# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_dd20066_0m
_database_code_depnum_ccdc_archive 'CCDC 2060702'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;
_audit_creation_date             2020-06-09
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
; 
 ? 
;
_chemical_formula_moiety         'C31 H28 N4 O2'
_chemical_formula_sum            'C31 H28 N4 O2'
_chemical_formula_weight         488.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.8149(17)
_cell_length_b                   6.8015(5)
_cell_length_c                   38.825(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.107(2)
_cell_angle_gamma                90
_cell_volume                     5441.6(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    273
_cell_measurement_theta_max      52.913
_cell_measurement_theta_min      4.742
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            94000
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.371
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6384
_reflns_number_total             9525
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.682
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.682
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.2763
_refine_special_details          
; 
 ? 
;
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A, 
 H17B), C30(H30A,H30B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), 
 C47(H47A,H47B), C48(H48A,H48B), C61(H61A,H61B) 
2.b Aromatic/amide H refined with riding coordinates: 
 C2(H2), C4(H4), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C33(H33), 
 C35(H35), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57) 
2.c Idealised Me refined as rotating group: 
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C41(H41A,H41B, 
 H41C), C42(H42A,H42B,H42C), C62(H62A,H62B,H62C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.66207(15) 0.7303(4) 0.54793(8) 0.0650(8) Uani 1 1 d . . . . .
O2 O 0.56653(14) 0.8370(4) 0.52055(8) 0.0662(8) Uani 1 1 d . . . . .
N1 N 0.34784(15) -0.6881(4) 0.70244(8) 0.0495(8) Uani 1 1 d . . . . .
N2 N 0.67093(17) -0.5143(6) 0.66086(10) 0.0679(10) Uani 1 1 d . . . . .
N3 N 0.37579(14) -0.4581(4) 0.66271(7) 0.0462(7) Uani 1 1 d . . . . .
N4 N 0.4432(2) 0.5582(6) 0.53488(11) 0.0772(11) Uani 1 1 d . . . . .
C1 C 0.36107(19) -0.8493(6) 0.72317(10) 0.0494(9) Uani 1 1 d . . . . .
C2 C 0.42015(19) -0.9389(5) 0.72706(10) 0.0508(10) Uani 1 1 d . . . . .
H2 H 0.4270 -1.0527 0.7403 0.061 Uiso 1 1 calc R . . . .
C3 C 0.47132(18) -0.8590(5) 0.71093(9) 0.0436(9) Uani 1 1 d . . . . .
C4 C 0.53390(19) -0.9433(5) 0.71604(10) 0.0478(9) Uani 1 1 d . . . . .
H4 H 0.5405 -1.0590 0.7288 0.057 Uiso 1 1 calc R . . . .
C5 C 0.58491(18) -0.8614(5) 0.70295(9) 0.0439(9) Uani 1 1 d . . . . .
C6 C 0.57327(17) -0.6837(5) 0.68362(9) 0.0411(8) Uani 1 1 d . . . . .
C7 C 0.51203(17) -0.5947(5) 0.67716(8) 0.0382(8) Uani 1 1 d . . . . .
C8 C 0.45846(17) -0.6861(5) 0.69033(8) 0.0388(8) Uani 1 1 d . . . . .
C9 C 0.39354(17) -0.6141(5) 0.68596(9) 0.0413(8) Uani 1 1 d . . . . .
C10 C 0.3051(2) -0.9252(7) 0.73964(12) 0.0654(12) Uani 1 1 d . . . . .
H10A H 0.2931 -0.8293 0.7557 0.098 Uiso 1 1 calc GR . . . .
H10B H 0.3175 -1.0451 0.7518 0.098 Uiso 1 1 calc GR . . . .
H10C H 0.2689 -0.9497 0.7219 0.098 Uiso 1 1 calc GR . . . .
C11 C 0.6510(2) -0.9546(6) 0.70851(12) 0.0623(11) Uani 1 1 d . . . . .
H11A H 0.6770 -0.9007 0.6923 0.093 Uiso 1 1 calc GR . . . .
H11B H 0.6468 -1.0940 0.7050 0.093 Uiso 1 1 calc GR . . . .
H11C H 0.6714 -0.9288 0.7318 0.093 Uiso 1 1 calc GR . . . .
C12 C 0.62774(19) -0.5892(6) 0.67065(10) 0.0501(9) Uani 1 1 d . . . . .
C13 C 0.3627(2) -0.5260(6) 0.62631(10) 0.0639(11) Uani 1 1 d . . . . .
H13A H 0.3247 -0.6102 0.6235 0.077 Uiso 1 1 calc R . . . .
H13B H 0.3992 -0.6033 0.6210 0.077 Uiso 1 1 calc R . . . .
C14 C 0.3516(2) -0.3586(8) 0.60138(12) 0.0784(14) Uani 1 1 d . . . . .
H14A H 0.3385 -0.4098 0.5781 0.094 Uiso 1 1 calc R . . . .
H14B H 0.3920 -0.2876 0.6013 0.094 Uiso 1 1 calc R . . . .
C15 C 0.2995(3) -0.2157(8) 0.61040(14) 0.0953(17) Uani 1 1 d . . . . .
H15A H 0.2985 -0.1000 0.5957 0.114 Uiso 1 1 calc R . . . .
H15B H 0.2572 -0.2781 0.6062 0.114 Uiso 1 1 calc R . . . .
C16 C 0.3146(3) -0.1558(8) 0.64854(14) 0.0914(17) Uani 1 1 d . . . . .
H16A H 0.3543 -0.0793 0.6520 0.110 Uiso 1 1 calc R . . . .
H16B H 0.2797 -0.0740 0.6547 0.110 Uiso 1 1 calc R . . . .
C17 C 0.3221(2) -0.3342(6) 0.67178(12) 0.0656(12) Uani 1 1 d . . . . .
H17A H 0.3314 -0.2935 0.6959 0.079 Uiso 1 1 calc R . . . .
H17B H 0.2821 -0.4091 0.6689 0.079 Uiso 1 1 calc R . . . .
C18 C 0.50934(17) -0.4147(5) 0.65773(9) 0.0430(8) Uani 1 1 d . . . . .
C19 C 0.52123(18) -0.2723(5) 0.64209(10) 0.0465(9) Uani 1 1 d . . . . .
C20 C 0.53861(18) -0.1015(5) 0.62377(9) 0.0448(9) Uani 1 1 d . . . . .
C21 C 0.60334(19) -0.0687(5) 0.62000(10) 0.0504(9) Uani 1 1 d . . . . .
H21 H 0.6347 -0.1595 0.6289 0.060 Uiso 1 1 calc R . . . .
C22 C 0.62139(19) 0.0964(5) 0.60320(10) 0.0503(9) Uani 1 1 d . . . . .
H22 H 0.6648 0.1161 0.6010 0.060 Uiso 1 1 calc R . . . .
C23 C 0.57531(18) 0.2342(5) 0.58950(9) 0.0443(9) Uani 1 1 d . . . . .
C24 C 0.51036(19) 0.2017(5) 0.59347(10) 0.0524(10) Uani 1 1 d . . . . .
H24 H 0.4790 0.2925 0.5845 0.063 Uiso 1 1 calc R . . . .
C25 C 0.4923(2) 0.0381(5) 0.61033(10) 0.0546(10) Uani 1 1 d . . . . .
H25 H 0.4490 0.0196 0.6129 0.065 Uiso 1 1 calc R . . . .
C26 C 0.59865(19) 0.4085(5) 0.57281(9) 0.0476(9) Uani 1 1 d . . . . .
H26 H 0.6435 0.4236 0.5762 0.057 Uiso 1 1 calc R . . . .
C27 C 0.56629(19) 0.5499(5) 0.55343(9) 0.0477(9) Uani 1 1 d . . . . .
C28 C 0.4979(2) 0.5544(5) 0.54332(10) 0.0532(10) Uani 1 1 d . . . . .
C29 C 0.6043(2) 0.7135(5) 0.54047(10) 0.0509(10) Uani 1 1 d . . . . .
C30 C 0.5983(2) 1.0054(6) 0.50655(13) 0.0745(14) Uani 1 1 d . . . . .
H30A H 0.6302 1.0600 0.5247 0.089 Uiso 1 1 calc R . . . .
H30B H 0.5662 1.1063 0.4995 0.089 Uiso 1 1 calc R . . . .
C31 C 0.6309(3) 0.9496(9) 0.47623(14) 0.104(2) Uani 1 1 d . . . . .
H31A H 0.5995 0.8946 0.4583 0.157 Uiso 1 1 calc GR . . . .
H31B H 0.6640 0.8540 0.4834 0.157 Uiso 1 1 calc GR . . . .
H31C H 0.6501 1.0641 0.4675 0.157 Uiso 1 1 calc GR . . . .
O3 O 0.73061(17) 1.2332(5) 0.54728(9) 0.0833(10) Uani 1 1 d . . . . .
O4 O 0.80686(18) 1.3263(5) 0.51562(9) 0.0922(11) Uani 1 1 d . . . . .
N5 N 1.12724(15) -0.1858(5) 0.70137(9) 0.0598(9) Uani 1 1 d . . . . .
N6 N 0.78253(19) -0.0125(6) 0.65909(11) 0.0794(12) Uani 1 1 d . . . . .
N7 N 1.07915(15) 0.0415(5) 0.66141(9) 0.0560(9) Uani 1 1 d . . . . .
N8 N 0.9399(4) 1.0618(14) 0.5330(3) 0.238(5) Uani 1 1 d . . . . .
C32 C 1.1244(2) -0.3454(6) 0.72268(11) 0.0585(11) Uani 1 1 d . . . . .
C33 C 1.0670(2) -0.4348(6) 0.72647(11) 0.0604(11) Uani 1 1 d . . . . .
H33 H 1.0669 -0.5484 0.7398 0.072 Uiso 1 1 calc R . . . .
C34 C 1.00803(19) -0.3545(6) 0.71015(10) 0.0516(10) Uani 1 1 d . . . . .
C35 C 0.9482(2) -0.4364(6) 0.71545(10) 0.0554(10) Uani 1 1 d . . . . .
H35 H 0.9480 -0.5494 0.7289 0.067 Uiso 1 1 calc R . . . .
C36 C 0.89003(19) -0.3547(6) 0.70136(10) 0.0520(10) Uani 1 1 d . . . . .
C37 C 0.89183(18) -0.1815(6) 0.68212(10) 0.0489(9) Uani 1 1 d . . . . .
C38 C 0.94982(18) -0.0927(5) 0.67545(9) 0.0453(9) Uani 1 1 d . . . . .
C39 C 1.00983(17) -0.1838(5) 0.68874(9) 0.0463(9) Uani 1 1 d . . . . .
C40 C 1.07306(19) -0.1119(6) 0.68451(10) 0.0507(9) Uani 1 1 d . . . . .
C41 C 1.1885(2) -0.4210(7) 0.74007(13) 0.0775(14) Uani 1 1 d . . . . .
H41A H 1.2134 -0.4683 0.7228 0.116 Uiso 1 1 calc GR . . . .
H41B H 1.1815 -0.5263 0.7556 0.116 Uiso 1 1 calc GR . . . .
H41C H 1.2118 -0.3166 0.7530 0.116 Uiso 1 1 calc GR . . . .
C42 C 0.8267(2) -0.4485(7) 0.70768(12) 0.0715(13) Uani 1 1 d . . . . .
H42A H 0.8174 -0.4123 0.7304 0.107 Uiso 1 1 calc GR . . . .
H42B H 0.8303 -0.5889 0.7063 0.107 Uiso 1 1 calc GR . . . .
H42C H 0.7923 -0.4038 0.6904 0.107 Uiso 1 1 calc GR . . . .
C43 C 0.8312(2) -0.0859(6) 0.66898(11) 0.0601(11) Uani 1 1 d . . . . .
C44 C 1.0741(3) -0.0271(8) 0.62578(13) 0.0931(16) Uani 1 1 d . . . . .
H44A H 1.0342 -0.1017 0.6202 0.112 Uiso 1 1 calc R . . . .
H44B H 1.1100 -0.1148 0.6237 0.112 Uiso 1 1 calc R . . . .
C45 C 1.0743(4) 0.1388(10) 0.59970(15) 0.119(2) Uani 1 1 d . . . . .
H45A H 1.0342 0.2126 0.5986 0.143 Uiso 1 1 calc R . . . .
H45B H 1.0765 0.0840 0.5768 0.143 Uiso 1 1 calc R . . . .
C46 C 1.1318(4) 0.2770(12) 0.6096(2) 0.130(3) Uani 1 1 d . . . . .
H46A H 1.1719 0.2103 0.6068 0.156 Uiso 1 1 calc R . . . .
H46B H 1.1276 0.3913 0.5945 0.156 Uiso 1 1 calc R . . . .
C47 C 1.1332(4) 0.3396(10) 0.6465(2) 0.124(2) Uani 1 1 d . . . . .
H47A H 1.0946 0.4157 0.6487 0.149 Uiso 1 1 calc R . . . .
H47B H 1.1707 0.4232 0.6532 0.149 Uiso 1 1 calc R . . . .
C48 C 1.1364(2) 0.1659(7) 0.67046(15) 0.0859(15) Uani 1 1 d . . . . .
H48A H 1.1753 0.0904 0.6686 0.103 Uiso 1 1 calc R . . . .
