# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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 2224140'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;Zhenzhou University
China
;
_audit_update_record             
;
2022-12-03 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H44 N24 O12, C24 H24 N4 O2, 2(N O3) [+ solvent]'
_chemical_formula_sum            'C64 H68 N30 O20'
_chemical_formula_weight         1577.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.915(5)
_cell_length_b                   16.175(6)
_cell_length_c                   17.674(6)
_cell_angle_alpha                79.58(2)
_cell_angle_beta                 77.218(15)
_cell_angle_gamma                70.518(19)
_cell_volume                     4154(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9648
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      68.21

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1644
_exptl_transmission_factor_min   0.6658
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.822
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98783
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         68.539
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             15074
_reflns_number_gt                10122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1104P)²+3.8591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15074
_refine_ls_number_parameters     1033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.2195
_refine_ls_wR_factor_gt          0.1952
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.25190(17) 0.50370(17) 0.08129(13) 0.0372(6) Uani 1 1 d . . . . .
C1 C 0.2701(2) 0.5136(2) 0.14184(17) 0.0290(7) Uani 1 1 d . . . . .
N1 N 0.35534(19) 0.49091(18) 0.15901(15) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.3557(2) 0.5186(2) 0.23226(17) 0.0288(7) Uani 1 1 d . . . . .
H2 H 0.390203 0.561862 0.224809 0.035 Uiso 1 1 calc R U . . .
N2 N 0.20950(19) 0.5497(2) 0.20382(15) 0.0320(6) Uani 1 1 d . . . . .
O2 O 0.03714(17) 0.50194(17) 0.13525(13) 0.0387(6) Uani 1 1 d . . . . .
O3 O 0.00430(17) 0.30034(16) 0.13165(13) 0.0366(6) Uani 1 1 d . . . . .
C3 C 0.2542(2) 0.5602(2) 0.26266(18) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.239827 0.623827 0.269465 0.038 Uiso 1 1 calc R U . . .
N3 N 0.3833(2) 0.4468(2) 0.29298(15) 0.0351(6) Uani 1 1 d . . . . .
O4 O 0.17359(17) 0.11178(16) 0.07650(13) 0.0365(5) Uani 1 1 d . . . . .
C4 C 0.3144(3) 0.4424(3) 0.3540(2) 0.0375(8) Uani 1 1 d . . . . .
N4 N 0.2387(2) 0.5075(2) 0.33652(15) 0.0384(7) Uani 1 1 d . . . . .
C8 C 0.0162(2) 0.5629(2) 0.32280(18) 0.0312(7) Uani 1 1 d . . . . .
N8 N -0.02528(19) 0.44117(19) 0.39859(15) 0.0320(6) Uani 1 1 d . . . . .
O8 O 0.22914(19) 0.0394(2) 0.40732(14) 0.0502(7) Uani 1 1 d . . . . .
O7 O 0.0525(2) 0.20118(18) 0.47050(14) 0.0515(7) Uani 1 1 d . . . . .
N7 N 0.08260(19) 0.5061(2) 0.37058(16) 0.0353(7) Uani 1 1 d . . . . .
C7 C 0.0185(2) 0.5130(2) 0.20482(18) 0.0300(7) Uani 1 1 d . . . . .
O6 O 0.41447(16) 0.31887(15) 0.03260(13) 0.0347(5) Uani 1 1 d . . . . .
C6 C 0.1547(3) 0.5304(3) 0.3908(2) 0.0447(10) Uani 1 1 d . . . . .
H6A H 0.134293 0.594873 0.393398 0.054 Uiso 1 1 calc R U . . .
H6AB H 0.165576 0.500622 0.443458 0.054 Uiso 1 1 calc R U . . .
N6 N -0.03885(18) 0.47767(18) 0.26011(15) 0.0298(6) Uani 1 1 d . . . . .
O5 O 0.38431(16) 0.12728(15) 0.03133(13) 0.0333(5) Uani 1 1 d . . . . .
C5 C 0.1182(2) 0.6031(2) 0.19526(18) 0.0326(7) Uani 1 1 d . . . . .
H5A H 0.113441 0.613415 0.139197 0.039 Uiso 1 1 calc R U . . .
H5AB H 0.106016 0.661238 0.213133 0.039 Uiso 1 1 calc R U . . .
N5 N 0.04972(19) 0.56364(19) 0.23856(15) 0.0328(6) Uani 1 1 d . . . . .
O9 O 0.09496(19) 0.3854(2) 0.46454(15) 0.0557(8) Uani 1 1 d . . . . .
N9 N -0.06436(18) 0.33879(18) 0.25539(15) 0.0294(6) Uani 1 1 d . . . . .
C9 C -0.0552(2) 0.5105(2) 0.33630(18) 0.0301(7) Uani 1 1 d . . . . .
O10 O 0.45594(19) 0.0284(2) 0.35466(14) 0.0473(7) Uani 1 1 d . . . . .
C10 C 0.0547(2) 0.4390(3) 0.41559(19) 0.0369(8) Uani 1 1 d . . . . .
N10 N -0.01299(19) 0.19736(18) 0.23811(16) 0.0320(6) Uani 1 1 d . . . . .
O11 O 0.3201(2) 0.3911(2) 0.41443(15) 0.0523(7) Uani 1 1 d . . . . .
C11 C -0.0201(3) 0.6565(3) 0.3452(2) 0.0440(9) Uani 1 1 d . . . . .
H11A H 0.029075 0.683097 0.333386 0.066 Uiso 1 1 calc R U . . .
H11B H -0.044772 0.655004 0.401232 0.066 Uiso 1 1 calc R U . . .
H11C H -0.067959 0.691708 0.315485 0.066 Uiso 1 1 calc R U . . .
N11 N -0.04031(19) 0.29878(18) 0.38950(15) 0.0312(6) Uani 1 1 d . . . . .
O12 O 0.5065(2) 0.21302(17) 0.35703(14) 0.0464(7) Uani 1 1 d . . . . .
C12 C -0.1525(2) 0.5641(2) 0.3602(2) 0.0397(8) Uani 1 1 d . . . . .
H12A H -0.170026 0.613017 0.319316 0.059 Uiso 1 1 calc R U . . .
H12B H -0.159159 0.587782 0.409220 0.059 Uiso 1 1 calc R U . . .
H12C H -0.191437 0.526462 0.367563 0.059 Uiso 1 1 calc R U . . .
N12 N 0.0045(2) 0.15700(19) 0.37482(16) 0.0364(7) Uani 1 1 d . . . . .
N13 N 0.10761(19) 0.06615(19) 0.20042(16) 0.0327(6) Uani 1 1 d . . . . .
O13 O 0.18432(16) 0.30307(16) 0.90496(13) 0.0344(5) Uani 1 1 d . . . . .
C13 C -0.0932(2) 0.4338(2) 0.2365(2) 0.0308(7) Uani 1 1 d . . . . .
H13A H -0.156833 0.457635 0.262165 0.037 Uiso 1 1 calc R U . . .
H13B H -0.091183 0.447872 0.179387 0.037 Uiso 1 1 calc R U . . .
N16 N 0.27720(19) -0.0243(2) 0.29228(15) 0.0323(6) Uani 1 1 d . . . . .
O16 O -0.2551(3) 1.1917(3) -0.3862(3) 0.1005(14) Uani 1 1 d . . . . .
C16 C -0.0901(2) 0.2949(2) 0.33161(19) 0.0304(7) Uani 1 1 d . . . . .
H16 H -0.157010 0.315612 0.350148 0.037 Uiso 1 1 calc R U . . .
N15 N 0.1296(2) 0.03006(19) 0.33576(16) 0.0344(6) Uani 1 1 d . . . . .
O15 O -0.1813(4) 1.2781(3) -0.3901(3) 0.121(2) Uani 1 1 d . . . . .
C15 C -0.0217(2) 0.2813(2) 0.20096(19) 0.0286(7) Uani 1 1 d . . . . .
N14 N 0.25198(19) -0.00077(18) 0.15894(15) 0.0300(6) Uani 1 1 d . . . . .
O14 O 0.3295(2) 0.1767(3) 0.61967(18) 0.0680(10) Uani 1 1 d . . . . .
C14 C -0.0672(2) 0.3730(2) 0.43397(19) 0.0348(8) Uani 1 1 d . . . . .
H14A H -0.051446 0.351280 0.486687 0.042 Uiso 1 1 calc R U . . .
H14B H -0.133710 0.399498 0.440371 0.042 Uiso 1 1 calc R U . . .
N17 N 0.40718(18) 0.00438(18) 0.12284(15) 0.0283(6) Uani 1 1 d . . . . .
O17 O -0.1792(3) 1.2249(4) -0.4931(2) 0.1017(15) Uani 1 1 d . . . . .
C17 C -0.0559(2) 0.1962(2) 0.31927(19) 0.0318(7) Uani 1 1 d . . . . .
H17 H -0.106896 0.170278 0.329650 0.038 Uiso 1 1 calc R U . . .
N18 N 0.50767(18) 0.07860(17) 0.09398(15) 0.0276(6) Uani 1 1 d . . . . .
O18 O 0.7614(2) 0.2880(2) -0.11425(19) 0.0643(9) Uani 1 1 d . . . . .
C18 C 0.0101(3) 0.2167(2) 0.41724(19) 0.0372(8) Uani 1 1 d . . . . .
N19 N 0.4360(2) -0.0354(2) 0.25612(15) 0.0342(6) Uani 1 1 d . . . . .
O19 O 0.6636(2) 0.2982(3) -0.00977(18) 0.0731(10) Uani 1 1 d . . . . .
C19 C 0.0163(2) 0.1216(2) 0.1954(2) 0.0339(7) Uani 1 1 d . . . . .
H19A H -0.025362 0.085812 0.215509 0.041 Uiso 1 1 calc R U . . .
H19B H 0.011961 0.142504 0.139721 0.041 Uiso 1 1 calc R U . . .
C01M C 0.4286(2) 0.0756(2) 0.07876(18) 0.0285(7) Uani 1 1 d . . . . .
N20 N 0.53309(18) 0.04246(18) 0.22914(15) 0.0299(6) Uani 1 1 d . . . . .
O20 O 0.6560(3) 0.2298(3) -0.1013(2) 0.0887(13) Uani 1 1 d . . . . .
C20 C 0.0477(2) 0.0632(2) 0.39022(19) 0.0356(8) Uani 1 1 d . . . . .
H20A H 0.062109 0.050014 0.443652 0.043 Uiso 1 1 calc R U . . .
H20B H 0.004625 0.031666 0.388490 0.043 Uiso 1 1 calc R U . . .
N21 N 0.52007(17) 0.22170(18) 0.10312(14) 0.0264(5) Uani 1 1 d . . . . .
C21 C 0.1777(2) 0.0653(2) 0.13931(18) 0.0296(7) Uani 1 1 d . . . . .
N22 N 0.47751(19) 0.36413(19) 0.11749(16) 0.0309(6) Uani 1 1 d . . . . .
C22 C 0.1328(2) -0.0021(2) 0.26399(19) 0.0297(7) Uani 1 1 d . . . . .
H22 H 0.098251 -0.045471 0.272504 0.036 Uiso 1 1 calc R U . . .
N23 N 0.5640(2) 0.17984(19) 0.23080(16) 0.0344(6) Uani 1 1 d . . . . .
C23 C 0.2348(2) -0.0455(2) 0.23664(18) 0.0281(7) Uani 1 1 d . . . . .
H23 H 0.250238 -0.110712 0.236431 0.034 Uiso 1 1 calc R U . . .
N24 N 0.5066(2) 0.31968(19) 0.25147(16) 0.0356(7) Uani 1 1 d . . . . .
C24 C 0.2134(2) 0.0173(2) 0.35118(19) 0.0353(8) Uani 1 1 d . . . . .
C25 C 0.3371(2) -0.0247(2) 0.10619(18) 0.0302(7) Uani 1 1 d . . . . .
H25A H 0.326489 0.000372 0.052480 0.036 Uiso 1 1 calc R U . . .
H25B H 0.359265 -0.089810 0.107545 0.036 Uiso 1 1 calc R U . . .
N25 N -0.1694(2) 0.0964(2) 1.04929(18) 0.0421(7) Uani 1 1 d . . . . .
N26 N 0.6548(2) 0.4077(2) 0.45115(17) 0.0429(7) Uani 1 1 d . . . . .
C26 C 0.3682(2) -0.0737(3) 0.30338(19) 0.0364(8) Uani 1 1 d . . . . .
H26A H 0.382017 -0.134454 0.290626 0.044 Uiso 1 1 calc R U . . .
H26B H 0.372076 -0.077663 0.359143 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5434(2) 0.0091(2) 0.15433(18) 0.0282(7) Uani 1 1 d . . . . .
N29 N -0.2023(2) 1.2293(2) -0.42263(18) 0.0460(8) Uani 1 1 d . . . . .
C28 C 0.5108(3) -0.1416(2) 0.1602(2) 0.0379(8) Uani 1 1 d . . . . .
H28A H 0.535091 -0.146189 0.104595 0.057 Uiso 1 1 calc R U . . .
H28B H 0.462382 -0.169255 0.176564 0.057 Uiso 1 1 calc R U . . .
H28C H 0.559154 -0.171822 0.190755 0.057 Uiso 1 1 calc R U . . .
N28 N 0.3745(4) 0.1643(6) 0.4625(3) 0.155(4) Uani 1 1 d . . . . .
H28D H 0.324379 0.207367 0.449396 0.232 Uiso 1 1 calc R U . . .
H28E H 0.409918 0.140975 0.418790 0.232 Uiso 1 1 calc R U . . .
H28F H 0.406207 0.187840 0.485009 0.232 Uiso 1 1 calc R U . . .
C27 C 0.4731(2) -0.0450(2) 0.17375(18) 0.0289(7) Uani 1 1 d . . . . .
N27 N 0.2180(2) 0.2712(2) 1.06520(17) 0.0454(8) Uani 1 1 d . . . . .
H27A H 0.191738 0.234372 1.052987 0.068 Uiso 1 1 calc R U . . .
H27B H 0.200130 0.277944 1.116905 0.068 Uiso 1 1 calc R U . . .
H27C H 0.279243 0.247795 1.054555 0.068 Uiso 1 1 calc R U . . .
C30 C 0.6409(2) -0.0427(2) 0.1259(2) 0.0363(8) Uani 1 1 d . . . . .
H30A H 0.644004 -0.070836 0.080293 0.054 Uiso 1 1 calc R U . . .
H30B H 0.663756 -0.088057 0.167655 0.054 Uiso 1 1 calc R U . . .
H30C H 0.677802 -0.002531 0.111461 0.054 Uiso 1 1 calc R U . . .
N30 N 0.6921(2) 0.2728(2) -0.07598(17) 0.0404(7) Uani 1 1 d . . . . .
C31 C 0.5444(2) 0.1497(2) 0.05697(18) 0.0287(7) Uani 1 1 d . . . . .
H31A H 0.611248 0.125600 0.045607 0.034 Uiso 1 1 calc R U . . .
H31B H 0.523057 0.172852 0.006506 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4727(2) 0.0139(2) 0.28584(19) 0.0330(7) Uani 1 1 d . . . . .
C33 C 0.5924(2) 0.0845(2) 0.2479(2) 0.0335(7) Uani 1 1 d . . . . .
H33A H 0.595831 0.068904 0.304138 0.040 Uiso 1 1 calc R U . . .
H33B H 0.653986 0.060468 0.218144 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5781(2) 0.2262(2) 0.15414(19) 0.0314(7) Uani 1 1 d . . . . .
H35 H 0.643330 0.208074 0.129091 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4658(2) 0.3039(2) 0.07960(17) 0.0280(7) Uani 1 1 d . . . . .
C36 C 0.5436(2) 0.3245(2) 0.16845(19) 0.0320(7) Uani 1 1 d . . . . .
H36 H 0.593744 0.351733 0.155439 0.038 Uiso 1 1 calc R U . . .
C38 C 0.4357(2) 0.4578(2) 0.10331(18) 0.0301(7) Uani 1 1 d . . . . .
H38A H 0.419957 0.472227 0.050309 0.036 Uiso 1 1 calc R U . . .
H38B H 0.479843 0.488301 0.104601 0.036 Uiso 1 1 calc R U . . .
C37 C 0.5229(2) 0.2350(2) 0.2871(2) 0.0351(8) Uani 1 1 d . . . . .
C39 C 0.4762(2) 0.3940(2) 0.2956(2) 0.0353(8) Uani 1 1 d . . . . .
H39A H 0.515716 0.431900 0.275220 0.042 Uiso 1 1 calc R U . . .
H39B H 0.482606 0.372135 0.350747 0.042 Uiso 1 1 calc R U . . .
C40 C 0.1783(2) 0.2239(2) 0.80772(19) 0.0304(7) Uani 1 1 d . . . . .
C41 C 0.2141(2) 0.1898(2) 0.7362(2) 0.0358(8) Uani 1 1 d . . . . .
H41 H 0.187557 0.152845 0.720033 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2885(2) 0.2098(3) 0.6888(2) 0.0389(8) Uani 1 1 d . . . . .
C43 C 0.3265(2) 0.2664(2) 0.71048(19) 0.0345(8) Uani 1 1 d . . . . .
