# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_ddz21124
_database_code_depnum_ccdc_archive 'CCDC 2173593'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H48 N4 O2'
_chemical_formula_weight         953.10

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                   30.271(3)
_cell_length_b                   19.1087(18)
_cell_length_c                   9.0450(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.914(3)
_cell_angle_gamma                90
_cell_volume                     5212.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1932
_cell_measurement_theta_min      4.998
_cell_measurement_theta_max      49.774

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5276
_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            23606
_diffrn_reflns_av_unetI/netI     0.1819
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.499
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             9146
_reflns_number_gt                3007
_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)+(0.0666P)²+0.9597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9146
_refine_ls_number_parameters     659
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2503
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2425
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.010
_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
O1 O 0.37884(14) 0.05186(18) -0.2036(4) 0.0673(11) Uani 1 1 d . . . . .
N1 N 0.44829(17) 0.3258(2) 0.0564(6) 0.0811(17) Uani 1 1 d . . . . .
N2 N 0.31431(18) 0.3259(2) 0.0302(6) 0.0781(16) Uani 1 1 d . . . . .
C1 C 0.45500(18) 0.0309(3) -0.1815(7) 0.081(2) Uani 1 1 d . . . . .
H1A H 0.4454 -0.0169 -0.1826 0.121 Uiso 1 1 calc R U . . .
H1B H 0.4799 0.0365 -0.1093 0.121 Uiso 1 1 calc R U . . .
H1C H 0.4635 0.0435 -0.2778 0.121 Uiso 1 1 calc R U . . .
C2 C 0.4179(2) 0.0774(3) -0.1421(6) 0.0607(16) Uani 1 1 d . . . . .
C3 C 0.42066(19) 0.1366(3) -0.0606(6) 0.0555(15) Uani 1 1 d . . . . .
C4 C 0.38043(19) 0.1755(3) -0.0407(5) 0.0527(15) Uani 1 1 d . . . . .
C5 C 0.33949(19) 0.1371(3) -0.0794(5) 0.0536(15) Uani 1 1 d . . . . .
C6 C 0.3401(2) 0.0786(3) -0.1606(6) 0.0619(16) Uani 1 1 d . . . . .
C7 C 0.30223(17) 0.0339(3) -0.2178(6) 0.0696(17) Uani 1 1 d . . . . .
H7A H 0.2924 0.0479 -0.3172 0.104 Uiso 1 1 calc R U . . .
H7B H 0.2783 0.0392 -0.1555 0.104 Uiso 1 1 calc R U . . .
H7C H 0.3115 -0.0142 -0.2177 0.104 Uiso 1 1 calc R U . . .
C8 C 0.38067(19) 0.2441(3) 0.0079(6) 0.0542(15) Uani 1 1 d . . . . .
C9 C 0.4200(2) 0.2858(3) 0.0341(6) 0.0580(16) Uani 1 1 d . . . . .
C10 C 0.3422(2) 0.2859(3) 0.0203(6) 0.0620(17) Uani 1 1 d . . . . .
C11 C 0.46491(19) 0.1566(3) 0.0121(6) 0.0541(15) Uani 1 1 d . . . . .
C12 C 0.47292(18) 0.1513(3) 0.1652(6) 0.0587(15) Uani 1 1 d . . . . .
H12 H 0.4497 0.1407 0.2226 0.070 Uiso 1 1 calc R U . . .
C13 C 0.5148(2) 0.1616(3) 0.2324(6) 0.0631(17) Uani 1 1 d . . . . .
H13 H 0.5196 0.1566 0.3348 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5503(2) 0.1791(3) 0.1523(7) 0.0594(16) Uani 1 1 d . . . . .
C15 C 0.54176(19) 0.1871(3) 0.0003(6) 0.0612(16) Uani 1 1 d . . . . .
H15 H 0.5647 0.1997 -0.0566 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4997(2) 0.1766(3) -0.0678(6) 0.0640(17) Uani 1 1 d . . . . .
H16 H 0.4946 0.1833 -0.1697 0.077 Uiso 1 1 calc R U . . .
C17 C 0.59738(19) 0.1845(3) 0.2237(6) 0.0526(15) Uani 1 1 d . . . . .
C18 C 0.6114(2) 0.1399(3) 0.3363(7) 0.0793(19) Uani 1 1 d . . . . .
H18 H 0.5917 0.1073 0.3698 0.095 Uiso 1 1 calc R U . . .
C19 C 0.6543(3) 0.1427(4) 0.4010(8) 0.091(2) Uani 1 1 d . . . . .
H19 H 0.6635 0.1127 0.4784 0.110 Uiso 1 1 calc R U . . .
C20 C 0.6832(2) 0.1905(4) 0.3494(9) 0.095(2) Uani 1 1 d . . . . .
H20 H 0.7123 0.1927 0.3913 0.114 Uiso 1 1 calc R U . . .
C21 C 0.6691(2) 0.2349(4) 0.2359(8) 0.090(2) Uani 1 1 d . . . . .
H21 H 0.6885 0.2672 0.1998 0.108 Uiso 1 1 calc R U . . .
C22 C 0.6249(2) 0.2309(3) 0.1753(7) 0.0777(19) Uani 1 1 d . . . . .
H22 H 0.6149 0.2616 0.0998 0.093 Uiso 1 1 calc R U . . .
C23 C 0.29634(19) 0.1582(2) -0.0239(6) 0.0524(15) Uani 1 1 d . . . . .
C24 C 0.2600(2) 0.1772(3) -0.1199(6) 0.0642(16) Uani 1 1 d . . . . .
H24 H 0.2631 0.1817 -0.2209 0.077 Uiso 1 1 calc R U . . .
C25 C 0.2196(2) 0.1893(3) -0.0666(7) 0.0662(17) Uani 1 1 d . . . . .
H25 H 0.1957 0.2020 -0.1327 0.079 Uiso 1 1 calc R U . . .
C26 C 0.21326(19) 0.1833(3) 0.0840(7) 0.0588(15) Uani 1 1 d . . . . .
C27 C 0.2504(2) 0.1671(2) 0.1794(6) 0.0575(16) Uani 1 1 d . . . . .
H27 H 0.2477 0.1642 0.2809 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2911(2) 0.1553(2) 0.1266(6) 0.0572(16) Uani 1 1 d . . . . .
H28 H 0.3154 0.1452 0.1931 0.069 Uiso 1 1 calc R U . . .
C29 C 0.16812(11) 0.1906(2) 0.1374(5) 0.0768(15) Uani 1 1 d G U . . .
C30 C 0.15194(14) 0.14069(19) 0.2306(5) 0.0938(16) Uani 1 1 d G U . . .
H30 H 0.1694 0.1025 0.2616 0.113 Uiso 1 1 calc R U . . .
C31 C 0.10964(16) 0.1478(2) 0.2776(4) 0.1058(17) Uani 1 1 d G U . . .
H31 H 0.0988 0.1144 0.3400 0.127 Uiso 1 1 calc R U . . .
C32 C 0.08351(11) 0.2048(3) 0.2313(5) 0.1072(17) Uani 1 1 d G U . . .
H32 H 0.0552 0.2096 0.2627 0.129 Uiso 1 1 calc R U . . .
C33 C 0.09968(14) 0.2548(2) 0.1380(5) 0.0995(16) Uani 1 1 d G U . . .
H33 H 0.0822 0.2929 0.1071 0.119 Uiso 1 1 calc R U . . .
C34 C 0.14199(15) 0.2477(2) 0.0911(4) 0.0886(15) Uani 1 1 d G U . . .
H34 H 0.1528 0.2811 0.0287 0.106 Uiso 1 1 calc R U . . .
O2 O 0.88224(17) 0.3373(2) 0.7602(4) 0.0815(13) Uani 1 1 d . . . . .
N3 N 0.9227(2) 0.3193(3) 0.1313(7) 0.104(2) Uani 1 1 d . . . . .
N4 N 0.7874(2) 0.3234(3) 0.1584(6) 0.110(2) Uani 1 1 d . . . . .
C35 C 0.9592(2) 0.3439(3) 0.7835(6) 0.085(2) Uani 1 1 d . . . . .
H35A H 0.9534 0.3594 0.8809 0.128 Uiso 1 1 calc R U . . .
H35B H 0.9819 0.3726 0.7468 0.128 Uiso 1 1 calc R U . . .
H35C H 0.9689 0.2961 0.7880 0.128 Uiso 1 1 calc R U . . .
C36 C 0.9180(2) 0.3497(3) 0.6822(7) 0.0686(17) Uani 1 1 d . . . . .
C37 C 0.9131(2) 0.3623(3) 0.5351(7) 0.0636(16) Uani 1 1 d . . . . .
C38 C 0.8695(2) 0.3584(3) 0.4603(7) 0.0639(17) Uani 1 1 d . . . . .
C39 C 0.8325(2) 0.3659(3) 0.5519(7) 0.0671(17) Uani 1 1 d . . . . .
C40 C 0.8404(2) 0.3523(3) 0.6982(7) 0.0727(18) Uani 1 1 d . . . . .
C41 C 0.8078(2) 0.3519(4) 0.8130(7) 0.101(2) Uani 1 1 d . . . . .
H41A H 0.7969 0.3053 0.8243 0.151 Uiso 1 1 calc R U . . .
H41B H 0.7836 0.3825 0.7827 0.151 Uiso 1 1 calc R U . . .
H41C H 0.8221 0.3678 0.9059 0.151 Uiso 1 1 calc R U . . .
C42 C 0.8622(2) 0.3473(3) 0.3091(7) 0.0707(18) Uani 1 1 d . . . . .
C43 C 0.8976(3) 0.3322(3) 0.2141(8) 0.078(2) Uani 1 1 d . . . . .
C44 C 0.8195(3) 0.3363(4) 0.2300(7) 0.087(2) Uani 1 1 d . . . . .
C45 C 0.9527(2) 0.3820(3) 0.4588(6) 0.0648(17) Uani 1 1 d . . . . .
C46 C 0.9897(2) 0.3391(3) 0.4601(6) 0.0733(19) Uani 1 1 d . . . . .
H46 H 0.9897 0.2959 0.5075 0.088 Uiso 1 1 calc R U . . .
C47 C 1.0267(2) 0.3600(3) 0.3916(7) 0.080(2) Uani 1 1 d . . . . .
H47 H 1.0515 0.3310 0.3957 0.096 Uiso 1 1 calc R U . . .
