# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_mo_dd21100_0m
_database_code_depnum_ccdc_archive 'CCDC 2161234'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
_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         'C36 H42 N6'
_chemical_formula_sum            'C36 H42 N6'
_chemical_formula_weight         558.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.3509(10)
_cell_length_b                   10.8299(8)
_cell_length_c                   24.274(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.508(2)
_cell_angle_gamma                90
_cell_volume                     3503.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4493
_cell_measurement_temperature    293
_cell_measurement_theta_max      45.212
_cell_measurement_theta_min      5.045
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35897
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.423
_diffrn_ambient_temperature      293.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3206
_reflns_number_total             6505
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_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          0.1733
_refine_ls_wR_factor_ref         0.2212
_refine_special_details          
; 
 ? 
;
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Ternary CH refined with riding coordinates: 
 C7(H7) 
2.b Secondary CH2 refined with riding coordinates: 
 C6(H6A,H6B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), 
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C4(H4), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17), C30(H30), 
 C31(H31), C33(H33), C34(H34) 
2.d Idealised Me refined as rotating group: 
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C35(H35A,H35B,H35C), C36(H36A,H36B, 
 H36C) 
;
_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
N1 N 0.44138(17) 0.5876(2) 0.20827(10) 0.0620(7) Uani 1 1 d . . . . .
N2 N -0.01225(18) 0.4451(2) 0.13286(11) 0.0703(7) Uani 1 1 d . . . . .
N3 N 0.49736(17) 0.6822(2) 0.13225(10) 0.0665(7) Uani 1 1 d . . . . .
N4 N 0.2596(2) 0.7297(3) 0.04172(14) 0.1077(11) Uani 1 1 d . . . . .
N5 N 0.6553(2) 0.3671(3) 0.52704(12) 0.0952(9) Uani 1 1 d . . . . .
N6 N -0.0106(2) 0.7289(3) 0.40182(13) 0.0973(10) Uani 1 1 d . . . . .
C1 C 0.4186(2) 0.6304(3) 0.15758(13) 0.0578(7) Uani 1 1 d . . . . .
C2 C 0.3197(2) 0.6240(3) 0.13346(11) 0.0567(7) Uani 1 1 d . . . . .
C3 C 0.2461(2) 0.5604(2) 0.16094(12) 0.0559(7) Uani 1 1 d . . . . .
C4 C 0.1452(2) 0.5474(3) 0.13711(12) 0.0612(8) Uani 1 1 d . . . . .
H4 H 0.1236 0.5983 0.1079 0.073 Uiso 1 1 calc R . . . .
C5 C 0.0809(2) 0.4631(3) 0.15614(12) 0.0586(8) Uani 1 1 d . . . . .
C6 C 0.1166(2) 0.3795(3) 0.20255(12) 0.0645(8) Uani 1 1 d . . . . .
H6A H 0.1471 0.3068 0.1874 0.077 Uiso 1 1 calc R . . . .
H6B H 0.0594 0.3528 0.2223 0.077 Uiso 1 1 calc R . . . .
C7 C 0.19338(19) 0.4430(2) 0.24346(11) 0.0556(7) Uani 1 1 d . . . . .
H7 H 0.2278 0.3768 0.2646 0.067 Uiso 1 1 calc R . . . .
C8 C 0.2729(2) 0.5098(3) 0.21325(12) 0.0534(7) Uani 1 1 d . . . . .
C9 C 0.3692(2) 0.5306(3) 0.23577(12) 0.0558(7) Uani 1 1 d . . . . .
C10 C 0.4011(2) 0.4893(3) 0.29193(12) 0.0646(8) Uani 1 1 d . . . . .
H10 H 0.3546 0.4477 0.3121 0.078 Uiso 1 1 calc R . . . .
C11 C 0.4922(2) 0.5080(3) 0.31543(12) 0.0629(8) Uani 1 1 d . . . . .
H11 H 0.5364 0.5512 0.2944 0.075 Uiso 1 1 calc R . . . .
C12 C 0.5315(2) 0.4696(3) 0.36974(12) 0.0603(8) Uani 1 1 d . . . . .
C13 C 0.4815(2) 0.3915(3) 0.40396(14) 0.0746(9) Uani 1 1 d . . . . .