C44 C 0.2911(2) 0.2996(2) 0.78224(18) 0.0296(7) Uani 1 1 d . . . . .
H44 H 0.316623 0.338182 0.797383 0.036 Uiso 1 1 calc R U . . .
C45 C 0.2191(2) 0.2773(2) 0.83197(18) 0.0286(7) Uani 1 1 d . . . . .
C46 C 0.1028(2) 0.2012(2) 0.85680(19) 0.0317(7) Uani 1 1 d . . . . .
C47 C 0.0402(2) 0.1798(2) 0.89540(19) 0.0322(7) Uani 1 1 d . . . . .
C48 C -0.1264(3) 0.0581(3) 0.9845(2) 0.0408(8) Uani 1 1 d . . . . .
H48 H -0.142925 0.010287 0.974643 0.049 Uiso 1 1 calc R U . . .
C49 C -0.0594(3) 0.0838(3) 0.9312(2) 0.0390(8) Uani 1 1 d . . . . .
H49 H -0.031777 0.054908 0.885609 0.047 Uiso 1 1 calc R U . . .
C50 C -0.0329(2) 0.1530(2) 0.94511(19) 0.0296(7) Uani 1 1 d . . . . .
C51 C -0.0779(2) 0.1943(2) 1.0119(2) 0.0355(8) Uani 1 1 d . . . . .
H51 H -0.062976 0.242245 1.023561 0.043 Uiso 1 1 calc R U . . .
C52 C -0.1447(3) 0.1639(3) 1.0607(2) 0.0410(8) Uani 1 1 d . . . . .
H52 H -0.175302 0.193075 1.105712 0.049 Uiso 1 1 calc R U . . .
C53 C 0.3997(2) 0.2913(3) 0.65883(19) 0.0350(8) Uani 1 1 d . . . . .
C54 C 0.4594(2) 0.3138(3) 0.61602(19) 0.0359(8) Uani 1 1 d . . . . .
C55 C 0.6281(3) 0.3414(3) 0.4392(2) 0.0442(9) Uani 1 1 d . . . . .
H55 H 0.653859 0.315810 0.391754 0.053 Uiso 1 1 calc R U . . .
C56 C 0.5655(3) 0.3078(3) 0.4917(2) 0.0401(8) Uani 1 1 d . . . . .
H56 H 0.548312 0.261318 0.479930 0.048 Uiso 1 1 calc R U . . .
C57 C 0.5279(2) 0.3439(2) 0.56243(18) 0.0314(7) Uani 1 1 d . . . . .
C58 C 0.5572(3) 0.4113(3) 0.5759(2) 0.0401(8) Uani 1 1 d . . . . .
H58 H 0.534598 0.436740 0.623672 0.048 Uiso 1 1 calc R U . . .
C59 C 0.6193(3) 0.4410(3) 0.5194(2) 0.0427(9) Uani 1 1 d . . . . .
H59 H 0.637858 0.487402 0.529556 0.051 Uiso 1 1 calc R U . . .
C60 C 0.2846(3) 0.1311(5) 0.5878(3) 0.083(2) Uani 1 1 d . . . . .
H60A H 0.226373 0.171578 0.574486 0.100 Uiso 1 1 calc R U . . .
H60B H 0.272781 0.081358 0.625613 0.100 Uiso 1 1 calc R U . . .
C61 C 0.3484(4) 0.0977(6) 0.5155(4) 0.120(3) Uani 1 1 d . . . . .
H61A H 0.403211 0.052385 0.531089 0.144 Uiso 1 1 calc R U . . .
H61B H 0.318892 0.068847 0.488993 0.144 Uiso 1 1 calc R U . . .
C62 C 0.2280(2) 0.3528(2) 0.9325(2) 0.0351(8) Uani 1 1 d . . . . .
H62A H 0.216694 0.412636 0.903203 0.042 Uiso 1 1 calc R U . . .
H62B H 0.294165 0.323224 0.925200 0.042 Uiso 1 1 calc R U . . .
C63 C 0.1898(2) 0.3589(2) 1.01793(19) 0.0337(7) Uani 1 1 d . . . . .
H63A H 0.210909 0.401359 1.036636 0.040 Uiso 1 1 calc R U . . .
H63B H 0.122875 0.381233 1.025072 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.219(4) . ?
C1 N2 1.363(4) . ?
C1 N1 1.370(4) . ?
N1 C38 1.438(4) . ?
N1 C2 1.446(4) . ?
C2 N3 1.452(4) . ?
C2 C3 1.540(5) . ?
N2 C3 1.445(4) . ?
N2 C5 1.447(4) . ?
O2 C7 1.231(4) . ?
O3 C15 1.221(4) . ?
C3 N4 1.445(4) . ?
N3 C4 1.368(5) . ?
N3 C39 1.446(5) . ?
O4 C21 1.225(4) . ?
C4 O11 1.229(5) . ?
C4 N4 1.363(5) . ?
N4 C6 1.441(4) . ?
C8 N7 1.462(5) . ?
C8 N5 1.465(4) . ?
C8 C11 1.522(5) . ?
C8 C9 1.587(5) . ?
N8 C10 1.360(5) . ?
N8 C14 1.451(5) . ?
N8 C9 1.458(4) . ?
O8 C24 1.214(4) . ?
O7 C18 1.220(4) . ?
N7 C10 1.365(5) . ?
N7 C6 1.460(4) . ?
C7 N5 1.361(4) . ?
C7 N6 1.366(4) . ?
O6 C34 1.229(4) . ?
N6 C13 1.450(4) . ?
N6 C9 1.475(4) . ?
O5 C01M 1.230(4) . ?
C5 N5 1.449(4) . ?
O9 C10 1.230(4) . ?
N9 C15 1.366(4) . ?
N9 C16 1.446(4) . ?
N9 C13 1.447(4) . ?
C9 C12 1.508(5) . ?
O10 C32 1.234(4) . ?
N10 C15 1.373(4) . ?
N10 C19 1.444(4) . ?
N10 C17 1.446(4) . ?
N11 C18 1.369(5) . ?
N11 C14 1.447(4) . ?
N11 C16 1.447(4) . ?
O12 C37 1.217(4) . ?
N12 C18 1.360(5) . ?
N12 C17 1.441(5) . ?
N12 C20 1.444(4) . ?
N13 C21 1.368(4) . ?
N13 C19 1.443(4) . ?
N13 C22 1.448(4) . ?
O13 C45 1.367(4) . ?
O13 C62 1.426(4) . ?
N16 C24 1.377(4) . ?
N16 C26 1.440(5) . ?
N16 C23 1.453(4) . ?
O16 N29 1.204(5) . ?
C16 C17 1.545(5) . ?
N15 C24 1.361(5) . ?
N15 C22 1.440(4) . ?
N15 C20 1.441(4) . ?
O15 N29 1.220(5) . ?
N14 C21 1.365(4) . ?
N14 C25 1.440(4) . ?
N14 C23 1.446(4) . ?
O14 C42 1.362(4) . ?
O14 C60 1.432(5) . ?
N17 C01M 1.368(4) . ?
N17 C25 1.449(4) . ?
N17 C27 1.465(4) . ?
O17 N29 1.226(5) . ?
N18 C01M 1.362(4) . ?
N18 C31 1.450(4) . ?
N18 C29 1.461(4) . ?
O18 N30 1.236(4) . ?
N19 C32 1.360(4) . ?
N19 C26 1.451(5) . ?
N19 C27 1.460(4) . ?
O19 N30 1.248(4) . ?
N20 C32 1.357(4) . ?
N20 C33 1.453(4) . ?
N20 C29 1.473(4) . ?
O20 N30 1.227(4) . ?
N21 C34 1.371(4) . ?
N21 C31 1.440(4) . ?
N21 C35 1.452(4) . ?
N22 C34 1.359(4) . ?
N22 C38 1.437(4) . ?
N22 C36 1.446(4) . ?
C22 C23 1.541(5) . ?
N23 C37 1.363(4) . ?
N23 C35 1.434(4) . ?
N23 C33 1.449(4) . ?
N24 C37 1.365(5) . ?
N24 C39 1.439(4) . ?
N24 C36 1.454(4) . ?
N25 C52 1.338(5) . ?
N25 C48 1.338(5) . ?
N26 C59 1.340(5) . ?
N26 C55 1.342(5) . ?
C29 C30 1.516(4) . ?
C29 C27 1.585(5) . ?
C28 C27 1.518(4) . ?
N28 C61 1.405(11) . ?
N27 C63 1.491(5) . ?
C35 C36 1.547(5) . ?
C40 C41 1.396(5) . ?
C40 C45 1.408(5) . ?
C40 C46 1.431(5) . ?
C41 C42 1.388(5) . ?
C42 C43 1.396(5) . ?
C43 C44 1.394(5) . ?
C43 C53 1.436(5) . ?
C44 C45 1.390(5) . ?
C46 C47 1.193(5) . ?
C47 C50 1.434(5) . ?
C48 C49 1.382(5) . ?
C49 C50 1.398(5) . ?
C50 C51 1.395(5) . ?
C51 C52 1.380(5) . ?
C53 C54 1.191(5) . ?
C54 C57 1.434(5) . ?
C55 C56 1.385(5) . ?
C56 C57 1.401(5) . ?
C57 C58 1.395(5) . ?
C58 C59 1.382(5) . ?
C60 C61 1.504(6) . ?
C62 C63 1.506(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
O1 C1 N2 126.1(3) . . ?
O1 C1 N1 125.7(3) . . ?
N2 C1 N1 108.2(3) . . ?
C1 N1 C38 122.5(3) . . ?
C1 N1 C2 112.7(3) . . ?
C38 N1 C2 123.8(3) . . ?
N1 C2 N3 114.7(3) . . ?
N1 C2 C3 102.6(2) . . ?
N3 C2 C3 103.0(3) . . ?
C1 N2 C3 111.7(3) . . ?
C1 N2 C5 120.9(3) . . ?
C3 N2 C5 122.5(3) . . ?
N4 C3 N2 113.9(3) . . ?
N4 C3 C2 103.3(3) . . ?
N2 C3 C2 104.3(2) . . ?
C4 N3 C39 122.3(3) . . ?
C4 N3 C2 113.0(3) . . ?
C39 N3 C2 124.0(3) . . ?
O11 C4 N4 126.3(4) . . ?
O11 C4 N3 126.4(4) . . ?
N4 C4 N3 107.3(3) . . ?
C4 N4 C6 123.5(3) . . ?
C4 N4 C3 113.4(3) . . ?
C6 N4 C3 122.5(3) . . ?
N7 C8 N5 113.8(3) . . ?
N7 C8 C11 111.2(3) . . ?
N5 C8 C11 110.5(3) . . ?
N7 C8 C9 102.4(3) . . ?
N5 C8 C9 102.3(2) . . ?
C11 C8 C9 116.2(3) . . ?
C10 N8 C14 120.9(3) . . ?
C10 N8 C9 112.8(3) . . ?
C14 N8 C9 125.8(3) . . ?
C10 N7 C6 119.2(3) . . ?
C10 N7 C8 112.3(3) . . ?
C6 N7 C8 125.5(3) . . ?
O2 C7 N5 125.7(3) . . ?
O2 C7 N6 125.0(3) . . ?
N5 C7 N6 109.2(3) . . ?
N4 C6 N7 113.8(3) . . ?
C7 N6 C13 119.8(3) . . ?
C7 N6 C9 112.3(3) . . ?
C13 N6 C9 125.8(3) . . ?
N2 C5 N5 113.6(3) . . ?
C7 N5 C5 121.4(3) . . ?
C7 N5 C8 113.0(3) . . ?
C5 N5 C8 125.2(3) . . ?
C15 N9 C16 112.6(3) . . ?
C15 N9 C13 123.6(3) . . ?
C16 N9 C13 123.1(3) . . ?
N8 C9 N6 113.5(3) . . ?
N8 C9 C12 110.6(3) . . ?
N6 C9 C12 112.5(3) . . ?
N8 C9 C8 102.3(3) . . ?
N6 C9 C8 102.2(2) . . ?
C12 C9 C8 115.2(3) . . ?
O9 C10 N8 125.2(4) . . ?
O9 C10 N7 125.5(3) . . ?
N8 C10 N7 109.3(3) . . ?
C15 N10 C19 121.9(3) . . ?
C15 N10 C17 112.9(3) . . ?
C19 N10 C17 123.6(3) . . ?
C18 N11 C14 121.4(3) . . ?
C18 N11 C16 112.1(3) . . ?
C14 N11 C16 122.4(3) . . ?
C18 N12 C17 113.0(3) . . ?
C18 N12 C20 122.7(3) . . ?
C17 N12 C20 124.0(3) . . ?
C21 N13 C19 122.0(3) . . ?
C21 N13 C22 112.8(3) . . ?
C19 N13 C22 124.7(3) . . ?
C45 O13 C62 117.2(3) . . ?
N9 C13 N6 114.1(3) . . ?
C24 N16 C26 121.8(3) . . ?
C24 N16 C23 111.2(3) . . ?
C26 N16 C23 121.6(3) . . ?
N9 C16 N11 113.6(3) . . ?
N9 C16 C17 103.7(2) . . ?
N11 C16 C17 103.3(3) . . ?
C24 N15 C22 112.6(3) . . ?
C24 N15 C20 122.8(3) . . ?
C22 N15 C20 124.3(3) . . ?
O3 C15 N9 126.6(3) . . ?
O3 C15 N10 125.7(3) . . ?
N9 C15 N10 107.7(3) . . ?
C21 N14 C25 123.0(3) . . ?
C21 N14 C23 112.8(3) . . ?
C25 N14 C23 124.1(3) . . ?
C42 O14 C60 118.0(3) . . ?
N11 C14 N8 114.0(3) . . ?
C01M N17 C25 120.3(3) . . ?
C01M N17 C27 112.5(3) . . ?
C25 N17 C27 126.1(3) . . ?
N12 C17 N10 115.3(3) . . ?
N12 C17 C16 103.2(3) . . ?
N10 C17 C16 103.0(3) . . ?
C01M N18 C31 120.8(3) . . ?
C01M N18 C29 112.8(3) . . ?
C31 N18 C29 126.1(3) . . ?
O7 C18 N12 126.8(3) . . ?
O7 C18 N11 125.2(3) . . ?
N12 C18 N11 108.0(3) . . ?
C32 N19 C26 122.1(3) . . ?
C32 N19 C27 112.6(3) . . ?
C26 N19 C27 125.3(3) . . ?
N13 C19 N10 113.9(3) . . ?
O5 C01M N18 125.6(3) . . ?
O5 C01M N17 125.1(3) . . ?
N18 C01M N17 109.3(3) . . ?
C32 N20 C33 121.1(3) . . ?
C32 N20 C29 112.2(3) . . ?
C33 N20 C29 125.5(3) . . ?
N15 C20 N12 113.7(3) . . ?
C34 N21 C31 121.3(3) . . ?
C34 N21 C35 111.7(3) . . ?
C31 N21 C35 121.8(3) . . ?
O4 C21 N14 125.8(3) . . ?
O4 C21 N13 126.4(3) . . ?
N14 C21 N13 107.7(3) . . ?
C34 N22 C38 124.0(3) . . ?
C34 N22 C36 112.5(3) . . ?
C38 N22 C36 123.3(3) . . ?
N15 C22 N13 114.7(3) . . ?
N15 C22 C23 103.4(3) . . ?
N13 C22 C23 103.1(3) . . ?
C37 N23 C35 112.9(3) . . ?
C37 N23 C33 122.9(3) . . ?
C35 N23 C33 124.1(3) . . ?
N14 C23 N16 113.1(3) . . ?
N14 C23 C22 103.4(3) . . ?
N16 C23 C22 103.7(2) . . ?
C37 N24 C39 121.8(3) . . ?
C37 N24 C36 112.8(3) . . ?
C39 N24 C36 123.8(3) . . ?
O8 C24 N15 125.5(3) . . ?
O8 C24 N16 125.8(3) . . ?
N15 C24 N16 108.7(3) . . ?
N14 C25 N17 115.0(2) . . ?
C52 N25 C48 116.2(3) . . ?
C59 N26 C55 116.7(3) . . ?
N16 C26 N19 113.7(3) . . ?
N18 C29 N20 112.9(2) . . ?
N18 C29 C30 110.9(3) . . ?
N20 C29 C30 111.6(3) . . ?
N18 C29 C27 102.7(2) . . ?
N20 C29 C27 102.5(2) . . ?
C30 C29 C27 115.8(3) . . ?
O16 N29 O15 118.9(5) . . ?
O16 N29 O17 118.7(5) . . ?
O15 N29 O17 121.9(5) . . ?
N19 C27 N17 112.3(3) . . ?
N19 C27 C28 111.2(3) . . ?
N17 C27 C28 111.1(3) . . ?
N19 C27 C29 102.8(2) . . ?
N17 C27 C29 102.7(3) . . ?
C28 C27 C29 116.4(3) . . ?
O20 N30 O18 120.3(4) . . ?
O20 N30 O19 121.8(4) . . ?
O18 N30 O19 117.9(3) . . ?
N21 C31 N18 114.1(3) . . ?
O10 C32 N20 124.8(3) . . ?
O10 C32 N19 125.2(3) . . ?
N20 C32 N19 109.9(3) . . ?