C48 C 1.0275(2) 0.4234(3) 0.3169(6) 0.0675(17) Uani 1 1 d . . . . .
C49 C 0.9901(2) 0.4653(3) 0.3150(7) 0.0708(18) Uani 1 1 d . . . . .
H49 H 0.9897 0.5079 0.2654 0.085 Uiso 1 1 calc R U . . .
C50 C 0.9536(2) 0.4452(3) 0.3848(6) 0.0674(17) Uani 1 1 d . . . . .
H50 H 0.9291 0.4747 0.3823 0.081 Uiso 1 1 calc R U . . .
C51 C 1.0681(2) 0.4452(3) 0.2429(8) 0.0690(18) Uani 1 1 d . . . . .
C52 C 1.1097(3) 0.4297(4) 0.3097(9) 0.103(2) Uani 1 1 d . . . . .
H52 H 1.1123 0.4064 0.4002 0.124 Uiso 1 1 calc R U . . .
C53 C 1.1478(3) 0.4486(5) 0.2437(12) 0.124(3) Uani 1 1 d . . . . .
H53 H 1.1756 0.4385 0.2901 0.149 Uiso 1 1 calc R U . . .
C54 C 1.1437(3) 0.4826(4) 0.1080(13) 0.129(3) Uani 1 1 d . . . . .
H54 H 1.1687 0.4946 0.0608 0.154 Uiso 1 1 calc R U . . .
C55 C 1.1018(3) 0.4984(4) 0.0439(9) 0.114(3) Uani 1 1 d . . . . .
H55 H 1.0984 0.5225 -0.0457 0.137 Uiso 1 1 calc R U . . .
C56 C 1.0642(3) 0.4779(4) 0.1151(9) 0.095(2) Uani 1 1 d . . . . .
H56 H 1.0360 0.4878 0.0706 0.114 Uiso 1 1 calc R U . . .
C57 C 0.7882(2) 0.3893(3) 0.4883(6) 0.0630(16) Uani 1 1 d . . . . .
C58 C 0.7497(2) 0.3504(3) 0.4983(6) 0.0740(18) Uani 1 1 d . . . . .
H58 H 0.7513 0.3071 0.5452 0.089 Uiso 1 1 calc R U . . .
C59 C 0.7095(2) 0.3751(3) 0.4402(6) 0.0743(18) Uani 1 1 d . . . . .
H59 H 0.6841 0.3490 0.4517 0.089 Uiso 1 1 calc R U . . .
C60 C 0.7058(2) 0.4388(3) 0.3636(6) 0.0677(17) Uani 1 1 d . . . . .
C61 C 0.7446(2) 0.4774(3) 0.3568(7) 0.0762(19) Uani 1 1 d . . . . .
H61 H 0.7432 0.5207 0.3097 0.091 Uiso 1 1 calc R U . . .
C62 C 0.7845(2) 0.4533(3) 0.4175(7) 0.0726(18) Uani 1 1 d . . . . .
H62 H 0.8098 0.4805 0.4110 0.087 Uiso 1 1 calc R U . . .
C63 C 0.6623(2) 0.4631(3) 0.2962(8) 0.0724(18) Uani 1 1 d . . . . .
C64 C 0.6235(3) 0.4439(4) 0.3517(9) 0.103(2) Uani 1 1 d . . . . .
H64 H 0.6247 0.4164 0.4369 0.124 Uiso 1 1 calc R U . . .
C65 C 0.5826(3) 0.4639(5) 0.2855(11) 0.138(3) Uani 1 1 d . . . . .
H65 H 0.5567 0.4495 0.3248 0.165 Uiso 1 1 calc R U . . .
C66 C 0.5807(3) 0.5054(4) 0.1604(11) 0.114(3) Uani 1 1 d . . . . .
H66 H 0.5534 0.5188 0.1142 0.137 Uiso 1 1 calc R U . . .
C67 C 0.6182(3) 0.5267(3) 0.1051(8) 0.090(2) Uani 1 1 d . . . . .
H67 H 0.6169 0.5558 0.0223 0.108 Uiso 1 1 calc R U . . .
C68 C 0.6588(2) 0.5054(3) 0.1717(8) 0.086(2) Uani 1 1 d . . . . .
H68 H 0.6845 0.5200 0.1315 0.104 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 C2 1.354(6) . ?
O1 C6 1.365(6) . ?
N1 C9 1.153(6) . ?
N2 C10 1.147(6) . ?
C1 C2 1.497(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.349(6) . ?
C3 C4 1.452(7) . ?
C3 C11 1.491(7) . ?
C4 C8 1.382(6) . ?
C4 C5 1.457(7) . ?
C5 C6 1.339(7) . ?
C5 C23 1.495(7) . ?
C6 C7 1.487(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.425(8) . ?
C8 C9 1.434(7) . ?
C11 C16 1.381(7) . ?
C11 C12 1.389(7) . ?
C12 C13 1.372(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(7) . ?
C14 C17 1.518(7) . ?
C15 C16 1.381(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.318(7) . ?
C17 C18 1.367(7) . ?
C18 C19 1.379(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.405(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.385(7) . ?
C23 C24 1.389(7) . ?
C24 C25 1.373(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(7) . ?
C26 C29 1.494(6) . ?
C27 C28 1.376(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
O2 C36 1.362(7) . ?
O2 C40 1.370(7) . ?
N3 C43 1.139(8) . ?
N4 C44 1.147(8) . ?
C35 C36 1.487(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.348(7) . ?
C37 C38 1.433(7) . ?
C37 C45 1.482(7) . ?
C38 C42 1.382(7) . ?
C38 C39 1.455(7) . ?
C39 C40 1.350(7) . ?
C39 C57 1.482(7) . ?
C40 C41 1.493(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C44 1.438(9) . ?
C42 C43 1.459(9) . ?
C45 C50 1.383(7) . ?
C45 C46 1.389(7) . ?
C46 C47 1.384(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.385(7) . ?
C48 C51 1.508(8) . ?
C49 C50 1.374(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.310(8) . ?
C51 C52 1.381(8) . ?
C52 C53 1.388(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.385(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.382(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.411(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.381(7) . ?
C57 C58 1.391(7) . ?
C58 C59 1.368(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.400(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.394(7) . ?
C60 C63 1.478(8) . ?
C61 C62 1.365(7) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.365(8) . ?
C63 C68 1.383(8) . ?
C64 C65 1.383(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.380(10) . ?
C65 H65 0.9300 . ?
C66 C67 1.342(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.381(8) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C6 119.3(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 122.5(5) . . ?
C3 C2 C1 127.9(5) . . ?
O1 C2 C1 109.6(5) . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 C11 117.8(5) . . ?
C4 C3 C11 123.1(5) . . ?
C8 C4 C3 123.0(5) . . ?
C8 C4 C5 122.4(5) . . ?
C3 C4 C5 114.6(5) . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 C23 117.6(5) . . ?
C4 C5 C23 122.2(5) . . ?
C5 C6 O1 121.4(5) . . ?
C5 C6 C7 128.6(6) . . ?
O1 C6 C7 110.0(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C10 125.1(5) . . ?
C4 C8 C9 124.1(5) . . ?
C10 C8 C9 110.4(5) . . ?
N1 C9 C8 172.0(6) . . ?
N2 C10 C8 172.3(6) . . ?
C16 C11 C12 117.8(5) . . ?
C16 C11 C3 122.5(5) . . ?
C12 C11 C3 119.6(6) . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 122.1(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 117.3(5) . . ?
C15 C14 C17 120.2(6) . . ?
C13 C14 C17 122.4(5) . . ?
C16 C15 C14 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C11 C16 C15 121.5(5) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C22 C17 C18 120.2(6) . . ?
C22 C17 C14 120.1(5) . . ?
C18 C17 C14 119.7(6) . . ?
C17 C18 C19 120.8(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 118.9(7) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C17 C22 C21 121.0(6) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C28 C23 C24 118.3(6) . . ?
C28 C23 C5 119.7(5) . . ?
C24 C23 C5 121.9(5) . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 122.0(6) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 116.8(6) . . ?
C27 C26 C29 122.2(5) . . ?
C25 C26 C29 120.9(5) . . ?
C28 C27 C26 121.4(5) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C23 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C26 120.7(4) . . ?
C34 C29 C26 119.3(4) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C36 O2 C40 119.9(5) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 O2 121.1(6) . . ?
C37 C36 C35 129.6(7) . . ?
O2 C36 C35 109.3(5) . . ?
C36 C37 C38 118.5(6) . . ?
C36 C37 C45 118.6(6) . . ?
C38 C37 C45 122.9(6) . . ?
C42 C38 C37 122.5(7) . . ?
C42 C38 C39 120.9(6) . . ?
C37 C38 C39 116.6(5) . . ?
C40 C39 C38 117.3(6) . . ?
C40 C39 C57 121.2(6) . . ?
C38 C39 C57 121.5(5) . . ?
C39 C40 O2 121.5(6) . . ?
C39 C40 C41 127.6(7) . . ?
O2 C40 C41 110.9(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 C44 125.0(7) . . ?