H13 H 0.4188 0.3613 0.3918 0.089 Uiso 1 1 calc R . . . .
C14 C 0.5214(3) 0.3569(3) 0.45543(14) 0.0770(9) Uani 1 1 d . . . . .
H14 H 0.4854 0.3040 0.4770 0.092 Uiso 1 1 calc R . . . .
C15 C 0.6145(2) 0.4001(3) 0.47536(13) 0.0692(8) Uani 1 1 d . . . . .
C16 C 0.6650(2) 0.4789(3) 0.44195(14) 0.0747(9) Uani 1 1 d . . . . .
H16 H 0.7268 0.5111 0.4545 0.090 Uiso 1 1 calc R . . . .
C17 C 0.6245(2) 0.5104(3) 0.39013(13) 0.0725(9) Uani 1 1 d . . . . .
H17 H 0.6614 0.5612 0.3681 0.087 Uiso 1 1 calc R . . . .
C18 C 0.6100(4) 0.2740(4) 0.55852(17) 0.1334(17) Uani 1 1 d . . . . .
H18A H 0.5401 0.2925 0.5610 0.200 Uiso 1 1 calc GR . . . .
H18B H 0.6424 0.2713 0.5949 0.200 Uiso 1 1 calc GR . . . .
H18C H 0.6169 0.1954 0.5409 0.200 Uiso 1 1 calc GR . . . .
C19 C 0.7434(3) 0.4264(4) 0.55089(16) 0.1107(14) Uani 1 1 d . . . . .
H19A H 0.8004 0.4027 0.5310 0.166 Uiso 1 1 calc GR . . . .
H19B H 0.7540 0.4021 0.5888 0.166 Uiso 1 1 calc GR . . . .
H19C H 0.7350 0.5144 0.5488 0.166 Uiso 1 1 calc GR . . . .
C20 C 0.5960(2) 0.6915(3) 0.16037(15) 0.0835(10) Uani 1 1 d . . . . .
H20A H 0.6221 0.6104 0.1703 0.100 Uiso 1 1 calc R . . . .
H20B H 0.5939 0.7413 0.1935 0.100 Uiso 1 1 calc R . . . .
C21 C 0.6584(3) 0.7522(4) 0.1189(2) 0.1142(15) Uani 1 1 d . . . . .
H21A H 0.6550 0.8414 0.1218 0.137 Uiso 1 1 calc R . . . .
H21B H 0.7279 0.7264 0.1238 0.137 Uiso 1 1 calc R . . . .
C22 C 0.6130(3) 0.7095(5) 0.06526(19) 0.1198(16) Uani 1 1 d . . . . .
H22A H 0.6386 0.6289 0.0560 0.144 Uiso 1 1 calc R . . . .
H22B H 0.6269 0.7671 0.0361 0.144 Uiso 1 1 calc R . . . .
C23 C 0.5017(2) 0.7036(3) 0.07327(14) 0.0827(10) Uani 1 1 d . . . . .
H23A H 0.4689 0.7806 0.0624 0.099 Uiso 1 1 calc R . . . .
H23B H 0.4704 0.6366 0.0521 0.099 Uiso 1 1 calc R . . . .
C24 C 0.2890(2) 0.6829(3) 0.08234(15) 0.0712(9) Uani 1 1 d . . . . .
C25 C -0.0509(2) 0.5155(3) 0.08520(16) 0.0897(11) Uani 1 1 d . . . . .
H25A H -0.0102 0.5027 0.0540 0.108 Uiso 1 1 calc R . . . .
H25B H -0.0527 0.6030 0.0936 0.108 Uiso 1 1 calc R . . . .
C26 C -0.1550(3) 0.4654(5) 0.0736(3) 0.148(2) Uani 1 1 d . . . . .
H26A H -0.2042 0.5249 0.0847 0.177 Uiso 1 1 calc R . . . .
H26B H -0.1670 0.4498 0.0343 0.177 Uiso 1 1 calc R . . . .
C27 C -0.1638(3) 0.3570(6) 0.1027(2) 0.164(2) Uani 1 1 d . . . . .
H27A H -0.1600 0.2871 0.0779 0.196 Uiso 1 1 calc R . . . .