H48B H 1.1385 0.2108 0.6943 0.103 Uiso 1 1 calc R . . . .
C49 C 0.94288(18) 0.0858(6) 0.65583(10) 0.0524(10) Uani 1 1 d . . . . .
C50 C 0.92380(19) 0.2280(6) 0.63962(11) 0.0553(10) Uani 1 1 d . . . . .
C51 C 0.8966(2) 0.4000(6) 0.62119(11) 0.0560(10) Uani 1 1 d . . . . .
C52 C 0.8302(2) 0.4352(6) 0.61858(11) 0.0606(11) Uani 1 1 d . . . . .
H52 H 0.8039 0.3456 0.6281 0.073 Uiso 1 1 calc R . . . .
C53 C 0.8030(2) 0.5996(6) 0.60217(11) 0.0592(11) Uani 1 1 d . . . . .
H53 H 0.7587 0.6218 0.6012 0.071 Uiso 1 1 calc R . . . .
C54 C 0.84087(19) 0.7346(5) 0.58677(10) 0.0533(10) Uani 1 1 d . . . . .
C55 C 0.9074(2) 0.6977(6) 0.58939(12) 0.0660(12) Uani 1 1 d . . . . .
H55 H 0.9337 0.7860 0.5796 0.079 Uiso 1 1 calc R . . . .
C56 C 0.9348(2) 0.5324(6) 0.60632(13) 0.0698(12) Uani 1 1 d . . . . .
H56 H 0.9792 0.5105 0.6077 0.084 Uiso 1 1 calc R . . . .
C57 C 0.8085(2) 0.9070(5) 0.57061(11) 0.0573(10) Uani 1 1 d . . . . .
H57 H 0.7659 0.9221 0.5749 0.069 Uiso 1 1 calc R . . . .
C58 C 0.8286(2) 1.0484(6) 0.55063(12) 0.0640(11) Uani 1 1 d . . . . .
C59 C 0.8897(3) 1.0579(10) 0.54091(19) 0.119(2) Uani 1 1 d . . . . .
C60 C 0.7825(2) 1.2099(6) 0.53792(12) 0.0633(11) Uani 1 1 d . . . . .
C61 C 0.7647(3) 1.4890(8) 0.50056(16) 0.105(2) Uani 1 1 d . . . . .
H61A H 0.7242 1.4371 0.4885 0.126 Uiso 1 1 calc R . . . .
H61B H 0.7548 1.5766 0.5188 0.126 Uiso 1 1 calc R . . . .
C62 C 0.7987(5) 1.5926(12) 0.4768(2) 0.176(4) Uani 1 1 d . . . . .
H62A H 0.8118 1.5021 0.4601 0.264 Uiso 1 1 calc GR . . . .
H62B H 0.8364 1.6546 0.4893 0.264 Uiso 1 1 calc GR . . . .
H62C H 0.7708 1.6909 0.4649 0.264 Uiso 1 1 calc GR . . . .


_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 C29 1.202(5) . ?
O2 C29 1.323(4) . ?
O2 C30 1.465(5) . ?
N1 C1 1.365(5) . ?
N1 C9 1.319(4) . ?
N2 C12 1.144(5) . ?
N3 C9 1.408(4) . ?
N3 C13 1.475(5) . ?
N3 C17 1.481(5) . ?
N4 C28 1.139(5) . ?
C1 C2 1.362(5) . ?
C1 C10 1.497(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.418(5) . ?
C3 C4 1.411(5) . ?
C3 C8 1.426(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.359(5) . ?
C5 C6 1.426(5) . ?
C5 C11 1.502(5) . ?
C6 C7 1.401(5) . ?
C6 C12 1.453(5) . ?
C7 C8 1.432(5) . ?
C7 C18 1.435(5) . ?
C8 C9 1.425(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.491(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.532(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.525(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.507(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.188(5) . ?
C19 C20 1.435(5) . ?
C20 C21 1.393(5) . ?
C20 C25 1.400(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(5) . ?
C23 C24 1.400(5) . ?
C23 C26 1.466(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.343(5) . ?
C27 C28 1.424(6) . ?
C27 C29 1.493(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.489(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O3 C60 1.197(5) . ?
O4 C60 1.326(5) . ?
O4 C61 1.481(6) . ?
N5 C32 1.371(5) . ?
N5 C40 1.321(5) . ?
N6 C43 1.146(5) . ?
N7 C40 1.394(5) . ?
N7 C44 1.449(6) . ?
N7 C48 1.464(5) . ?
N8 C59 1.132(8) . ?
C32 C33 1.366(6) . ?
C32 C41 1.500(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.410(5) . ?
C34 C35 1.406(5) . ?
C34 C39 1.431(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(5) . ?
C36 C37 1.398(5) . ?
C36 C42 1.516(6) . ?
C37 C38 1.406(5) . ?
C37 C43 1.447(6) . ?
C38 C39 1.424(5) . ?
C38 C49 1.430(5) . ?
C39 C40 1.435(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.517(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.528(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.491(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.499(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.191(5) . ?
C50 C51 1.445(5) . ?
C51 C52 1.393(6) . ?
C51 C56 1.381(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.369(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.399(6) . ?
C54 C55 1.396(6) . ?
C54 C57 1.450(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(6) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.339(6) . ?
C58 C59 1.379(8) . ?
C58 C60 1.496(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.427(9) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

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
C29 O2 C30 116.8(3) . . ?
C9 N1 C1 119.6(3) . . ?
C9 N3 C13 112.0(3) . . ?
C9 N3 C17 114.5(3) . . ?
C13 N3 C17 111.2(3) . . ?
N1 C1 C10 115.1(3) . . ?
C2 C1 N1 121.9(3) . . ?
C2 C1 C10 122.9(4) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C8 118.1(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 C8 120.7(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 117.4(3) . . ?
C4 C5 C11 121.4(3) . . ?
C6 C5 C11 121.2(3) . . ?
C5 C6 C12 118.3(3) . . ?
C7 C6 C5 122.9(3) . . ?
C7 C6 C12 118.8(3) . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 C18 115.4(3) . . ?
C8 C7 C18 125.7(3) . . ?
C3 C8 C7 117.6(3) . . ?
C9 C8 C3 116.8(3) . . ?
C9 C8 C7 125.5(3) . . ?
N1 C9 N3 117.2(3) . . ?
N1 C9 C8 123.2(3) . . ?
N3 C9 C8 119.6(3) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 179.1(4) . . ?
N3 C13 H13A 109.2 . . ?
N3 C13 H13B 109.2 . . ?
N3 C13 C14 111.9(4) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.7(4) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.6(4) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.9(4) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N3 C17 C16 109.5(4) . . ?
N3 C17 H17A 109.8 . . ?
N3 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C7 165.7(4) . . ?
C18 C19 C20 177.4(4) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 C25 118.5(3) . . ?
C25 C20 C19 121.7(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 C26 117.4(3) . . ?
C24 C23 C26 124.2(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C23 C26 H26 114.5 . . ?
C27 C26 C23 131.0(4) . . ?
C27 C26 H26 114.5 . . ?
C26 C27 C28 125.0(3) . . ?
C26 C27 C29 118.4(3) . . ?
C28 C27 C29 116.6(3) . . ?
N4 C28 C27 179.3(4) . . ?
O1 C29 O2 124.9(4) . . ?
O1 C29 C27 123.3(3) . . ?
O2 C29 C27 111.7(3) . . ?
O2 C30 H30A 109.2 . . ?
O2 C30 H30B 109.2 . . ?
O2 C30 C31 112.0(4) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C60 O4 C61 116.3(4) . . ?
C40 N5 C32 119.6(3) . . ?
C40 N7 C44 111.8(3) . . ?
C40 N7 C48 115.0(3) . . ?
C44 N7 C48 111.3(4) . . ?
N5 C32 C41 115.5(4) . . ?
C33 C32 N5 122.0(4) . . ?
C33 C32 C41 122.4(4) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C39 118.9(4) . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 C39 120.2(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.0(4) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C37 117.7(4) . . ?
C35 C36 C42 120.2(4) . . ?
C37 C36 C42 122.1(4) . . ?
C36 C37 C38 123.3(3) . . ?
C36 C37 C43 118.6(4) . . ?
C38 C37 C43 118.1(4) . . ?
C37 C38 C39 118.6(3) . . ?
C37 C38 C49 116.0(3) . . ?
C39 C38 C49 125.5(3) . . ?
C34 C39 C40 116.3(3) . . ?
C38 C39 C34 118.0(3) . . ?
C38 C39 C40 125.6(3) . . ?
N5 C40 N7 117.1(3) . . ?
N5 C40 C39 123.1(4) . . ?
N7 C40 C39 119.8(3) . . ?
C32 C41 H41A 109.5 . . ?
C32 C41 H41B 109.5 . . ?
C32 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 C37 178.5(5) . . ?
N7 C44 H44A 109.0 . . ?
N7 C44 H44B 109.0 . . ?
N7 C44 C45 113.0(5) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C44 C45 C46 111.5(6) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 C45 109.1(5) . . ?
C47 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C46 C47 C48 111.3(6) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
N7 C48 C47 110.1(4) . . ?
N7 C48 H48A 109.6 . . ?
N7 C48 H48B 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.2 . . ?
C50 C49 C38 166.4(4) . . ?
C49 C50 C51 175.9(5) . . ?
C52 C51 C50 119.4(4) . . ?
C56 C51 C50 121.8(4) . . ?
C56 C51 C52 118.8(4) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.0(4) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 120.9(4) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C57 117.4(4) . . ?
C55 C54 C53 117.7(4) . . ?
C55 C54 C57 124.9(4) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.3(4) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C55 120.3(4) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C54 C57 H57 114.1 . . ?
C58 C57 C54 131.9(4) . . ?
C58 C57 H57 114.1 . . ?
C57 C58 C59 124.6(4) . . ?
C57 C58 C60 118.7(4) . . ?
C59 C58 C60 116.7(4) . . ?
N8 C59 C58 178.7(8) . . ?
O3 C60 O4 124.3(4) . . ?
O3 C60 C58 124.1(4) . . ?
O4 C60 C58 111.5(4) . . ?
O4 C61 H61A 110.2 . . ?
O4 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
C62 C61 O4 107.7(5) . . ?
C62 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_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 0.000 -0.477 0.000 197.6 20.5 ?
2 0.000 0.631 0.500 197.6 20.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dd19357_0m
_database_code_depnum_ccdc_archive 'CCDC 2060705'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H28 N4 O2'
_chemical_formula_weight         488.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.3103(4)
_cell_length_b                   25.0008(17)
_cell_length_c                   16.5723(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.440(2)
_cell_angle_gamma                90
_cell_volume                     2598.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6418
_cell_measurement_theta_min      4.947
_cell_measurement_theta_max      54.685

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37128
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.474
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4837
_reflns_number_gt                2831
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+0.8204P] 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     SHELXL
_refine_ls_extinction_coef       0.0130(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4837
_refine_ls_number_parameters     384
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1715(3) 0.55552(8) 0.62264(12) 0.0562(6) Uani 1 1 d . . . . .
N2 N 0.2174(4) 0.83888(10) 0.70922(15) 0.0813(8) Uani 1 1 d . . . . .
N3 N 0.3630(3) 0.61756(7) 0.55612(11) 0.0472(5) Uani 1 1 d . . . . .
N4 N 1.3929(4) 0.81736(10) 0.36791(15) 0.0736(7) Uani 1 1 d . . . . .
C1 C 0.0204(4) 0.54214(10) 0.67240(16) 0.0615(7) Uani 1 1 d . . . . .
C2 C -0.0839(4) 0.57994(10) 0.71152(16) 0.0620(7) Uani 1 1 d . . . . .
H2 H -0.1920 0.5698 0.7422 0.074 Uiso 1 1 calc R U . . .
C3 C -0.0296(4) 0.63444(10) 0.70607(14) 0.0508(6) Uani 1 1 d . . . . .
C4 C -0.1315(4) 0.67416(10) 0.74868(14) 0.0557(7) Uani 1 1 d . . . . .
H4 H -0.2424 0.6641 0.7780 0.067 Uiso 1 1 calc R U . . .
C5 C -0.0733(4) 0.72640(10) 0.74834(14) 0.0514(6) Uani 1 1 d . . . . .
C6 C 0.0991(4) 0.74034(9) 0.70489(13) 0.0485(6) Uani 1 1 d . . . . .
C7 C 0.2043(4) 0.70290(9) 0.66072(13) 0.0435(6) Uani 1 1 d . . . . .
C8 C 0.1347(4) 0.64881(9) 0.65804(13) 0.0446(6) Uani 1 1 d . . . . .
C9 C 0.2198(4) 0.60607(9) 0.61317(14) 0.0456(6) Uani 1 1 d . . . . .
C10 C -0.0274(5) 0.48341(11) 0.6760(2) 0.0879(11) Uani 1 1 d . . . . .
H10A H -0.1283 0.4738 0.6306 0.132 Uiso 1 1 calc R U . . .
H10B H -0.0861 0.4755 0.7256 0.132 Uiso 1 1 calc R U . . .
H10C H 0.1018 0.4634 0.6740 0.132 Uiso 1 1 calc R U . . .
C11 C -0.1851(5) 0.76834(11) 0.79283(16) 0.0684(8) Uani 1 1 d . . . . .