C38 C42 C43 123.4(6) . . ?
C44 C42 C43 110.6(6) . . ?
N3 C43 C42 174.6(8) . . ?
N4 C44 C42 173.6(8) . . ?
C50 C45 C46 118.0(6) . . ?
C50 C45 C37 119.9(6) . . ?
C46 C45 C37 122.1(6) . . ?
C47 C46 C45 120.7(6) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 121.2(6) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C49 C48 C47 117.5(6) . . ?
C49 C48 C51 122.1(6) . . ?
C47 C48 C51 120.3(6) . . ?
C50 C49 C48 121.4(6) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C45 121.2(6) . . ?
C49 C50 H50 119.4 . . ?
C45 C50 H50 119.4 . . ?
C56 C51 C52 119.9(8) . . ?
C56 C51 C48 120.4(7) . . ?
C52 C51 C48 119.6(7) . . ?
C51 C52 C53 121.0(8) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 119.2(9) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C55 C54 C53 118.9(9) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 119.7(8) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 121.3(7) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C62 C57 C58 118.0(6) . . ?
C62 C57 C39 118.8(6) . . ?
C58 C57 C39 123.3(5) . . ?
C59 C58 C57 120.9(6) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C58 C59 C60 121.4(6) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 116.7(6) . . ?
C61 C60 C63 122.7(6) . . ?
C59 C60 C63 120.6(6) . . ?
C62 C61 C60 121.6(6) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C61 C62 C57 121.3(6) . . ?
C61 C62 H62 119.4 . . ?
C57 C62 H62 119.4 . . ?
C64 C63 C68 116.7(7) . . ?
C64 C63 C60 121.8(7) . . ?
C68 C63 C60 121.5(7) . . ?
C63 C64 C65 122.2(7) . . ?
C63 C64 H64 118.9 . . ?
C65 C64 H64 118.9 . . ?
C66 C65 C64 119.1(8) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C67 C66 C65 120.2(8) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 119.8(7) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C63 122.0(7) . . ?
C67 C68 H68 119.0 . . ?
C63 C68 H68 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 O1 C2 C3 -12.5(8) . . . . ?
C6 O1 C2 C1 168.3(5) . . . . ?
O1 C2 C3 C4 -1.6(8) . . . . ?
C1 C2 C3 C4 177.4(5) . . . . ?
O1 C2 C3 C11 175.1(5) . . . . ?
C1 C2 C3 C11 -5.9(9) . . . . ?
C2 C3 C4 C8 -163.5(5) . . . . ?
C11 C3 C4 C8 20.1(8) . . . . ?
C2 C3 C4 C5 15.1(7) . . . . ?
C11 C3 C4 C5 -161.3(5) . . . . ?
C8 C4 C5 C6 162.8(5) . . . . ?
C3 C4 C5 C6 -15.9(7) . . . . ?
C8 C4 C5 C23 -21.0(7) . . . . ?
C3 C4 C5 C23 160.4(5) . . . . ?
C4 C5 C6 O1 2.8(8) . . . . ?
C23 C5 C6 O1 -173.6(5) . . . . ?
C4 C5 C6 C7 -176.8(5) . . . . ?
C23 C5 C6 C7 6.8(8) . . . . ?
C2 O1 C6 C5 11.8(8) . . . . ?
C2 O1 C6 C7 -168.5(4) . . . . ?
C3 C4 C8 C10 175.9(5) . . . . ?
C5 C4 C8 C10 -2.7(8) . . . . ?
C3 C4 C8 C9 4.5(8) . . . . ?
C5 C4 C8 C9 -174.1(5) . . . . ?
C2 C3 C11 C16 67.1(7) . . . . ?
C4 C3 C11 C16 -116.4(6) . . . . ?
C2 C3 C11 C12 -109.0(6) . . . . ?
C4 C3 C11 C12 67.5(7) . . . . ?
C16 C11 C12 C13 -3.9(7) . . . . ?
C3 C11 C12 C13 172.4(5) . . . . ?
C11 C12 C13 C14 1.5(8) . . . . ?
C12 C13 C14 C15 1.1(8) . . . . ?
C12 C13 C14 C17 -174.7(5) . . . . ?
C13 C14 C15 C16 -1.2(8) . . . . ?
C17 C14 C15 C16 174.6(5) . . . . ?
C12 C11 C16 C15 3.8(8) . . . . ?
C3 C11 C16 C15 -172.4(5) . . . . ?
C14 C15 C16 C11 -1.3(8) . . . . ?
C15 C14 C17 C22 38.1(8) . . . . ?
C13 C14 C17 C22 -146.2(6) . . . . ?
C15 C14 C17 C18 -140.5(5) . . . . ?
C13 C14 C17 C18 35.2(8) . . . . ?
C22 C17 C18 C19 0.0(9) . . . . ?
C14 C17 C18 C19 178.6(5) . . . . ?
C17 C18 C19 C20 -0.8(10) . . . . ?
C18 C19 C20 C21 0.6(11) . . . . ?
C19 C20 C21 C22 0.5(10) . . . . ?
C18 C17 C22 C21 1.1(9) . . . . ?
C14 C17 C22 C21 -177.5(5) . . . . ?
C20 C21 C22 C17 -1.4(10) . . . . ?
C6 C5 C23 C28 111.6(6) . . . . ?
C4 C5 C23 C28 -64.7(7) . . . . ?
C6 C5 C23 C24 -64.6(7) . . . . ?
C4 C5 C23 C24 119.0(5) . . . . ?
C28 C23 C24 C25 -3.0(8) . . . . ?
C5 C23 C24 C25 173.2(5) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C24 C25 C26 C27 2.6(8) . . . . ?
C24 C25 C26 C29 -174.6(5) . . . . ?
C25 C26 C27 C28 -2.2(7) . . . . ?
C29 C26 C27 C28 175.0(4) . . . . ?
C26 C27 C28 C23 -0.9(8) . . . . ?
C24 C23 C28 C27 3.5(7) . . . . ?
C5 C23 C28 C27 -172.9(5) . . . . ?
C27 C26 C29 C30 -47.3(6) . . . . ?
C25 C26 C29 C30 129.7(4) . . . . ?
C27 C26 C29 C34 133.6(4) . . . . ?
C25 C26 C29 C34 -49.4(6) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C26 C29 C30 C31 -179.1(4) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C26 C29 C34 C33 179.1(4) . . . . ?
C40 O2 C36 C37 -14.2(8) . . . . ?
C40 O2 C36 C35 167.8(5) . . . . ?
O2 C36 C37 C38 -3.6(8) . . . . ?
C35 C36 C37 C38 174.0(5) . . . . ?
O2 C36 C37 C45 174.2(5) . . . . ?
C35 C36 C37 C45 -8.2(9) . . . . ?
C36 C37 C38 C42 -158.0(5) . . . . ?
C45 C37 C38 C42 24.3(8) . . . . ?
C36 C37 C38 C39 21.1(8) . . . . ?
C45 C37 C38 C39 -156.5(5) . . . . ?
C42 C38 C39 C40 157.5(5) . . . . ?
C37 C38 C39 C40 -21.7(7) . . . . ?
C42 C38 C39 C57 -24.1(8) . . . . ?
C37 C38 C39 C57 156.7(5) . . . . ?
C38 C39 C40 O2 4.8(8) . . . . ?
C57 C39 C40 O2 -173.5(5) . . . . ?
C38 C39 C40 C41 -176.0(5) . . . . ?
C57 C39 C40 C41 5.6(9) . . . . ?
C36 O2 C40 C39 13.4(8) . . . . ?
C36 O2 C40 C41 -165.9(5) . . . . ?
C37 C38 C42 C44 173.7(6) . . . . ?
C39 C38 C42 C44 -5.4(9) . . . . ?
C37 C38 C42 C43 5.8(9) . . . . ?
C39 C38 C42 C43 -173.4(5) . . . . ?
C36 C37 C45 C50 -120.8(6) . . . . ?
C38 C37 C45 C50 56.9(8) . . . . ?
C36 C37 C45 C46 58.4(8) . . . . ?
C38 C37 C45 C46 -123.9(6) . . . . ?
C50 C45 C46 C47 1.3(8) . . . . ?
C37 C45 C46 C47 -178.0(5) . . . . ?
C45 C46 C47 C48 -1.6(9) . . . . ?
C46 C47 C48 C49 0.8(9) . . . . ?
C46 C47 C48 C51 -179.9(6) . . . . ?
C47 C48 C49 C50 0.2(9) . . . . ?
C51 C48 C49 C50 -179.0(6) . . . . ?
C48 C49 C50 C45 -0.5(9) . . . . ?
C46 C45 C50 C49 -0.2(8) . . . . ?
C37 C45 C50 C49 179.1(5) . . . . ?
C49 C48 C51 C56 -38.8(9) . . . . ?
C47 C48 C51 C56 141.9(6) . . . . ?
C49 C48 C51 C52 141.9(6) . . . . ?
C47 C48 C51 C52 -37.4(9) . . . . ?
C56 C51 C52 C53 0.2(11) . . . . ?
C48 C51 C52 C53 179.5(6) . . . . ?
C51 C52 C53 C54 -0.8(12) . . . . ?
C52 C53 C54 C55 1.7(13) . . . . ?
C53 C54 C55 C56 -1.9(13) . . . . ?
C52 C51 C56 C55 -0.4(11) . . . . ?
C48 C51 C56 C55 -179.8(6) . . . . ?
C54 C55 C56 C51 1.3(12) . . . . ?
C40 C39 C57 C62 120.1(6) . . . . ?
C38 C39 C57 C62 -58.2(7) . . . . ?
C40 C39 C57 C58 -58.8(8) . . . . ?
C38 C39 C57 C58 122.9(6) . . . . ?
C62 C57 C58 C59 -0.2(9) . . . . ?
C39 C57 C58 C59 178.7(5) . . . . ?
C57 C58 C59 C60 2.5(9) . . . . ?
C58 C59 C60 C61 -3.4(9) . . . . ?
C58 C59 C60 C63 177.5(6) . . . . ?
C59 C60 C61 C62 2.1(9) . . . . ?
C63 C60 C61 C62 -178.8(6) . . . . ?
C60 C61 C62 C57 0.1(10) . . . . ?
C58 C57 C62 C61 -1.1(9) . . . . ?
C39 C57 C62 C61 179.9(6) . . . . ?
C61 C60 C63 C64 -151.5(7) . . . . ?
C59 C60 C63 C64 27.6(9) . . . . ?
C61 C60 C63 C68 29.9(9) . . . . ?
C59 C60 C63 C68 -151.0(6) . . . . ?
C68 C63 C64 C65 1.6(11) . . . . ?
C60 C63 C64 C65 -177.1(7) . . . . ?
C63 C64 C65 C66 -0.9(13) . . . . ?
C64 C65 C66 C67 -0.8(13) . . . . ?
C65 C66 C67 C68 1.7(12) . . . . ?
C66 C67 C68 C63 -0.9(11) . . . . ?
C64 C63 C68 C67 -0.7(9) . . . . ?
C60 C63 C68 C67 178.0(6) . . . . ?

