992(4) 0.1067(16) Uani 1 1 d . . . . .
H46A H 0.8684 0.7203 0.4707 0.128 Uiso 1 1 calc R . . . .
H46B H 0.7617 0.6884 0.5662 0.128 Uiso 1 1 calc R . . . .
Cl1 Cl 0.82129(17) 0.57243(10) 0.46560(12) 0.1198(5) Uani 1 1 d . . . . .
Cl2 Cl 0.63627(17) 0.73223(10) 0.46714(12) 0.1173(5) Uani 1 1 d . . . . .
C47 C 0.8820(6) 0.9330(4) 0.6298(4) 0.1105(17) Uani 1 1 d . . . . .
H47A H 0.9125 0.9945 0.6333 0.133 Uiso 1 1 calc R . . . .
H47B H 0.9656 0.8918 0.6240 0.133 Uiso 1 1 calc R . . . .
Cl3 Cl 0.8289(2) 0.92515(14) 0.53219(15) 0.1550(8) Uani 1 1 d . . . . .
Cl4 Cl 0.7495(2) 0.90792(15) 0.73190(15) 0.1554(8) Uani 1 1 d . . . . .


_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
C1 C2 1.392(4) . ?
C1 C6 1.399(4) . ?
C1 N1 1.422(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.345(4) . ?
C7 N1 1.370(4) . ?
C8 C9 1.433(4) . ?
C8 C39 1.513(4) . ?
C9 H9 0.9300 . ?
C9 N2 1.280(4) . ?
C10 C11 1.380(5) . ?
C10 C15 1.382(5) . ?
C10 N2 1.421(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.507(4) . ?
C16 C32 1.567(4) . ?
C16 N3 1.465(4) . ?
C17 C18 1.385(4) . ?
C17 C22 1.414(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(4) . ?
C22 C23 1.442(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.336(4) . ?
C24 H24 0.9300 . ?
C24 N3 1.382(4) . ?
C25 C26 1.394(4) . ?
C25 C30 1.393(5) . ?
C25 N3 1.416(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.360(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.393(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9800 . ?
C31 C32 1.537(4) . ?
C31 N1 1.492(3) . ?
C31 N4 1.442(3) . ?
C32 H32 0.9800 . ?
C32 C33 1.513(4) . ?
C33 C34 1.394(4) . ?
C33 C38 1.400(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(4) . ?
C38 C39 1.509(4) . ?
C39 H39 0.9800 . ?
C39 N4 1.470(4) . ?
C40 C41 1.376(4) . ?
C40 C45 1.391(4) . ?
C40 N4 1.430(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.359(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.364(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(5) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 Cl1 1.731(6) . ?
C46 Cl2 1.746(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 Cl3 1.710(6) . ?
C47 Cl4 1.720(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.7(3) . . ?
C2 C1 N1 121.1(3) . . ?
C6 C1 N1 121.2(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 H7 118.3 . . ?
C8 C7 N1 123.3(3) . . ?
N1 C7 H7 118.3 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 C39 117.9(3) . . ?
C9 C8 C39 122.6(3) . . ?
C8 C9 H9 118.3 . . ?
N2 C9 C8 123.4(3) . . ?
N2 C9 H9 118.3 . . ?
C11 C10 C15 118.8(3) . . ?
C11 C10 N2 117.6(3) . . ?
C15 C10 N2 123.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C17 C16 H16 108.7 . . ?
C17 C16 C32 109.9(2) . . ?
C32 C16 H16 108.7 . . ?
N3 C16 H16 108.7 . . ?
N3 C16 C17 108.4(2) . . ?
N3 C16 C32 112.4(2) . . ?
C18 C17 C16 123.4(3) . . ?
C18 C17 C22 119.8(3) . . ?
C22 C17 C16 116.7(3) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(3) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C23 117.5(3) . . ?
C21 C22 C17 118.6(3) . . ?
C21 C22 C23 123.5(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 118.9 . . ?
C23 C24 N3 122.3(3) . . ?
N3 C24 H24 118.9 . . ?
C26 C25 N3 119.6(3) . . ?
C30 C25 C26 119.2(3) . . ?
C30 C25 N3 121.2(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 119.5(3) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 H31 107.9 . . ?
N1 C31 H31 107.9 . . ?
N1 C31 C32 112.2(2) . . ?
N4 C31 H31 107.9 . . ?
N4 C31 C32 108.3(2) . . ?
N4 C31 N1 112.6(2) . . ?
C16 C32 H32 108.4 . . ?