H27B H -0.2284 0.3546 0.1189 0.196 Uiso 1 1 calc R . . . .
C28 C -0.0814(2) 0.3478(4) 0.14755(16) 0.0921(11) Uani 1 1 d . . . . .
H28A H -0.1068 0.3627 0.1836 0.111 Uiso 1 1 calc R . . . .
H28B H -0.0494 0.2675 0.1475 0.111 Uiso 1 1 calc R . . . .
C29 C 0.14177(19) 0.5227(3) 0.28508(11) 0.0507(7) Uani 1 1 d . . . . .
C30 C 0.1471(2) 0.6488(3) 0.28686(13) 0.0672(9) Uani 1 1 d . . . . .
H30 H 0.1849 0.6896 0.2615 0.081 Uiso 1 1 calc R . . . .
C31 C 0.0982(2) 0.7181(3) 0.32502(13) 0.0724(9) Uani 1 1 d . . . . .
H31 H 0.1044 0.8036 0.3250 0.087 Uiso 1 1 calc R . . . .
C32 C 0.0401(2) 0.6618(3) 0.36329(13) 0.0654(8) Uani 1 1 d . . . . .
C33 C 0.0361(2) 0.5347(3) 0.36209(13) 0.0735(9) Uani 1 1 d . . . . .
H33 H -0.0011 0.4929 0.3874 0.088 Uiso 1 1 calc R . . . .
C34 C 0.0863(2) 0.4686(3) 0.32399(13) 0.0709(9) Uani 1 1 d . . . . .
H34 H 0.0824 0.3829 0.3247 0.085 Uiso 1 1 calc R . . . .
C35 C 0.0001(4) 0.8582(4) 0.40578(18) 0.1287(17) Uani 1 1 d . . . . .
H35A H 0.0691 0.8783 0.4152 0.193 Uiso 1 1 calc GR . . . .
H35B H -0.0410 0.8891 0.4338 0.193 Uiso 1 1 calc GR . . . .
H35C H -0.0204 0.8953 0.3710 0.193 Uiso 1 1 calc GR . . . .
C36 C -0.0792(3) 0.6672(4) 0.43552(15) 0.1017(13) Uani 1 1 d . . . . .
H36A H -0.1274 0.6222 0.4125 0.153 Uiso 1 1 calc GR . . . .
H36B H -0.1133 0.7271 0.4568 0.153 Uiso 1 1 calc GR . . . .
H36C H -0.0429 0.6111 0.4600 0.153 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
N1 C1 1.332(3) . ?
N1 C9 1.354(3) . ?
N2 C5 1.348(4) . ?
N2 C25 1.454(4) . ?
N2 C28 1.460(4) . ?
N3 C1 1.370(3) . ?
N3 C20 1.449(4) . ?
N3 C23 1.455(4) . ?
N4 C24 1.155(4) . ?
N5 C15 1.384(4) . ?
N5 C18 1.422(4) . ?
N5 C19 1.432(5) . ?
N6 C32 1.392(4) . ?
N6 C35 1.411(5) . ?
N6 C36 1.430(4) . ?
C1 C2 1.413(4) . ?
C2 C3 1.402(4) . ?
C2 C24 1.433(4) . ?
C3 C4 1.440(4) . ?
C3 C8 1.409(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(4) . ?
C5 C6 1.500(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.544(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.511(4) . ?
C7 C29 1.525(4) . ?
C8 C9 1.385(4) . ?
C9 C10 1.473(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.327(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.450(4) . ?
C12 C13 1.385(4) . ?
C12 C17 1.380(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(4) . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.498(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.476(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.511(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.502(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.380(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.502(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.368(4) . ?
C29 C34 1.367(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(4) . ?
C32 C33 1.378(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(4) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C1 N1 C9 119.0(2) . . ?
C5 N2 C25 122.1(3) . . ?
C5 N2 C28 125.6(3) . . ?
C25 N2 C28 111.9(3) . . ?
C1 N3 C20 121.1(3) . . ?
C1 N3 C23 125.8(3) . . ?
C20 N3 C23 111.2(2) . . ?
C15 N5 C18 121.0(3) . . ?
C15 N5 C19 121.2(3) . . ?
C18 N5 C19 117.8(3) . . ?
C32 N6 C35 120.8(3) . . ?