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
C35 H35A N3 0.96 2.63 3.455(9) 143.6 1_556
C35 H35A N3 0.96 2.63 3.455(9) 143.6 1_556
C35 H35A N3 0.96 2.63 3.455(9) 143.6 1_556
C35 H35A N3 0.96 2.63 3.455(9) 143.6 1_556
C35 H35A N3 0.96 2.63 3.455(9) 143.6 1_556
C35 H35A N3 0.96 2.63 3.455(9) 143.6 1_556
C35 H35A N3 0.96 2.63 3.455(9) 143.6 1_556

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.048

_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_ddz21105_0m
_database_code_depnum_ccdc_archive 'CCDC 2173595'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 N4'
_chemical_formula_weight         672.84

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'

_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                   18.9851(13)
_cell_length_b                   9.8420(7)
_cell_length_c                   19.9967(16)
_cell_angle_alpha                90
_cell_angle_beta                 107.793(2)
_cell_angle_gamma                90
_cell_volume                     3557.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    3886
_cell_measurement_theta_min      4.712
_cell_measurement_theta_max      51.797

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4504
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(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            16646
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6568
_reflns_number_gt                4244
_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)+(0.0473P)²+0.8025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0157(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6568
_refine_ls_number_parameters     480
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.26097(11) 0.4877(2) 0.52957(11) 0.0406(5) Uani 1 1 d . . . . .
N2 N 0.47486(11) 0.19436(19) 0.56686(10) 0.0370(5) Uani 1 1 d . . . . .
N3 N 0.31026(13) 0.3707(2) 0.63710(12) 0.0496(6) Uani 1 1 d D . . . .
N4 N 0.42110(12) 0.2073(2) 0.65363(11) 0.0400(5) Uani 1 1 d D . . . .
C1 C 0.31117(13) 0.3984(2) 0.57366(13) 0.0372(6) Uani 1 1 d . . . . .
C2 C 0.36663(13) 0.3379(2) 0.54622(12) 0.0318(5) Uani 1 1 d . . . . .
C3 C 0.42090(13) 0.2467(2) 0.58847(12) 0.0332(6) Uani 1 1 d . . . . .
C4 C 0.47762(13) 0.2262(2) 0.50232(13) 0.0358(6) Uani 1 1 d . . . . .
C5 C 0.42671(12) 0.3097(2) 0.45558(12) 0.0315(5) Uani 1 1 d . . . . .
C6 C 0.36953(12) 0.3690(2) 0.47788(12) 0.0304(5) Uani 1 1 d . . . . .
C7 C 0.31416(13) 0.4633(2) 0.43569(12) 0.0349(6) Uani 1 1 d . . . . .
C8 C 0.26348(14) 0.5205(3) 0.46264(13) 0.0401(6) Uani 1 1 d . . . . .
C9 C 0.20819(16) 0.6237(3) 0.42270(15) 0.0596(8) Uani 1 1 d . . . . .
H9A H 0.1590 0.5843 0.4093 0.089 Uiso 1 1 calc R U . . .
H9B H 0.2203 0.6509 0.3809 0.089 Uiso 1 1 calc R U . . .
H9C H 0.2096 0.7026 0.4522 0.089 Uiso 1 1 calc R U . . .
C10 C 0.54167(15) 0.1613(3) 0.48469(14) 0.0502(7) Uani 1 1 d . . . . .
H10A H 0.5783 0.2301 0.4847 0.075 Uiso 1 1 calc R U . . .
H10B H 0.5241 0.1197 0.4386 0.075 Uiso 1 1 calc R U . . .
H10C H 0.5638 0.0924 0.5194 0.075 Uiso 1 1 calc R U . . .
C11 C 0.20544(14) 0.5492(3) 0.55765(14) 0.0493(7) Uani 1 1 d . . . . .
H11A H 0.1850 0.4785 0.5809 0.059 Uiso 1 1 calc R U . . .
H11B H 0.1649 0.5848 0.5185 0.059 Uiso 1 1 calc R U . . .
C12 C 0.23576(14) 0.6632(3) 0.60955(14) 0.0457(7) Uani 1 1 d . . . . .
C13 C 0.29432(17) 0.7422(3) 0.60661(16) 0.0618(8) Uani 1 1 d . . . . .
H13 H 0.3185 0.7225 0.5732 0.074 Uiso 1 1 calc R U . . .
C14 C 0.3182(2) 0.8503(3) 0.65204(17) 0.0716(9) Uani 1 1 d . . . . .
H14 H 0.3584 0.9035 0.6494 0.086 Uiso 1 1 calc R U . . .
C15 C 0.2834(2) 0.8798(4) 0.70073(19) 0.0851(11) Uani 1 1 d . . . . .
H15 H 0.2988 0.9541 0.7312 0.102 Uiso 1 1 calc R U . . .
C16 C 0.2257(2) 0.8002(5) 0.7046(2) 0.0921(13) Uani 1 1 d . . . . .
H16 H 0.2017 0.8199 0.7382 0.111 Uiso 1 1 calc R U . . .
C17 C 0.20241(17) 0.6919(4) 0.66002(16) 0.0675(9) Uani 1 1 d . . . . .
H17 H 0.1634 0.6370 0.6640 0.081 Uiso 1 1 calc R U . . .
C18 C 0.47967(14) 0.1238(2) 0.69784(13) 0.0420(6) Uani 1 1 d . . . . .
H18A H 0.5274 0.1564 0.6949 0.050 Uiso 1 1 calc R U . . .
H18B H 0.4731 0.0300 0.6806 0.050 Uiso 1 1 calc R U . . .
C19 C 0.48045(13) 0.1262(2) 0.77305(13) 0.0371(6) Uani 1 1 d . . . . .
C20 C 0.48038(15) 0.2473(3) 0.80825(14) 0.0468(7) Uani 1 1 d . . . . .
H20 H 0.4766 0.3300 0.7838 0.056 Uiso 1 1 calc R U . . .
C21 C 0.48581(16) 0.2484(3) 0.87849(15) 0.0553(8) Uani 1 1 d . . . . .
H21 H 0.4856 0.3317 0.9015 0.066 Uiso 1 1 calc R U . . .
C22 C 0.49157(16) 0.1283(3) 0.91551(15) 0.0560(8) Uani 1 1 d . . . . .
H22 H 0.4964 0.1292 0.9637 0.067 Uiso 1 1 calc R U . . .
C23 C 0.49013(17) 0.0077(3) 0.88079(15) 0.0579(8) Uani 1 1 d . . . . .
H23 H 0.4929 -0.0748 0.9052 0.069 Uiso 1 1 calc R U . . .
C24 C 0.48459(16) 0.0063(3) 0.81034(14) 0.0490(7) Uani 1 1 d . . . . .
H24 H 0.4836 -0.0773 0.7873 0.059 Uiso 1 1 calc R U . . .