N23 C33 N20 114.3(3) . . ?
N23 C35 N21 114.1(3) . . ?
N23 C35 C36 103.8(3) . . ?
N21 C35 C36 103.3(3) . . ?
O6 C34 N22 126.5(3) . . ?
O6 C34 N21 124.7(3) . . ?
N22 C34 N21 108.8(3) . . ?
N22 C36 N24 115.1(3) . . ?
N22 C36 C35 103.3(2) . . ?
N24 C36 C35 102.3(3) . . ?
N22 C38 N1 113.4(3) . . ?
O12 C37 N23 126.3(3) . . ?
O12 C37 N24 125.9(3) . . ?
N23 C37 N24 107.8(3) . . ?
N24 C39 N3 113.7(3) . . ?
C41 C40 C45 119.6(3) . . ?
C41 C40 C46 119.5(3) . . ?
C45 C40 C46 120.8(3) . . ?
C42 C41 C40 120.1(3) . . ?
O14 C42 C41 123.8(3) . . ?
O14 C42 C43 115.6(3) . . ?
C41 C42 C43 120.7(3) . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 C53 120.6(3) . . ?
C42 C43 C53 120.4(3) . . ?
C45 C44 C43 121.0(3) . . ?
O13 C45 C44 124.3(3) . . ?
O13 C45 C40 116.3(3) . . ?
C44 C45 C40 119.4(3) . . ?
C47 C46 C40 177.0(3) . . ?
C46 C47 C50 177.1(3) . . ?
N25 C48 C49 123.9(3) . . ?
C48 C49 C50 119.1(3) . . ?
C51 C50 C49 117.6(3) . . ?
C51 C50 C47 119.9(3) . . ?
C49 C50 C47 122.5(3) . . ?
C52 C51 C50 118.5(3) . . ?
N25 C52 C51 124.7(3) . . ?
C54 C53 C43 178.6(4) . . ?
C53 C54 C57 177.2(4) . . ?
N26 C55 C56 124.1(3) . . ?
C55 C56 C57 118.6(3) . . ?
C58 C57 C56 117.4(3) . . ?
C58 C57 C54 122.7(3) . . ?
C56 C57 C54 119.8(3) . . ?
C59 C58 C57 119.6(3) . . ?
N26 C59 C58 123.5(4) . . ?
O14 C60 C61 105.5(4) . . ?
N28 C61 C60 113.4(7) . . ?
O13 C62 C63 107.5(3) . . ?
N27 C63 C62 111.3(3) . . ?

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
O1 C1 N1 C38 5.0(5) . . . . ?
N2 C1 N1 C38 -174.7(3) . . . . ?
O1 C1 N1 C2 174.4(3) . . . . ?
N2 C1 N1 C2 -5.2(4) . . . . ?
C1 N1 C2 N3 113.5(3) . . . . ?
C38 N1 C2 N3 -77.2(4) . . . . ?
C1 N1 C2 C3 2.5(3) . . . . ?
C38 N1 C2 C3 171.9(3) . . . . ?
O1 C1 N2 C3 -173.8(3) . . . . ?
N1 C1 N2 C3 5.8(4) . . . . ?
O1 C1 N2 C5 -18.0(5) . . . . ?
N1 C1 N2 C5 161.6(3) . . . . ?
C1 N2 C3 N4 -115.9(3) . . . . ?
C5 N2 C3 N4 88.6(4) . . . . ?
C1 N2 C3 C2 -4.1(4) . . . . ?
C5 N2 C3 C2 -159.5(3) . . . . ?
N1 C2 C3 N4 120.3(3) . . . . ?
N3 C2 C3 N4 0.8(3) . . . . ?
N1 C2 C3 N2 0.9(3) . . . . ?
N3 C2 C3 N2 -118.6(3) . . . . ?
N1 C2 N3 C4 -112.3(3) . . . . ?
C3 C2 N3 C4 -1.6(3) . . . . ?
N1 C2 N3 C39 76.9(4) . . . . ?
C3 C2 N3 C39 -172.3(3) . . . . ?
C39 N3 C4 O11 -5.3(5) . . . . ?
C2 N3 C4 O11 -176.2(3) . . . . ?
C39 N3 C4 N4 172.7(3) . . . . ?
C2 N3 C4 N4 1.8(4) . . . . ?
O11 C4 N4 C6 5.6(6) . . . . ?
N3 C4 N4 C6 -172.4(3) . . . . ?
O11 C4 N4 C3 176.8(3) . . . . ?
N3 C4 N4 C3 -1.2(4) . . . . ?
N2 C3 N4 C4 112.7(3) . . . . ?
C2 C3 N4 C4 0.2(4) . . . . ?
N2 C3 N4 C6 -76.0(4) . . . . ?
C2 C3 N4 C6 171.5(3) . . . . ?
N5 C8 N7 C10 -117.7(3) . . . . ?
C11 C8 N7 C10 116.6(3) . . . . ?
C9 C8 N7 C10 -8.2(3) . . . . ?
N5 C8 N7 C6 82.2(4) . . . . ?
C11 C8 N7 C6 -43.5(4) . . . . ?
C9 C8 N7 C6 -168.3(3) . . . . ?
C4 N4 C6 N7 -110.0(4) . . . . ?
C3 N4 C6 N7 79.5(5) . . . . ?
C10 N7 C6 N4 109.8(4) . . . . ?
C8 N7 C6 N4 -91.3(4) . . . . ?
O2 C7 N6 C13 -9.2(5) . . . . ?
N5 C7 N6 C13 169.3(3) . . . . ?
O2 C7 N6 C9 -173.8(3) . . . . ?
N5 C7 N6 C9 4.8(4) . . . . ?
C1 N2 C5 N5 114.0(3) . . . . ?
C3 N2 C5 N5 -92.8(4) . . . . ?
O2 C7 N5 C5 -7.0(5) . . . . ?
N6 C7 N5 C5 174.4(3) . . . . ?
O2 C7 N5 C8 -179.4(3) . . . . ?
N6 C7 N5 C8 2.1(4) . . . . ?
N2 C5 N5 C7 -93.2(4) . . . . ?
N2 C5 N5 C8 78.2(4) . . . . ?
N7 C8 N5 C7 102.3(3) . . . . ?
C11 C8 N5 C7 -131.7(3) . . . . ?
C9 C8 N5 C7 -7.3(4) . . . . ?
N7 C8 N5 C5 -69.6(4) . . . . ?
C11 C8 N5 C5 56.3(4) . . . . ?
C9 C8 N5 C5 -179.3(3) . . . . ?
C10 N8 C9 N6 102.1(3) . . . . ?
C14 N8 C9 N6 -70.4(4) . . . . ?
C10 N8 C9 C12 -130.5(3) . . . . ?
C14 N8 C9 C12 57.0(4) . . . . ?
C10 N8 C9 C8 -7.2(3) . . . . ?
C14 N8 C9 C8 -179.8(3) . . . . ?
C7 N6 C9 N8 -118.2(3) . . . . ?
C13 N6 C9 N8 78.4(4) . . . . ?
C7 N6 C9 C12 115.3(3) . . . . ?
C13 N6 C9 C12 -48.1(4) . . . . ?
C7 N6 C9 C8 -8.9(3) . . . . ?
C13 N6 C9 C8 -172.3(3) . . . . ?
N7 C8 C9 N8 8.7(3) . . . . ?
N5 C8 C9 N8 126.8(3) . . . . ?
C11 C8 C9 N8 -112.7(3) . . . . ?
N7 C8 C9 N6 -108.9(3) . . . . ?
N5 C8 C9 N6 9.2(3) . . . . ?
C11 C8 C9 N6 129.7(3) . . . . ?
N7 C8 C9 C12 128.8(3) . . . . ?
N5 C8 C9 C12 -113.1(3) . . . . ?
C11 C8 C9 C12 7.4(4) . . . . ?
C14 N8 C10 O9 -5.4(5) . . . . ?
C9 N8 C10 O9 -178.3(3) . . . . ?
C14 N8 C10 N7 175.5(3) . . . . ?
C9 N8 C10 N7 2.5(4) . . . . ?
C6 N7 C10 O9 -13.6(5) . . . . ?
C8 N7 C10 O9 -175.1(3) . . . . ?
C6 N7 C10 N8 165.6(3) . . . . ?
C8 N7 C10 N8 4.1(4) . . . . ?
C15 N9 C13 N6 -107.4(3) . . . . ?
C16 N9 C13 N6 82.6(4) . . . . ?
C7 N6 C13 N9 108.2(3) . . . . ?
C9 N6 C13 N9 -89.5(4) . . . . ?
C15 N9 C16 N11 112.1(3) . . . . ?
C13 N9 C16 N11 -76.9(4) . . . . ?
C15 N9 C16 C17 0.7(3) . . . . ?
C13 N9 C16 C17 171.7(3) . . . . ?
C18 N11 C16 N9 -117.5(3) . . . . ?
C14 N11 C16 N9 85.1(4) . . . . ?
C18 N11 C16 C17 -5.8(3) . . . . ?
C14 N11 C16 C17 -163.3(3) . . . . ?
C16 N9 C15 O3 177.2(3) . . . . ?
C13 N9 C15 O3 6.3(5) . . . . ?
C16 N9 C15 N10 -2.9(4) . . . . ?
C13 N9 C15 N10 -173.8(3) . . . . ?
C19 N10 C15 O3 -10.0(5) . . . . ?
C17 N10 C15 O3 -176.0(3) . . . . ?
C19 N10 C15 N9 170.1(3) . . . . ?
C17 N10 C15 N9 4.1(4) . . . . ?
C18 N11 C14 N8 113.0(4) . . . . ?
C16 N11 C14 N8 -91.6(4) . . . . ?
C10 N8 C14 N11 -90.3(4) . . . . ?
C9 N8 C14 N11 81.7(4) . . . . ?
C18 N12 C17 N10 111.9(3) . . . . ?
C20 N12 C17 N10 -74.2(4) . . . . ?
C18 N12 C17 C16 0.4(4) . . . . ?
C20 N12 C17 C16 174.3(3) . . . . ?
C15 N10 C17 N12 -115.1(3) . . . . ?
C19 N10 C17 N12 79.2(4) . . . . ?
C15 N10 C17 C16 -3.5(3) . . . . ?
C19 N10 C17 C16 -169.2(3) . . . . ?
N9 C16 C17 N12 121.9(3) . . . . ?
N11 C16 C17 N12 3.1(3) . . . . ?
N9 C16 C17 N10 1.6(3) . . . . ?
N11 C16 C17 N10 -117.2(3) . . . . ?
C17 N12 C18 O7 176.3(4) . . . . ?
C20 N12 C18 O7 2.3(6) . . . . ?
C17 N12 C18 N11 -4.1(4) . . . . ?
C20 N12 C18 N11 -178.1(3) . . . . ?
C14 N11 C18 O7 -16.3(6) . . . . ?
C16 N11 C18 O7 -174.0(3) . . . . ?
C14 N11 C18 N12 164.1(3) . . . . ?
C16 N11 C18 N12 6.3(4) . . . . ?
C21 N13 C19 N10 -105.7(4) . . . . ?
C22 N13 C19 N10 83.5(4) . . . . ?
C15 N10 C19 N13 106.6(4) . . . . ?
C17 N10 C19 N13 -88.9(4) . . . . ?
C31 N18 C01M O5 4.0(5) . . . . ?
C29 N18 C01M O5 179.1(3) . . . . ?
C31 N18 C01M N17 -177.8(2) . . . . ?
C29 N18 C01M N17 -2.8(3) . . . . ?
C25 N17 C01M O5 11.1(5) . . . . ?
C27 N17 C01M O5 179.7(3) . . . . ?
C25 N17 C01M N18 -167.1(3) . . . . ?
C27 N17 C01M N18 1.5(3) . . . . ?
C24 N15 C20 N12 97.3(4) . . . . ?
C22 N15 C20 N12 -89.9(4) . . . . ?
C18 N12 C20 N15 -102.9(4) . . . . ?
C17 N12 C20 N15 83.7(4) . . . . ?
C25 N14 C21 O4 -0.4(5) . . . . ?
C23 N14 C21 O4 -178.3(3) . . . . ?
C25 N14 C21 N13 175.8(3) . . . . ?
C23 N14 C21 N13 -2.0(4) . . . . ?
C19 N13 C21 O4 3.3(5) . . . . ?
C22 N13 C21 O4 175.1(3) . . . . ?
C19 N13 C21 N14 -172.9(3) . . . . ?
C22 N13 C21 N14 -1.2(4) . . . . ?
C24 N15 C22 N13 -107.4(3) . . . . ?
C20 N15 C22 N13 79.2(4) . . . . ?
C24 N15 C22 C23 4.1(4) . . . . ?
C20 N15 C22 C23 -169.4(3) . . . . ?
C21 N13 C22 N15 115.2(3) . . . . ?
C19 N13 C22 N15 -73.3(4) . . . . ?
C21 N13 C22 C23 3.5(3) . . . . ?
C19 N13 C22 C23 175.0(3) . . . . ?
C21 N14 C23 N16 -107.5(3) . . . . ?
C25 N14 C23 N16 74.7(4) . . . . ?
C21 N14 C23 C22 4.0(3) . . . . ?
C25 N14 C23 C22 -173.8(3) . . . . ?
C24 N16 C23 N14 117.2(3) . . . . ?
C26 N16 C23 N14 -88.2(4) . . . . ?
C24 N16 C23 C22 5.9(4) . . . . ?
C26 N16 C23 C22 160.5(3) . . . . ?
N15 C22 C23 N14 -124.0(3) . . . . ?
N13 C22 C23 N14 -4.3(3) . . . . ?
N15 C22 C23 N16 -5.7(3) . . . . ?
N13 C22 C23 N16 114.0(3) . . . . ?
C22 N15 C24 O8 179.0(4) . . . . ?
C20 N15 C24 O8 -7.5(6) . . . . ?
C22 N15 C24 N16 -0.6(4) . . . . ?
C20 N15 C24 N16 173.0(3) . . . . ?
C26 N16 C24 O8 22.3(6) . . . . ?
C23 N16 C24 O8 176.9(4) . . . . ?
C26 N16 C24 N15 -158.1(3) . . . . ?
C23 N16 C24 N15 -3.6(4) . . . . ?
C21 N14 C25 N17 104.9(3) . . . . ?
C23 N14 C25 N17 -77.5(4) . . . . ?
C01M N17 C25 N14 -103.3(3) . . . . ?
C27 N17 C25 N14 89.8(4) . . . . ?
C24 N16 C26 N19 -114.4(3) . . . . ?
C23 N16 C26 N19 93.7(4) . . . . ?
C32 N19 C26 N16 100.3(4) . . . . ?
C27 N19 C26 N16 -80.4(4) . . . . ?
C01M N18 C29 N20 -106.8(3) . . . . ?
C31 N18 C29 N20 67.9(4) . . . . ?
C01M N18 C29 C30 127.1(3) . . . . ?
C31 N18 C29 C30 -58.2(4) . . . . ?
C01M N18 C29 C27 2.8(3) . . . . ?
C31 N18 C29 C27 177.5(3) . . . . ?
C32 N20 C29 N18 111.8(3) . . . . ?
C33 N20 C29 N18 -80.9(4) . . . . ?
C32 N20 C29 C30 -122.4(3) . . . . ?
C33 N20 C29 C30 44.8(4) . . . . ?
C32 N20 C29 C27 2.1(3) . . . . ?
C33 N20 C29 C27 169.3(3) . . . . ?
C32 N19 C27 N17 -109.6(3) . . . . ?
C26 N19 C27 N17 70.9(4) . . . . ?
C32 N19 C27 C28 125.2(3) . . . . ?
C26 N19 C27 C28 -54.3(4) . . . . ?
C32 N19 C27 C29 0.0(4) . . . . ?
C26 N19 C27 C29 -179.4(3) . . . . ?
C01M N17 C27 N19 109.9(3) . . . . ?
C25 N17 C27 N19 -82.3(4) . . . . ?
C01M N17 C27 C28 -124.8(3) . . . . ?
C25 N17 C27 C28 42.9(4) . . . . ?
C01M N17 C27 C29 0.2(3) . . . . ?
C25 N17 C27 C29 168.0(3) . . . . ?
N18 C29 C27 N19 -118.4(3) . . . . ?
N20 C29 C27 N19 -1.2(3) . . . . ?
C30 C29 C27 N19 120.5(3) . . . . ?
N18 C29 C27 N17 -1.7(3) . . . . ?
N20 C29 C27 N17 115.6(2) . . . . ?
C30 C29 C27 N17 -122.7(3) . . . . ?
N18 C29 C27 C28 119.8(3) . . . . ?
N20 C29 C27 C28 -122.9(3) . . . . ?
C30 C29 C27 C28 -1.2(4) . . . . ?
C34 N21 C31 N18 -114.0(3) . . . . ?
C35 N21 C31 N18 94.0(4) . . . . ?
C01M N18 C31 N21 94.8(3) . . . . ?
C29 N18 C31 N21 -79.5(4) . . . . ?
C33 N20 C32 O10 7.8(5) . . . . ?
C29 N20 C32 O10 175.6(3) . . . . ?
C33 N20 C32 N19 -170.1(3) . . . . ?
C29 N20 C32 N19 -2.3(4) . . . . ?