C32 N6 C36 119.7(3) . . ?
C35 N6 C36 119.4(3) . . ?
N1 C1 N3 114.8(3) . . ?
N1 C1 C2 121.3(3) . . ?
N3 C1 C2 123.9(3) . . ?
C1 C2 C24 123.2(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C24 117.3(3) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 C8 118.2(3) . . ?
C8 C3 C4 120.3(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.1 . . ?
N2 C5 C4 122.8(3) . . ?
N2 C5 C6 118.1(3) . . ?
C4 C5 C6 119.0(3) . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 C7 112.5(2) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7 106.5 . . ?
C8 C7 C6 111.1(2) . . ?
C8 C7 H7 106.5 . . ?
C8 C7 C29 114.2(2) . . ?
C29 C7 C6 111.6(2) . . ?
C29 C7 H7 106.5 . . ?
C3 C8 C7 118.4(2) . . ?
C9 C8 C3 118.1(3) . . ?
C9 C8 C7 123.3(3) . . ?
N1 C9 C8 123.4(3) . . ?
N1 C9 C10 114.9(3) . . ?
C8 C9 C10 121.6(3) . . ?
C9 C10 H10 118.1 . . ?
C11 C10 C9 123.8(3) . . ?
C11 C10 H10 118.1 . . ?
C10 C11 H11 115.9 . . ?
C10 C11 C12 128.2(3) . . ?
C12 C11 H11 115.9 . . ?
C13 C12 C11 124.0(3) . . ?
C17 C12 C11 120.1(3) . . ?
C17 C12 C13 115.8(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4(3) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
N5 C15 C14 121.5(3) . . ?
C16 C15 N5 120.9(3) . . ?
C16 C15 C14 117.5(3) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 122.7(3) . . ?
C12 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 111.0 . . ?
N3 C20 H20B 111.0 . . ?
N3 C20 C21 103.9(3) . . ?
H20A C20 H20B 109.0 . . ?
C21 C20 H20A 111.0 . . ?
C21 C20 H20B 111.0 . . ?
C20 C21 H21A 111.0 . . ?
C20 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C22 C21 C20 103.9(3) . . ?
C22 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
C21 C22 H22A 110.8 . . ?
C21 C22 H22B 110.8 . . ?
C21 C22 C23 104.7(3) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
N3 C23 C22 103.4(3) . . ?
N3 C23 H23A 111.1 . . ?
N3 C23 H23B 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.0 . . ?
N4 C24 C2 176.9(3) . . ?
N2 C25 H25A 111.0 . . ?
N2 C25 H25B 111.0 . . ?
N2 C25 C26 103.9(4) . . ?
H25A C25 H25B 109.0 . . ?
C26 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 C25 108.5(4) . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.3(4) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
N2 C28 C27 102.8(3) . . ?
N2 C28 H28A 111.2 . . ?
N2 C28 H28B 111.2 . . ?
C27 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C30 C29 C7 124.2(2) . . ?
C34 C29 C7 120.0(3) . . ?
C34 C29 C30 115.8(3) . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(3) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 N6 122.4(3) . . ?
C33 C32 N6 121.0(3) . . ?
C33 C32 C31 116.6(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 123.2(3) . . ?
C29 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
N6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 0.250 -0.985 0.750 258.2 74.2 ?
2 -0.250 -0.576 0.250 258.2 74.2 ?
3 0.225 0.919 0.465 14.3 1.3 ?
4 0.275 0.419 0.035 14.3 1.3 ?
5 0.725 0.581 0.965 14.3 1.3 ?
6 0.775 0.081 0.535 14.3 1.3 ?

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

data_mo_dd21007_0m
_database_code_depnum_ccdc_archive 'CCDC 2161235'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H30 N4'
_chemical_formula_weight         470.60

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                   6.3523(18)
_cell_length_b                   19.643(6)
_cell_length_c                   20.707(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.809(10)
_cell_angle_gamma                90
_cell_volume                     2580.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1494
_cell_measurement_theta_min      5.721
_cell_measurement_theta_max      45.165

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6316
_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            11437
_diffrn_reflns_av_unetI/netI     0.1391
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             4529
_reflns_number_gt                2015
_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)+(0.0944P)²+0.2340P] 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       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4529
_refine_ls_number_parameters     344
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2429
_refine_ls_wR_factor_gt          0.1833
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.031
_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 0.3428(5) 0.59639(18) 0.36079(19) 0.0468(10) Uani 1 1 d . . . . .