H11A H -0.0848 0.7850 0.8330 0.103 Uiso 1 1 calc R U . . .
H11B H -0.2970 0.7520 0.8189 0.103 Uiso 1 1 calc R U . . .
H11C H -0.2449 0.7949 0.7550 0.103 Uiso 1 1 calc R U . . .
C12 C 0.1684(4) 0.79495(11) 0.70668(14) 0.0568(7) Uani 1 1 d . . . . .
C13 C 0.2608(4) 0.64418(10) 0.48237(14) 0.0551(7) Uani 1 1 d . . . . .
H13A H 0.1791 0.6746 0.4978 0.066 Uiso 1 1 calc R U . . .
H13B H 0.1631 0.6195 0.4523 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4247(5) 0.66285(11) 0.42858(16) 0.0648(8) Uani 1 1 d . . . . .
H14A H 0.5107 0.6910 0.4560 0.078 Uiso 1 1 calc R U . . .
H14B H 0.3523 0.6776 0.3788 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5683(5) 0.61739(12) 0.40807(18) 0.0774(9) Uani 1 1 d . . . . .
H15A H 0.4869 0.5919 0.3730 0.093 Uiso 1 1 calc R U . . .
H15B H 0.6822 0.6313 0.3793 0.093 Uiso 1 1 calc R U . . .
C16 C 0.6620(5) 0.58985(12) 0.48503(19) 0.0761(9) Uani 1 1 d . . . . .
H16A H 0.7566 0.6143 0.5171 0.091 Uiso 1 1 calc R U . . .
H16B H 0.7454 0.5592 0.4713 0.091 Uiso 1 1 calc R U . . .
C17 C 0.4881(4) 0.57147(10) 0.53464(17) 0.0625(7) Uani 1 1 d . . . . .
H17A H 0.3959 0.5461 0.5035 0.075 Uiso 1 1 calc R U . . .
H17B H 0.5513 0.5538 0.5836 0.075 Uiso 1 1 calc R U . . .
C18 C 0.3797(4) 0.72338(9) 0.62205(14) 0.0471(6) Uani 1 1 d . . . . .
C19 C 0.5140(4) 0.74920(9) 0.59513(14) 0.0489(6) Uani 1 1 d . . . . .
C20 C 0.6620(4) 0.78507(9) 0.56372(14) 0.0479(6) Uani 1 1 d . . . . .
C21 C 0.6386(4) 0.83940(10) 0.57663(16) 0.0603(7) Uani 1 1 d . . . . .
H21 H 0.5324 0.8515 0.6067 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7714(4) 0.87530(10) 0.54509(16) 0.0621(7) Uani 1 1 d . . . . .
H22 H 0.7533 0.9117 0.5539 0.075 Uiso 1 1 calc R U . . .
C23 C 0.9328(4) 0.85849(9) 0.50026(14) 0.0503(6) Uani 1 1 d . . . . .
C24 C 0.9589(4) 0.80410(9) 0.48888(15) 0.0527(6) Uani 1 1 d . . . . .
H24 H 1.0670 0.7919 0.4597 0.063 Uiso 1 1 calc R U . . .
C25 C 0.8256(4) 0.76794(9) 0.52053(14) 0.0508(6) Uani 1 1 d . . . . .
H25 H 0.8455 0.7315 0.5128 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0558(4) 0.90078(10) 0.46766(16) 0.0602(7) Uani 1 1 d . . . . .
H26 H 1.0148 0.9349 0.4822 0.072 Uiso 1 1 calc R U . . .
C27 C 1.2159(4) 0.90101(9) 0.42100(16) 0.0594(7) Uani 1 1 d . . . . .
C28 C 1.3132(4) 0.85470(11) 0.39152(16) 0.0566(7) Uani 1 1 d . . . . .
O1 O 1.1913(15) 0.9958(5) 0.4060(5) 0.076(2) Uani 0.5 1 d . U P A 1
O2 O 1.4170(10) 0.9512(3) 0.3359(3) 0.0652(13) Uani 0.5 1 d D U P A 1
C29 C 1.278(2) 0.9546(8) 0.3904(8) 0.066(2) Uani 0.5 1 d . U P A 1
C30 C 1.4920(11) 1.0026(2) 0.3075(4) 0.0766(14) Uani 0.6 1 d D U P A 1
H30A H 1.3761 1.0282 0.3039 0.092 Uiso 0.6 1 calc R U P A 1
H30B H 1.5360 0.9982 0.2537 0.092 Uiso 0.6 1 calc R U P A 1
C31 C 1.6715(11) 1.0231(3) 0.3626(4) 0.097(2) Uani 0.6 1 d D U P A 1
H31A H 1.6254 1.0299 0.4149 0.145 Uiso 0.6 1 calc R U P A 1
H31B H 1.7223 1.0557 0.3411 0.145 Uiso 0.6 1 calc R U P A 1
H31C H 1.7843 0.9971 0.3679 0.145 Uiso 0.6 1 calc R U P A 1
O1' O 1.2627(15) 0.9951(5) 0.4363(5) 0.078(2) Uani 0.5 1 d . U P A 2
O2' O 1.4925(11) 0.9500(3) 0.3718(4) 0.0785(16) Uani 0.5 1 d D U P A 2
C29' C 1.319(3) 0.9539(8) 0.4082(9) 0.077(2) Uani 0.5 1 d . U P A 2
C30' C 1.6082(18) 0.9994(3) 0.3619(7) 0.080(2) Uani 0.4 1 d D U P A 2
H30C H 1.7534 0.9911 0.3523 0.096 Uiso 0.4 1 calc R U P A 2
H30D H 1.6138 1.0203 0.4114 0.096 Uiso 0.4 1 calc R U P A 2
C31' C 1.5041(17) 1.0318(4) 0.2924(6) 0.092(3) Uani 0.4 1 d D U P A 2
H31D H 1.4983 1.0112 0.2433 0.138 Uiso 0.4 1 calc R U P A 2
H31E H 1.5852 1.0638 0.2867 0.138 Uiso 0.4 1 calc R U P A 2
H31F H 1.3620 1.0412 0.3026 0.138 Uiso 0.4 1 calc R U P A 2


_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
N1 C9 1.313(3) . ?
N1 C1 1.371(3) . ?
N2 C12 1.140(3) . ?
N3 C9 1.409(3) . ?
N3 C17 1.463(3) . ?
N3 C13 1.475(3) . ?
N4 C28 1.150(3) . ?
C1 C2 1.357(3) . ?
C1 C10 1.501(3) . ?
C2 C3 1.410(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.414(3) . ?
C3 C8 1.422(3) . ?
C4 C5 1.357(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(3) . ?
C5 C11 1.502(3) . ?
C6 C7 1.401(3) . ?
C6 C12 1.433(4) . ?
C7 C8 1.421(3) . ?
C7 C18 1.435(3) . ?
C8 C9 1.439(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.513(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.516(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.510(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.515(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.191(3) . ?
C19 C20 1.434(3) . ?
C20 C21 1.386(3) . ?
C20 C25 1.388(3) . ?
C21 C22 1.371(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(3) . ?
C23 C26 1.451(3) . ?
C24 C25 1.378(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.339(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.422(4) . ?
C27 C29 1.499(19) . ?
C27 C29' 1.50(2) . ?
O1 C29 1.206(18) . ?
O2 C29 1.333(15) . ?
O2 C30 1.465(8) . ?
C30 C31 1.465(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O1' C29' 1.202(19) . ?
O2' C29' 1.310(16) . ?
O2' C30' 1.454(9) . ?
C30' C31' 1.498(13) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?

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
C9 N1 C1 119.5(2) . . ?
C9 N3 C17 114.01(18) . . ?
C9 N3 C13 113.23(19) . . ?
C17 N3 C13 110.57(19) . . ?
C2 C1 N1 121.7(2) . . ?
C2 C1 C10 123.5(2) . . ?
N1 C1 C10 114.8(2) . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 C8 118.5(2) . . ?
C4 C3 C8 120.2(2) . . ?
C5 C4 C3 122.4(2) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 C11 121.9(2) . . ?
C6 C5 C11 120.5(2) . . ?
C7 C6 C5 122.6(2) . . ?
C7 C6 C12 119.1(2) . . ?
C5 C6 C12 118.4(2) . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 C18 115.5(2) . . ?
C8 C7 C18 125.2(2) . . ?
C7 C8 C3 117.7(2) . . ?
C7 C8 C9 126.2(2) . . ?
C3 C8 C9 116.0(2) . . ?
N1 C9 N3 116.8(2) . . ?
N1 C9 C8 123.2(2) . . ?
N3 C9 C8 119.97(19) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 177.6(3) . . ?
N3 C13 C14 111.3(2) . . ?
N3 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.5(2) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 109.9(2) . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 C17 111.0(3) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N3 C17 C16 109.7(2) . . ?
N3 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N3 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C7 167.9(2) . . ?
C18 C19 C20 174.0(3) . . ?
C21 C20 C25 118.7(2) . . ?
C21 C20 C19 118.1(2) . . ?
C25 C20 C19 123.1(2) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 118.3(2) . . ?
C24 C23 C26 126.0(2) . . ?
C22 C23 C26 115.6(2) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C20 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C27 C26 C23 133.4(2) . . ?
C27 C26 H26 113.3 . . ?
C23 C26 H26 113.3 . . ?
C26 C27 C28 125.3(2) . . ?
C26 C27 C29 116.1(7) . . ?
C28 C27 C29 118.2(7) . . ?
C26 C27 C29' 117.0(8) . . ?
C28 C27 C29' 117.2(8) . . ?
N4 C28 C27 179.6(3) . . ?
C29 O2 C30 115.0(8) . . ?
O1 C29 O2 123.2(13) . . ?
O1 C29 C27 123.4(12) . . ?
O2 C29 C27 112.8(12) . . ?
O2 C30 C31 111.2(7) . . ?
O2 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
O2 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29' O2' C30' 116.4(9) . . ?
O1' C29' O2' 122.7(14) . . ?
O1' C29' C27 123.3(13) . . ?
O2' C29' C27 113.5(13) . . ?
O2' C30' C31' 111.3(10) . . ?
O2' C30' H30C 109.4 . . ?
C31' C30' H30C 109.4 . . ?
O2' C30' H30D 109.4 . . ?
C31' C30' H30D 109.4 . . ?
H30C C30' H30D 108.0 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?

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
C9 N1 C1 C2 1.0(4) . . . . ?
C9 N1 C1 C10 177.8(3) . . . . ?
N1 C1 C2 C3 -4.0(4) . . . . ?
C10 C1 C2 C3 179.5(3) . . . . ?
C1 C2 C3 C4 -177.8(3) . . . . ?
C1 C2 C3 C8 0.7(4) . . . . ?
C2 C3 C4 C5 175.9(3) . . . . ?
C8 C3 C4 C5 -2.5(4) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C3 C4 C5 C11 179.1(2) . . . . ?
C4 C5 C6 C7 2.3(4) . . . . ?
C11 C5 C6 C7 -178.2(2) . . . . ?
C4 C5 C6 C12 -177.4(2) . . . . ?
C11 C5 C6 C12 2.0(4) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C12 C6 C7 C8 -179.3(2) . . . . ?
C5 C6 C7 C18 -178.3(2) . . . . ?
C12 C6 C7 C18 1.5(3) . . . . ?
C6 C7 C8 C3 -4.8(3) . . . . ?
C18 C7 C8 C3 174.3(2) . . . . ?
C6 C7 C8 C9 177.5(2) . . . . ?
C18 C7 C8 C9 -3.4(4) . . . . ?
C2 C3 C8 C7 -172.9(2) . . . . ?
C4 C3 C8 C7 5.6(3) . . . . ?
C2 C3 C8 C9 5.1(3) . . . . ?
C4 C3 C8 C9 -176.4(2) . . . . ?
C1 N1 C9 N3 -174.8(2) . . . . ?
C1 N1 C9 C8 5.5(4) . . . . ?
C17 N3 C9 N1 -18.4(3) . . . . ?
C13 N3 C9 N1 109.2(2) . . . . ?
C17 N3 C9 C8 161.3(2) . . . . ?
C13 N3 C9 C8 -71.1(3) . . . . ?
C7 C8 C9 N1 169.3(2) . . . . ?
C3 C8 C9 N1 -8.4(4) . . . . ?
C7 C8 C9 N3 -10.3(4) . . . . ?
C3 C8 C9 N3 171.9(2) . . . . ?
C9 N3 C13 C14 171.8(2) . . . . ?
C17 N3 C13 C14 -58.9(3) . . . . ?
N3 C13 C14 C15 54.6(3) . . . . ?
C13 C14 C15 C16 -52.4(3) . . . . ?
C14 C15 C16 C17 55.0(3) . . . . ?
C9 N3 C17 C16 -170.2(2) . . . . ?
C13 N3 C17 C16 60.9(3) . . . . ?
C15 C16 C17 N3 -59.6(3) . . . . ?
C6 C7 C18 C19 -4.6(13) . . . . ?
C8 C7 C18 C19 176.2(11) . . . . ?
C25 C20 C21 C22 1.8(4) . . . . ?
C19 C20 C21 C22 -177.6(2) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C21 C22 C23 C26 177.5(3) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C26 C23 C24 C25 -177.4(2) . . . . ?
C23 C24 C25 C20 0.5(4) . . . . ?