C26 N19 C32 O10 2.9(6) . . . . ?
C27 N19 C32 O10 -176.5(3) . . . . ?
C26 N19 C32 N20 -179.2(3) . . . . ?
C27 N19 C32 N20 1.4(4) . . . . ?
C37 N23 C33 N20 103.2(4) . . . . ?
C35 N23 C33 N20 -78.7(4) . . . . ?
C32 N20 C33 N23 -102.0(4) . . . . ?
C29 N20 C33 N23 91.9(4) . . . . ?
C37 N23 C35 N21 -108.7(3) . . . . ?
C33 N23 C35 N21 73.0(4) . . . . ?
C37 N23 C35 C36 3.0(4) . . . . ?
C33 N23 C35 C36 -175.3(3) . . . . ?
C34 N21 C35 N23 119.0(3) . . . . ?
C31 N21 C35 N23 -86.5(4) . . . . ?
C34 N21 C35 C36 7.0(3) . . . . ?
C31 N21 C35 C36 161.5(3) . . . . ?
C38 N22 C34 O6 -5.1(5) . . . . ?
C36 N22 C34 O6 -179.6(3) . . . . ?
C38 N22 C34 N21 175.8(3) . . . . ?
C36 N22 C34 N21 1.3(4) . . . . ?
C31 N21 C34 O6 20.8(5) . . . . ?
C35 N21 C34 O6 175.4(3) . . . . ?
C31 N21 C34 N22 -160.1(3) . . . . ?
C35 N21 C34 N22 -5.5(4) . . . . ?
C34 N22 C36 N24 -107.7(3) . . . . ?
C38 N22 C36 N24 77.8(4) . . . . ?
C34 N22 C36 C35 3.0(4) . . . . ?
C38 N22 C36 C35 -171.5(3) . . . . ?
C37 N24 C36 N22 117.5(3) . . . . ?
C39 N24 C36 N22 -77.0(4) . . . . ?
C37 N24 C36 C35 6.3(4) . . . . ?
C39 N24 C36 C35 171.8(3) . . . . ?
N23 C35 C36 N22 -125.1(3) . . . . ?
N21 C35 C36 N22 -5.7(3) . . . . ?
N23 C35 C36 N24 -5.3(3) . . . . ?
N21 C35 C36 N24 114.1(3) . . . . ?
C34 N22 C38 N1 98.3(4) . . . . ?
C36 N22 C38 N1 -87.8(4) . . . . ?
C1 N1 C38 N22 -104.0(3) . . . . ?
C2 N1 C38 N22 87.7(4) . . . . ?
C35 N23 C37 O12 -176.8(3) . . . . ?
C33 N23 C37 O12 1.5(6) . . . . ?
C35 N23 C37 N24 0.8(4) . . . . ?
C33 N23 C37 N24 179.1(3) . . . . ?
C39 N24 C37 O12 7.1(6) . . . . ?
C36 N24 C37 O12 172.9(3) . . . . ?
C39 N24 C37 N23 -170.5(3) . . . . ?
C36 N24 C37 N23 -4.7(4) . . . . ?
C37 N24 C39 N3 -109.6(4) . . . . ?
C36 N24 C39 N3 86.1(4) . . . . ?
C4 N3 C39 N24 103.5(4) . . . . ?
C2 N3 C39 N24 -86.6(4) . . . . ?
C45 C40 C41 C42 -1.1(5) . . . . ?
C46 C40 C41 C42 -178.7(3) . . . . ?
C60 O14 C42 C41 10.9(7) . . . . ?
C60 O14 C42 C43 -169.3(5) . . . . ?
C40 C41 C42 O14 177.6(4) . . . . ?
C40 C41 C42 C43 -2.2(6) . . . . ?
O14 C42 C43 C44 -177.0(3) . . . . ?
C41 C42 C43 C44 2.8(6) . . . . ?
O14 C42 C43 C53 4.3(6) . . . . ?
C41 C42 C43 C53 -176.0(3) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C53 C43 C44 C45 178.7(3) . . . . ?
C62 O13 C45 C44 -2.9(5) . . . . ?
C62 O13 C45 C40 176.4(3) . . . . ?
C43 C44 C45 O13 176.0(3) . . . . ?
C43 C44 C45 C40 -3.3(5) . . . . ?
C41 C40 C45 O13 -175.5(3) . . . . ?
C46 C40 C45 O13 2.0(5) . . . . ?
C41 C40 C45 C44 3.9(5) . . . . ?
C46 C40 C45 C44 -178.7(3) . . . . ?
C52 N25 C48 C49 0.5(6) . . . . ?
N25 C48 C49 C50 1.1(6) . . . . ?
C48 C49 C50 C51 -1.8(5) . . . . ?
C48 C49 C50 C47 175.7(3) . . . . ?
C49 C50 C51 C52 1.0(5) . . . . ?
C47 C50 C51 C52 -176.6(3) . . . . ?
C48 N25 C52 C51 -1.5(6) . . . . ?
C50 C51 C52 N25 0.7(6) . . . . ?
C59 N26 C55 C56 1.8(6) . . . . ?
N26 C55 C56 C57 -1.0(6) . . . . ?
C55 C56 C57 C58 -0.7(5) . . . . ?
C55 C56 C57 C54 176.6(3) . . . . ?
C56 C57 C58 C59 1.5(5) . . . . ?
C54 C57 C58 C59 -175.8(4) . . . . ?
C55 N26 C59 C58 -0.9(6) . . . . ?
C57 C58 C59 N26 -0.7(6) . . . . ?
C42 O14 C60 C61 -176.3(5) . . . . ?
O14 C60 C61 N28 -54.8(8) . . . . ?
C45 O13 C62 C63 -169.7(3) . . . . ?
O13 C62 C63 N27 68.6(4) . . . . ?

_refine_diff_density_max         1.427
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.072



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

data_exp_2769_autored
_database_code_depnum_ccdc_archive 'CCDC 2224141'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;Zhenzhou University
China
;
_audit_update_record             
;
2022-12-03 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_audit_creation_date             2022-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(Cl), 4(H2 O), 2(C23 H21 N2 O), C40 H44 N23.5 O12'
_chemical_formula_sum            'C86 H94 Cl4 N27.50 O18'
_chemical_formula_weight         1942.68
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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                   12.3385(2)
_cell_length_b                   16.4323(3)
_cell_length_c                   26.7415(5)
_cell_angle_alpha                91.3580(10)
_cell_angle_beta                 95.838(2)
_cell_angle_gamma                94.6900(10)
_cell_volume                     5372.85(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26323
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      71.9890
_cell_measurement_theta_min      3.2400
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2029
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            141682
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.324
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -55.00   1.00    2.00    --    0.00 -57.00-150.00   28
  2  ω    -19.00  12.00   1.00    2.00    --    0.00  37.00-120.00   31
  3  ω    -22.00  17.00   1.00    2.00    --    0.00  82.00-150.00   39
  4  ω    -21.00  87.00   1.00    2.00    --    0.00  57.00  30.00  108
  5  ω    -15.00  39.00   1.00    2.00    --    0.00  37.00   0.00   54
  6  ω    -23.00  51.00   1.00    2.00    --    0.00  57.00 150.00   74
  7  ω    -22.00   4.00   1.00    2.00    --    0.00  57.00 -60.00   26
  8  ω     41.00  67.00   1.00    2.00    --    0.00  82.00-150.00   26
  9  ω     56.00  89.00   1.00    2.00    --    0.00  37.00-120.00   33
 10  ω     51.00  82.00   1.00    2.00    --    0.00  37.00   0.00   31
 11  ω     60.00  87.00   1.00    2.00    --    0.00  77.00  90.00   27
 12  ω    -30.00  26.00   1.00    2.00    --    0.00  77.00  90.00   56
 13  ω    -18.00  20.00   1.00    2.00    --    0.00  37.00-150.00   38
 14  ω     52.00  78.00   1.00    2.00    --    0.00  57.00 150.00   26
 15  ω    -44.00  12.00   1.00    2.00    --    0.00 -57.00-150.00   56
 16  ω     22.00  78.00   1.00    2.00    --    0.00  57.00 -60.00   56
 17  ω     53.00  84.00   1.00    2.00    --    0.00  37.00-150.00   31
 18  ω     65.00  92.00   1.00    4.00    --   95.80  76.00 -34.75   27
 19  ω     66.00 185.00   1.00    4.00    --   95.80  74.00 -68.43  119
 20  ω     67.00 184.00   1.00    4.00    --   95.80  72.00  93.29  117
 21  ω    136.00 165.00   1.00    4.00    --   95.80  70.00  84.44   29
 22  ω     65.00  90.00   1.00    4.00    --   95.80  77.00   0.00   25
 23  ω      6.00 128.00   1.00    4.00    --   95.80 -82.00   0.00  122
 24  ω     69.00  95.00   1.00    4.00    --   95.80  70.00  84.44   26
 25  ω    134.00 167.00   1.00    4.00    --   95.80  77.00   0.00   33
 26  ω      8.00  35.00   1.00    4.00    --   95.80 -82.00  90.00   27
 27  ω     39.00 128.00   1.00    4.00    --   95.80 -82.00  90.00   89
 28  ω     16.00 127.00   1.00    4.00    --   95.80 -82.00 -90.00  111
 29  ω     63.00  88.00   1.00    4.00    --   95.80  82.00 -30.00   25
 30  ω     63.00 121.00   1.00    4.00    --   95.80  82.00 -60.00   58
 31  ω     73.00 185.00   1.00    4.00    --   95.80  52.00  45.63  112
 32  ω    153.00 185.00   1.00    4.00    --   95.80  74.00-170.52   32
 33  ω      6.00 128.00   1.00    4.00    --   95.80 -82.00-180.00  122
 34  ω     65.00  91.00   1.00    4.00    --   95.80  76.00-127.64   26
 35  ω     65.00  90.00   1.00    4.00    --   95.80  77.00 145.47   25
 36  ω     65.00  91.00   1.00    4.00    --   95.80  77.00-156.96   26
 37  ω     75.00 163.00   1.00    4.00    --   95.80  45.00  30.00   88
 38  ω     63.00  88.00   1.00    4.00    --   95.80  82.00  41.00   25
 39  ω     66.00  91.00   1.00    4.00    --   95.80  75.00 -99.94   25
 40  ω    154.00 180.00   1.00    4.00    --   95.80  56.00 138.67   26
 41  ω     63.00  89.00   1.00    4.00    --   95.80  82.00  30.00   26
 42  ω     65.00  90.00   1.00    4.00    --   95.80  77.00 -60.00   25
 43  ω     63.00  88.00   1.00    4.00    --   95.80  82.00   0.00   25
 44  ω     65.00 121.00   1.00    4.00    --   95.80  77.00 150.00   56
 45  ω     65.00  90.00   1.00    4.00    --   95.80  77.00-120.00   25
 46  ω     65.00  90.00   1.00    4.00    --   95.80  77.00  30.00   25
 47  ω     65.00  90.00   1.00    4.00    --   95.80  77.00 -90.00   25
 48  ω     71.00 181.00   1.00    4.00    --   95.80  61.00-150.00  110
 49  ω     65.00 100.00   1.00    4.00    --   95.80  77.00 -30.00   35
 50  ω     72.00  99.00   1.00    4.00    --   95.80  61.00 120.00   27
 51  ω     63.00  89.00   1.00    4.00    --   95.80  82.00-150.00   26
 52  ω     63.00  88.00   1.00    4.00    --   95.80  82.00 120.00   25
 53  ω     71.00 185.00   1.00    4.00    --   95.80  61.00 -90.00  114
 54  ω      7.00 125.00   1.00    4.00    --   95.80 -77.00-150.00  118
 55  ω     66.00  91.00   1.00    4.00    --   95.80  75.00  25.24   25
 56  ω     76.00 132.00   1.00    4.00    --   95.80  30.00  30.00   56
 57  ω     74.00 185.00   1.00    4.00    --   95.80  48.00  93.20  111
 58  ω     71.00 175.00   1.00    4.00    --   95.80  61.00-180.00  104
 59  ω     98.00 126.00   1.00    4.00    --   95.80 -82.00  30.00   28
 60  ω     17.00  87.00   1.00    4.00    --   95.80 -82.00  30.00   70
 61  ω     71.00  96.00   1.00    4.00    --   95.80  61.00  90.00   25
 62  ω     66.00 109.00   1.00    4.00    --   95.80  75.00 136.56   43
 63  ω     64.00  90.00   1.00    4.00    --   95.80  79.00 167.51   26
 64  ω     64.00  90.00   1.00    4.00    --   95.80  82.00 -90.00   26
 65  ω     63.00  89.00   1.00    4.00    --   95.80  82.00-120.00   26
 66  ω     66.00  91.00   1.00    4.00    --   95.80  75.00 121.92   25
 67  ω     63.00  89.00   1.00    4.00    --   95.80  82.00  90.00   26
 68  ω     65.00  91.00   1.00    4.00    --   95.80  77.00  60.00   26
 69  ω    137.00 163.00   1.00    4.00    --   95.80  76.00 -34.75   26
 70  ω     72.00 178.00   1.00    4.00    --   95.80  56.00-112.38  106
 71  ω     72.00 144.00   1.00    4.00    --   95.80  56.00 138.67   72
 72  ω    110.00 147.00   1.00    4.00    --   95.80  74.00-170.52   37
 73  ω     66.00  91.00   1.00    4.00    --   95.80  74.00-170.52   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0119853000
_diffrn_orient_matrix_UB_12      0.0469743000
_diffrn_orient_matrix_UB_13      0.0494064000
_diffrn_orient_matrix_UB_21      -0.0765717000
_diffrn_orient_matrix_UB_22      -0.0714486000
_diffrn_orient_matrix_UB_23      0.0158153000
_diffrn_orient_matrix_UB_31      0.0992944000
_diffrn_orient_matrix_UB_32      -0.0393241000
_diffrn_orient_matrix_UB_33      0.0258055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15117
_reflns_number_total             18998
_reflns_odcompleteness_completeness 99.62
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.244
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         18998
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1744P)²+6.2692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2743
_refine_ls_wR_factor_ref         0.2865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 N8, C77, N7, C76, C78
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N8, C78, N7, C76, C77, C80, N11, C83, N9, C79, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 H63, N8, C80, N11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N8, C77, C76, N7, C78
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
N8 \\sim C77 \\sim C76 \\sim N7 \\sim C78: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(N8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: N8(0.5)
5.a Free rotating group:
 O13(H13A,H13B), O5W(H5WA,H5WB), O13W(H13C,H13D), O18W(H18A,H18B)
5.b Ternary CH refined with riding coordinates:
 C56(H56), C57(H57), C62(H62), C63(H63), C76(H76), C77(H77), C82(H82), C83(H83)
5.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C23(H23A,H23B), C45(H45A,H45B), C46(H46A,
 H46B), C53(H53A,H53B), C54(H54A,H54B), C59(H59A,H59B), C60(H60A,H60B),
 C65(H65A,H65B), C66(H66A,H66B), C73(H73A,H73B), C74(H74A,H74B), C79(H79A,H79B),
  C80(H80A,H80B), C85(H85A,H85B), C86(H86A,H86B), C34(H34A,H34B)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), C43(H43)
5.e Idealised Me refined as rotating group:
 N4(H4A,H4B,H4C), N2(H2A,H2B,H2C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 0.45780(11) 0.01402(7) 0.69740(6) 0.0744(4) Uani 1 1 d . . . . .
Cl2 Cl 0.74491(12) -0.11973(9) 0.58958(6) 0.0821(4) Uani 1 1 d . . . . .
Cl3 Cl 0.64344(15) 0.89269(10) 0.12131(7) 0.0968(5) Uani 1 1 d . . . . .
Cl4 Cl 0.8851(4) 0.7594(2) 0.43356(15) 0.2003(15) Uani 1 1 d . . . . .
O13 O 0.5822(5) 0.4339(3) 0.2387(2) 0.1171(18) Uani 1 1 d G . . . .
H13A H 0.566130 0.400282 0.212773 0.176 Uiso 1 1 d G U . . .
H13B H 0.606487 0.479252 0.226026 0.176 Uiso 1 1 d G U . . .
O1 O 0.2242(2) 0.50558(19) 0.02169(11) 0.0545(7) Uani 1 1 d . . . . .
N3 N 0.2978(4) 0.9506(3) 0.08193(18) 0.0700(11) Uani 1 1 d . . . . .
N4 N 0.4321(4) 0.5264(4) 0.07640(17) 0.0947(18) Uani 1 1 d . . . . .
H4A H 0.415613 0.572814 0.060498 0.114 Uiso 1 1 calc R U . . .
H4B H 0.505633 0.527770 0.084597 0.114 Uiso 1 1 calc R U . . .
H4C H 0.397613 0.522605 0.104874 0.114 Uiso 1 1 calc R U . . .
C1 C 0.1406(4) 1.1023(2) 0.1934(2) 0.0611(12) Uani 1 1 d . . . . .
C2 C 0.0417(5) 1.1396(3) 0.1947(3) 0.0740(15) Uani 1 1 d . . . . .
H2 H 0.006837 1.159883 0.164794 0.089 Uiso 1 1 calc R U . . .
C3 C -0.0030(5) 1.1464(3) 0.2379(3) 0.0820(18) Uani 1 1 d . . . . .