N2 N 0.0686(5) 0.52616(18) 0.3353(2) 0.0491(10) Uani 1 1 d . . . . .
N3 N 0.8426(5) 0.62254(18) 0.1008(2) 0.0483(10) Uani 1 1 d . . . . .
N4 N 0.1547(6) 0.4853(2) 0.1569(2) 0.0701(14) Uani 1 1 d . . . . .
C32 C 0.2176(7) 0.5166(2) 0.2004(3) 0.0504(13) Uani 1 1 d . . . . .
C1 C 0.2383(6) 0.5604(2) 0.3137(2) 0.0438(12) Uani 1 1 d . . . . .
C2 C 0.3056(6) 0.5587(2) 0.2507(2) 0.0401(11) Uani 1 1 d . . . . .
C3 C 0.4877(6) 0.5977(2) 0.2347(2) 0.0399(11) Uani 1 1 d . . . . .
C4 C 0.5721(6) 0.5927(2) 0.1740(2) 0.0447(12) Uani 1 1 d . . . . .
H4 H 0.5065 0.5645 0.1430 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7525(6) 0.6286(2) 0.1584(2) 0.0431(12) Uani 1 1 d . . . . .
C6 C 0.8320(6) 0.6769(2) 0.2051(2) 0.0431(12) Uani 1 1 d . . . . .
H6 H 0.9463 0.7037 0.1950 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7475(6) 0.6854(2) 0.2640(2) 0.0402(11) Uani 1 1 d . . . . .
C8 C 0.5792(6) 0.64192(19) 0.2828(2) 0.0379(11) Uani 1 1 d . . . . .
C9 C 0.5088(6) 0.6349(2) 0.3464(2) 0.0413(12) Uani 1 1 d . . . . .
C10 C 0.6250(7) 0.6612(2) 0.4037(3) 0.0478(12) Uani 1 1 d . . . . .
H10 H 0.7456 0.6865 0.3969 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5756(7) 0.6525(2) 0.4640(3) 0.0526(13) Uani 1 1 d . . . . .
H11 H 0.4481 0.6307 0.4700 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6954(7) 0.6726(2) 0.5223(3) 0.0492(12) Uani 1 1 d . . . . .
C13 C 0.8812(7) 0.7103(2) 0.5218(3) 0.0596(15) Uani 1 1 d . . . . .
H13 H 0.9343 0.7236 0.4827 0.071 Uiso 1 1 calc R U . . .
C14 C 0.9861(9) 0.7281(3) 0.5790(3) 0.0722(17) Uani 1 1 d . . . . .
H14 H 1.1103 0.7530 0.5779 0.087 Uiso 1 1 calc R U . . .
C15 C 0.9117(10) 0.7097(3) 0.6374(3) 0.0792(18) Uani 1 1 d . . . . .
H15 H 0.9836 0.7227 0.6757 0.095 Uiso 1 1 calc R U . . .
C16 C 0.7297(9) 0.6719(3) 0.6392(3) 0.0715(16) Uani 1 1 d . . . . .
H16 H 0.6784 0.6585 0.6786 0.086 Uiso 1 1 calc R U . . .
C17 C 0.6246(8) 0.6541(2) 0.5820(3) 0.0647(15) Uani 1 1 d . . . . .
H17 H 0.5013 0.6288 0.5835 0.078 Uiso 1 1 calc R U . . .
C18 C 0.8190(6) 0.74669(19) 0.3015(2) 0.0395(11) Uani 1 1 d . . . . .
C19 C 1.0289(7) 0.7582(2) 0.3182(3) 0.0653(16) Uani 1 1 d . . . . .
H19 H 1.1295 0.7258 0.3084 0.078 Uiso 1 1 calc R U . . .
C20 C 1.0897(8) 0.8179(3) 0.3494(3) 0.090(2) Uani 1 1 d . . . . .
H20 H 1.2307 0.8249 0.3618 0.108 Uiso 1 1 calc R U . . .