C21 C20 C25 C24 -1.9(4) . . . . ?
C19 C20 C25 C24 177.5(2) . . . . ?
C24 C23 C26 C27 0.3(5) . . . . ?
C22 C23 C26 C27 -178.0(3) . . . . ?
C23 C26 C27 C28 -1.5(5) . . . . ?
C23 C26 C27 C29 171.2(6) . . . . ?
C23 C26 C27 C29' -172.9(6) . . . . ?
C30 O2 C29 O1 11.7(13) . . . . ?
C30 O2 C29 C27 -176.7(7) . . . . ?
C26 C27 C29 O1 0.1(12) . . . . ?
C28 C27 C29 O1 173.3(8) . . . . ?
C29' C27 C29 O1 -97(6) . . . . ?
C26 C27 C29 O2 -171.5(6) . . . . ?
C28 C27 C29 O2 1.7(10) . . . . ?
C29' C27 C29 O2 91(6) . . . . ?
C29 O2 C30 C31 84.9(8) . . . . ?
C30' O2' C29' O1' -3.9(15) . . . . ?
C30' O2' C29' C27 -176.3(8) . . . . ?
C26 C27 C29' O1' -1.4(14) . . . . ?
C28 C27 C29' O1' -173.5(9) . . . . ?
C29 C27 C29' O1' 89(6) . . . . ?
C26 C27 C29' O2' 171.0(6) . . . . ?
C28 C27 C29' O2' -1.1(11) . . . . ?
C29 C27 C29' O2' -99(6) . . . . ?
C29' O2' C30' C31' -78.7(11) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.036

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_dd20025_0m
_database_code_depnum_ccdc_archive 'CCDC 2060704'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H58 Cl2 N8 O4'
_chemical_formula_weight         1062.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2380(3)
_cell_length_b                   13.7013(4)
_cell_length_c                   20.3358(5)
_cell_angle_alpha                81.7010(10)
_cell_angle_beta                 75.4480(10)
_cell_angle_gamma                67.0470(10)
_cell_volume                     2787.02(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      4.910
_cell_measurement_theta_max      48.956

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53688
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.067
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10358
_reflns_number_gt                6838
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+2.1127P] 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     SHELXL
_refine_ls_extinction_coef       0.0118(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10358
_refine_ls_number_parameters     701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_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
Cl1 Cl 0.58902(11) 0.25798(11) 0.73199(6) 0.1100(4) Uani 1 1 d . . . . .
Cl2 Cl 0.51326(18) 0.07749(14) 0.78079(10) 0.1618(7) Uani 1 1 d . . . . .
C63 C 0.5677(5) 0.1703(4) 0.8002(2) 0.1091(15) Uani 1 1 d . . . . .
H63A H 0.5039 0.2100 0.8380 0.131 Uiso 1 1 calc R U . . .
H63B H 0.6510 0.1335 0.8144 0.131 Uiso 1 1 calc R U . . .
O1 O 0.0452(3) 0.3261(2) 0.52260(11) 0.0816(7) Uani 1 1 d . . . . .
O2 O 0.2466(2) 0.2030(2) 0.49471(11) 0.0843(8) Uani 1 1 d . . . . .
N1 N 0.0814(2) 0.03186(18) 1.18189(11) 0.0483(6) Uani 1 1 d . . . . .
N2 N -0.4263(3) 0.2747(3) 0.98602(19) 0.1051(12) Uani 1 1 d . . . . .
N3 N 0.1122(2) 0.09858(18) 1.06922(10) 0.0449(5) Uani 1 1 d . . . . .
N4 N 0.3614(4) 0.0627(3) 0.62974(16) 0.1004(12) Uani 1 1 d . . . . .
C1 C 0.0012(3) 0.0202(2) 1.24320(13) 0.0494(7) Uani 1 1 d . . . . .
C2 C -0.1321(3) 0.0570(2) 1.25145(13) 0.0517(7) Uani 1 1 d . . . . .
H2 H -0.1841 0.0511 1.2942 0.062 Uiso 1 1 calc R U . . .
C3 C -0.1926(3) 0.1040(2) 1.19641(13) 0.0459(6) Uani 1 1 d . . . . .
C4 C -0.3304(3) 0.1362(2) 1.20318(15) 0.0565(8) Uani 1 1 d . . . . .
H4 H -0.3818 0.1273 1.2455 0.068 Uiso 1 1 calc R U . . .
C5 C -0.3910(3) 0.1797(2) 1.15017(16) 0.0581(8) Uani 1 1 d . . . . .
C6 C -0.3107(3) 0.1904(2) 1.08598(14) 0.0518(7) Uani 1 1 d . . . . .
C7 C -0.1726(3) 0.1562(2) 1.07498(13) 0.0443(6) Uani 1 1 d . . . . .
C8 C -0.1113(3) 0.1150(2) 1.13191(12) 0.0417(6) Uani 1 1 d . . . . .
C9 C 0.0276(3) 0.0804(2) 1.12978(13) 0.0428(6) Uani 1 1 d . . . . .
C10 C 0.0695(3) -0.0325(3) 1.30021(15) 0.0647(9) Uani 1 1 d . . . . .
H10A H 0.1289 -0.1033 1.2888 0.097 Uiso 1 1 calc R U . . .
H10B H 0.0050 -0.0354 1.3408 0.097 Uiso 1 1 calc R U . . .
H10C H 0.1185 0.0072 1.3076 0.097 Uiso 1 1 calc R U . . .
C11 C -0.5386(3) 0.2134(3) 1.1583(2) 0.0851(11) Uani 1 1 d . . . . .
H11A H -0.5767 0.2886 1.1491 0.128 Uiso 1 1 calc R U . . .
H11B H -0.5767 0.1957 1.2040 0.128 Uiso 1 1 calc R U . . .
H11C H -0.5563 0.1771 1.1270 0.128 Uiso 1 1 calc R U . . .
C12 C -0.3734(3) 0.2364(3) 1.02934(18) 0.0691(9) Uani 1 1 d . . . . .
C13 C 0.1049(3) 0.2092(2) 1.05986(14) 0.0537(7) Uani 1 1 d . . . . .
H13A H 0.1438 0.2227 1.0934 0.064 Uiso 1 1 calc R U . . .
H13B H 0.0130 0.2568 1.0668 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1772(3) 0.2311(3) 0.98912(15) 0.0642(9) Uani 1 1 d . . . . .
H14A H 0.1305 0.2278 0.9559 0.077 Uiso 1 1 calc R U . . .
H14B H 0.1783 0.3021 0.9857 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3179(3) 0.1516(3) 0.97339(18) 0.0805(11) Uani 1 1 d . . . . .
H15A H 0.3580 0.1616 0.9261 0.097 Uiso 1 1 calc R U . . .
H15B H 0.3691 0.1632 1.0013 0.097 Uiso 1 1 calc R U . . .
C16 C 0.3200(3) 0.0400(3) 0.98698(17) 0.0735(10) Uani 1 1 d . . . . .
H16A H 0.4109 -0.0098 0.9795 0.088 Uiso 1 1 calc R U . . .
H16B H 0.2771 0.0261 0.9555 0.088 Uiso 1 1 calc R U . . .
C17 C 0.2498(3) 0.0234(3) 1.05935(15) 0.0600(8) Uani 1 1 d . . . . .
H17A H 0.2522 -0.0488 1.0672 0.072 Uiso 1 1 calc R U . . .
H17B H 0.2934 0.0353 1.0913 0.072 Uiso 1 1 calc R U . . .
C18 C -0.1046(3) 0.1624(2) 1.00613(14) 0.0475(7) Uani 1 1 d . . . . .
C19 C -0.0710(3) 0.1753(2) 0.94552(14) 0.0512(7) Uani 1 1 d . . . . .
C20 C -0.0366(3) 0.1959(2) 0.87388(13) 0.0471(7) Uani 1 1 d . . . . .
C21 C -0.1355(3) 0.2529(2) 0.83857(14) 0.0555(7) Uani 1 1 d . . . . .
H21 H -0.2234 0.2770 0.8618 0.067 Uiso 1 1 calc R U . . .
C22 C -0.1051(3) 0.2741(2) 0.76989(14) 0.0546(7) Uani 1 1 d . . . . .
H22 H -0.1729 0.3133 0.7473 0.065 Uiso 1 1 calc R U . . .
C23 C 0.0252(3) 0.2383(2) 0.73303(13) 0.0460(6) Uani 1 1 d . . . . .
C24 C 0.1252(3) 0.1821(2) 0.76838(13) 0.0508(7) Uani 1 1 d . . . . .
H24 H 0.2131 0.1583 0.7451 0.061 Uiso 1 1 calc R U . . .
C25 C 0.0945(3) 0.1619(2) 0.83754(14) 0.0518(7) Uani 1 1 d . . . . .
H25 H 0.1623 0.1249 0.8605 0.062 Uiso 1 1 calc R U . . .
C26 C 0.0468(3) 0.2606(2) 0.65960(14) 0.0521(7) Uani 1 1 d . . . . .
H26 H -0.0239 0.3147 0.6450 0.063 Uiso 1 1 calc R U . . .
C27 C 0.1502(3) 0.2169(2) 0.60974(14) 0.0521(7) Uani 1 1 d . . . . .
C28 C 0.2686(4) 0.1315(3) 0.62034(15) 0.0662(9) Uani 1 1 d . . . . .
C29 C 0.1393(3) 0.2562(3) 0.53807(15) 0.0619(8) Uani 1 1 d . . . . .
C30 C 0.2449(4) 0.2375(4) 0.42293(17) 0.1086(16) Uani 1 1 d . . . . .
H30A H 0.1780 0.2218 0.4092 0.130 Uiso 1 1 calc R U . . .
H30B H 0.2239 0.3135 0.4168 0.130 Uiso 1 1 calc R U . . .
C31 C 0.3699(4) 0.1838(5) 0.3831(2) 0.1187(18) Uani 1 1 d . . . . .
H31A H 0.3737 0.2122 0.3369 0.178 Uiso 1 1 calc R U . . .
H31B H 0.3851 0.1097 0.3846 0.178 Uiso 1 1 calc R U . . .
H31C H 0.4367 0.1929 0.4005 0.178 Uiso 1 1 calc R U . . .
O3 O -0.1948(3) 0.5509(2) 0.81592(12) 0.0903(8) Uani 1 1 d . . . . .
O4 O -0.0851(2) 0.47587(19) 0.89869(11) 0.0749(7) Uani 1 1 d . . . . .
N5 N 0.9421(2) 0.23344(19) 0.35071(12) 0.0532(6) Uani 1 1 d . . . . .
N6 N 0.2518(3) 0.5175(3) 0.34297(16) 0.1027(13) Uani 1 1 d . . . . .
N7 N 0.7645(2) 0.2302(2) 0.43825(11) 0.0535(6) Uani 1 1 d . . . . .
N8 N 0.2437(3) 0.3719(3) 0.83872(14) 0.0846(9) Uani 1 1 d . . . . .
C32 C 0.9933(3) 0.2541(2) 0.28407(15) 0.0516(7) Uani 1 1 d . . . . .
C33 C 0.9157(3) 0.2997(2) 0.23854(14) 0.0493(7) Uani 1 1 d . . . . .
H33 H 0.9542 0.3064 0.1928 0.059 Uiso 1 1 calc R U . . .
C34 C 0.7772(3) 0.3370(2) 0.25949(13) 0.0443(6) Uani 1 1 d . . . . .
C35 C 0.6948(3) 0.3904(2) 0.21333(13) 0.0504(7) Uani 1 1 d . . . . .
H35 H 0.7335 0.3955 0.1675 0.060 Uiso 1 1 calc R U . . .
C36 C 0.5610(3) 0.4347(2) 0.23321(14) 0.0531(7) Uani 1 1 d . . . . .
C37 C 0.5053(3) 0.4283(2) 0.30387(14) 0.0509(7) Uani 1 1 d . . . . .
C38 C 0.5821(3) 0.3759(2) 0.35195(13) 0.0455(6) Uani 1 1 d . . . . .
C39 C 0.7208(3) 0.3235(2) 0.32952(12) 0.0428(6) Uani 1 1 d . . . . .
C40 C 0.8129(3) 0.2615(2) 0.37181(13) 0.0468(6) Uani 1 1 d . . . . .
C41 C 1.1413(3) 0.2203(3) 0.26487(17) 0.0703(9) Uani 1 1 d . . . . .
H41A H 1.1669 0.2731 0.2773 0.105 Uiso 1 1 calc R U . . .
H41B H 1.1706 0.2124 0.2167 0.105 Uiso 1 1 calc R U . . .
H41C H 1.1809 0.1538 0.2883 0.105 Uiso 1 1 calc R U . . .
C42 C 0.4749(3) 0.4914(3) 0.18266(16) 0.0762(10) Uani 1 1 d . . . . .
H42A H 0.4507 0.5666 0.1838 0.114 Uiso 1 1 calc R U . . .
H42B H 0.3964 0.4747 0.1943 0.114 Uiso 1 1 calc R U . . .
H42C H 0.5227 0.4688 0.1378 0.114 Uiso 1 1 calc R U . . .
C43 C 0.3645(3) 0.4787(3) 0.32654(15) 0.0697(10) Uani 1 1 d . . . . .