H3 H -0.069859 1.171238 0.237885 0.098 Uiso 1 1 calc R U . . .
C4 C 0.0450(5) 1.1184(3) 0.2831(3) 0.0815(18) Uani 1 1 d . . . . .
H4 H 0.011590 1.124736 0.313290 0.098 Uiso 1 1 calc R U . . .
C5 C 0.1392(5) 1.0822(3) 0.2836(2) 0.0681(14) Uani 1 1 d . . . . .
H5 H 0.171802 1.062871 0.314269 0.082 Uiso 1 1 calc R U . . .
C6 C 0.1910(4) 1.0724(2) 0.2385(2) 0.0572(12) Uani 1 1 d . . . . .
C7 C 0.2877(4) 1.0329(3) 0.2378(2) 0.0703(15) Uani 1 1 d . . . . .
H7 H 0.320946 1.012165 0.267919 0.084 Uiso 1 1 calc R U . . .
C8 C 0.3338(4) 1.0243(3) 0.1943(3) 0.0750(16) Uani 1 1 d . . . . .
H8 H 0.399838 0.998334 0.194315 0.090 Uiso 1 1 calc R U . . .
C9 C 0.2844(4) 1.0535(3) 0.1487(2) 0.0687(14) Uani 1 1 d . . . . .
C10 C 0.1904(5) 1.0922(3) 0.1483(2) 0.0676(13) Uani 1 1 d . . . . .
H10 H 0.158276 1.112470 0.117733 0.081 Uiso 1 1 calc R U . . .
C11 C 0.3390(6) 1.0349(3) 0.1017(3) 0.0901(19) Uani 1 1 d . . . . .
H11A H 0.321760 1.075389 0.075854 0.108 Uiso 1 1 calc R U . . .
H11B H 0.419373 1.038112 0.109854 0.108 Uiso 1 1 calc R U . . .
C12 C 0.3631(5) 0.8882(3) 0.0893(2) 0.0699(14) Uani 1 1 d . . . . .
H12 H 0.435865 0.898953 0.104724 0.084 Uiso 1 1 calc R U . . .
C13 C 0.3243(4) 0.8096(3) 0.07454(18) 0.0587(11) Uani 1 1 d . . . . .
H13 H 0.370005 0.766245 0.080135 0.070 Uiso 1 1 calc R U . . .
C14 C 0.2206(4) 0.7937(3) 0.05195(16) 0.0525(10) Uani 1 1 d . . . . .
C15 C 0.1551(5) 0.8580(3) 0.0444(2) 0.0748(14) Uani 1 1 d . . . . .
H15 H 0.081946 0.848376 0.029257 0.090 Uiso 1 1 calc R U . . .
C16 C 0.1983(6) 0.9365(3) 0.0592(2) 0.0838(17) Uani 1 1 d . . . . .
H16 H 0.154918 0.981013 0.052681 0.101 Uiso 1 1 calc R U . . .
C17 C 0.1737(4) 0.7124(3) 0.03625(16) 0.0515(10) Uani 1 1 d . . . . .
C18 C 0.1275(3) 0.6491(3) 0.02255(14) 0.0465(9) Uani 1 1 d . . . . .
C19 C 0.0637(3) 0.5736(2) 0.00929(13) 0.0428(9) Uani 1 1 d . . . . .
C20 C 0.1130(3) 0.4991(3) 0.01103(13) 0.0423(8) Uani 1 1 d . . . . .
C21 C 0.0492(3) 0.4270(3) 0.00211(13) 0.0456(9) Uani 1 1 d . . . . .
H21 H 0.082236 0.376735 0.003714 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2747(4) 0.4354(3) 0.0376(2) 0.0725(15) Uani 1 1 d . . . . .
H22A H 0.254478 0.389984 0.012560 0.087 Uiso 1 1 calc R U . . .
H22B H 0.250269 0.418293 0.070165 0.087 Uiso 1 1 calc R U . . .
C23 C 0.3958(4) 0.4556(4) 0.0431(2) 0.0809(17) Uani 1 1 d . . . . .
H23A H 0.431685 0.407605 0.056272 0.097 Uiso 1 1 calc R U . . .
H23B H 0.419784 0.466088 0.009448 0.097 Uiso 1 1 calc R U . . .
O2 O 0.8315(2) 0.47911(14) 0.42309(9) 0.0391(6) Uani 1 1 d . . . . .
N1 N 1.1512(3) 0.96771(18) 0.60750(14) 0.0491(8) Uani 1 1 d . . . . .
N2 N 0.7412(3) 0.45853(19) 0.32278(12) 0.0421(7) Uani 1 1 d . . . . .
H2A H 0.689680 0.449126 0.295962 0.051 Uiso 1 1 calc R U . . .
H2B H 0.749676 0.411239 0.339207 0.051 Uiso 1 1 calc R U . . .
H2C H 0.805904 0.477184 0.311858 0.051 Uiso 1 1 calc R U . . .
C24 C 0.9776(4) 1.1112(2) 0.7232(2) 0.0569(12) Uani 1 1 d . . . . .
C25 C 0.8832(4) 1.1466(3) 0.7264(3) 0.0716(15) Uani 1 1 d . . . . .
H25 H 0.844812 1.165190 0.696813 0.086 Uiso 1 1 calc R U . . .
C26 C 0.8433(4) 1.1557(3) 0.7707(3) 0.0717(15) Uani 1 1 d . . . . .
H26 H 0.776929 1.180948 0.771750 0.086 Uiso 1 1 calc R U . . .
C27 C 0.8959(4) 1.1294(3) 0.8158(2) 0.0663(14) Uani 1 1 d . . . . .
H27 H 0.866137 1.137385 0.846751 0.080 Uiso 1 1 calc R U . . .
C28 C 0.9919(4) 1.0916(3) 0.8143(2) 0.0667(13) Uani 1 1 d . . . . .
H28 H 1.028703 1.072505 0.844134 0.080 Uiso 1 1 calc R U . . .
C29 C 1.0353(3) 1.0816(2) 0.76618(19) 0.0528(11) Uani 1 1 d . . . . .
C30 C 1.1330(4) 1.0424(3) 0.7636(2) 0.0620(13) Uani 1 1 d . . . . .
H30 H 1.169564 1.021973 0.793071 0.074 Uiso 1 1 calc R U . . .
C31 C 1.1733(4) 1.0345(3) 0.7191(2) 0.0593(12) Uani 1 1 d . . . . .
H31 H 1.238559 1.008084 0.717278 0.071 Uiso 1 1 calc R U . . .
C32 C 1.1191(4) 1.0654(2) 0.6743(2) 0.0593(12) Uani 1 1 d . . . . .
C33 C 1.0248(4) 1.1011(2) 0.6757(2) 0.0599(12) Uani 1 1 d . . . . .
H33 H 0.988808 1.119776 0.645603 0.072 Uiso 1 1 calc R U . . .
C35 C 1.2347(3) 0.9209(2) 0.60817(15) 0.0435(9) Uani 1 1 d . . . . .
H35 H 1.305966 0.943605 0.620558 0.052 Uiso 1 1 calc R U . . .
C36 C 1.2203(3) 0.8410(2) 0.59145(14) 0.0385(8) Uani 1 1 d . . . . .
H36 H 1.280669 0.808550 0.592259 0.046 Uiso 1 1 calc R U . . .
C37 C 1.1158(3) 0.8080(2) 0.57324(14) 0.0408(8) Uani 1 1 d . . . . .
C38 C 1.0299(4) 0.8588(3) 0.5725(2) 0.0602(12) Uani 1 1 d . . . . .
H38 H 0.957768 0.838192 0.559954 0.072 Uiso 1 1 calc R U . . .
C39 C 1.0498(4) 0.9372(3) 0.5895(2) 0.0652(13) Uani 1 1 d . . . . .
H39 H 0.991257 0.971401 0.588852 0.078 Uiso 1 1 calc R U . . .
C40 C 1.0961(3) 0.7250(2) 0.55552(15) 0.0415(8) Uani 1 1 d . . . . .
C41 C 1.0746(3) 0.6573(2) 0.53988(14) 0.0376(8) Uani 1 1 d . . . . .
C42 C 1.0398(3) 0.57715(19) 0.51939(13) 0.0325(7) Uani 1 1 d . . . . .
C43 C 0.9542(3) 0.56868(19) 0.48033(13) 0.0341(7) Uani 1 1 d . . . . .
H43 H 0.923826 0.615872 0.466988 0.041 Uiso 1 1 calc R U . . .
C44 C 0.9138(3) 0.49189(19) 0.46111(12) 0.0317(7) Uani 1 1 d . . . . .
C45 C 0.7970(3) 0.5493(2) 0.39686(14) 0.0384(8) Uani 1 1 d . . . . .
H45A H 0.858747 0.576449 0.380932 0.046 Uiso 1 1 calc R U . . .
H45B H 0.771687 0.588907 0.420630 0.046 Uiso 1 1 calc R U . . .
C46 C 0.7058(3) 0.5207(2) 0.35760(14) 0.0387(8) Uani 1 1 d . . . . .
H46A H 0.642763 0.496896 0.374052 0.046 Uiso 1 1 calc R U . . .
H46B H 0.681996 0.567908 0.338244 0.046 Uiso 1 1 calc R U . . .
O3 O 0.8655(2) 0.33118(15) 0.30151(9) 0.0393(6) Uani 1 1 d . . . . .
O4 O 0.5682(3) 0.3509(2) 0.10410(14) 0.0712(10) Uani 1 1 d . . . . .
O5 O 0.92201(19) 0.53702(16) 0.28160(9) 0.0395(6) Uani 1 1 d . . . . .
O6 O 0.6615(2) 0.52955(17) 0.08349(10) 0.0499(7) Uani 1 1 d . . . . .
O7 O 0.8186(2) 0.70426(16) 0.33386(10) 0.0422(6) Uani 1 1 d . . . . .
O8 O 0.5066(2) 0.67626(18) 0.13794(11) 0.0536(7) Uani 1 1 d . . . . .
O9 O 0.5750(2) 0.65194(16) 0.39753(9) 0.0411(6) Uani 1 1 d . . . . .
O10 O 0.2766(2) 0.64806(19) 0.20149(11) 0.0526(7) Uani 1 1 d . . . . .
O11 O 0.4862(2) 0.46718(18) 0.41383(11) 0.0486(7) Uani 1 1 d . . . . .
O12 O 0.2015(2) 0.45477(18) 0.22311(11) 0.0517(7) Uani 1 1 d . . . . .
O18 O 0.6350(2) 0.31199(15) 0.36237(9) 0.0392(6) Uani 1 1 d . . . . .
O14 O 0.3233(2) 0.3054(2) 0.17119(12) 0.0602(8) Uani 1 1 d . . . . .
N5 N 0.3933(2) 0.65044(18) 0.36658(12) 0.0390(7) Uani 1 1 d . . . . .
N6 N 0.5162(2) 0.72974(17) 0.33097(10) 0.0338(5) Uani 1 1 d . U . . .
N7 N 0.2767(2) 0.64651(19) 0.28752(12) 0.0410(6) Uani 1 1 d . U . . .
N8 N 0.3898(4) 0.7366(3) 0.25529(18) 0.0194(6) Uani 0.5 1 d . U P . .
N9 N 0.6776(2) 0.76498(17) 0.28946(11) 0.0368(6) Uani 1 1 d . U . . .
N10 N 0.8097(2) 0.72316(18) 0.24841(11) 0.0359(6) Uani 1 1 d . . . . .
N11 N 0.5533(2) 0.75199(19) 0.21195(12) 0.0383(6) Uani 1 1 d . U . . .
N12 N 0.6856(2) 0.70719(17) 0.17132(11) 0.0367(6) Uani 1 1 d . . . . .
N13 N 0.9072(2) 0.61753(19) 0.21230(11) 0.0374(7) Uani 1 1 d . . . . .
N14 N 0.9197(2) 0.48382(18) 0.20112(10) 0.0352(6) Uani 1 1 d . . . . .
N15 N 0.8239(3) 0.48400(19) 0.11747(12) 0.0443(8) Uani 1 1 d . . . . .
N16 N 0.7927(2) 0.61212(18) 0.13247(11) 0.0384(7) Uani 1 1 d . . . . .
N17 N 0.8604(2) 0.34336(18) 0.21572(11) 0.0368(6) Uani 1 1 d . . . . .
N18 N 0.7456(3) 0.25083(18) 0.24500(11) 0.0406(7) Uani 1 1 d . . . . .
N19 N 0.6204(3) 0.2689(2) 0.17006(13) 0.0488(8) Uani 1 1 d . . . . .
N20 N 0.7482(3) 0.3469(2) 0.13622(13) 0.0507(8) Uani 1 1 d . . . . .
N21 N 0.4530(2) 0.28267(18) 0.33107(12) 0.0405(7) Uani 1 1 d . . . . .
N22 N 0.5827(2) 0.23418(18) 0.28935(12) 0.0392(7) Uani 1 1 d . . . . .
N23 N 0.4593(3) 0.2357(2) 0.21237(13) 0.0490(8) Uani 1 1 d . . . . .
N24 N 0.3262(3) 0.2736(2) 0.25487(14) 0.0483(8) Uani 1 1 d . . . . .
N25 N 0.3220(3) 0.51201(19) 0.38352(12) 0.0424(7) Uani 1 1 d . . . . .
N26 N 0.3495(2) 0.38266(19) 0.36973(12) 0.0402(7) Uani 1 1 d . . . . .
N27 N 0.2071(2) 0.5083(2) 0.30366(12) 0.0423(7) Uani 1 1 d . . . . .
N28 N 0.2254(2) 0.37595(19) 0.29288(13) 0.0427(7) Uani 1 1 d . . . . .
C47 C 0.9026(3) 0.6072(2) 0.15746(13) 0.0358(7) Uani 1 1 d . . . . .
C48 C 0.9197(3) 0.5142(2) 0.14995(13) 0.0378(8) Uani 1 1 d . . . . .
C49 C 0.9166(3) 0.5449(2) 0.23618(13) 0.0333(7) Uani 1 1 d . . . . .
C50 C 1.0263(4) 0.4988(3) 0.12873(16) 0.0574(11) Uani 1 1 d . . . . .
H50A H 1.029946 0.526512 0.096812 0.086 Uiso 1 1 calc R U . . .
H50B H 1.029546 0.439956 0.123022 0.086 Uiso 1 1 calc R U . . .
H50C H 1.088198 0.520011 0.152672 0.086 Uiso 1 1 calc R U . . .
C51 C 0.9855(4) 0.6684(3) 0.13629(17) 0.0537(10) Uani 1 1 d . . . . .
H51A H 0.985750 0.657146 0.100144 0.081 Uiso 1 1 calc R U . . .
H51B H 1.058589 0.663014 0.153357 0.081 Uiso 1 1 calc R U . . .
H51C H 0.965156 0.724043 0.141834 0.081 Uiso 1 1 calc R U . . .
C52 C 0.7501(3) 0.5402(2) 0.10927(14) 0.0417(8) Uani 1 1 d . . . . .
C53 C 0.9519(3) 0.4042(2) 0.21629(14) 0.0388(8) Uani 1 1 d . . . . .
H53A H 1.003716 0.385540 0.193396 0.047 Uiso 1 1 calc R U . . .
H53B H 0.990618 0.409532 0.250658 0.047 Uiso 1 1 calc R U . . .
C54 C 0.7980(4) 0.3997(3) 0.09979(15) 0.0550(11) Uani 1 1 d . . . . .
H54A H 0.866055 0.377070 0.091303 0.066 Uiso 1 1 calc R U . . .
H54B H 0.747395 0.398694 0.068551 0.066 Uiso 1 1 calc R U . . .
C55 C 0.8270(3) 0.3109(2) 0.25870(14) 0.0353(7) Uani 1 1 d . . . . .
C56 C 0.8104(3) 0.2994(2) 0.17068(14) 0.0417(8) Uani 1 1 d . . . . .
H56 H 0.864770 0.269636 0.153705 0.050 Uiso 1 1 calc R U . . .
C57 C 0.7222(3) 0.2391(2) 0.19141(14) 0.0401(8) Uani 1 1 d . . . . .
H57 H 0.728700 0.181290 0.180323 0.048 Uiso 1 1 calc R U . . .
C58 C 0.6394(4) 0.3255(2) 0.13366(16) 0.0551(11) Uani 1 1 d . . . . .
C59 C 0.6880(3) 0.2065(2) 0.28209(15) 0.0410(8) Uani 1 1 d . . . . .
H59A H 0.677966 0.147894 0.271644 0.049 Uiso 1 1 calc R U . . .
H59B H 0.734294 0.211193 0.314690 0.049 Uiso 1 1 calc R U . . .
C60 C 0.5178(4) 0.2188(3) 0.16943(17) 0.0534(10) Uani 1 1 d . . . . .
H60A H 0.532694 0.160516 0.169012 0.064 Uiso 1 1 calc R U . . .
H60B H 0.470992 0.228436 0.138188 0.064 Uiso 1 1 calc R U . . .
C61 C 0.5639(3) 0.2798(2) 0.33110(14) 0.0369(8) Uani 1 1 d . . . . .
C62 C 0.3930(3) 0.2309(2) 0.29200(17) 0.0451(9) Uani 1 1 d . . . . .