C25 C 0.30655(13) 0.4940(2) 0.36034(13) 0.0349(6) Uani 1 1 d . . . . .
C26 C 0.25229(14) 0.4276(3) 0.30801(13) 0.0446(7) Uani 1 1 d . . . . .
H26 H 0.2213 0.3647 0.3206 0.054 Uiso 1 1 calc R U . . .
C27 C 0.24283(14) 0.4520(3) 0.23792(14) 0.0447(7) Uani 1 1 d . . . . .
H27 H 0.2054 0.4053 0.2039 0.054 Uiso 1 1 calc R U . . .
C28 C 0.28683(13) 0.5430(2) 0.21617(13) 0.0365(6) Uani 1 1 d . . . . .
C29 C 0.34038(14) 0.6122(2) 0.26906(13) 0.0405(6) Uani 1 1 d . . . . .
H29 H 0.3710 0.6759 0.2564 0.049 Uiso 1 1 calc R U . . .
C30 C 0.34942(14) 0.5891(2) 0.33937(13) 0.0400(6) Uani 1 1 d . . . . .
H30 H 0.3852 0.6388 0.3735 0.048 Uiso 1 1 calc R U . . .
C31 C 0.27804(13) 0.5641(2) 0.13842(13) 0.0352(6) Uani 1 1 d . U . . .
C32 C 0.22069(18) 0.5104(3) 0.08878(15) 0.0608(8) Uani 1 1 d . . . . .
H32 H 0.1847 0.4614 0.1022 0.073 Uiso 1 1 calc R U . . .
C33 C 0.21317(17) 0.5253(3) 0.01845(15) 0.0638(9) Uani 1 1 d . . . . .
H33 H 0.1727 0.4853 -0.0153 0.077 Uiso 1 1 calc R U . . .
C34 C 0.26452(17) 0.5984(3) -0.00286(16) 0.0562(8) Uani 1 1 d . . . . .
H34 H 0.2602 0.6067 -0.0508 0.067 Uiso 1 1 calc R U . . .
C35 C 0.32176(16) 0.6585(3) 0.04702(16) 0.0568(8) Uani 1 1 d . . . . .
H35 H 0.3561 0.7122 0.0336 0.068 Uiso 1 1 calc R U . . .
C36 C 0.32914(16) 0.6400(3) 0.11813(15) 0.0549(8) Uani 1 1 d . U . . .
H36 H 0.3693 0.6796 0.1524 0.066 Uiso 1 1 calc R U . . .
C37 C 0.44053(13) 0.3314(2) 0.38615(12) 0.0318(6) Uani 1 1 d . . . . .
C38 C 0.40360(13) 0.2579(2) 0.32678(13) 0.0376(6) Uani 1 1 d . . . . .
H38 H 0.3651 0.1989 0.3280 0.045 Uiso 1 1 calc R U . . .
C39 C 0.42272(14) 0.2704(2) 0.26551(13) 0.0390(6) Uani 1 1 d . . . . .
H39 H 0.3961 0.2209 0.2256 0.047 Uiso 1 1 calc R U . . .
C40 C 0.48040(13) 0.3544(2) 0.26164(13) 0.0337(6) Uani 1 1 d . . . . .
C41 C 0.51791(14) 0.4272(2) 0.32161(13) 0.0387(6) Uani 1 1 d . . . . .
H41 H 0.5572 0.4845 0.3209 0.046 Uiso 1 1 calc R U . . .
C42 C 0.49785(13) 0.4158(2) 0.38234(12) 0.0357(6) Uani 1 1 d . . . . .
H42 H 0.5237 0.4666 0.4221 0.043 Uiso 1 1 calc R U . . .
C43 C 0.50259(14) 0.3646(2) 0.19504(13) 0.0344(6) Uani 1 1 d . . . . .
C44 C 0.57655(16) 0.3740(3) 0.19943(15) 0.0506(7) Uani 1 1 d . . . . .
H44 H 0.6129 0.3766 0.2436 0.061 Uiso 1 1 calc R U . . .
C45 C 0.59716(18) 0.3796(3) 0.13850(17) 0.0604(9) Uani 1 1 d . . . . .
H45 H 0.6474 0.3855 0.1413 0.072 Uiso 1 1 calc R U . . .
C46 C 0.5436(2) 0.3765(3) 0.07396(17) 0.0587(8) Uani 1 1 d . . . . .
H46 H 0.5573 0.3807 0.0327 0.070 Uiso 1 1 calc R U . . .
C47 C 0.47077(19) 0.3674(3) 0.06971(15) 0.0546(8) Uani 1 1 d . . . . .
H47 H 0.4344 0.3648 0.0256 0.066 Uiso 1 1 calc R U . . .
C48 C 0.45000(16) 0.3618(2) 0.13122(14) 0.0458(7) Uani 1 1 d . . . . .
H48 H 0.3997 0.3561 0.1283 0.055 Uiso 1 1 calc R U . . .
H3 H 0.2765(12) 0.418(2) 0.6464(14) 0.056(8) Uiso 1 1 d D . . . .
H4 H 0.3875(12) 0.248(2) 0.6682(12) 0.047(8) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.392(3) . ?
N1 C1 1.394(3) . ?
N1 C11 1.468(3) . ?
N2 C3 1.331(3) . ?
N2 C4 1.345(3) . ?
N3 C1 1.303(3) . ?
N3 H3 0.858(16) . ?
N4 C3 1.358(3) . ?
N4 C18 1.447(3) . ?
N4 H4 0.875(16) . ?
C1 C2 1.455(3) . ?
C2 C6 1.418(3) . ?
C2 C3 1.432(3) . ?
C4 C5 1.389(3) . ?
C4 C10 1.508(3) . ?
C5 C6 1.419(3) . ?
C5 C37 1.505(3) . ?
C6 C7 1.461(3) . ?
C7 C8 1.360(3) . ?
C7 C25 1.500(3) . ?
C8 C9 1.503(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.517(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.373(4) . ?
C12 C17 1.375(3) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.365(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.367(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C18 C19 1.500(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.385(3) . ?
C19 C24 1.385(3) . ?
C20 C21 1.377(3) . ?
C20 H20 0.9400 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.371(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C30 1.387(3) . ?
C25 C26 1.387(3) . ?
C26 C27 1.379(3) . ?
C26 H26 0.9400 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.399(3) . ?
C28 C31 1.526(3) . ?
C29 C30 1.382(3) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C31 C32 1.338(4) . ?
C31 C36 1.380(3) . ?
C32 C33 1.377(4) . ?
C32 H32 0.9400 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9400 . ?
C34 C35 1.365(4) . ?
C34 H34 0.9400 . ?
C35 C36 1.398(4) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 C38 1.384(3) . ?
C37 C42 1.390(3) . ?
C38 C39 1.385(3) . ?
C38 H38 0.9400 . ?
C39 C40 1.393(3) . ?
C39 H39 0.9400 . ?
C40 C41 1.391(3) . ?
C40 C43 1.518(3) . ?
C41 C42 1.384(3) . ?
C41 H41 0.9400 . ?
C42 H42 0.9400 . ?
C43 C48 1.359(4) . ?
C43 C44 1.383(3) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9400 . ?
C45 C46 1.378(4) . ?
C45 H45 0.9400 . ?
C46 C47 1.361(4) . ?
C46 H46 0.9400 . ?
C47 C48 1.403(3) . ?
C47 H47 0.9400 . ?
C48 H48 0.9400 . ?