C44 C 0.7066(3) 0.1493(3) 0.44176(17) 0.0686(9) Uani 1 1 d . . . . .
H44A H 0.7762 0.0836 0.4253 0.082 Uiso 1 1 calc R U . . .
H44B H 0.6442 0.1726 0.4120 0.082 Uiso 1 1 calc R U . . .
C45 C 0.6377(4) 0.1289(3) 0.51170(17) 0.0839(11) Uani 1 1 d . . . . .
H45A H 0.6090 0.0705 0.5121 0.101 Uiso 1 1 calc R U . . .
H45B H 0.5598 0.1913 0.5258 0.101 Uiso 1 1 calc R U . . .
C46 C 0.7287(5) 0.1017(4) 0.5616(2) 0.1052(15) Uani 1 1 d . . . . .
H46A H 0.6792 0.0972 0.6077 0.126 Uiso 1 1 calc R U . . .
H46B H 0.7996 0.0335 0.5520 0.126 Uiso 1 1 calc R U . . .
C47 C 0.7863(5) 0.1874(4) 0.55481(19) 0.1044(15) Uani 1 1 d . . . . .
H47A H 0.7155 0.2541 0.5684 0.125 Uiso 1 1 calc R U . . .
H47B H 0.8471 0.1685 0.5851 0.125 Uiso 1 1 calc R U . . .
C48 C 0.8567(4) 0.2007(3) 0.48425(17) 0.0805(11) Uani 1 1 d . . . . .
H48A H 0.8923 0.2557 0.4814 0.097 Uiso 1 1 calc R U . . .
H48B H 0.9297 0.1350 0.4709 0.097 Uiso 1 1 calc R U . . .
C49 C 0.5128(3) 0.3855(2) 0.42202(14) 0.0512(7) Uani 1 1 d . . . . .
C50 C 0.4372(3) 0.4059(2) 0.47555(14) 0.0541(7) Uani 1 1 d . . . . .
C51 C 0.3409(3) 0.4283(2) 0.53849(13) 0.0503(7) Uani 1 1 d . . . . .
C52 C 0.2094(3) 0.4862(2) 0.53771(14) 0.0597(8) Uani 1 1 d . . . . .
H52 H 0.1842 0.5131 0.4966 0.072 Uiso 1 1 calc R U . . .
C53 C 0.1155(3) 0.5042(2) 0.59737(15) 0.0594(8) Uani 1 1 d . . . . .
H53 H 0.0274 0.5432 0.5959 0.071 Uiso 1 1 calc R U . . .
C54 C 0.1492(3) 0.4656(2) 0.66003(13) 0.0475(7) Uani 1 1 d . . . . .
C55 C 0.2822(3) 0.4096(2) 0.66067(14) 0.0560(8) Uani 1 1 d . . . . .
H55 H 0.3077 0.3844 0.7019 0.067 Uiso 1 1 calc R U . . .
C56 C 0.3764(3) 0.3911(3) 0.60095(14) 0.0590(8) Uani 1 1 d . . . . .
H56 H 0.4649 0.3534 0.6023 0.071 Uiso 1 1 calc R U . . .
C57 C 0.0416(3) 0.4863(2) 0.72005(14) 0.0511(7) Uani 1 1 d . . . . .
H57 H -0.0417 0.5213 0.7101 0.061 Uiso 1 1 calc R U . . .
C58 C 0.0386(3) 0.4652(2) 0.78665(14) 0.0499(7) Uani 1 1 d . . . . .
C59 C 0.1526(3) 0.4130(3) 0.81546(15) 0.0585(8) Uani 1 1 d . . . . .
C60 C -0.0932(3) 0.5022(3) 0.83418(15) 0.0598(8) Uani 1 1 d . . . . .
C61 C -0.2126(4) 0.5101(4) 0.94775(19) 0.1050(15) Uani 1 1 d . . . . .
H61A H -0.2504 0.5870 0.9475 0.126 Uiso 1 1 calc R U . . .
H61B H -0.2735 0.4859 0.9347 0.126 Uiso 1 1 calc R U . . .
C62 C -0.1949(5) 0.4685(4) 1.0130(2) 0.129(2) Uani 1 1 d . . . . .
H62A H -0.1692 0.3928 1.0147 0.194 Uiso 1 1 calc R U . . .
H62B H -0.2762 0.4985 1.0454 0.194 Uiso 1 1 calc R U . . .
H62C H -0.1270 0.4857 1.0237 0.194 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
Cl1 C63 1.732(5) . ?
Cl2 C63 1.738(5) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
O1 C29 1.194(4) . ?
O2 C29 1.315(4) . ?
O2 C30 1.471(4) . ?
N1 C9 1.317(3) . ?
N1 C1 1.372(3) . ?
N2 C12 1.137(4) . ?
N3 C9 1.411(3) . ?
N3 C17 1.467(3) . ?
N3 C13 1.472(4) . ?
N4 C28 1.138(4) . ?
C1 C2 1.355(4) . ?
C1 C10 1.492(4) . ?
C2 C3 1.401(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(4) . ?
C3 C8 1.423(3) . ?
C4 C5 1.359(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(4) . ?
C5 C11 1.510(4) . ?
C6 C7 1.403(4) . ?
C6 C12 1.439(4) . ?
C7 C18 1.425(4) . ?
C7 C8 1.429(4) . ?
C8 C9 1.435(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.516(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.513(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.506(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.517(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.204(4) . ?
C19 C20 1.426(4) . ?
C20 C21 1.386(4) . ?
C20 C25 1.397(4) . ?
C21 C22 1.368(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(4) . ?
C23 C26 1.458(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.333(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.429(5) . ?
C27 C29 1.497(4) . ?
C30 C31 1.402(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O3 C60 1.198(4) . ?
O4 C60 1.326(4) . ?
O4 C61 1.469(4) . ?
N5 C40 1.319(3) . ?
N5 C32 1.368(4) . ?
N6 C43 1.145(4) . ?
N7 C40 1.396(3) . ?
N7 C48 1.470(4) . ?
N7 C44 1.475(4) . ?
N8 C59 1.143(4) . ?
C32 C33 1.350(4) . ?
C32 C41 1.502(4) . ?
C33 C34 1.405(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.409(4) . ?
C34 C39 1.423(3) . ?
C35 C36 1.358(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.421(4) . ?
C36 C42 1.510(4) . ?
C37 C38 1.398(4) . ?
C37 C43 1.437(4) . ?
C38 C39 1.420(4) . ?
C38 C49 1.439(4) . ?
C39 C40 1.444(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 C45 1.483(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.526(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.521(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.478(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.193(4) . ?
C50 C51 1.436(4) . ?
C51 C52 1.382(4) . ?
C51 C56 1.393(4) . ?
C52 C53 1.373(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.392(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.391(4) . ?
C54 C57 1.457(4) . ?
C55 C56 1.376(4) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.338(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.428(5) . ?
C58 C60 1.490(4) . ?
C61 C62 1.396(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

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
Cl1 C63 Cl2 112.6(3) . . ?
Cl1 C63 H63A 109.1 . . ?
Cl2 C63 H63A 109.1 . . ?
Cl1 C63 H63B 109.1 . . ?
Cl2 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C29 O2 C30 114.5(3) . . ?
C9 N1 C1 119.3(2) . . ?
C9 N3 C17 115.1(2) . . ?
C9 N3 C13 112.4(2) . . ?
C17 N3 C13 111.4(2) . . ?
C2 C1 N1 121.6(2) . . ?
C2 C1 C10 122.4(3) . . ?
N1 C1 C10 116.0(3) . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 121.5(2) . . ?
C2 C3 C8 118.6(3) . . ?
C4 C3 C8 119.9(2) . . ?
C5 C4 C3 122.5(3) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 C11 121.8(3) . . ?
C6 C5 C11 120.4(3) . . ?
C7 C6 C5 122.7(3) . . ?
C7 C6 C12 118.8(3) . . ?
C5 C6 C12 118.5(3) . . ?
C6 C7 C18 115.9(2) . . ?
C6 C7 C8 118.6(2) . . ?
C18 C7 C8 125.4(2) . . ?
C3 C8 C7 118.3(2) . . ?
C3 C8 C9 116.1(2) . . ?
C7 C8 C9 125.6(2) . . ?
N1 C9 N3 117.6(2) . . ?
N1 C9 C8 123.3(2) . . ?
N3 C9 C8 119.1(2) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 177.8(4) . . ?
N3 C13 C14 111.0(2) . . ?
N3 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.3(3) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 110.5(3) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 111.1(3) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N3 C17 C16 108.4(2) . . ?
N3 C17 H17A 110.0 . . ?
C16 C17 H17A 110.0 . . ?
N3 C17 H17B 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C19 C18 C7 167.5(3) . . ?
C18 C19 C20 177.0(3) . . ?
C21 C20 C25 118.2(2) . . ?
C21 C20 C19 119.6(3) . . ?
C25 C20 C19 122.2(2) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 118.1(2) . . ?
C22 C23 C26 117.3(2) . . ?
C24 C23 C26 124.6(3) . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C20 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C27 C26 C23 131.2(3) . . ?
C27 C26 H26 114.4 . . ?
C23 C26 H26 114.4 . . ?
C26 C27 C28 123.9(3) . . ?
C26 C27 C29 118.0(3) . . ?
C28 C27 C29 118.0(3) . . ?
N4 C28 C27 178.6(4) . . ?
O1 C29 O2 124.8(3) . . ?
O1 C29 C27 124.3(3) . . ?
O2 C29 C27 110.9(3) . . ?
C31 C30 O2 108.7(3) . . ?
C31 C30 H30A 110.0 . . ?
O2 C30 H30A 110.0 . . ?
C31 C30 H30B 110.0 . . ?
O2 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C60 O4 C61 114.7(3) . . ?
C40 N5 C32 119.3(2) . . ?
C40 N7 C48 115.2(2) . . ?
C40 N7 C44 113.4(2) . . ?
C48 N7 C44 111.5(3) . . ?
C33 C32 N5 121.9(3) . . ?
C33 C32 C41 122.5(3) . . ?
N5 C32 C41 115.6(3) . . ?
C32 C33 C34 120.7(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 121.4(2) . . ?
C33 C34 C39 118.5(2) . . ?
C35 C34 C39 120.1(2) . . ?
C36 C35 C34 122.6(2) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C37 117.3(3) . . ?
C35 C36 C42 121.5(3) . . ?
C37 C36 C42 121.1(3) . . ?
C38 C37 C36 122.6(3) . . ?
C38 C37 C43 119.0(2) . . ?
C36 C37 C43 118.4(3) . . ?
C37 C38 C39 119.1(2) . . ?
C37 C38 C49 115.9(2) . . ?
C39 C38 C49 124.9(2) . . ?
C38 C39 C34 117.9(2) . . ?
C38 C39 C40 126.2(2) . . ?
C34 C39 C40 115.9(2) . . ?
N5 C40 N7 117.9(2) . . ?
N5 C40 C39 122.8(2) . . ?
N7 C40 C39 119.3(2) . . ?
C32 C41 H41A 109.5 . . ?
C32 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C32 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 C37 177.9(4) . . ?
N7 C44 C45 112.7(3) . . ?
N7 C44 H44A 109.1 . . ?
C45 C44 H44A 109.1 . . ?
N7 C44 H44B 109.1 . . ?
C45 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 C46 110.9(3) . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
C47 C46 C45 109.3(3) . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C48 C47 C46 111.6(4) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
N7 C48 C47 109.5(3) . . ?
N7 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
N7 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C50 C49 C38 168.5(3) . . ?
C49 C50 C51 176.5(3) . . ?
C52 C51 C56 118.7(3) . . ?
C52 C51 C50 119.8(3) . . ?
C56 C51 C50 121.5(3) . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 121.6(3) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C55 C54 C53 117.8(3) . . ?
C55 C54 C57 125.0(3) . . ?
C53 C54 C57 117.2(3) . . ?
C56 C55 C54 120.7(3) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C51 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C58 C57 C54 132.9(3) . . ?
C58 C57 H57 113.5 . . ?
C54 C57 H57 113.5 . . ?
C57 C58 C59 124.7(3) . . ?
C57 C58 C60 117.5(3) . . ?
C59 C58 C60 117.8(3) . . ?
N8 C59 C58 179.5(4) . . ?
O3 C60 O4 124.0(3) . . ?
O3 C60 C58 123.5(3) . . ?
O4 C60 C58 112.5(3) . . ?
C62 C61 O4 110.1(4) . . ?
C62 C61 H61A 109.6 . . ?
O4 C61 H61A 109.6 . . ?
C62 C61 H61B 109.6 . . ?
O4 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

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
C9 N1 C1 C2 0.2(4) . . . . ?
C9 N1 C1 C10 -178.1(3) . . . . ?
N1 C1 C2 C3 3.2(4) . . . . ?
C10 C1 C2 C3 -178.6(3) . . . . ?
C1 C2 C3 C4 175.7(3) . . . . ?
C1 C2 C3 C8 -1.8(4) . . . . ?
C2 C3 C4 C5 -178.5(3) . . . . ?
C8 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C3 C4 C5 C11 179.7(3) . . . . ?
C4 C5 C6 C7 1.2(5) . . . . ?
C11 C5 C6 C7 -177.2(3) . . . . ?
C4 C5 C6 C12 -179.9(3) . . . . ?
C11 C5 C6 C12 1.6(5) . . . . ?