H62 H 0.349562 0.184514 0.306137 0.054 Uiso 1 1 calc R U . . .
C63 C 0.4818(3) 0.2003(2) 0.26119(17) 0.0466(9) Uani 1 1 d . . . . .
H63 H 0.477519 0.139330 0.258643 0.056 Uiso 1 1 calc R U . . .
C64 C 0.3656(3) 0.2746(2) 0.20914(17) 0.0465(9) Uani 1 1 d . . . . .
C65 C 0.4052(3) 0.3089(2) 0.37526(16) 0.0443(9) Uani 1 1 d . . . . .
H65A H 0.352585 0.264421 0.384425 0.053 Uiso 1 1 calc R U . . .
H65B H 0.463826 0.317731 0.403482 0.053 Uiso 1 1 calc R U . . .
C66 C 0.2209(3) 0.3004(3) 0.26380(18) 0.0513(10) Uani 1 1 d . . . . .
H66A H 0.178336 0.306984 0.230927 0.062 Uiso 1 1 calc R U . . .
H66B H 0.180915 0.257042 0.281493 0.062 Uiso 1 1 calc R U . . .
C67 C 0.3944(3) 0.4550(2) 0.39084(14) 0.0400(8) Uani 1 1 d . . . . .
C68 C 0.2190(3) 0.4799(2) 0.35571(14) 0.0391(8) Uani 1 1 d . . . . .
C69 C 0.2368(3) 0.3863(2) 0.34709(16) 0.0430(9) Uani 1 1 d . . . . .
C70 C 0.1576(4) 0.3265(3) 0.3707(2) 0.0652(14) Uani 1 1 d . . . . .
H70A H 0.177596 0.270721 0.365397 0.098 Uiso 1 1 calc R U . . .
H70B H 0.083126 0.331260 0.355137 0.098 Uiso 1 1 calc R U . . .
H70C H 0.161237 0.339178 0.406894 0.098 Uiso 1 1 calc R U . . .
C71 C 0.1204(4) 0.4976(3) 0.38283(18) 0.0568(11) Uani 1 1 d . . . . .
H71A H 0.127952 0.475246 0.416528 0.085 Uiso 1 1 calc R U . . .
H71B H 0.053604 0.472278 0.363762 0.085 Uiso 1 1 calc R U . . .
H71C H 0.116027 0.556835 0.385647 0.085 Uiso 1 1 calc R U . . .
C72 C 0.2118(3) 0.4471(2) 0.26874(15) 0.0416(9) Uani 1 1 d . . . . .
C73 C 0.3471(3) 0.5963(2) 0.40222(14) 0.0436(9) Uani 1 1 d . . . . .
H73A H 0.279072 0.617714 0.411783 0.052 Uiso 1 1 calc R U . . .
H73B H 0.399100 0.596846 0.432973 0.052 Uiso 1 1 calc R U . . .
C74 C 0.1814(3) 0.5888(2) 0.28921(16) 0.0422(9) Uani 1 1 d . . . . .
H74A H 0.134087 0.610286 0.313284 0.051 Uiso 1 1 calc R U . . .
H74B H 0.139216 0.584711 0.255590 0.051 Uiso 1 1 calc R U . . .
C75 C 0.5023(3) 0.6743(2) 0.36843(13) 0.0360(8) Uani 1 1 d . . . . .
C76 C 0.3271(3) 0.6942(2) 0.33087(14) 0.0380(6) Uani 1 1 d . U . . .
H76 H 0.272535 0.724272 0.347467 0.046 Uiso 1 1 calc R U . . .
C77 C 0.4129(3) 0.7538(2) 0.30864(13) 0.0340(6) Uani 1 1 d . U . . .
H77 H 0.403059 0.811984 0.317472 0.041 Uiso 1 1 calc R U . . .
C78 C 0.3110(3) 0.6724(2) 0.24329(14) 0.0350(6) Uani 1 1 d . U . . .
C79 C 0.6166(3) 0.7822(2) 0.33124(14) 0.0370(6) Uani 1 1 d . U . . .
H79A H 0.598694 0.839864 0.330195 0.044 Uiso 1 1 calc R U . . .
H79B H 0.663046 0.775561 0.363061 0.044 Uiso 1 1 calc R U . . .
C80 C 0.4457(3) 0.7787(2) 0.21671(14) 0.0398(7) Uani 1 1 d . U . . .
H80A H 0.400468 0.769488 0.183999 0.048 Uiso 1 1 calc R U . . .
H80B H 0.452804 0.838114 0.224784 0.048 Uiso 1 1 calc R U . . .
C81 C 0.7733(3) 0.7281(2) 0.29473(13) 0.0340(7) Uani 1 1 d . . . . .
C82 C 0.7436(3) 0.7628(2) 0.21036(13) 0.0345(7) Uani 1 1 d . . . . .
H82 H 0.786158 0.809191 0.195751 0.041 Uiso 1 1 calc R U . . .
C83 C 0.6507(3) 0.7925(2) 0.23922(13) 0.0350(6) Uani 1 1 d . U . . .
H83 H 0.649725 0.853272 0.238784 0.042 Uiso 1 1 calc R U . . .
C84 C 0.5746(3) 0.7093(2) 0.17049(15) 0.0404(8) Uani 1 1 d . . . . .
C85 C 0.7361(3) 0.6851(2) 0.12702(14) 0.0405(8) Uani 1 1 d . . . . .
H85A H 0.678994 0.676990 0.098125 0.049 Uiso 1 1 calc R U . . .
H85B H 0.788558 0.730830 0.119377 0.049 Uiso 1 1 calc R U . . .
C86 C 0.9146(3) 0.6943(2) 0.24045(14) 0.0378(8) Uani 1 1 d . . . . .
H86A H 0.956166 0.736170 0.222354 0.045 Uiso 1 1 calc R U . . .
H86B H 0.956233 0.688021 0.273585 0.045 Uiso 1 1 calc R U . . .
O5W O 0.6799(6) 0.7629(7) -0.0667(3) 0.164(3) Uani 1 1 d G . . . .
H5WA H 0.619101 0.771239 -0.054312 0.246 Uiso 1 1 d G U . . .
H5WB H 0.659999 0.746757 -0.097690 0.246 Uiso 1 1 d G U . . .
O13W O 0.6618(5) 0.0521(3) 0.6295(3) 0.1170(16) Uani 1 1 d G . . . .
H13C H 0.626829 0.093501 0.619205 0.175 Uiso 1 1 d G U . . .
H13D H 0.727445 0.062466 0.620720 0.175 Uiso 1 1 d G U . . .
O18W O 0.3819(4) -0.0397(2) 0.8031(2) 0.0938(13) Uani 1 1 d G . . . .
H18A H 0.401645 0.002576 0.823139 0.141 Uiso 1 1 d G U . . .
H18B H 0.311682 -0.038404 0.796285 0.141 Uiso 1 1 d G U . . .
C34 C 1.1685(4) 1.0548(2) 0.6269(2) 0.0628(13) Uani 1 1 d . . . . .
H34A H 1.247918 1.071307 0.632620 0.075 Uiso 1 1 calc R U . . .
H34B H 1.135670 1.090751 0.601434 0.075 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13 H13A 0.8712 . ?
O13 H13B 0.8697 . ?
O1 C20 1.367(5) . ?
O1 C22 1.409(6) . ?
N3 C11 1.501(6) . ?
N3 C12 1.362(7) . ?
N3 C16 1.314(7) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N4 C23 1.460(8) . ?
C1 C2 1.413(7) . ?
C1 C6 1.416(7) . ?
C1 C10 1.421(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.336(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.347(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.433(8) . ?
C6 C7 1.407(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.354(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.419(9) . ?
C9 C10 1.367(8) . ?
C9 C11 1.522(9) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.374(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.360(6) . ?
C14 C15 1.388(7) . ?
C14 C17 1.447(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.176(6) . ?
C18 C19 1.431(6) . ?
C19 C20 1.411(6) . ?
C19 C21 1.395(6) 2_565 ?
C20 C21 1.370(6) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.495(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O2 C44 1.362(4) . ?
O2 C45 1.435(4) . ?
N1 C35 1.334(5) . ?
N1 C39 1.345(6) . ?
N1 C34 1.502(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C46 1.488(5) . ?
C24 C25 1.353(7) . ?
C24 C29 1.407(7) . ?
C24 C33 1.462(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.340(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.453(7) . ?
C29 C30 1.420(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.342(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.437(7) . ?
C32 C33 1.348(7) . ?
C32 C34 1.473(7) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.369(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(5) . ?
C37 C38 1.401(6) . ?
C37 C40 1.427(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.352(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.178(5) . ?
C41 C42 1.431(5) . ?
C42 C43 1.403(5) . ?
C42 C44 1.400(5) 2_766 ?
C43 H43 0.9500 . ?
C43 C44 1.385(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.496(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O3 C55 1.222(4) . ?
O4 C58 1.227(5) . ?
O5 C49 1.220(4) . ?
O6 C52 1.229(5) . ?
O7 C81 1.224(4) . ?
O8 C84 1.229(5) . ?
O9 C75 1.213(4) . ?
O10 C78 1.202(4) . ?
O11 C67 1.232(5) . ?
O12 C72 1.224(5) . ?
O18 C61 1.226(4) . ?
O14 C64 1.232(5) . ?
N5 C73 1.447(5) . ?
N5 C75 1.364(5) . ?
N5 C76 1.437(5) . ?
N6 C75 1.385(4) . ?
N6 C77 1.441(4) . ?
N6 C79 1.450(4) . ?
N7 C74 1.455(4) . ?
N7 C76 1.440(5) . ?
N7 C78 1.362(5) . ?
N8 C77 1.442(6) . ?
N8 C78 1.384(6) . ?
N8 C80 1.455(6) . ?
N9 C79 1.445(5) . ?
N9 C81 1.367(5) . ?
N9 C83 1.443(5) . ?
N10 C81 1.363(5) . ?
N10 C82 1.440(5) . ?
N10 C86 1.448(5) . ?
N11 C80 1.448(5) . ?
N11 C83 1.445(4) . ?
N11 C84 1.358(5) . ?
N12 C82 1.461(4) . ?
N12 C84 1.370(5) . ?
N12 C85 1.446(5) . ?
N13 C47 1.467(4) . ?
N13 C49 1.375(5) . ?
N13 C86 1.445(5) . ?
N14 C48 1.468(4) . ?
N14 C49 1.363(5) . ?
N14 C53 1.453(5) . ?
N15 C48 1.440(5) . ?
N15 C52 1.355(5) . ?
N15 C54 1.452(5) . ?
N16 C47 1.459(5) . ?
N16 C52 1.362(5) . ?
N16 C85 1.439(5) . ?
N17 C53 1.445(5) . ?
N17 C55 1.366(5) . ?
N17 C56 1.445(5) . ?
N18 C55 1.365(5) . ?
N18 C57 1.438(5) . ?
N18 C59 1.454(5) . ?
N19 C57 1.454(5) . ?
N19 C58 1.386(6) . ?
N19 C60 1.450(6) . ?
N20 C54 1.468(6) . ?
N20 C56 1.427(5) . ?
N20 C58 1.354(6) . ?
N21 C61 1.373(5) . ?
N21 C62 1.436(5) . ?
N21 C65 1.446(5) . ?
N22 C59 1.441(5) . ?
N22 C61 1.379(5) . ?
N22 C63 1.450(5) . ?
N23 C60 1.450(6) . ?
N23 C63 1.452(6) . ?
N23 C64 1.362(5) . ?
N24 C62 1.455(5) . ?
N24 C64 1.361(6) . ?
N24 C66 1.447(5) . ?
N25 C67 1.351(5) . ?
N25 C68 1.457(5) . ?
N25 C73 1.460(5) . ?
N26 C65 1.444(5) . ?
N26 C67 1.355(5) . ?
N26 C69 1.466(5) . ?
N27 C68 1.476(5) . ?
N27 C72 1.364(5) . ?
N27 C74 1.438(5) . ?
N28 C66 1.444(5) . ?
N28 C69 1.447(5) . ?
N28 C72 1.363(5) . ?
C47 C48 1.571(5) . ?
C47 C51 1.534(5) . ?
C48 C50 1.522(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C56 H56 1.0000 . ?
C56 C57 1.564(6) . ?
C57 H57 1.0000 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C62 H62 1.0000 . ?
C62 C63 1.544(6) . ?
C63 H63 1.0000 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C68 C69 1.585(5) . ?
C68 C71 1.524(5) . ?
C69 C70 1.522(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C76 H76 1.0000 . ?
C76 C77 1.555(5) . ?
C77 H77 1.0000 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C82 H82 1.0000 . ?
C82 C83 1.550(5) . ?
C83 H83 1.0000 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O5W H5WA 0.8700 . ?
O5W H5WB 0.8693 . ?
O13W H13C 0.8702 . ?
O13W H13D 0.8703 . ?
O18W H18A 0.8699 . ?
O18W H18B 0.8695 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

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
H13A O13 H13B 104.5 . . ?
C20 O1 C22 118.1(3) . . ?
C12 N3 C11 119.4(5) . . ?
C16 N3 C11 120.4(5) . . ?
C16 N3 C12 120.2(5) . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C23 N4 H4A 109.5 . . ?
C23 N4 H4B 109.5 . . ?
C23 N4 H4C 109.5 . . ?
C2 C1 C6 118.9(5) . . ?
C2 C1 C10 122.4(5) . . ?
C6 C1 C10 118.7(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(6) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(6) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.1(5) . . ?
C7 C6 C1 119.9(5) . . ?
C7 C6 C5 122.0(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.7(5) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C11 116.0(6) . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 C11 123.7(6) . . ?
C1 C10 H10 119.9 . . ?
C9 C10 C1 120.1(5) . . ?
C9 C10 H10 119.9 . . ?
N3 C11 C9 108.7(4) . . ?
N3 C11 H11A 109.9 . . ?
N3 C11 H11B 109.9 . . ?
C9 C11 H11A 109.9 . . ?
C9 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N3 C12 H12 119.9 . . ?
N3 C12 C13 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 118.8(4) . . ?
C13 C14 C17 123.3(4) . . ?
C15 C14 C17 117.9(4) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(5) . . ?
C16 C15 H15 120.5 . . ?
N3 C16 C15 121.4(6) . . ?
N3 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C14 174.4(5) . . ?
C17 C18 C19 174.4(5) . . ?
C20 C19 C18 120.5(4) . . ?
C21 C19 C18 119.7(4) 2_565 . ?
C21 C19 C20 119.6(4) 2_565 . ?
O1 C20 C19 115.6(3) . . ?
O1 C20 C21 124.9(4) . . ?
C21 C20 C19 119.6(4) . . ?
C19 C21 H21 119.6 2_565 . ?
C20 C21 C19 120.8(4) . 2_565 ?
C20 C21 H21 119.6 . . ?
O1 C22 H22A 110.0 . . ?
O1 C22 H22B 110.0 . . ?
O1 C22 C23 108.4(5) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
N4 C23 C22 113.7(5) . . ?
N4 C23 H23A 108.8 . . ?
N4 C23 H23B 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C44 O2 C45 117.4(3) . . ?
C35 N1 C39 120.3(3) . . ?
C35 N1 C34 120.7(4) . . ?
C39 N1 C34 119.0(4) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C46 N2 H2A 109.5 . . ?
C46 N2 H2B 109.5 . . ?
C46 N2 H2C 109.5 . . ?
C25 C24 C29 121.0(5) . . ?
C25 C24 C33 122.6(5) . . ?
C29 C24 C33 116.5(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.4(5) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.9(5) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.7(5) . . ?
C29 C28 H28 120.6 . . ?
C24 C29 C28 118.2(4) . . ?
C24 C29 C30 122.0(5) . . ?
C30 C29 C28 119.8(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(5) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C34 117.8(4) . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 C34 121.6(5) . . ?
C24 C33 H33 119.7 . . ?
C32 C33 C24 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
N1 C35 H35 119.2 . . ?
N1 C35 C36 121.6(4) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.1(4) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C38 118.1(3) . . ?
C36 C37 C40 121.4(4) . . ?
C38 C37 C40 120.5(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
N1 C39 C38 121.2(4) . . ?
N1 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C37 176.7(4) . . ?
C40 C41 C42 175.2(4) . . ?
C43 C42 C41 118.3(3) . . ?
C44 C42 C41 121.3(3) 2_766 . ?
C44 C42 C43 120.3(3) 2_766 . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
O2 C44 C42 117.1(3) . 2_766 ?
O2 C44 C43 123.5(3) . . ?
C43 C44 C42 119.3(3) . 2_766 ?
O2 C45 H45A 110.1 . . ?
O2 C45 H45B 110.1 . . ?
O2 C45 C46 107.9(3) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
N2 C46 C45 110.8(3) . . ?
N2 C46 H46A 109.5 . . ?
N2 C46 H46B 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C75 N5 C73 123.4(3) . . ?
C75 N5 C76 113.3(3) . . ?
C76 N5 C73 122.6(3) . . ?
C75 N6 C77 111.5(3) . . ?
C75 N6 C79 121.0(3) . . ?
C77 N6 C79 121.9(3) . . ?
C76 N7 C74 122.9(3) . . ?