C31 C32 C16 107.4(2) . . ?
C31 C32 H32 108.4 . . ?
C33 C32 C16 113.1(2) . . ?
C33 C32 C31 110.9(2) . . ?
C33 C32 H32 108.4 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 C38 118.6(3) . . ?
C38 C33 C32 121.0(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C39 120.3(3) . . ?
C37 C38 C33 119.8(3) . . ?
C37 C38 C39 119.7(3) . . ?
C8 C39 H39 109.6 . . ?
C38 C39 C8 110.8(2) . . ?
C38 C39 H39 109.6 . . ?
N4 C39 C8 107.8(2) . . ?
N4 C39 C38 109.5(2) . . ?
N4 C39 H39 109.6 . . ?
C41 C40 C45 118.8(3) . . ?
C41 C40 N4 123.5(3) . . ?
C45 C40 N4 117.6(3) . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.7(4) . . ?
C45 C44 H44 119.6 . . ?
C40 C45 C44 119.8(3) . . ?
C40 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C1 N1 C31 119.4(2) . . ?
C7 N1 C1 122.4(2) . . ?
C7 N1 C31 118.1(2) . . ?
C9 N2 C10 118.1(3) . . ?
C24 N3 C16 116.4(2) . . ?
C24 N3 C25 121.1(2) . . ?
C25 N3 C16 121.9(2) . . ?
C31 N4 C39 110.4(2) . . ?
C40 N4 C31 118.0(2) . . ?
C40 N4 C39 115.8(2) . . ?
H46A C46 H46B 107.9 . . ?
Cl1 C46 H46A 109.2 . . ?
Cl1 C46 H46B 109.2 . . ?
Cl1 C46 Cl2 111.8(3) . . ?
Cl2 C46 H46A 109.2 . . ?
Cl2 C46 H46B 109.2 . . ?
H47A C47 H47B 107.6 . . ?
Cl3 C47 H47A 108.7 . . ?
Cl3 C47 H47B 108.7 . . ?
Cl3 C47 Cl4 114.3(3) . . ?
Cl4 C47 H47A 108.7 . . ?
Cl4 C47 H47B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.8(5) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
C2 C1 N1 C7 166.8(3) . . . . ?
C2 C1 N1 C31 -10.3(4) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C4 C5 C6 C1 1.1(5) . . . . ?
C6 C1 C2 C3 -0.4(5) . . . . ?
C6 C1 N1 C7 -14.3(4) . . . . ?
C6 C1 N1 C31 168.7(3) . . . . ?
C7 C8 C9 N2 -178.7(3) . . . . ?
C7 C8 C39 C38 -83.4(3) . . . . ?
C7 C8 C39 N4 36.4(3) . . . . ?
C8 C7 N1 C1 173.7(3) . . . . ?
C8 C7 N1 C31 -9.2(4) . . . . ?
C8 C9 N2 C10 -179.2(3) . . . . ?
C8 C39 N4 C31 -61.6(3) . . . . ?
C8 C39 N4 C40 75.7(3) . . . . ?
C9 C8 C39 C38 96.2(3) . . . . ?
C9 C8 C39 N4 -144.0(3) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C11 C10 C15 C14 -2.7(6) . . . . ?
C11 C10 N2 C9 142.3(3) . . . . ?
C11 C12 C13 C14 -1.3(7) . . . . ?
C12 C13 C14 C15 1.7(7) . . . . ?
C13 C14 C15 C10 0.3(6) . . . . ?
C15 C10 C11 C12 3.1(5) . . . . ?
C15 C10 N2 C9 -39.8(5) . . . . ?
C16 C17 C18 C19 -171.2(3) . . . . ?
C16 C17 C22 C21 169.6(3) . . . . ?
C16 C17 C22 C23 -16.7(4) . . . . ?
C16 C32 C33 C34 -75.5(3) . . . . ?
C16 C32 C33 C38 101.5(3) . . . . ?
C17 C16 C32 C31 -64.3(3) . . . . ?
C17 C16 C32 C33 173.0(2) . . . . ?
C17 C16 N3 C24 -46.3(3) . . . . ?
C17 C16 N3 C25 124.8(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C17 C22 C23 C24 -13.2(4) . . . . ?
C18 C17 C22 C21 -6.5(4) . . . . ?
C18 C17 C22 C23 167.2(3) . . . . ?
C18 C19 C20 C21 -3.5(5) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C20 C21 C22 C17 3.5(5) . . . . ?
C20 C21 C22 C23 -169.8(3) . . . . ?