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
C8 N1 C1 122.46(19) . . ?
C8 N1 C11 120.8(2) . . ?
C1 N1 C11 116.7(2) . . ?
C3 N2 C4 118.7(2) . . ?
C1 N3 H3 109.3(18) . . ?
C3 N4 C18 121.66(19) . . ?
C3 N4 H4 113.6(16) . . ?
C18 N4 H4 124.0(16) . . ?
N3 C1 N1 122.5(2) . . ?
N3 C1 C2 120.5(2) . . ?
N1 C1 C2 116.9(2) . . ?
C6 C2 C3 118.12(19) . . ?
C6 C2 C1 121.4(2) . . ?
C3 C2 C1 120.5(2) . . ?
N2 C3 N4 115.1(2) . . ?
N2 C3 C2 122.5(2) . . ?
N4 C3 C2 122.39(19) . . ?
N2 C4 C5 124.1(2) . . ?
N2 C4 C10 113.3(2) . . ?
C5 C4 C10 122.6(2) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C37 115.03(19) . . ?
C6 C5 C37 126.7(2) . . ?
C2 C6 C5 118.2(2) . . ?
C2 C6 C7 117.43(19) . . ?
C5 C6 C7 124.3(2) . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 C25 116.9(2) . . ?
C6 C7 C25 122.66(19) . . ?
C7 C8 N1 121.4(2) . . ?
C7 C8 C9 122.2(2) . . ?
N1 C8 C9 116.4(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 113.6(2) . . ?
N1 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C17 118.4(3) . . ?
C13 C12 C11 122.2(2) . . ?
C17 C12 C11 119.4(3) . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
N4 C18 C19 112.0(2) . . ?
N4 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N4 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C24 117.9(2) . . ?
C20 C19 C18 121.5(2) . . ?
C24 C19 C18 120.5(2) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 117.3(2) . . ?
C30 C25 C7 123.7(2) . . ?
C26 C25 C7 119.0(2) . . ?
C27 C26 C25 121.4(2) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 121.9(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 116.5(2) . . ?
C27 C28 C31 121.3(2) . . ?
C29 C28 C31 122.1(2) . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C25 121.1(2) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 C28 120.9(2) . . ?
C36 C31 C28 120.3(2) . . ?
C31 C32 C33 121.5(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.6(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C42 117.7(2) . . ?
C38 C37 C5 122.1(2) . . ?
C42 C37 C5 119.7(2) . . ?
C37 C38 C39 120.8(2) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 121.6(2) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C41 C40 C39 117.5(2) . . ?
C41 C40 C43 121.1(2) . . ?
C39 C40 C43 121.4(2) . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 121.8(2) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
C48 C43 C44 120.1(2) . . ?
C48 C43 C40 120.1(2) . . ?
C44 C43 C40 119.8(2) . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 120.0(3) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 N3 177.9(2) . . . . ?
C11 N1 C1 N3 -0.7(4) . . . . ?
C8 N1 C1 C2 -1.0(3) . . . . ?
C11 N1 C1 C2 -179.6(2) . . . . ?
N3 C1 C2 C6 -178.6(2) . . . . ?
N1 C1 C2 C6 0.3(3) . . . . ?
N3 C1 C2 C3 0.2(4) . . . . ?
N1 C1 C2 C3 179.1(2) . . . . ?
C4 N2 C3 N4 178.7(2) . . . . ?
C4 N2 C3 C2 -1.4(3) . . . . ?
C18 N4 C3 N2 5.0(3) . . . . ?
C18 N4 C3 C2 -175.0(2) . . . . ?
C6 C2 C3 N2 2.3(3) . . . . ?
C1 C2 C3 N2 -176.6(2) . . . . ?
C6 C2 C3 N4 -177.7(2) . . . . ?
C1 C2 C3 N4 3.4(3) . . . . ?
C3 N2 C4 C5 -1.0(4) . . . . ?
C3 N2 C4 C10 179.5(2) . . . . ?
N2 C4 C5 C6 2.3(4) . . . . ?
C10 C4 C5 C6 -178.3(2) . . . . ?
N2 C4 C5 C37 -179.9(2) . . . . ?
C10 C4 C5 C37 -0.5(3) . . . . ?
C3 C2 C6 C5 -0.9(3) . . . . ?
C1 C2 C6 C5 177.9(2) . . . . ?
C3 C2 C6 C7 -179.5(2) . . . . ?
C1 C2 C6 C7 -0.6(3) . . . . ?
C4 C5 C6 C2 -1.2(3) . . . . ?
C37 C5 C6 C2 -178.7(2) . . . . ?
C4 C5 C6 C7 177.2(2) . . . . ?
C37 C5 C6 C7 -0.3(4) . . . . ?
C2 C6 C7 C8 1.6(3) . . . . ?
C5 C6 C7 C8 -176.8(2) . . . . ?
C2 C6 C7 C25 -173.9(2) . . . . ?
C5 C6 C7 C25 7.7(4) . . . . ?
C6 C7 C8 N1 -2.4(4) . . . . ?
C25 C7 C8 N1 173.4(2) . . . . ?
C6 C7 C8 C9 176.6(2) . . . . ?
C25 C7 C8 C9 -7.6(4) . . . . ?
C1 N1 C8 C7 2.1(4) . . . . ?
C11 N1 C8 C7 -179.3(2) . . . . ?
C1 N1 C8 C9 -176.9(2) . . . . ?
C11 N1 C8 C9 1.7(4) . . . . ?
C8 N1 C11 C12 -102.0(3) . . . . ?
C1 N1 C11 C12 76.6(3) . . . . ?
N1 C11 C12 C13 28.5(4) . . . . ?
N1 C11 C12 C17 -153.6(3) . . . . ?
C17 C12 C13 C14 -1.6(5) . . . . ?
C11 C12 C13 C14 176.3(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 1.1(6) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 C12 -1.3(6) . . . . ?
C13 C12 C17 C16 2.3(5) . . . . ?
C11 C12 C17 C16 -175.7(3) . . . . ?
C3 N4 C18 C19 163.6(2) . . . . ?
N4 C18 C19 C20 -51.4(3) . . . . ?
N4 C18 C19 C24 131.5(3) . . . . ?
C24 C19 C20 C21 1.3(4) . . . . ?
C18 C19 C20 C21 -175.9(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 -1.5(5) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C22 C23 C24 C19 0.1(5) . . . . ?
C20 C19 C24 C23 -1.4(4) . . . . ?
C18 C19 C24 C23 175.8(3) . . . . ?
C8 C7 C25 C30 101.0(3) . . . . ?
C6 C7 C25 C30 -83.3(3) . . . . ?
C8 C7 C25 C26 -76.9(3) . . . . ?
C6 C7 C25 C26 98.8(3) . . . . ?
C30 C25 C26 C27 2.0(4) . . . . ?
C7 C25 C26 C27 180.0(2) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C29 -1.7(4) . . . . ?
C26 C27 C28 C31 177.1(2) . . . . ?
C27 C28 C29 C30 0.9(4) . . . . ?
C31 C28 C29 C30 -177.9(2) . . . . ?
C28 C29 C30 C25 1.4(4) . . . . ?
C26 C25 C30 C29 -2.7(3) . . . . ?
C7 C25 C30 C29 179.3(2) . . . . ?
C27 C28 C31 C32 9.9(4) . . . . ?
C29 C28 C31 C32 -171.4(3) . . . . ?
C27 C28 C31 C36 -170.6(2) . . . . ?
C29 C28 C31 C36 8.2(3) . . . . ?
C36 C31 C32 C33 2.3(4) . . . . ?
C28 C31 C32 C33 -178.1(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C33 C34 C35 -1.7(5) . . . . ?
C33 C34 C35 C36 2.9(4) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
C28 C31 C36 C35 179.4(2) . . . . ?
C34 C35 C36 C31 -1.5(4) . . . . ?
C4 C5 C37 C38 98.2(3) . . . . ?
C6 C5 C37 C38 -84.2(3) . . . . ?
C4 C5 C37 C42 -74.1(3) . . . . ?
C6 C5 C37 C42 103.5(3) . . . . ?
C42 C37 C38 C39 -1.0(4) . . . . ?
C5 C37 C38 C39 -173.5(2) . . . . ?
C37 C38 C39 C40 1.4(4) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C38 C39 C40 C43 178.2(2) . . . . ?
C39 C40 C41 C42 -0.3(4) . . . . ?
C43 C40 C41 C42 -179.2(2) . . . . ?
C40 C41 C42 C37 0.6(4) . . . . ?
C38 C37 C42 C41 0.0(4) . . . . ?
C5 C37 C42 C41 172.7(2) . . . . ?
C41 C40 C43 C48 -143.6(2) . . . . ?
C39 C40 C43 C48 37.5(3) . . . . ?
C41 C40 C43 C44 37.7(3) . . . . ?
C39 C40 C43 C44 -141.2(2) . . . . ?
C48 C43 C44 C45 -0.4(4) . . . . ?
C40 C43 C44 C45 178.2(2) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C45 C46 C47 -0.3(4) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
C44 C43 C48 C47 0.5(4) . . . . ?
C40 C43 C48 C47 -178.2(2) . . . . ?
C46 C47 C48 C43 -0.4(4) . . . . ?