C21 C 0.9435(9) 0.8666(3) 0.3622(3) 0.080(2) Uani 1 1 d . . . . .
H21 H 0.9863 0.9070 0.3823 0.097 Uiso 1 1 calc R U . . .
C22 C 0.7360(8) 0.8565(2) 0.3457(3) 0.0639(16) Uani 1 1 d . . . . .
H22 H 0.6368 0.8896 0.3545 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6746(7) 0.7967(2) 0.3157(2) 0.0523(13) Uani 1 1 d . . . . .
H23 H 0.5326 0.7896 0.3048 0.063 Uiso 1 1 calc R U . . .
C24 C 0.0289(7) 0.5229(2) 0.4041(3) 0.0597(14) Uani 1 1 d . . . . .
H24A H -0.0206 0.5664 0.4195 0.072 Uiso 1 1 calc R U . . .
H24B H 0.1556 0.5102 0.4292 0.072 Uiso 1 1 calc R U . . .
C25 C -0.1394(8) 0.4689(3) 0.4085(3) 0.0729(17) Uani 1 1 d . . . . .
H25A H -0.0774 0.4258 0.4222 0.087 Uiso 1 1 calc R U . . .
H25B H -0.2425 0.4822 0.4391 0.087 Uiso 1 1 calc R U . . .
C26 C -0.2401(8) 0.4630(3) 0.3416(3) 0.0656(15) Uani 1 1 d . . . . .
H26A H -0.3599 0.4935 0.3365 0.079 Uiso 1 1 calc R U . . .
H26B H -0.2880 0.4168 0.3333 0.079 Uiso 1 1 calc R U . . .
C27 C -0.0714(6) 0.4825(2) 0.2960(2) 0.0524(14) Uani 1 1 d . . . . .
H27A H 0.0024 0.4426 0.2814 0.063 Uiso 1 1 calc R U . . .
H27B H -0.1314 0.5068 0.2587 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7598(8) 0.5787(3) 0.0492(3) 0.0653(15) Uani 1 1 d D . . . .
H28A H 0.6099 0.5858 0.0407 0.078 Uiso 1 1 calc R U . A 1
H28B H 0.7853 0.5311 0.0592 0.078 Uiso 1 1 calc R U . A 1
C29 C 0.8861(12) 0.6020(4) -0.0077(4) 0.065(2) Uani 0.7 1 d D U P B 1
H29A H 0.8302 0.6439 -0.0265 0.078 Uiso 0.7 1 calc R U P B 1
H29B H 0.8897 0.5673 -0.0409 0.078 Uiso 0.7 1 calc R U P B 1
C30 C 1.1059(11) 0.6131(4) 0.0261(4) 0.0625(19) Uani 0.7 1 d D U P B 1
H30A H 1.1735 0.5703 0.0380 0.075 Uiso 0.7 1 calc R U P B 1
H30B H 1.1977 0.6393 -0.0005 0.075 Uiso 0.7 1 calc R U P B 1
C29' C 0.937(3) 0.5767(9) 0.0015(11) 0.064(2) Uani 0.3 1 d D U P B 2
H29C H 1.0346 0.5399 0.0117 0.077 Uiso 0.3 1 calc R U P B 2
H29D H 0.8803 0.5712 -0.0426 0.077 Uiso 0.3 1 calc R U P B 2
C30' C 1.043(3) 0.6453(8) 0.0108(8) 0.065(2) Uani 0.3 1 d D U P B 2
H30C H 0.9626 0.6812 -0.0112 0.077 Uiso 0.3 1 calc R U P B 2
H30D H 1.1851 0.6449 -0.0042 0.077 Uiso 0.3 1 calc R U P B 2
C31 C 1.0419(7) 0.6532(2) 0.0854(3) 0.0606(15) Uani 1 1 d D . . . .
H31A H 1.1458 0.6482 0.1210 0.073 Uiso 1 1 calc R U . B 1
H31B H 1.0247 0.7011 0.0753 0.073 Uiso 1 1 calc R U . B 1


_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 1.343(5) . ?
N1 C1 1.352(5) . ?
N2 C1 1.365(5) . ?
N2 C27 1.455(5) . ?
N2 C24 1.460(6) . ?
N3 C5 1.353(6) . ?