C78 N7 C74 122.1(3) . . ?
C78 N7 C76 113.7(3) . . ?
C77 N8 C80 124.9(4) . . ?
C78 N8 C77 113.5(4) . . ?
C78 N8 C80 121.6(4) . . ?
C81 N9 C79 123.0(3) . . ?
C81 N9 C83 113.0(3) . . ?
C83 N9 C79 123.7(3) . . ?
C81 N10 C82 113.2(3) . . ?
C81 N10 C86 122.8(3) . . ?
C82 N10 C86 123.1(3) . . ?
C83 N11 C80 122.0(3) . . ?
C84 N11 C80 121.4(3) . . ?
C84 N11 C83 112.8(3) . . ?
C84 N12 C82 111.3(3) . . ?
C84 N12 C85 121.8(3) . . ?
C85 N12 C82 121.1(3) . . ?
C49 N13 C47 112.2(3) . . ?
C49 N13 C86 121.2(3) . . ?
C86 N13 C47 126.2(3) . . ?
C49 N14 C48 112.5(3) . . ?
C49 N14 C53 120.4(3) . . ?
C53 N14 C48 124.8(3) . . ?
C48 N15 C54 125.3(3) . . ?
C52 N15 C48 113.3(3) . . ?
C52 N15 C54 120.9(3) . . ?
C52 N16 C47 112.7(3) . . ?
C52 N16 C85 121.2(3) . . ?
C85 N16 C47 125.9(3) . . ?
C53 N17 C56 123.5(3) . . ?
C55 N17 C53 122.4(3) . . ?
C55 N17 C56 113.0(3) . . ?
C55 N18 C57 113.2(3) . . ?
C55 N18 C59 121.8(3) . . ?
C57 N18 C59 125.0(3) . . ?
C58 N19 C57 110.8(4) . . ?
C58 N19 C60 122.4(4) . . ?
C60 N19 C57 120.7(3) . . ?
C56 N20 C54 122.8(4) . . ?
C58 N20 C54 123.1(4) . . ?
C58 N20 C56 112.7(4) . . ?
C61 N21 C62 111.9(3) . . ?
C61 N21 C65 121.6(3) . . ?
C62 N21 C65 122.6(3) . . ?
C59 N22 C63 123.1(3) . . ?
C61 N22 C59 123.0(3) . . ?
C61 N22 C63 112.0(3) . . ?
C60 N23 C63 123.7(3) . . ?
C64 N23 C60 123.4(4) . . ?
C64 N23 C63 112.0(4) . . ?
C64 N24 C62 112.8(3) . . ?
C64 N24 C66 123.7(4) . . ?
C66 N24 C62 122.9(4) . . ?
C67 N25 C68 112.9(3) . . ?
C67 N25 C73 122.1(3) . . ?
C68 N25 C73 125.0(3) . . ?
C65 N26 C69 125.0(3) . . ?
C67 N26 C65 121.5(3) . . ?
C67 N26 C69 113.1(3) . . ?
C72 N27 C68 112.8(3) . . ?
C72 N27 C74 121.6(3) . . ?
C74 N27 C68 125.4(3) . . ?
C66 N28 C69 127.3(3) . . ?
C72 N28 C66 119.4(4) . . ?
C72 N28 C69 113.1(3) . . ?
N13 C47 C48 102.9(3) . . ?
N13 C47 C51 110.9(3) . . ?
N16 C47 N13 112.5(3) . . ?
N16 C47 C48 102.2(3) . . ?
N16 C47 C51 111.4(3) . . ?
C51 C47 C48 116.6(3) . . ?
N14 C48 C47 102.9(3) . . ?
N14 C48 C50 110.4(3) . . ?
N15 C48 N14 112.8(3) . . ?
N15 C48 C47 102.9(3) . . ?
N15 C48 C50 113.4(3) . . ?
C50 C48 C47 113.8(3) . . ?
O5 C49 N13 125.0(3) . . ?
O5 C49 N14 125.8(3) . . ?
N14 C49 N13 109.1(3) . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C52 N15 126.1(4) . . ?
O6 C52 N16 125.3(4) . . ?
N15 C52 N16 108.5(3) . . ?
N14 C53 H53A 109.0 . . ?
N14 C53 H53B 109.0 . . ?
N17 C53 N14 113.0(3) . . ?
N17 C53 H53A 109.0 . . ?
N17 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
N15 C54 N20 114.1(3) . . ?
N15 C54 H54A 108.7 . . ?
N15 C54 H54B 108.7 . . ?
N20 C54 H54A 108.7 . . ?
N20 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
O3 C55 N17 125.7(3) . . ?
O3 C55 N18 126.6(3) . . ?
N18 C55 N17 107.7(3) . . ?
N17 C56 H56 111.7 . . ?
N17 C56 C57 102.5(3) . . ?
N20 C56 N17 114.9(3) . . ?
N20 C56 H56 111.7 . . ?
N20 C56 C57 103.8(3) . . ?
C57 C56 H56 111.7 . . ?
N18 C57 N19 115.2(3) . . ?
N18 C57 C56 102.9(3) . . ?
N18 C57 H57 111.8 . . ?
N19 C57 C56 102.6(3) . . ?
N19 C57 H57 111.8 . . ?
C56 C57 H57 111.8 . . ?
O4 C58 N19 124.8(5) . . ?
O4 C58 N20 126.4(5) . . ?
N20 C58 N19 108.8(4) . . ?
N18 C59 H59A 108.6 . . ?
N18 C59 H59B 108.6 . . ?
N22 C59 N18 114.5(3) . . ?
N22 C59 H59A 108.6 . . ?
N22 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?
N19 C60 N23 112.8(3) . . ?
N19 C60 H60A 109.0 . . ?
N19 C60 H60B 109.0 . . ?
N23 C60 H60A 109.0 . . ?
N23 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
O18 C61 N21 126.6(4) . . ?
O18 C61 N22 125.2(3) . . ?
N21 C61 N22 108.2(3) . . ?
N21 C62 N24 114.7(3) . . ?
N21 C62 H62 111.6 . . ?
N21 C62 C63 104.3(3) . . ?
N24 C62 H62 111.6 . . ?
N24 C62 C63 102.6(3) . . ?
C63 C62 H62 111.6 . . ?
N22 C63 N23 114.0(3) . . ?
N22 C63 C62 103.1(3) . . ?
N22 C63 H63 111.8 . . ?
N23 C63 C62 103.8(3) . . ?
N23 C63 H63 111.8 . . ?
C62 C63 H63 111.8 . . ?
O14 C64 N23 125.9(4) . . ?
O14 C64 N24 125.6(4) . . ?
N24 C64 N23 108.6(4) . . ?
N21 C65 H65A 108.6 . . ?
N21 C65 H65B 108.6 . . ?
N26 C65 N21 114.9(3) . . ?
N26 C65 H65A 108.6 . . ?
N26 C65 H65B 108.6 . . ?
H65A C65 H65B 107.5 . . ?
N24 C66 H66A 108.6 . . ?
N24 C66 H66B 108.6 . . ?
N28 C66 N24 114.8(3) . . ?
N28 C66 H66A 108.6 . . ?
N28 C66 H66B 108.6 . . ?
H66A C66 H66B 107.5 . . ?
O11 C67 N25 124.9(4) . . ?
O11 C67 N26 125.7(4) . . ?
N25 C67 N26 109.4(3) . . ?
N25 C68 N27 112.3(3) . . ?
N25 C68 C69 102.8(3) . . ?
N25 C68 C71 112.4(3) . . ?
N27 C68 C69 101.8(3) . . ?
N27 C68 C71 111.0(3) . . ?
C71 C68 C69 116.0(3) . . ?
N26 C69 C68 101.7(3) . . ?
N26 C69 C70 111.7(3) . . ?
N28 C69 N26 113.0(3) . . ?
N28 C69 C68 103.2(3) . . ?
N28 C69 C70 111.4(4) . . ?
C70 C69 C68 115.2(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O12 C72 N27 125.2(4) . . ?
O12 C72 N28 125.8(4) . . ?
N28 C72 N27 108.9(3) . . ?
N5 C73 N25 114.2(3) . . ?
N5 C73 H73A 108.7 . . ?
N5 C73 H73B 108.7 . . ?
N25 C73 H73A 108.7 . . ?
N25 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
N7 C74 H74A 108.7 . . ?
N7 C74 H74B 108.7 . . ?
N27 C74 N7 114.0(3) . . ?
N27 C74 H74A 108.7 . . ?
N27 C74 H74B 108.7 . . ?
H74A C74 H74B 107.6 . . ?
O9 C75 N5 127.0(3) . . ?
O9 C75 N6 125.2(3) . . ?
N5 C75 N6 107.8(3) . . ?
N5 C76 N7 115.2(3) . . ?
N5 C76 H76 111.6 . . ?
N5 C76 C77 102.8(3) . . ?
N7 C76 H76 111.6 . . ?
N7 C76 C77 103.3(3) . . ?
C77 C76 H76 111.6 . . ?
N6 C77 N8 115.4(3) . . ?
N6 C77 C76 103.8(3) . . ?
N6 C77 H77 111.5 . . ?
N8 C77 C76 102.5(3) . . ?
N8 C77 H77 111.5 . . ?
C76 C77 H77 111.5 . . ?
O10 C78 N7 127.6(3) . . ?
O10 C78 N8 125.7(4) . . ?
N7 C78 N8 106.7(3) . . ?
N6 C79 H79A 109.0 . . ?
N6 C79 H79B 109.0 . . ?
N9 C79 N6 113.0(3) . . ?
N9 C79 H79A 109.0 . . ?
N9 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
N8 C80 H80A 108.9 . . ?
N8 C80 H80B 108.9 . . ?
N11 C80 N8 113.3(3) . . ?
N11 C80 H80A 108.9 . . ?
N11 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
O7 C81 N9 126.4(3) . . ?
O7 C81 N10 126.1(3) . . ?
N10 C81 N9 107.5(3) . . ?
N10 C82 N12 114.2(3) . . ?
N10 C82 H82 111.8 . . ?
N10 C82 C83 103.1(3) . . ?
N12 C82 H82 111.8 . . ?
N12 C82 C83 103.4(3) . . ?
C83 C82 H82 111.8 . . ?
N9 C83 N11 115.6(3) . . ?
N9 C83 C82 103.0(3) . . ?
N9 C83 H83 111.5 . . ?
N11 C83 C82 103.1(3) . . ?
N11 C83 H83 111.5 . . ?
C82 C83 H83 111.5 . . ?
O8 C84 N11 126.3(4) . . ?
O8 C84 N12 125.1(4) . . ?
N11 C84 N12 108.6(3) . . ?
N12 C85 H85A 108.9 . . ?
N12 C85 H85B 108.9 . . ?
N16 C85 N12 113.3(3) . . ?
N16 C85 H85A 108.9 . . ?
N16 C85 H85B 108.9 . . ?
H85A C85 H85B 107.7 . . ?
N10 C86 H86A 108.7 . . ?
N10 C86 H86B 108.7 . . ?
N13 C86 N10 114.1(3) . . ?
N13 C86 H86A 108.7 . . ?
N13 C86 H86B 108.7 . . ?
H86A C86 H86B 107.6 . . ?
H5WA O5W H5WB 104.5 . . ?
H13C O13W H13D 104.6 . . ?
H18A O18W H18B 104.6 . . ?
N1 C34 H34A 109.4 . . ?
N1 C34 H34B 109.4 . . ?
C32 C34 N1 111.3(4) . . ?
C32 C34 H34A 109.4 . . ?
C32 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?

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
O1 C20 C21 C19 -178.9(3) . . . 2_565 ?
O1 C22 C23 N4 55.1(7) . . . . ?
N3 C12 C13 C14 0.7(8) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 C6 C7 C8 0.9(6) . . . . ?
C2 C1 C6 C5 -0.6(6) . . . . ?
C2 C1 C6 C7 178.1(4) . . . . ?
C2 C1 C10 C9 -178.0(4) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C7 -178.3(4) . . . . ?
C5 C6 C7 C8 179.5(4) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
C6 C1 C10 C9 0.7(6) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C7 C8 C9 C11 -175.7(4) . . . . ?
C8 C9 C10 C1 -1.0(7) . . . . ?
C8 C9 C11 N3 84.0(6) . . . . ?
C10 C1 C2 C3 178.8(4) . . . . ?
C10 C1 C6 C5 -179.3(4) . . . . ?
C10 C1 C6 C7 -0.7(6) . . . . ?
C10 C9 C11 N3 -92.8(6) . . . . ?
C11 N3 C12 C13 175.6(5) . . . . ?
C11 N3 C16 C15 -174.5(6) . . . . ?
C11 C9 C10 C1 175.7(4) . . . . ?
C12 N3 C11 C9 -104.2(6) . . . . ?
C12 N3 C16 C15 3.3(9) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C12 C13 C14 C17 -178.9(4) . . . . ?
C13 C14 C15 C16 1.2(8) . . . . ?
C14 C15 C16 N3 -2.8(9) . . . . ?
C16 N3 C11 C9 73.6(7) . . . . ?
C16 N3 C12 C13 -2.2(8) . . . . ?
C17 C14 C15 C16 179.9(5) . . . . ?
C18 C19 C20 O1 -5.4(5) . . . . ?
C18 C19 C20 C21 174.8(3) . . . . ?
C19 C20 C21 C19 0.8(6) . . . 2_565 ?
C20 O1 C22 C23 175.7(4) . . . . ?
C21 C19 C20 O1 179.0(3) 2_565 . . . ?
C21 C19 C20 C21 -0.8(6) 2_565 . . . ?
C22 O1 C20 C19 162.7(4) . . . . ?
C22 O1 C20 C21 -17.5(6) . . . . ?
O2 C45 C46 N2 -57.5(4) . . . . ?
N1 C35 C36 C37 0.1(6) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C24 C29 C30 C31 1.3(6) . . . . ?
C25 C24 C29 C28 -1.2(6) . . . . ?
C25 C24 C29 C30 178.4(4) . . . . ?
C25 C24 C33 C32 -180.0(4) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C27 C28 C29 C24 0.2(6) . . . . ?
C27 C28 C29 C30 -179.4(4) . . . . ?
C28 C29 C30 C31 -179.1(4) . . . . ?
C29 C24 C25 C26 1.2(7) . . . . ?
C29 C24 C33 C32 -0.3(5) . . . . ?
C29 C30 C31 C32 0.2(6) . . . . ?
C30 C31 C32 C33 -1.8(6) . . . . ?
C30 C31 C32 C34 179.7(4) . . . . ?
C31 C32 C33 C24 1.8(6) . . . . ?
C31 C32 C34 N1 74.0(5) . . . . ?
C33 C24 C25 C26 -179.1(4) . . . . ?
C33 C24 C29 C28 179.1(3) . . . . ?
C33 C24 C29 C30 -1.3(5) . . . . ?
C33 C32 C34 N1 -104.5(5) . . . . ?
C35 N1 C39 C38 0.8(8) . . . . ?
C35 N1 C34 C32 -109.9(5) . . . . ?
C35 C36 C37 C38 0.6(6) . . . . ?
C35 C36 C37 C40 -179.8(4) . . . . ?
C36 C37 C38 C39 -0.6(7) . . . . ?
C37 C38 C39 N1 -0.1(9) . . . . ?
C39 N1 C35 C36 -0.8(6) . . . . ?
C39 N1 C34 C32 69.8(6) . . . . ?
C40 C37 C38 C39 179.8(5) . . . . ?
C41 C42 C43 C44 -176.6(3) . . . . ?
C42 C43 C44 O2 -179.6(3) . . . . ?
C42 C43 C44 C42 -0.9(5) . . . 2_766 ?
C44 O2 C45 C46 -179.3(3) . . . . ?
C44 C42 C43 C44 0.9(5) 2_766 . . . ?
C45 O2 C44 C42 -169.0(3) . . . 2_766 ?
C45 O2 C44 C43 9.8(5) . . . . ?
N5 C76 C77 N6 5.7(3) . . . . ?
N5 C76 C77 N8 126.1(3) . . . . ?
N7 C76 C77 N6 -114.5(3) . . . . ?
N7 C76 C77 N8 5.9(4) . . . . ?
N10 C82 C83 N9 -0.2(3) . . . . ?
N10 C82 C83 N11 -120.8(3) . . . . ?
N12 C82 C83 N9 119.0(3) . . . . ?
N12 C82 C83 N11 -1.6(3) . . . . ?
N13 C47 C48 N14 5.8(3) . . . . ?
N13 C47 C48 N15 123.2(3) . . . . ?
N13 C47 C48 C50 -113.6(3) . . . . ?
N16 C47 C48 N14 -111.0(3) . . . . ?
N16 C47 C48 N15 6.4(3) . . . . ?
N16 C47 C48 C50 129.5(3) . . . . ?
N17 C56 C57 N18 -7.2(3) . . . . ?
N17 C56 C57 N19 112.8(3) . . . . ?
N20 C56 C57 N18 -127.1(3) . . . . ?
N20 C56 C57 N19 -7.1(4) . . . . ?
N21 C62 C63 N22 4.2(4) . . . . ?
N21 C62 C63 N23 -115.0(3) . . . . ?
N24 C62 C63 N22 124.1(3) . . . . ?
N24 C62 C63 N23 4.9(3) . . . . ?