C5 C6 C7 C18 173.8(3) . . . . ?
C12 C6 C7 C18 -5.0(4) . . . . ?
C5 C6 C7 C8 -4.0(4) . . . . ?
C12 C6 C7 C8 177.2(3) . . . . ?
C2 C3 C8 C7 175.7(2) . . . . ?
C4 C3 C8 C7 -1.8(4) . . . . ?
C2 C3 C8 C9 -2.6(4) . . . . ?
C4 C3 C8 C9 179.9(2) . . . . ?
C6 C7 C8 C3 4.2(4) . . . . ?
C18 C7 C8 C3 -173.4(3) . . . . ?
C6 C7 C8 C9 -177.7(3) . . . . ?
C18 C7 C8 C9 4.7(4) . . . . ?
C1 N1 C9 N3 174.9(2) . . . . ?
C1 N1 C9 C8 -5.1(4) . . . . ?
C17 N3 C9 N1 26.7(4) . . . . ?
C13 N3 C9 N1 -102.3(3) . . . . ?
C17 N3 C9 C8 -153.3(3) . . . . ?
C13 N3 C9 C8 77.7(3) . . . . ?
C3 C8 C9 N1 6.2(4) . . . . ?
C7 C8 C9 N1 -172.0(3) . . . . ?
C3 C8 C9 N3 -173.8(2) . . . . ?
C7 C8 C9 N3 8.0(4) . . . . ?
C9 N3 C13 C14 -169.8(2) . . . . ?
C17 N3 C13 C14 59.3(3) . . . . ?
N3 C13 C14 C15 -53.6(3) . . . . ?
C13 C14 C15 C16 51.8(4) . . . . ?
C14 C15 C16 C17 -55.4(4) . . . . ?
C9 N3 C17 C16 169.0(3) . . . . ?
C13 N3 C17 C16 -61.5(3) . . . . ?
C15 C16 C17 N3 59.7(4) . . . . ?
C6 C7 C18 C19 0.4(16) . . . . ?
C8 C7 C18 C19 178.0(13) . . . . ?
C25 C20 C21 C22 0.7(4) . . . . ?
C19 C20 C21 C22 179.7(3) . . . . ?
C20 C21 C22 C23 0.8(5) . . . . ?
C21 C22 C23 C24 -1.7(4) . . . . ?
C21 C22 C23 C26 177.1(3) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C26 C23 C24 C25 -177.7(3) . . . . ?
C23 C24 C25 C20 0.5(4) . . . . ?
C21 C20 C25 C24 -1.4(4) . . . . ?
C19 C20 C25 C24 179.6(3) . . . . ?
C22 C23 C26 C27 -161.2(3) . . . . ?
C24 C23 C26 C27 17.5(5) . . . . ?
C23 C26 C27 C28 1.0(5) . . . . ?
C23 C26 C27 C29 178.0(3) . . . . ?
C30 O2 C29 O1 1.2(5) . . . . ?
C30 O2 C29 C27 -179.2(3) . . . . ?
C26 C27 C29 O1 2.1(5) . . . . ?
C28 C27 C29 O1 179.2(3) . . . . ?
C26 C27 C29 O2 -177.6(3) . . . . ?
C28 C27 C29 O2 -0.4(4) . . . . ?
C29 O2 C30 C31 172.9(4) . . . . ?
C40 N5 C32 C33 -2.0(4) . . . . ?
C40 N5 C32 C41 179.5(3) . . . . ?
N5 C32 C33 C34 6.1(4) . . . . ?
C41 C32 C33 C34 -175.5(3) . . . . ?
C32 C33 C34 C35 176.1(3) . . . . ?
C32 C33 C34 C39 -1.3(4) . . . . ?
C33 C34 C35 C36 -174.6(3) . . . . ?
C39 C34 C35 C36 2.9(4) . . . . ?
C34 C35 C36 C37 1.8(4) . . . . ?
C34 C35 C36 C42 -179.9(3) . . . . ?
C35 C36 C37 C38 -2.1(5) . . . . ?
C42 C36 C37 C38 179.6(3) . . . . ?
C35 C36 C37 C43 177.3(3) . . . . ?
C42 C36 C37 C43 -1.0(5) . . . . ?
C36 C37 C38 C39 -2.3(4) . . . . ?
C43 C37 C38 C39 178.3(3) . . . . ?
C36 C37 C38 C49 173.9(3) . . . . ?
C43 C37 C38 C49 -5.5(4) . . . . ?
C37 C38 C39 C34 6.9(4) . . . . ?
C49 C38 C39 C34 -169.0(3) . . . . ?
C37 C38 C39 C40 -176.6(3) . . . . ?
C49 C38 C39 C40 7.5(4) . . . . ?
C33 C34 C39 C38 170.3(2) . . . . ?
C35 C34 C39 C38 -7.2(4) . . . . ?
C33 C34 C39 C40 -6.6(4) . . . . ?
C35 C34 C39 C40 175.9(2) . . . . ?
C32 N5 C40 N7 173.9(2) . . . . ?
C32 N5 C40 C39 -6.8(4) . . . . ?
C48 N7 C40 N5 19.4(4) . . . . ?
C44 N7 C40 N5 -110.7(3) . . . . ?
C48 N7 C40 C39 -159.9(3) . . . . ?
C44 N7 C40 C39 70.0(3) . . . . ?
C38 C39 C40 N5 -165.6(3) . . . . ?
C34 C39 C40 N5 11.0(4) . . . . ?
C38 C39 C40 N7 13.7(4) . . . . ?
C34 C39 C40 N7 -169.7(2) . . . . ?
C40 N7 C44 C45 -171.3(3) . . . . ?
C48 N7 C44 C45 56.7(4) . . . . ?
N7 C44 C45 C46 -53.6(4) . . . . ?
C44 C45 C46 C47 52.5(5) . . . . ?
C45 C46 C47 C48 -56.5(5) . . . . ?
C40 N7 C48 C47 170.3(3) . . . . ?
C44 N7 C48 C47 -58.6(4) . . . . ?
C46 C47 C48 N7 59.4(5) . . . . ?
C37 C38 C49 C50 -7.3(18) . . . . ?
C39 C38 C49 C50 168.7(15) . . . . ?
C56 C51 C52 C53 -1.6(5) . . . . ?
C50 C51 C52 C53 177.2(3) . . . . ?
C51 C52 C53 C54 0.2(5) . . . . ?
C52 C53 C54 C55 1.4(5) . . . . ?
C52 C53 C54 C57 -178.2(3) . . . . ?
C53 C54 C55 C56 -1.6(5) . . . . ?
C57 C54 C55 C56 177.9(3) . . . . ?
C54 C55 C56 C51 0.2(5) . . . . ?
C52 C51 C56 C55 1.4(5) . . . . ?
C50 C51 C56 C55 -177.3(3) . . . . ?
C55 C54 C57 C58 3.6(5) . . . . ?
C53 C54 C57 C58 -176.9(3) . . . . ?
C54 C57 C58 C59 0.5(5) . . . . ?
C54 C57 C58 C60 178.4(3) . . . . ?
C61 O4 C60 O3 0.8(5) . . . . ?
C61 O4 C60 C58 -179.8(3) . . . . ?
C57 C58 C60 O3 -1.4(5) . . . . ?
C59 C58 C60 O3 176.5(3) . . . . ?
C57 C58 C60 O4 179.1(3) . . . . ?
C59 C58 C60 O4 -2.9(4) . . . . ?
C60 O4 C61 C62 173.4(4) . . . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_dd19321_0m
_database_code_depnum_ccdc_archive 'CCDC 2060703'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H62 N8 O5'
_chemical_formula_weight         1023.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.3441(5)
_cell_length_b                   20.8744(8)
_cell_length_c                   19.9767(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.0940(10)
_cell_angle_gamma                90
_cell_volume                     5478.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      4.468
_cell_measurement_theta_max      49.641

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58304
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10177
_reflns_number_gt                6557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+3.5503P] 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     SHELXL
_refine_ls_extinction_coef       0.0049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10177
_refine_ls_number_parameters     702
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.014
_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 -0.41529(16) 0.46149(10) 0.42112(13) 0.0754(7) Uani 1 1 d . . . . .
O2 O -0.47315(14) 0.36386(9) 0.38724(10) 0.0559(5) Uani 1 1 d . . . . .
N1 N 0.43544(17) 0.17575(11) 0.69513(12) 0.0519(6) Uani 1 1 d . . . . .
N2 N 0.2754(2) 0.50451(14) 0.70404(17) 0.0845(9) Uani 1 1 d . . . . .
N3 N 0.26862(16) 0.20821(10) 0.69338(11) 0.0476(6) Uani 1 1 d . . . . .
N4 N -0.30228(19) 0.24904(13) 0.42827(13) 0.0626(7) Uani 1 1 d . . . . .
C1 C 0.5377(2) 0.18609(15) 0.71109(14) 0.0523(7) Uani 1 1 d . . . . .
C2 C 0.5772(2) 0.24198(15) 0.73944(14) 0.0526(7) Uani 1 1 d . . . . .
H2 H 0.6478 0.2451 0.7576 0.063 Uiso 1 1 calc R U . . .
C3 C 0.51294(19) 0.29520(13) 0.74163(13) 0.0458(6) Uani 1 1 d . . . . .
C4 C 0.5513(2) 0.35634(15) 0.76227(14) 0.0536(7) Uani 1 1 d . . . . .
H4 H 0.6215 0.3604 0.7811 0.064 Uiso 1 1 calc R U . . .
C5 C 0.4919(2) 0.41000(14) 0.75635(14) 0.0532(7) Uani 1 1 d . . . . .
C6 C 0.3886(2) 0.40328(13) 0.72586(14) 0.0490(7) Uani 1 1 d . . . . .
C7 C 0.34609(19) 0.34348(13) 0.70529(13) 0.0441(6) Uani 1 1 d . . . . .
C8 C 0.40689(19) 0.28748(13) 0.71736(13) 0.0427(6) Uani 1 1 d . . . . .
C9 C 0.37191(19) 0.22267(13) 0.70188(13) 0.0448(6) Uani 1 1 d . . . . .
C10 C 0.6029(2) 0.13098(17) 0.69672(18) 0.0739(10) Uani 1 1 d . . . . .
H10A H 0.5938 0.0950 0.7266 0.111 Uiso 1 1 calc R U . . .
H10B H 0.6745 0.1442 0.7050 0.111 Uiso 1 1 calc R U . . .
H10C H 0.5831 0.1178 0.6492 0.111 Uiso 1 1 calc R U . . .
C11 C 0.5367(3) 0.47434(16) 0.77873(19) 0.0780(10) Uani 1 1 d . . . . .
H11A H 0.5057 0.5073 0.7468 0.117 Uiso 1 1 calc R U . . .
H11B H 0.6104 0.4735 0.7797 0.117 Uiso 1 1 calc R U . . .
H11C H 0.5231 0.4841 0.8243 0.117 Uiso 1 1 calc R U . . .
C12 C 0.3254(2) 0.45964(15) 0.71332(16) 0.0603(8) Uani 1 1 d . . . . .
C13 C 0.21929(19) 0.22162(13) 0.75263(14) 0.0479(7) Uani 1 1 d . . . . .
H13A H 0.2404 0.2646 0.7709 0.057 Uiso 1 1 calc R U . . .
H13B H 0.2425 0.1897 0.7887 0.057 Uiso 1 1 calc R U . . .
C14 C 0.1046(2) 0.21924(14) 0.73431(16) 0.0549(7) Uani 1 1 d . . . . .
H14A H 0.0804 0.2543 0.7021 0.066 Uiso 1 1 calc R U . . .
H14B H 0.0746 0.2255 0.7758 0.066 Uiso 1 1 calc R U . . .
C15 C 0.0703(2) 0.15543(16) 0.70216(18) 0.0675(9) Uani 1 1 d . . . . .
H15A H 0.0852 0.1210 0.7366 0.081 Uiso 1 1 calc R U . . .
H15B H -0.0041 0.1563 0.6858 0.081 Uiso 1 1 calc R U . . .
C16 C 0.1243(2) 0.14148(16) 0.64332(19) 0.0700(9) Uani 1 1 d . . . . .
H16A H 0.1025 0.1729 0.6066 0.084 Uiso 1 1 calc R U . . .
H16B H 0.1048 0.0983 0.6251 0.084 Uiso 1 1 calc R U . . .
C17 C 0.2390(2) 0.14461(14) 0.66444(18) 0.0645(9) Uani 1 1 d . . . . .
H17A H 0.2620 0.1110 0.6987 0.077 Uiso 1 1 calc R U . . .
H17B H 0.2719 0.1368 0.6245 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2446(2) 0.34332(12) 0.66670(14) 0.0462(6) Uani 1 1 d . . . . .
C19 C 0.1623(2) 0.35157(13) 0.63281(14) 0.0481(7) Uani 1 1 d . . . . .
C20 C 0.0635(2) 0.36298(13) 0.59346(13) 0.0454(6) Uani 1 1 d . . . . .
C21 C 0.0314(2) 0.42568(13) 0.58004(15) 0.0533(7) Uani 1 1 d . . . . .
H21 H 0.0753 0.4602 0.5963 0.064 Uiso 1 1 calc R U . . .
C22 C -0.0639(2) 0.43792(13) 0.54323(15) 0.0526(7) Uani 1 1 d . . . . .