N3 C28 1.450(6) . ?
N3 C31 1.452(5) . ?
N4 C32 1.146(6) . ?
C32 C2 1.423(6) . ?
C1 C2 1.392(6) . ?
C2 C3 1.439(5) . ?
C3 C4 1.394(6) . ?
C3 C8 1.424(6) . ?
C4 C5 1.396(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.430(6) . ?
C6 C7 1.366(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.437(5) . ?
C7 C18 1.492(5) . ?
C8 C9 1.419(6) . ?
C9 C10 1.461(6) . ?
C10 C11 1.312(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.450(7) . ?
C11 H11 0.9300 . ?
C12 C17 1.385(7) . ?
C12 C13 1.394(6) . ?
C13 C14 1.375(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.379(6) . ?
C18 C23 1.385(5) . ?
C19 C20 1.386(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.368(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.360(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.512(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.501(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.512(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.528(9) . ?
C28 C29' 1.533(16) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.546(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.531(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C29' C30' 1.515(18) . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C30' C31 1.553(15) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

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 119.8(4) . . ?
C1 N2 C27 125.4(4) . . ?
C1 N2 C24 121.2(4) . . ?
C27 N2 C24 112.9(4) . . ?
C5 N3 C28 123.2(4) . . ?
C5 N3 C31 124.7(4) . . ?
C28 N3 C31 111.9(4) . . ?
N4 C32 C2 175.2(6) . . ?
N1 C1 N2 112.9(4) . . ?
N1 C1 C2 121.7(4) . . ?
N2 C1 C2 125.4(4) . . ?
C1 C2 C32 124.9(4) . . ?
C1 C2 C3 119.3(4) . . ?
C32 C2 C3 115.6(4) . . ?
C4 C3 C8 120.8(4) . . ?
C4 C3 C2 121.2(4) . . ?
C8 C3 C2 117.9(4) . . ?
C3 C4 C5 121.9(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
N3 C5 C4 123.2(4) . . ?
N3 C5 C6 120.3(4) . . ?
C4 C5 C6 116.4(5) . . ?
C7 C6 C5 123.0(4) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 C18 116.1(4) . . ?
C8 C7 C18 123.4(4) . . ?
C9 C8 C3 117.0(4) . . ?
C9 C8 C7 125.6(4) . . ?
C3 C8 C7 117.2(4) . . ?
N1 C9 C8 123.2(4) . . ?
N1 C9 C10 112.9(4) . . ?
C8 C9 C10 123.4(4) . . ?
C11 C10 C9 126.3(5) . . ?
C11 C10 H10 116.9 . . ?
C9 C10 H10 116.9 . . ?
C10 C11 C12 128.0(5) . . ?
C10 C11 H11 116.0 . . ?
C12 C11 H11 116.0 . . ?
C17 C12 C13 117.2(5) . . ?
C17 C12 C11 119.5(5) . . ?
C13 C12 C11 123.3(5) . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.5(6) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.1(6) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C12 122.5(5) . . ?
C16 C17 H17 118.7 . . ?
C12 C17 H17 118.7 . . ?
C19 C18 C23 118.2(4) . . ?
C19 C18 C7 121.9(4) . . ?
C23 C18 C7 119.7(4) . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.2(5) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C18 121.7(4) . . ?
C22 C23 H23 119.2 . . ?
C18 C23 H23 119.2 . . ?
N2 C24 C25 104.3(4) . . ?
N2 C24 H24A 110.9 . . ?
C25 C24 H24A 110.9 . . ?
N2 C24 H24B 110.9 . . ?
C25 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C26 C25 C24 105.6(5) . . ?
C26 C25 H25A 110.6 . . ?
C24 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 C27 105.9(4) . . ?
C25 C26 H26A 110.6 . . ?
C27 C26 H26A 110.6 . . ?
C25 C26 H26B 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
N2 C27 C26 103.5(4) . . ?
N2 C27 H27A 111.1 . . ?
C26 C27 H27A 111.1 . . ?
N2 C27 H27B 111.1 . . ?
C26 C27 H27B 111.1 . . ?
H27A C27 H27B 109.0 . . ?
N3 C28 C29 101.9(5) . . ?
N3 C28 C29' 103.9(8) . . ?