C21 C22 C23 C24 160.2(3) . . . . ?
C22 C17 C18 C19 4.6(4) . . . . ?
C22 C23 C24 N3 12.1(5) . . . . ?
C23 C24 N3 C16 19.9(4) . . . . ?
C23 C24 N3 C25 -151.2(3) . . . . ?
C25 C26 C27 C28 -0.5(6) . . . . ?
C26 C25 C30 C29 -2.0(5) . . . . ?
C26 C25 N3 C16 -138.3(3) . . . . ?
C26 C25 N3 C24 32.3(4) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C28 C29 C30 C25 1.5(6) . . . . ?
C30 C25 C26 C27 1.6(5) . . . . ?
C30 C25 N3 C16 41.0(4) . . . . ?
C30 C25 N3 C24 -148.4(3) . . . . ?
C31 C32 C33 C34 163.8(3) . . . . ?
C31 C32 C33 C38 -19.2(4) . . . . ?
C32 C16 C17 C18 97.4(3) . . . . ?
C32 C16 C17 C22 -78.6(3) . . . . ?
C32 C16 N3 C24 75.4(3) . . . . ?
C32 C16 N3 C25 -113.5(3) . . . . ?
C32 C31 N1 C1 -77.5(3) . . . . ?
C32 C31 N1 C7 105.3(3) . . . . ?
C32 C31 N4 C39 -71.6(3) . . . . ?
C32 C31 N4 C40 152.1(2) . . . . ?
C32 C33 C34 C35 174.2(3) . . . . ?
C32 C33 C38 C37 -174.2(3) . . . . ?
C32 C33 C38 C39 9.0(4) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C33 C38 C39 C8 91.7(3) . . . . ?
C33 C38 C39 N4 -27.0(4) . . . . ?
C34 C33 C38 C37 2.9(4) . . . . ?
C34 C33 C38 C39 -173.9(3) . . . . ?
C34 C35 C36 C37 1.3(5) . . . . ?
C35 C36 C37 C38 -1.3(5) . . . . ?
C36 C37 C38 C33 -0.8(5) . . . . ?
C36 C37 C38 C39 176.0(3) . . . . ?
C37 C38 C39 C8 -85.1(3) . . . . ?
C37 C38 C39 N4 156.2(3) . . . . ?
C38 C33 C34 C35 -2.9(5) . . . . ?
C38 C39 N4 C31 58.9(3) . . . . ?
C38 C39 N4 C40 -163.7(2) . . . . ?
C39 C8 C9 N2 1.7(5) . . . . ?
C40 C41 C42 C43 -0.8(6) . . . . ?
C41 C40 C45 C44 -0.4(5) . . . . ?
C41 C40 N4 C31 15.0(4) . . . . ?
C41 C40 N4 C39 -119.0(3) . . . . ?
C41 C42 C43 C44 0.2(6) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C43 C44 C45 C40 -0.1(6) . . . . ?
C45 C40 C41 C42 0.9(5) . . . . ?
C45 C40 N4 C31 -162.8(3) . . . . ?
C45 C40 N4 C39 63.2(3) . . . . ?
N1 C1 C2 C3 178.5(3) . . . . ?
N1 C1 C6 C5 -179.5(3) . . . . ?
N1 C7 C8 C9 178.9(3) . . . . ?
N1 C7 C8 C39 -1.5(4) . . . . ?
N1 C31 C32 C16 159.8(2) . . . . ?
N1 C31 C32 C33 -76.1(3) . . . . ?
N1 C31 N4 C39 53.0(3) . . . . ?
N1 C31 N4 C40 -83.3(3) . . . . ?
N2 C10 C11 C12 -178.9(3) . . . . ?
N2 C10 C15 C14 179.4(3) . . . . ?
N3 C16 C17 C18 -139.4(3) . . . . ?
N3 C16 C17 C22 44.6(3) . . . . ?
N3 C16 C32 C31 174.9(2) . . . . ?
N3 C16 C32 C33 52.2(3) . . . . ?
N3 C25 C26 C27 -179.2(3) . . . . ?
N3 C25 C30 C29 178.7(3) . . . . ?
N4 C31 C32 C16 -75.3(3) . . . . ?
N4 C31 C32 C33 48.8(3) . . . . ?
N4 C31 N1 C1 160.1(2) . . . . ?
N4 C31 N1 C7 -17.1(3) . . . . ?
N4 C40 C41 C42 -176.9(3) . . . . ?
N4 C40 C45 C44 177.4(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