H22 H -0.0850 0.4811 0.5348 0.063 Uiso 1 1 calc R U . . .
C23 C -0.13051(19) 0.38839(12) 0.51798(13) 0.0430(6) Uani 1 1 d . . . . .
C24 C -0.0971(2) 0.32543(13) 0.53200(13) 0.0475(7) Uani 1 1 d . . . . .
H24 H -0.1408 0.2907 0.5159 0.057 Uiso 1 1 calc R U . . .
C25 C -0.0018(2) 0.31312(13) 0.56884(13) 0.0495(7) Uani 1 1 d . . . . .
H25 H 0.0196 0.2701 0.5776 0.059 Uiso 1 1 calc R U . . .
C26 C -0.2298(2) 0.40628(13) 0.48058(13) 0.0461(6) Uani 1 1 d . . . . .
H26 H -0.2432 0.4510 0.4808 0.055 Uiso 1 1 calc R U . . .
C27 C -0.3063(2) 0.37148(13) 0.44567(13) 0.0454(6) Uani 1 1 d . . . . .
C28 C -0.3037(2) 0.30354(15) 0.43664(14) 0.0484(7) Uani 1 1 d . . . . .
C29 C -0.4029(2) 0.40499(15) 0.41677(15) 0.0516(7) Uani 1 1 d . . . . .
C30 C -0.5733(2) 0.39149(17) 0.36268(18) 0.0683(9) Uani 1 1 d . . . . .
H30A H -0.5685 0.4251 0.3284 0.082 Uiso 1 1 calc R U . . .
H30B H -0.6009 0.4110 0.4008 0.082 Uiso 1 1 calc R U . . .
C31 C -0.6404(3) 0.3387(2) 0.33181(19) 0.0846(11) Uani 1 1 d . . . . .
H31A H -0.6137 0.3209 0.2931 0.127 Uiso 1 1 calc R U . . .
H31B H -0.7092 0.3553 0.3162 0.127 Uiso 1 1 calc R U . . .
H31C H -0.6427 0.3051 0.3658 0.127 Uiso 1 1 calc R U . . .
O3 O 0.13104(17) 0.51032(11) 0.29026(13) 0.0833(8) Uani 1 1 d . . . . .
O4 O 0.03497(13) 0.59554(10) 0.25312(10) 0.0589(5) Uani 1 1 d . . . . .
N5 N 0.92143(17) 0.89925(11) 0.55121(12) 0.0527(6) Uani 1 1 d . . . . .
N6 N 0.77622(18) 0.56532(12) 0.55421(14) 0.0615(7) Uani 1 1 d . . . . .
N7 N 0.75488(16) 0.86214(11) 0.53857(12) 0.0512(6) Uani 1 1 d . . . . .
N8 N 0.1537(2) 0.73468(14) 0.29930(17) 0.0831(10) Uani 1 1 d . . . . .
C32 C 1.0244(2) 0.89052(14) 0.56928(15) 0.0530(7) Uani 1 1 d . . . . .
C33 C 1.0647(2) 0.83312(13) 0.59262(14) 0.0482(7) Uani 1 1 d . . . . .
H33 H 1.1356 0.8296 0.6096 0.058 Uiso 1 1 calc R U . . .
C34 C 1.00169(18) 0.77886(12) 0.59177(13) 0.0411(6) Uani 1 1 d . . . . .
C35 C 1.04160(19) 0.71863(12) 0.61478(13) 0.0418(6) Uani 1 1 d . . . . .
H35 H 1.1118 0.7157 0.6340 0.050 Uiso 1 1 calc R U . . .
C36 C 0.98377(18) 0.66445(12) 0.61057(13) 0.0412(6) Uani 1 1 d . . . . .
C37 C 0.88083(18) 0.67000(12) 0.57692(13) 0.0419(6) Uani 1 1 d . . . . .
C38 C 0.83630(18) 0.72850(12) 0.55422(13) 0.0414(6) Uani 1 1 d . . . . .
C39 C 0.89587(18) 0.78554(12) 0.56606(13) 0.0413(6) Uani 1 1 d . . . . .
C40 C 0.85984(19) 0.85040(13) 0.55208(14) 0.0457(6) Uani 1 1 d . . . . .
C41 C 1.0883(2) 0.94899(15) 0.5659(2) 0.0757(10) Uani 1 1 d . . . . .
H41A H 1.0800 0.9640 0.5188 0.113 Uiso 1 1 calc R U . . .
H41B H 1.1600 0.9385 0.5824 0.113 Uiso 1 1 calc R U . . .
H41C H 1.0668 0.9828 0.5944 0.113 Uiso 1 1 calc R U . . .
C42 C 1.0269(2) 0.60129(13) 0.63773(14) 0.0501(7) Uani 1 1 d . . . . .
H42A H 1.0256 0.5711 0.6000 0.075 Uiso 1 1 calc R U . . .
H42B H 0.9860 0.5843 0.6699 0.075 Uiso 1 1 calc R U . . .
H42C H 1.0973 0.6073 0.6610 0.075 Uiso 1 1 calc R U . . .
C43 C 0.8213(2) 0.61212(14) 0.56413(14) 0.0481(7) Uani 1 1 d . . . . .
C44 C 0.7030(2) 0.84887(15) 0.59642(16) 0.0596(8) Uani 1 1 d . . . . .
H44A H 0.7239 0.8812 0.6324 0.072 Uiso 1 1 calc R U . . .
H44B H 0.7241 0.8062 0.6155 0.072 Uiso 1 1 calc R U . . .
C45 C 0.5879(2) 0.85033(17) 0.57545(19) 0.0754(10) Uani 1 1 d . . . . .
H45A H 0.5557 0.8447 0.6161 0.090 Uiso 1 1 calc R U . . .
H45B H 0.5658 0.8145 0.5438 0.090 Uiso 1 1 calc R U . . .
C46 C 0.5533(3) 0.91348(19) 0.5410(2) 0.0921(13) Uani 1 1 d . . . . .
H46A H 0.4794 0.9117 0.5229 0.111 Uiso 1 1 calc R U . . .
H46B H 0.5656 0.9487 0.5747 0.111 Uiso 1 1 calc R U . . .
C47 C 0.6110(3) 0.92652(18) 0.4835(2) 0.0854(12) Uani 1 1 d . . . . .
H47A H 0.5913 0.9691 0.4636 0.102 Uiso 1 1 calc R U . . .
H47B H 0.5924 0.8939 0.4475 0.102 Uiso 1 1 calc R U . . .
C48 C 0.7256(2) 0.92498(14) 0.50833(18) 0.0658(9) Uani 1 1 d . . . . .
H48A H 0.7615 0.9328 0.4697 0.079 Uiso 1 1 calc R U . . .
H48B H 0.7453 0.9591 0.5426 0.079 Uiso 1 1 calc R U . . .
C49 C 0.73460(19) 0.72508(12) 0.51699(13) 0.0438(6) Uani 1 1 d . . . . .
C50 C 0.6519(2) 0.70853(13) 0.48777(13) 0.0455(6) Uani 1 1 d . . . . .
C51 C 0.55645(19) 0.68232(12) 0.45508(13) 0.0421(6) Uani 1 1 d . . . . .
C52 C 0.5490(2) 0.61620(13) 0.44396(14) 0.0491(7) Uani 1 1 d . . . . .
H52 H 0.6068 0.5898 0.4580 0.059 Uiso 1 1 calc R U . . .
C53 C 0.4591(2) 0.58919(13) 0.41299(14) 0.0492(7) Uani 1 1 d . . . . .
H53 H 0.4554 0.5441 0.4063 0.059 Uiso 1 1 calc R U . . .
C54 C 0.37270(19) 0.62671(12) 0.39110(13) 0.0417(6) Uani 1 1 d . . . . .
C55 C 0.37945(19) 0.69258(13) 0.40356(13) 0.0432(6) Uani 1 1 d . . . . .
H55 H 0.3213 0.7189 0.3902 0.052 Uiso 1 1 calc R U . . .
C56 C 0.46986(19) 0.71992(13) 0.43510(13) 0.0436(6) Uani 1 1 d . . . . .
H56 H 0.4731 0.7648 0.4433 0.052 Uiso 1 1 calc R U . . .
C57 C 0.28308(19) 0.59341(13) 0.35540(13) 0.0474(7) Uani 1 1 d . . . . .
H57 H 0.2869 0.5481 0.3593 0.057 Uiso 1 1 calc R U . . .
C58 C 0.19591(19) 0.61487(13) 0.31796(13) 0.0444(6) Uani 1 1 d . . . . .
C59 C 0.1721(2) 0.68144(15) 0.30726(15) 0.0527(7) Uani 1 1 d . . . . .
C60 C 0.1189(2) 0.56738(16) 0.28609(15) 0.0553(7) Uani 1 1 d . . . . .
C61 C -0.0465(2) 0.55275(18) 0.22152(18) 0.0741(10) Uani 1 1 d . . . . .
H61A H -0.0720 0.5272 0.2567 0.089 Uiso 1 1 calc R U . . .
H61B H -0.0208 0.5230 0.1899 0.089 Uiso 1 1 calc R U . . .
C62 C -0.1298(2) 0.59332(19) 0.18384(18) 0.0790(11) Uani 1 1 d . . . . .
H62A H -0.1037 0.6181 0.1489 0.118 Uiso 1 1 calc R U . . .
H62B H -0.1545 0.6226 0.2156 0.118 Uiso 1 1 calc R U . . .
H62C H -0.1858 0.5659 0.1622 0.118 Uiso 1 1 calc R U . . .
O5 O 0.7070(4) 0.1275(3) 0.5100(3) 0.228(3) Uani 1 1 d D . . . .
H5 H 0.6928 0.1600 0.4854 0.343 Uiso 1 1 calc DR U . . .
C63 C 0.7852(5) 0.1420(3) 0.5628(3) 0.138(2) Uani 1 1 d . . . . .
H63A H 0.7640 0.1775 0.5901 0.165 Uiso 1 1 calc R U . . .
H63B H 0.8455 0.1562 0.5442 0.165 Uiso 1 1 calc R U . . .
C64 C 0.8107(4) 0.0879(3) 0.6049(3) 0.142(2) Uani 1 1 d . . . . .
H64A H 0.8584 0.0608 0.5855 0.213 Uiso 1 1 calc R U . . .
H64B H 0.7490 0.0634 0.6078 0.213 Uiso 1 1 calc R U . . .
H64C H 0.8426 0.1019 0.6505 0.213 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 C29 1.196(3) . ?
O2 C29 1.330(3) . ?
O2 C30 1.459(3) . ?
N1 C9 1.318(3) . ?
N1 C1 1.363(3) . ?
N2 C12 1.146(4) . ?
N3 C9 1.392(3) . ?
N3 C17 1.474(3) . ?
N3 C13 1.478(3) . ?
N4 C28 1.151(3) . ?
C1 C2 1.362(4) . ?
C1 C10 1.501(4) . ?
C2 C3 1.409(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(4) . ?
C3 C8 1.422(4) . ?
C4 C5 1.365(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(4) . ?
C5 C11 1.506(4) . ?
C6 C7 1.403(4) . ?
C6 C12 1.443(4) . ?
C7 C8 1.419(4) . ?
C7 C18 1.436(4) . ?
C8 C9 1.447(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.510(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.514(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.511(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.515(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.197(4) . ?
C19 C20 1.432(4) . ?
C20 C21 1.389(4) . ?
C20 C25 1.391(4) . ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(4) . ?
C23 C26 1.451(3) . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.344(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.431(4) . ?
C27 C29 1.491(4) . ?
C30 C31 1.484(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O3 C60 1.203(4) . ?
O4 C60 1.332(3) . ?
O4 C61 1.462(3) . ?
N5 C40 1.312(3) . ?
N5 C32 1.371(3) . ?
N6 C43 1.146(3) . ?
N7 C40 1.401(3) . ?
N7 C48 1.468(4) . ?
N7 C44 1.474(4) . ?
N8 C59 1.144(4) . ?
C32 C33 1.362(4) . ?
C32 C41 1.497(4) . ?
C33 C34 1.409(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(4) . ?
C34 C39 1.422(3) . ?
C35 C36 1.363(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.424(3) . ?
C36 C42 1.501(4) . ?
C37 C38 1.398(3) . ?
C37 C43 1.444(4) . ?
C38 C39 1.428(3) . ?
C38 C49 1.430(3) . ?
C39 C40 1.447(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C45 1.520(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.521(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.515(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.523(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.205(3) . ?
C50 C51 1.434(4) . ?
C51 C56 1.396(3) . ?
C51 C52 1.399(4) . ?
C52 C53 1.372(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.399(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.397(4) . ?
C54 C57 1.457(4) . ?
C55 C56 1.383(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.345(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.433(4) . ?
C58 C60 1.488(4) . ?
C61 C62 1.492(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O5 C63 1.381(6) . ?
O5 H5 0.8400 . ?
C63 C64 1.413(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 O2 C30 115.2(2) . . ?
C9 N1 C1 119.6(3) . . ?
C9 N3 C17 115.8(2) . . ?
C9 N3 C13 115.6(2) . . ?
C17 N3 C13 111.0(2) . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 C10 115.1(3) . . ?
C2 C1 C10 122.7(3) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 C8 118.4(3) . . ?