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
N4 H4 N3 0.875(16) 1.85(2) 2.588(3) 140(2) .
N4 H4 N3 0.875(16) 1.85(2) 2.588(3) 140(2) .
N4 H4 N3 0.875(16) 1.85(2) 2.588(3) 140(2) .

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.045

_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_dd18166_0m
_database_code_depnum_ccdc_archive 'CCDC 2173594'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 N2 O2'
_chemical_formula_weight         522.62

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                   13.9488(4)
_cell_length_b                   11.7242(3)
_cell_length_c                   17.1824(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.7400(10)
_cell_angle_gamma                90
_cell_volume                     2795.90(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8813
_cell_measurement_theta_min      4.548
_cell_measurement_theta_max      51.817

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            32271
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5482
_reflns_number_gt                4044
_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)+(0.0726P)²+0.6409P] 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       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5482
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.72682(10) 0.24839(13) 0.48106(8) 0.0527(4) Uani 1 1 d . . . . .
N2 N 0.99764(10) 0.44365(12) 0.61582(9) 0.0533(4) Uani 1 1 d . . . . .
O1 O 0.73668(11) 0.44091(14) 0.46209(10) 0.0842(5) Uani 1 1 d . . . . .
O2 O 0.88106(12) 0.55346(13) 0.55004(10) 0.0852(5) Uani 1 1 d . . . . .
C1 C 0.76982(12) 0.35452(16) 0.49934(10) 0.0538(4) Uani 1 1 d . . . . .
C2 C 0.85444(12) 0.35068(15) 0.55616(10) 0.0491(4) Uani 1 1 d . . . . .
C3 C 0.90825(13) 0.45519(16) 0.57173(11) 0.0554(4) Uani 1 1 d . . . . .
C4 C 0.74459(12) 0.15357(14) 0.52787(10) 0.0493(4) Uani 1 1 d . . . . .
C5 C 0.81901(12) 0.15231(14) 0.58570(10) 0.0474(4) Uani 1 1 d . . . . .
C6 C 0.88392(12) 0.24922(14) 0.59319(9) 0.0465(4) Uani 1 1 d . . . . .
C7 C 0.97907(12) 0.24307(15) 0.63431(10) 0.0493(4) Uani 1 1 d . . . . .
C8 C 1.03387(12) 0.33982(15) 0.64230(10) 0.0525(4) Uani 1 1 d . . . . .
C9 C 1.13724(14) 0.33813(18) 0.67683(14) 0.0708(6) Uani 1 1 d . . . . .
H9A H 1.1780 0.3613 0.6379 0.106 Uiso 1 1 calc R U . . .
H9B H 1.1543 0.2623 0.6943 0.106 Uiso 1 1 calc R U . . .
H9C H 1.1454 0.3897 0.7204 0.106 Uiso 1 1 calc R U . . .
C10 C 0.67939(15) 0.05347(17) 0.51047(12) 0.0646(5) Uani 1 1 d . . . . .
H10A H 0.6136 0.0789 0.5045 0.097 Uiso 1 1 calc R U . . .
H10B H 0.6883 -0.0002 0.5528 0.097 Uiso 1 1 calc R U . . .
H10C H 0.6944 0.0176 0.4630 0.097 Uiso 1 1 calc R U . . .
C11 C 0.82637(12) 0.05891(14) 0.64546(10) 0.0501(4) Uani 1 1 d . . . . .
C12 C 0.80429(14) 0.08373(17) 0.72073(11) 0.0595(5) Uani 1 1 d . . . . .
H12 H 0.7865 0.1576 0.7329 0.071 Uiso 1 1 calc R U . . .
C13 C 0.80845(17) 0.0002(2) 0.77777(12) 0.0737(6) Uani 1 1 d . . . . .
H13 H 0.7926 0.0179 0.8277 0.088 Uiso 1 1 calc R U . . .
C14 C 0.83572(17) -0.1084(2) 0.76113(15) 0.0793(7) Uani 1 1 d . . . . .
H14 H 0.8393 -0.1641 0.7998 0.095 Uiso 1 1 calc R U . . .
C15 C 0.85783(15) -0.13482(17) 0.68726(15) 0.0736(6) Uani 1 1 d . . . . .
H15 H 0.8764 -0.2087 0.6759 0.088 Uiso 1 1 calc R U . . .
C16 C 0.85257(13) -0.05232(15) 0.62965(12) 0.0586(5) Uani 1 1 d . . . . .
H16 H 0.8668 -0.0715 0.5796 0.070 Uiso 1 1 calc R U . . .
C17 C 1.02625(12) 0.13080(15) 0.65523(10) 0.0512(4) Uani 1 1 d . . . . .
C18 C 1.04211(14) 0.09189(17) 0.73134(11) 0.0615(5) Uani 1 1 d . . . . .
H18 H 1.0212 0.1353 0.7717 0.074 Uiso 1 1 calc R U . . .
C19 C 1.08855(17) -0.0103(2) 0.74845(15) 0.0786(6) Uani 1 1 d . . . . .
H19 H 1.0993 -0.0350 0.8000 0.094 Uiso 1 1 calc R U . . .
C20 C 1.11883(17) -0.0756(2) 0.68924(18) 0.0861(7) Uani 1 1 d . . . . .
H20 H 1.1495 -0.1450 0.7005 0.103 Uiso 1 1 calc R U . . .
C21 C 1.10376(16) -0.0383(2) 0.61367(16) 0.0827(7) Uani 1 1 d . . . . .
H21 H 1.1243 -0.0824 0.5735 0.099 Uiso 1 1 calc R U . . .
C22 C 1.05831(14) 0.06458(18) 0.59649(12) 0.0650(5) Uani 1 1 d . . . . .
H22 H 1.0492 0.0896 0.5449 0.078 Uiso 1 1 calc R U . . .
C23 C 0.66050(14) 0.24299(19) 0.40885(11) 0.0634(5) Uani 1 1 d . . . . .
H23A H 0.6707 0.1709 0.3832 0.076 Uiso 1 1 calc R U . . .
H23B H 0.6778 0.3032 0.3742 0.076 Uiso 1 1 calc R U . . .
C24 C 0.55484(13) 0.25376(17) 0.41823(11) 0.0601(5) Uani 1 1 d . . . . .
C25 C 0.49042(16) 0.1836(2) 0.37443(13) 0.0746(6) Uani 1 1 d . . . . .
H25 H 0.5136 0.1275 0.3430 0.089 Uiso 1 1 calc R U . . .
C26 C 0.39311(19) 0.1956(2) 0.37672(17) 0.0919(8) Uani 1 1 d . . . . .
H26 H 0.3507 0.1482 0.3466 0.110 Uiso 1 1 calc R U . . .
C27 C 0.35868(17) 0.2765(3) 0.4229(2) 0.0981(9) Uani 1 1 d . . . . .
H27 H 0.2925 0.2844 0.4242 0.118 Uiso 1 1 calc R U . . .
C28 C 0.42077(17) 0.3474(2) 0.46813(18) 0.0910(8) Uani 1 1 d . . . . .
H28 H 0.3968 0.4024 0.5000 0.109 Uiso 1 1 calc R U . . .
C29 C 0.51983(15) 0.33522(19) 0.46526(15) 0.0745(6) Uani 1 1 d . . . . .
H29 H 0.5623 0.3825 0.4953 0.089 Uiso 1 1 calc R U . . .
C30 C 1.05322(14) 0.54939(17) 0.63344(11) 0.0620(5) Uani 1 1 d . . . . .
H30A H 1.0263 0.6100 0.5995 0.074 Uiso 1 1 calc R U . . .
H30B H 1.1193 0.5374 0.6224 0.074 Uiso 1 1 calc R U . . .
C31 C 1.05233(14) 0.58580(15) 0.71722(11) 0.0560(5) Uani 1 1 d . . . . .
C32 C 0.96662(15) 0.59023(17) 0.75120(12) 0.0640(5) Uani 1 1 d . . . . .
H32 H 0.9094 0.5701 0.7220 0.077 Uiso 1 1 calc R U . . .
C33 C 0.9649(2) 0.6239(2) 0.82745(14) 0.0838(7) Uani 1 1 d . . . . .
H33 H 0.9067 0.6269 0.8493 0.101 Uiso 1 1 calc R U . . .
C34 C 1.0483(3) 0.6531(2) 0.87146(16) 0.0946(8) Uani 1 1 d . . . . .
H34 H 1.0468 0.6756 0.9232 0.114 Uiso 1 1 calc R U . . .
C35 C 1.1337(2) 0.6492(2) 0.83912(16) 0.0956(9) Uani 1 1 d . . . . .
H35 H 1.1904 0.6692 0.8690 0.115 Uiso 1 1 calc R U . . .
C36 C 1.13642(17) 0.61559(19) 0.76210(14) 0.0763(6) Uani 1 1 d . . . . .
H36 H 1.1949 0.6131 0.7405 0.092 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
N1 C4 1.380(2) . ?
N1 C1 1.403(2) . ?
N1 C23 1.473(2) . ?
N2 C8 1.378(2) . ?
N2 C3 1.399(2) . ?
N2 C30 1.477(2) . ?
O1 C1 1.261(2) . ?
O2 C3 1.258(2) . ?
C1 C2 1.455(2) . ?
C2 C6 1.392(2) . ?
C2 C3 1.448(2) . ?
C4 C5 1.363(2) . ?
C4 C10 1.496(3) . ?
C5 C6 1.451(2) . ?
C5 C11 1.498(2) . ?
C6 C7 1.442(2) . ?
C7 C8 1.367(2) . ?
C7 C17 1.499(2) . ?
C8 C9 1.504(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.388(2) . ?
C11 C12 1.390(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.382(3) . ?
C17 C22 1.383(3) . ?
C18 C19 1.380(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.366(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.504(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C29 1.372(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.369(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.356(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.503(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.383(3) . ?
C31 C32 1.383(3) . ?
C32 C33 1.371(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.365(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.364(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C1 122.42(14) . . ?
C4 N1 C23 121.16(15) . . ?
C1 N1 C23 116.43(15) . . ?
C8 N2 C3 122.80(15) . . ?
C8 N2 C30 120.40(15) . . ?
C3 N2 C30 116.80(15) . . ?
O1 C1 N1 118.15(16) . . ?
O1 C1 C2 126.65(17) . . ?
N1 C1 C2 115.00(15) . . ?
C6 C2 C3 121.00(15) . . ?
C6 C2 C1 121.05(16) . . ?
C3 C2 C1 117.94(15) . . ?
O2 C3 N2 118.35(17) . . ?
O2 C3 C2 125.82(17) . . ?
N2 C3 C2 115.83(15) . . ?
C5 C4 N1 120.85(16) . . ?
C5 C4 C10 122.71(16) . . ?
N1 C4 C10 116.44(15) . . ?
C4 C5 C6 118.64(15) . . ?
C4 C5 C11 120.17(15) . . ?
C6 C5 C11 120.83(14) . . ?
C2 C6 C7 118.84(15) . . ?
C2 C6 C5 118.41(15) . . ?
C7 C6 C5 122.70(15) . . ?
C8 C7 C6 119.06(16) . . ?
C8 C7 C17 118.48(15) . . ?
C6 C7 C17 121.47(15) . . ?
C7 C8 N2 121.13(15) . . ?
C7 C8 C9 122.23(17) . . ?
N2 C8 C9 116.59(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 117.76(17) . . ?
C16 C11 C5 123.64(16) . . ?
C12 C11 C5 118.59(16) . . ?
C13 C12 C11 120.90(19) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C18 C17 C22 118.20(18) . . ?
C18 C17 C7 122.79(16) . . ?
C22 C17 C7 118.97(17) . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
N1 C23 C24 116.47(16) . . ?
N1 C23 H23A 108.2 . . ?
C24 C23 H23A 108.2 . . ?
N1 C23 H23B 108.2 . . ?
C24 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C29 C24 C25 119.0(2) . . ?
C29 C24 C23 122.13(18) . . ?
C25 C24 C23 118.8(2) . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C24 C29 C28 120.3(2) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
N2 C30 C31 112.35(14) . . ?
N2 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
N2 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C36 C31 C32 118.4(2) . . ?
C36 C31 C30 121.21(19) . . ?
C32 C31 C30 120.37(17) . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.1(2) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?