N25 C68 C69 N26 -2.5(3) . . . . ?
N25 C68 C69 N28 -119.9(3) . . . . ?
N25 C68 C69 C70 118.5(4) . . . . ?
N27 C68 C69 N26 113.9(3) . . . . ?
N27 C68 C69 N28 -3.4(3) . . . . ?
N27 C68 C69 C70 -125.1(4) . . . . ?
C47 N13 C49 O5 180.0(3) . . . . ?
C47 N13 C49 N14 0.5(4) . . . . ?
C47 N13 C86 N10 89.9(4) . . . . ?
C47 N16 C52 O6 -176.0(3) . . . . ?
C47 N16 C52 N15 1.2(4) . . . . ?
C47 N16 C85 N12 -81.4(4) . . . . ?
C48 N14 C49 O5 -175.6(3) . . . . ?
C48 N14 C49 N13 3.8(4) . . . . ?
C48 N14 C53 N17 -95.3(4) . . . . ?
C48 N15 C52 O6 -179.2(4) . . . . ?
C48 N15 C52 N16 3.7(4) . . . . ?
C48 N15 C54 N20 81.3(5) . . . . ?
C49 N13 C47 N16 105.1(3) . . . . ?
C49 N13 C47 C48 -4.2(4) . . . . ?
C49 N13 C47 C51 -129.5(3) . . . . ?
C49 N13 C86 N10 -97.7(4) . . . . ?
C49 N14 C48 N15 -116.3(3) . . . . ?
C49 N14 C48 C47 -6.1(4) . . . . ?
C49 N14 C48 C50 115.7(4) . . . . ?
C49 N14 C53 N17 103.5(4) . . . . ?
C51 C47 C48 N14 127.4(3) . . . . ?
C51 C47 C48 N15 -115.3(3) . . . . ?
C51 C47 C48 C50 7.9(5) . . . . ?
C52 N15 C48 N14 103.7(4) . . . . ?
C52 N15 C48 C47 -6.4(4) . . . . ?
C52 N15 C48 C50 -129.8(4) . . . . ?
C52 N15 C54 N20 -90.2(5) . . . . ?
C52 N16 C47 N13 -114.5(3) . . . . ?
C52 N16 C47 C48 -4.9(4) . . . . ?
C52 N16 C47 C51 120.3(3) . . . . ?
C52 N16 C85 N12 105.6(4) . . . . ?
C53 N14 C48 N15 81.3(4) . . . . ?
C53 N14 C48 C47 -168.6(3) . . . . ?
C53 N14 C48 C50 -46.8(5) . . . . ?
C53 N14 C49 O5 -12.3(5) . . . . ?
C53 N14 C49 N13 167.2(3) . . . . ?
C53 N17 C55 O3 3.6(6) . . . . ?
C53 N17 C55 N18 -174.9(3) . . . . ?
C53 N17 C56 N20 -71.4(5) . . . . ?
C53 N17 C56 C57 176.8(3) . . . . ?
C54 N15 C48 N14 -68.3(5) . . . . ?
C54 N15 C48 C47 -178.5(3) . . . . ?
C54 N15 C48 C50 58.1(5) . . . . ?
C54 N15 C52 O6 -6.8(6) . . . . ?
C54 N15 C52 N16 176.1(3) . . . . ?
C54 N20 C56 N17 82.3(5) . . . . ?
C54 N20 C56 C57 -166.6(3) . . . . ?
C54 N20 C58 O4 -5.8(7) . . . . ?
C54 N20 C58 N19 173.8(3) . . . . ?
C55 N17 C53 N14 -111.7(4) . . . . ?
C55 N17 C56 N20 120.6(4) . . . . ?
C55 N17 C56 C57 8.7(4) . . . . ?
C55 N18 C57 N19 -106.9(4) . . . . ?
C55 N18 C57 C56 3.9(4) . . . . ?
C55 N18 C59 N22 100.1(4) . . . . ?
C56 N17 C53 N14 81.4(4) . . . . ?
C56 N17 C55 O3 171.8(3) . . . . ?
C56 N17 C55 N18 -6.7(4) . . . . ?
C56 N20 C54 N15 -93.4(5) . . . . ?
C56 N20 C58 O4 -173.1(4) . . . . ?
C56 N20 C58 N19 6.6(5) . . . . ?
C57 N18 C55 O3 -177.1(3) . . . . ?
C57 N18 C55 N17 1.3(4) . . . . ?
C57 N18 C59 N22 -77.9(4) . . . . ?
C57 N19 C58 O4 168.0(4) . . . . ?
C57 N19 C58 N20 -11.7(4) . . . . ?
C57 N19 C60 N23 94.3(4) . . . . ?
C58 N19 C57 N18 122.5(4) . . . . ?
C58 N19 C57 C56 11.4(4) . . . . ?
C58 N19 C60 N23 -115.7(4) . . . . ?
C58 N20 C54 N15 100.5(5) . . . . ?
C58 N20 C56 N17 -110.3(4) . . . . ?
C58 N20 C56 C57 0.7(4) . . . . ?
C59 N18 C55 O3 4.7(6) . . . . ?
C59 N18 C55 N17 -176.9(3) . . . . ?
C59 N18 C57 N19 71.3(5) . . . . ?
C59 N18 C57 C56 -178.0(3) . . . . ?
C59 N22 C61 O18 11.6(5) . . . . ?
C59 N22 C61 N21 -168.7(3) . . . . ?
C59 N22 C63 N23 -83.6(4) . . . . ?
C59 N22 C63 C62 164.6(3) . . . . ?
C60 N19 C57 N18 -84.4(4) . . . . ?
C60 N19 C57 C56 164.6(3) . . . . ?
C60 N19 C58 O4 15.4(6) . . . . ?
C60 N19 C58 N20 -164.3(4) . . . . ?
C60 N23 C63 N22 73.2(4) . . . . ?
C60 N23 C63 C62 -175.4(3) . . . . ?
C60 N23 C64 O14 -5.7(6) . . . . ?
C60 N23 C64 N24 174.1(3) . . . . ?
C61 N21 C62 N24 -118.2(4) . . . . ?
C61 N21 C62 C63 -6.8(4) . . . . ?
C61 N21 C65 N26 116.3(4) . . . . ?
C61 N22 C59 N18 -105.5(4) . . . . ?
C61 N22 C63 N23 111.3(4) . . . . ?
C61 N22 C63 C62 -0.5(4) . . . . ?
C62 N21 C61 O18 -173.6(3) . . . . ?
C62 N21 C61 N22 6.7(4) . . . . ?
C62 N21 C65 N26 -87.4(4) . . . . ?
C62 N24 C64 O14 178.6(4) . . . . ?
C62 N24 C64 N23 -1.2(4) . . . . ?
C62 N24 C66 N28 80.7(5) . . . . ?
C63 N22 C59 N18 91.1(4) . . . . ?
C63 N22 C61 O18 176.7(3) . . . . ?
C63 N22 C61 N21 -3.6(4) . . . . ?
C63 N23 C60 N19 -83.1(5) . . . . ?
C63 N23 C64 O14 -175.0(4) . . . . ?
C63 N23 C64 N24 4.8(4) . . . . ?
C64 N23 C60 N19 108.8(4) . . . . ?
C64 N23 C63 N22 -117.5(4) . . . . ?
C64 N23 C63 C62 -6.1(4) . . . . ?
C64 N24 C62 N21 109.9(4) . . . . ?
C64 N24 C62 C63 -2.5(4) . . . . ?
C64 N24 C66 N28 -109.3(4) . . . . ?
C65 N21 C61 O18 -15.1(5) . . . . ?
C65 N21 C61 N22 165.2(3) . . . . ?
C65 N21 C62 N24 83.5(4) . . . . ?
C65 N21 C62 C63 -165.1(3) . . . . ?
C65 N26 C67 O11 4.1(5) . . . . ?
C65 N26 C67 N25 -174.9(3) . . . . ?
C65 N26 C69 N28 -74.5(4) . . . . ?
C65 N26 C69 C68 175.5(3) . . . . ?
C65 N26 C69 C70 52.1(5) . . . . ?
C66 N24 C62 N21 -79.1(4) . . . . ?
C66 N24 C62 C63 168.5(3) . . . . ?
C66 N24 C64 O14 7.7(6) . . . . ?
C66 N24 C64 N23 -172.1(3) . . . . ?
C66 N28 C69 N26 78.9(4) . . . . ?
C66 N28 C69 C68 -172.0(3) . . . . ?
C66 N28 C69 C70 -47.9(5) . . . . ?
C66 N28 C72 O12 -4.3(5) . . . . ?
C66 N28 C72 N27 173.4(3) . . . . ?
C67 N25 C68 N27 -107.0(3) . . . . ?
C67 N25 C68 C69 1.6(4) . . . . ?
C67 N25 C68 C71 127.0(3) . . . . ?
C67 N25 C73 N5 92.1(4) . . . . ?
C67 N26 C65 N21 -104.9(4) . . . . ?
C67 N26 C69 N28 112.8(3) . . . . ?
C67 N26 C69 C68 2.8(4) . . . . ?
C67 N26 C69 C70 -120.6(4) . . . . ?
C68 N25 C67 O11 -179.0(3) . . . . ?
C68 N25 C67 N26 0.0(4) . . . . ?
C68 N25 C73 N5 -88.1(4) . . . . ?
C68 N27 C72 O12 178.2(3) . . . . ?
C68 N27 C72 N28 0.6(4) . . . . ?
C68 N27 C74 N7 89.7(4) . . . . ?
C69 N26 C65 N21 83.0(4) . . . . ?
C69 N26 C67 O11 177.1(3) . . . . ?
C69 N26 C67 N25 -1.9(4) . . . . ?
C69 N28 C66 N24 -85.9(5) . . . . ?
C69 N28 C72 O12 179.2(3) . . . . ?
C69 N28 C72 N27 -3.1(4) . . . . ?
C71 C68 C69 N26 -125.5(4) . . . . ?
C71 C68 C69 N28 117.1(4) . . . . ?
C71 C68 C69 C70 -4.6(5) . . . . ?
C72 N27 C68 N25 111.2(3) . . . . ?
C72 N27 C68 C69 1.9(4) . . . . ?
C72 N27 C68 C71 -122.1(4) . . . . ?
C72 N27 C74 N7 -97.3(4) . . . . ?
C72 N28 C66 N24 98.2(4) . . . . ?
C72 N28 C69 N26 -105.0(3) . . . . ?
C72 N28 C69 C68 4.1(4) . . . . ?
C72 N28 C69 C70 128.3(4) . . . . ?
C73 N5 C75 O9 3.5(6) . . . . ?
C73 N5 C75 N6 -176.1(3) . . . . ?
C73 N5 C76 N7 -78.0(4) . . . . ?
C73 N5 C76 C77 170.4(3) . . . . ?
C73 N25 C67 O11 0.8(5) . . . . ?
C73 N25 C67 N26 179.8(3) . . . . ?
C73 N25 C68 N27 73.2(4) . . . . ?
C73 N25 C68 C69 -178.2(3) . . . . ?
C73 N25 C68 C71 -52.8(4) . . . . ?
C74 N7 C76 N5 76.4(4) . . . . ?
C74 N7 C76 C77 -172.3(3) . . . . ?
C74 N7 C78 O10 -6.9(6) . . . . ?
C74 N7 C78 N8 169.6(3) . . . . ?
C74 N27 C68 N25 -75.3(4) . . . . ?
C74 N27 C68 C69 175.4(3) . . . . ?
C74 N27 C68 C71 51.4(5) . . . . ?
C74 N27 C72 O12 4.5(5) . . . . ?
C74 N27 C72 N28 -173.2(3) . . . . ?
C75 N5 C73 N25 -101.2(4) . . . . ?
C75 N5 C76 N7 111.2(3) . . . . ?
C75 N5 C76 C77 -0.4(4) . . . . ?
C75 N6 C77 N8 -120.6(3) . . . . ?
C75 N6 C77 C76 -9.4(4) . . . . ?
C75 N6 C79 N9 114.3(3) . . . . ?
C76 N5 C73 N25 88.9(4) . . . . ?
C76 N5 C75 O9 174.2(3) . . . . ?
C76 N5 C75 N6 -5.4(4) . . . . ?
C76 N7 C74 N27 -87.1(4) . . . . ?
C76 N7 C78 O10 -173.9(4) . . . . ?
C76 N7 C78 N8 2.6(4) . . . . ?
C77 N6 C75 O9 -170.2(3) . . . . ?
C77 N6 C75 N5 9.5(4) . . . . ?
C77 N6 C79 N9 -94.3(4) . . . . ?
C77 N8 C78 O10 178.4(4) . . . . ?
C77 N8 C78 N7 1.8(5) . . . . ?
C77 N8 C80 N11 77.2(5) . . . . ?
C78 N7 C74 N27 107.2(4) . . . . ?
C78 N7 C76 N5 -116.8(3) . . . . ?
C78 N7 C76 C77 -5.5(4) . . . . ?
C78 N8 C77 N6 107.0(4) . . . . ?
C78 N8 C77 C76 -5.0(4) . . . . ?
C78 N8 C80 N11 -99.9(5) . . . . ?
C79 N6 C75 O9 -16.0(5) . . . . ?
C79 N6 C75 N5 163.6(3) . . . . ?
C79 N6 C77 N8 85.5(4) . . . . ?
C79 N6 C77 C76 -163.3(3) . . . . ?
C79 N9 C81 O7 1.0(5) . . . . ?
C79 N9 C81 N10 -178.5(3) . . . . ?
C79 N9 C83 N11 -71.7(4) . . . . ?
C79 N9 C83 C82 176.7(3) . . . . ?
C80 N8 C77 N6 -70.2(5) . . . . ?
C80 N8 C77 C76 177.8(4) . . . . ?
C80 N8 C78 O10 -4.2(6) . . . . ?
C80 N8 C78 N7 179.2(3) . . . . ?
C80 N11 C83 N9 85.9(4) . . . . ?
C80 N11 C83 C82 -162.6(3) . . . . ?
C80 N11 C84 O8 -13.9(6) . . . . ?
C80 N11 C84 N12 167.5(3) . . . . ?
C81 N9 C79 N6 -108.1(4) . . . . ?
C81 N9 C83 N11 114.6(3) . . . . ?
C81 N9 C83 C82 3.1(3) . . . . ?
C81 N10 C82 N12 -114.1(3) . . . . ?
C81 N10 C82 C83 -2.7(3) . . . . ?
C81 N10 C86 N13 113.0(4) . . . . ?
C82 N10 C81 O7 -174.9(3) . . . . ?
C82 N10 C81 N9 4.7(4) . . . . ?
C82 N10 C86 N13 -78.6(4) . . . . ?
C82 N12 C84 O8 171.0(3) . . . . ?
C82 N12 C84 N11 -10.4(4) . . . . ?
C82 N12 C85 N16 91.9(4) . . . . ?
C83 N9 C79 N6 78.9(4) . . . . ?
C83 N9 C81 O7 174.7(3) . . . . ?
C83 N9 C81 N10 -4.8(4) . . . . ?
C83 N11 C80 N8 -92.5(4) . . . . ?
C83 N11 C84 O8 -172.1(3) . . . . ?
C83 N11 C84 N12 9.3(4) . . . . ?
C84 N11 C80 N8 111.4(4) . . . . ?
C84 N11 C83 N9 -116.1(3) . . . . ?
C84 N11 C83 C82 -4.5(4) . . . . ?
C84 N12 C82 N10 118.5(3) . . . . ?
C84 N12 C82 C83 7.2(4) . . . . ?
C84 N12 C85 N16 -117.2(4) . . . . ?
C85 N12 C82 N10 -87.8(4) . . . . ?
C85 N12 C82 C83 160.9(3) . . . . ?
C85 N12 C84 O8 17.5(5) . . . . ?
C85 N12 C84 N11 -163.8(3) . . . . ?
C85 N16 C47 N13 71.9(4) . . . . ?
C85 N16 C47 C48 -178.4(3) . . . . ?
C85 N16 C47 C51 -53.3(5) . . . . ?
C85 N16 C52 O6 -2.1(6) . . . . ?
C85 N16 C52 N15 175.1(3) . . . . ?
C86 N10 C81 O7 -5.5(5) . . . . ?
C86 N10 C81 N9 174.1(3) . . . . ?
C86 N10 C82 N12 76.5(4) . . . . ?
C86 N10 C82 C83 -172.1(3) . . . . ?
C86 N13 C47 N16 -82.0(4) . . . . ?
C86 N13 C47 C48 168.8(3) . . . . ?
C86 N13 C47 C51 43.5(5) . . . . ?
C86 N13 C49 O5 6.6(5) . . . . ?
C86 N13 C49 N14 -172.8(3) . . . . ?
C34 N1 C35 C36 178.8(4) . . . . ?
C34 N1 C39 C38 -178.8(5) . . . . ?
C34 C32 C33 C24 -179.7(3) . . . . ?

_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 0.302 0.000 0.000 587.4 192.6 ?
2 -0.159 -0.488 0.500 645.8 227.9 ?
3 0.468 0.551 0.248 32.5 8.3 ?
4 0.532 0.449 0.752 32.5 8.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.122
_oxdiff_exptl_absorpt_empirical_full_min 0.893