C4 C3 C8 119.4(3) . . ?
C5 C4 C3 122.8(3) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 C11 120.8(3) . . ?
C6 C5 C11 121.5(3) . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 C12 118.7(3) . . ?
C5 C6 C12 119.3(3) . . ?
C6 C7 C8 119.6(2) . . ?
C6 C7 C18 117.0(2) . . ?
C8 C7 C18 123.1(2) . . ?
C7 C8 C3 118.0(2) . . ?
C7 C8 C9 125.5(2) . . ?
C3 C8 C9 116.3(2) . . ?
N1 C9 N3 117.9(2) . . ?
N1 C9 C8 121.9(2) . . ?
N3 C9 C8 120.3(2) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 179.3(4) . . ?
N3 C13 C14 112.0(2) . . ?
N3 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N3 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 110.5(2) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 110.4(3) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 111.8(3) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
N3 C17 C16 109.7(2) . . ?
N3 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N3 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C7 171.3(3) . . ?
C18 C19 C20 178.4(3) . . ?
C21 C20 C25 118.9(2) . . ?
C21 C20 C19 119.1(3) . . ?
C25 C20 C19 122.0(2) . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 117.5(2) . . ?
C22 C23 C26 117.4(2) . . ?
C24 C23 C26 125.1(2) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C27 C26 C23 132.1(3) . . ?
C27 C26 H26 114.0 . . ?
C23 C26 H26 114.0 . . ?
C26 C27 C28 124.6(2) . . ?
C26 C27 C29 118.3(2) . . ?
C28 C27 C29 117.0(2) . . ?
N4 C28 C27 178.9(3) . . ?
O1 C29 O2 125.0(3) . . ?
O1 C29 C27 123.7(3) . . ?
O2 C29 C27 111.3(2) . . ?
O2 C30 C31 107.3(3) . . ?
O2 C30 H30A 110.3 . . ?
C31 C30 H30A 110.3 . . ?
O2 C30 H30B 110.3 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C60 O4 C61 116.2(2) . . ?
C40 N5 C32 119.7(2) . . ?
C40 N7 C48 114.9(2) . . ?
C40 N7 C44 114.0(2) . . ?
C48 N7 C44 111.3(2) . . ?
C33 C32 N5 121.6(3) . . ?
C33 C32 C41 122.6(3) . . ?
N5 C32 C41 115.6(3) . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 121.5(2) . . ?
C33 C34 C39 118.6(2) . . ?
C35 C34 C39 120.0(2) . . ?
C36 C35 C34 122.8(2) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C35 C36 C37 116.8(2) . . ?
C35 C36 C42 122.0(2) . . ?
C37 C36 C42 121.3(2) . . ?
C38 C37 C36 123.0(2) . . ?
C38 C37 C43 118.9(2) . . ?
C36 C37 C43 118.1(2) . . ?
C37 C38 C39 118.8(2) . . ?
C37 C38 C49 115.8(2) . . ?
C39 C38 C49 125.3(2) . . ?
C34 C39 C38 117.8(2) . . ?
C34 C39 C40 115.9(2) . . ?
C38 C39 C40 126.3(2) . . ?
N5 C40 N7 118.0(2) . . ?
N5 C40 C39 122.8(2) . . ?
N7 C40 C39 119.2(2) . . ?
C32 C41 H41A 109.5 . . ?
C32 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C32 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N6 C43 C37 178.3(3) . . ?
N7 C44 C45 111.8(3) . . ?
N7 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
N7 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 110.7(3) . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 110.1(3) . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 111.4(3) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
N7 C48 C47 109.4(3) . . ?
N7 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
N7 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C50 C49 C38 166.2(3) . . ?
C49 C50 C51 174.2(3) . . ?
C56 C51 C52 118.5(2) . . ?
C56 C51 C50 122.7(2) . . ?
C52 C51 C50 118.8(2) . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 121.2(3) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 118.1(2) . . ?
C55 C54 C57 125.3(2) . . ?
C53 C54 C57 116.5(2) . . ?
C56 C55 C54 120.7(2) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C55 C56 C51 120.7(2) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C58 C57 C54 132.0(3) . . ?
C58 C57 H57 114.0 . . ?
C54 C57 H57 114.0 . . ?
C57 C58 C59 123.6(2) . . ?
C57 C58 C60 118.8(3) . . ?
C59 C58 C60 117.6(2) . . ?
N8 C59 C58 179.4(4) . . ?
O3 C60 O4 124.2(3) . . ?
O3 C60 C58 123.7(3) . . ?
O4 C60 C58 112.0(3) . . ?
O4 C61 C62 107.6(3) . . ?
O4 C61 H61A 110.2 . . ?
C62 C61 H61A 110.2 . . ?
O4 C61 H61B 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 O5 H5 109.5 . . ?
O5 C63 C64 110.5(5) . . ?
O5 C63 H63A 109.6 . . ?
C64 C63 H63A 109.6 . . ?
O5 C63 H63B 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

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
C9 N1 C1 C2 5.7(4) . . . . ?
C9 N1 C1 C10 -175.7(3) . . . . ?
N1 C1 C2 C3 -11.6(4) . . . . ?
C10 C1 C2 C3 169.9(3) . . . . ?
C1 C2 C3 C4 -171.7(3) . . . . ?
C1 C2 C3 C8 3.5(4) . . . . ?
C2 C3 C4 C5 171.2(3) . . . . ?
C8 C3 C4 C5 -4.0(4) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C3 C4 C5 C11 -179.6(3) . . . . ?
C4 C5 C6 C7 3.2(4) . . . . ?
C11 C5 C6 C7 -179.5(3) . . . . ?
C4 C5 C6 C12 -174.7(3) . . . . ?
C11 C5 C6 C12 2.5(4) . . . . ?
C5 C6 C7 C8 2.3(4) . . . . ?
C12 C6 C7 C8 -179.8(2) . . . . ?
C5 C6 C7 C18 -171.8(2) . . . . ?
C12 C6 C7 C18 6.2(4) . . . . ?
C6 C7 C8 C3 -8.5(4) . . . . ?
C18 C7 C8 C3 165.2(2) . . . . ?
C6 C7 C8 C9 176.9(3) . . . . ?
C18 C7 C8 C9 -9.4(4) . . . . ?
C2 C3 C8 C7 -166.1(2) . . . . ?
C4 C3 C8 C7 9.3(4) . . . . ?
C2 C3 C8 C9 9.0(4) . . . . ?
C4 C3 C8 C9 -175.6(2) . . . . ?
C1 N1 C9 N3 -172.1(2) . . . . ?
C1 N1 C9 C8 8.2(4) . . . . ?
C17 N3 C9 N1 -11.6(4) . . . . ?
C13 N3 C9 N1 120.6(3) . . . . ?
C17 N3 C9 C8 168.1(2) . . . . ?
C13 N3 C9 C8 -59.7(3) . . . . ?
C7 C8 C9 N1 159.4(3) . . . . ?
C3 C8 C9 N1 -15.3(4) . . . . ?
C7 C8 C9 N3 -20.4(4) . . . . ?
C3 C8 C9 N3 164.9(2) . . . . ?
C9 N3 C13 C14 166.8(2) . . . . ?
C17 N3 C13 C14 -58.7(3) . . . . ?
N3 C13 C14 C15 55.4(3) . . . . ?
C13 C14 C15 C16 -53.0(3) . . . . ?
C14 C15 C16 C17 54.8(4) . . . . ?
C9 N3 C17 C16 -167.1(3) . . . . ?
C13 N3 C17 C16 58.5(3) . . . . ?
C15 C16 C17 N3 -57.4(4) . . . . ?
C25 C20 C21 C22 0.4(4) . . . . ?
C19 C20 C21 C22 -179.0(3) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C21 C22 C23 C26 179.2(3) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C26 C23 C24 C25 -179.0(2) . . . . ?
C23 C24 C25 C20 0.4(4) . . . . ?
C21 C20 C25 C24 -0.3(4) . . . . ?
C19 C20 C25 C24 179.0(3) . . . . ?
C22 C23 C26 C27 173.7(3) . . . . ?
C24 C23 C26 C27 -7.8(5) . . . . ?
C23 C26 C27 C28 -1.4(5) . . . . ?
C23 C26 C27 C29 175.6(3) . . . . ?
C30 O2 C29 O1 -3.8(4) . . . . ?
C30 O2 C29 C27 174.8(2) . . . . ?
C26 C27 C29 O1 2.3(4) . . . . ?
C28 C27 C29 O1 179.5(3) . . . . ?
C26 C27 C29 O2 -176.3(2) . . . . ?
C28 C27 C29 O2 0.9(4) . . . . ?
C29 O2 C30 C31 -179.9(3) . . . . ?
C40 N5 C32 C33 -4.5(4) . . . . ?
C40 N5 C32 C41 179.4(3) . . . . ?
N5 C32 C33 C34 7.0(4) . . . . ?
C41 C32 C33 C34 -177.1(3) . . . . ?
C32 C33 C34 C35 179.1(3) . . . . ?
C32 C33 C34 C39 0.0(4) . . . . ?
C33 C34 C35 C36 -175.7(2) . . . . ?
C39 C34 C35 C36 3.4(4) . . . . ?
C34 C35 C36 C37 4.4(4) . . . . ?
C34 C35 C36 C42 -177.7(2) . . . . ?
C35 C36 C37 C38 -5.7(4) . . . . ?
C42 C36 C37 C38 176.4(2) . . . . ?
C35 C36 C37 C43 172.5(2) . . . . ?
C42 C36 C37 C43 -5.4(4) . . . . ?
C36 C37 C38 C39 -1.0(4) . . . . ?
C43 C37 C38 C39 -179.1(2) . . . . ?
C36 C37 C38 C49 175.6(2) . . . . ?
C43 C37 C38 C49 -2.6(4) . . . . ?
C33 C34 C39 C38 169.1(2) . . . . ?
C35 C34 C39 C38 -10.0(4) . . . . ?
C33 C34 C39 C40 -8.7(4) . . . . ?
C35 C34 C39 C40 172.2(2) . . . . ?
C37 C38 C39 C34 8.7(4) . . . . ?
C49 C38 C39 C34 -167.4(2) . . . . ?
C37 C38 C39 C40 -173.7(3) . . . . ?
C49 C38 C39 C40 10.1(4) . . . . ?
C32 N5 C40 N7 175.0(2) . . . . ?
C32 N5 C40 C39 -5.2(4) . . . . ?
C48 N7 C40 N5 14.7(4) . . . . ?
C44 N7 C40 N5 -115.5(3) . . . . ?
C48 N7 C40 C39 -165.1(2) . . . . ?
C44 N7 C40 C39 64.7(3) . . . . ?
C34 C39 C40 N5 11.7(4) . . . . ?
C38 C39 C40 N5 -165.9(3) . . . . ?
C34 C39 C40 N7 -168.5(2) . . . . ?
C38 C39 C40 N7 13.9(4) . . . . ?
C40 N7 C44 C45 -169.4(2) . . . . ?
C48 N7 C44 C45 58.7(3) . . . . ?
N7 C44 C45 C46 -54.7(4) . . . . ?
C44 C45 C46 C47 52.7(4) . . . . ?
C45 C46 C47 C48 -55.2(4) . . . . ?
C40 N7 C48 C47 168.9(3) . . . . ?
C44 N7 C48 C47 -59.6(3) . . . . ?
C46 C47 C48 N7 58.4(4) . . . . ?
C37 C38 C49 C50 -1.6(13) . . . . ?
C39 C38 C49 C50 174.7(10) . . . . ?
C56 C51 C52 C53 1.2(4) . . . . ?
C50 C51 C52 C53 179.9(3) . . . . ?
C51 C52 C53 C54 0.6(4) . . . . ?
C52 C53 C54 C55 -2.0(4) . . . . ?
C52 C53 C54 C57 176.6(3) . . . . ?
C53 C54 C55 C56 1.6(4) . . . . ?
C57 C54 C55 C56 -176.8(2) . . . . ?
C54 C55 C56 C51 0.1(4) . . . . ?
C52 C51 C56 C55 -1.5(4) . . . . ?
C50 C51 C56 C55 179.8(2) . . . . ?
C55 C54 C57 C58 11.9(5) . . . . ?
C53 C54 C57 C58 -166.5(3) . . . . ?
C54 C57 C58 C59 -2.3(5) . . . . ?
C54 C57 C58 C60 178.3(3) . . . . ?
C61 O4 C60 O3 1.0(5) . . . . ?
C61 O4 C60 C58 -178.5(2) . . . . ?
C57 C58 C60 O3 -2.1(5) . . . . ?
C59 C58 C60 O3 178.4(3) . . . . ?
C57 C58 C60 O4 177.3(2) . . . . ?
C59 C58 C60 O4 -2.2(4) . . . . ?
C60 O4 C61 C62 -176.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10A O3 0.98 2.54 3.477(4) 158.8 4_666
C30 H30B N6 0.99 2.69 3.532(4) 142.5 3_566
C31 H31A N8 0.98 2.57 3.383(5) 140.9 2_445
C10 H10A O3 0.98 2.54 3.477(4) 158.8 4_666
C30 H30B N6 0.99 2.69 3.532(4) 142.5 3_566
C31 H31A N8 0.98 2.57 3.383(5) 140.9 2_445

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.043

_shelxl_version_number           2013-4