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
C4 N1 C1 O1 -167.04(16) . . . . ?
C23 N1 C1 O1 12.6(2) . . . . ?
C4 N1 C1 C2 17.7(2) . . . . ?
C23 N1 C1 C2 -162.63(15) . . . . ?
O1 C1 C2 C6 -179.70(18) . . . . ?
N1 C1 C2 C6 -4.9(2) . . . . ?
O1 C1 C2 C3 -1.0(3) . . . . ?
N1 C1 C2 C3 173.75(15) . . . . ?
C8 N2 C3 O2 -179.96(17) . . . . ?
C30 N2 C3 O2 0.0(3) . . . . ?
C8 N2 C3 C2 0.9(2) . . . . ?
C30 N2 C3 C2 -179.13(15) . . . . ?
C6 C2 C3 O2 -169.61(18) . . . . ?
C1 C2 C3 O2 11.7(3) . . . . ?
C6 C2 C3 N2 9.5(2) . . . . ?
C1 C2 C3 N2 -169.19(15) . . . . ?
C1 N1 C4 C5 -13.2(2) . . . . ?
C23 N1 C4 C5 167.19(16) . . . . ?
C1 N1 C4 C10 167.90(16) . . . . ?
C23 N1 C4 C10 -11.7(2) . . . . ?
N1 C4 C5 C6 -4.8(2) . . . . ?
C10 C4 C5 C6 174.07(16) . . . . ?
N1 C4 C5 C11 168.35(15) . . . . ?
C10 C4 C5 C11 -12.8(3) . . . . ?
C3 C2 C6 C7 -13.1(2) . . . . ?
C1 C2 C6 C7 165.54(15) . . . . ?
C3 C2 C6 C5 169.69(15) . . . . ?
C1 C2 C6 C5 -11.7(2) . . . . ?
C4 C5 C6 C2 16.8(2) . . . . ?
C11 C5 C6 C2 -156.29(15) . . . . ?
C4 C5 C6 C7 -160.30(16) . . . . ?
C11 C5 C6 C7 26.6(2) . . . . ?
C2 C6 C7 C8 6.4(2) . . . . ?
C5 C6 C7 C8 -176.55(15) . . . . ?
C2 C6 C7 C17 -162.07(15) . . . . ?
C5 C6 C7 C17 15.0(2) . . . . ?
C6 C7 C8 N2 3.8(3) . . . . ?
C17 C7 C8 N2 172.58(15) . . . . ?
C6 C7 C8 C9 -173.45(16) . . . . ?
C17 C7 C8 C9 -4.7(3) . . . . ?
C3 N2 C8 C7 -7.5(3) . . . . ?
C30 N2 C8 C7 172.47(16) . . . . ?
C3 N2 C8 C9 169.88(17) . . . . ?
C30 N2 C8 C9 -10.1(2) . . . . ?
C4 C5 C11 C16 72.6(2) . . . . ?
C6 C5 C11 C16 -114.38(19) . . . . ?
C4 C5 C11 C12 -106.2(2) . . . . ?
C6 C5 C11 C12 66.8(2) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
C5 C11 C12 C13 178.97(17) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C11 1.0(3) . . . . ?
C12 C11 C16 C15 -1.0(3) . . . . ?
C5 C11 C16 C15 -179.82(17) . . . . ?
C8 C7 C17 C18 81.1(2) . . . . ?
C6 C7 C17 C18 -110.4(2) . . . . ?
C8 C7 C17 C22 -96.7(2) . . . . ?
C6 C7 C17 C22 71.8(2) . . . . ?
C22 C17 C18 C19 -0.1(3) . . . . ?
C7 C17 C18 C19 -177.91(18) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C17 -0.8(3) . . . . ?
C18 C17 C22 C21 0.8(3) . . . . ?
C7 C17 C22 C21 178.75(18) . . . . ?
C4 N1 C23 C24 82.1(2) . . . . ?
C1 N1 C23 C24 -97.5(2) . . . . ?
N1 C23 C24 C29 45.4(3) . . . . ?
N1 C23 C24 C25 -138.53(18) . . . . ?
C29 C24 C25 C26 0.9(3) . . . . ?
C23 C24 C25 C26 -175.34(19) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C25 C24 C29 C28 -0.5(3) . . . . ?
C23 C24 C29 C28 175.6(2) . . . . ?
C27 C28 C29 C24 -0.1(4) . . . . ?
C8 N2 C30 C31 -74.0(2) . . . . ?
C3 N2 C30 C31 105.99(19) . . . . ?
N2 C30 C31 C36 131.86(19) . . . . ?
N2 C30 C31 C32 -48.2(2) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
C30 C31 C32 C33 -179.64(19) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C32 C31 C36 C35 -0.2(3) . . . . ?
C30 C31 C36 C35 179.8(2) . . . . ?
C34 C35 C36 C31 0.1(4) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.031

_shelxl_version_number           2013-4