N3 C28 H28A 111.4 . . ?
C29 C28 H28A 111.4 . . ?
N3 C28 H28B 111.4 . . ?
C29 C28 H28B 111.4 . . ?
H28A C28 H28B 109.3 . . ?
C28 C29 C30 100.9(6) . . ?
C28 C29 H29A 111.6 . . ?
C30 C29 H29A 111.6 . . ?
C28 C29 H29B 111.6 . . ?
C30 C29 H29B 111.6 . . ?
H29A C29 H29B 109.4 . . ?
C31 C30 C29 99.5(6) . . ?
C31 C30 H30A 111.9 . . ?
C29 C30 H30A 111.9 . . ?
C31 C30 H30B 111.9 . . ?
C29 C30 H30B 111.9 . . ?
H30A C30 H30B 109.6 . . ?
C30' C29' C28 103.3(13) . . ?
C30' C29' H29C 111.1 . . ?
C28 C29' H29C 111.1 . . ?
C30' C29' H29D 111.1 . . ?
C28 C29' H29D 111.1 . . ?
H29C C29' H29D 109.1 . . ?
C29' C30' C31 101.0(13) . . ?
C29' C30' H30C 111.6 . . ?
C31 C30' H30C 111.6 . . ?
C29' C30' H30D 111.6 . . ?
C31 C30' H30D 111.6 . . ?
H30C C30' H30D 109.4 . . ?
N3 C31 C30 103.4(4) . . ?
N3 C31 C30' 102.9(7) . . ?
N3 C31 H31A 111.1 . . ?
C30 C31 H31A 111.1 . . ?
N3 C31 H31B 111.1 . . ?
C30 C31 H31B 111.1 . . ?
H31A C31 H31B 109.0 . . ?

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
C9 N1 C1 N2 -177.5(3) . . . . ?
C9 N1 C1 C2 4.0(6) . . . . ?
C27 N2 C1 N1 -179.0(4) . . . . ?
C24 N2 C1 N1 -7.8(5) . . . . ?
C27 N2 C1 C2 -0.5(7) . . . . ?
C24 N2 C1 C2 170.6(4) . . . . ?
N1 C1 C2 C32 173.0(4) . . . . ?
N2 C1 C2 C32 -5.3(7) . . . . ?
N1 C1 C2 C3 -1.8(6) . . . . ?
N2 C1 C2 C3 179.9(4) . . . . ?
C1 C2 C3 C4 174.0(4) . . . . ?
C32 C2 C3 C4 -1.3(6) . . . . ?
C1 C2 C3 C8 -6.1(6) . . . . ?
C32 C2 C3 C8 178.6(4) . . . . ?
C8 C3 C4 C5 2.1(6) . . . . ?
C2 C3 C4 C5 -178.0(4) . . . . ?
C28 N3 C5 C4 0.6(7) . . . . ?
C31 N3 C5 C4 -173.0(4) . . . . ?
C28 N3 C5 C6 -174.8(4) . . . . ?
C31 N3 C5 C6 11.6(6) . . . . ?
C3 C4 C5 N3 177.3(4) . . . . ?
C3 C4 C5 C6 -7.1(6) . . . . ?
N3 C5 C6 C7 179.9(4) . . . . ?
C4 C5 C6 C7 4.1(6) . . . . ?
C5 C6 C7 C8 3.8(6) . . . . ?
C5 C6 C7 C18 -168.1(4) . . . . ?
C4 C3 C8 C9 -168.7(4) . . . . ?
C2 C3 C8 C9 11.4(5) . . . . ?
C4 C3 C8 C7 5.8(6) . . . . ?
C2 C3 C8 C7 -174.0(3) . . . . ?
C6 C7 C8 C9 165.4(4) . . . . ?
C18 C7 C8 C9 -23.4(6) . . . . ?
C6 C7 C8 C3 -8.7(6) . . . . ?
C18 C7 C8 C3 162.6(4) . . . . ?
C1 N1 C9 C8 2.0(6) . . . . ?
C1 N1 C9 C10 -170.3(4) . . . . ?
C3 C8 C9 N1 -9.8(6) . . . . ?
C7 C8 C9 N1 176.1(4) . . . . ?
C3 C8 C9 C10 161.8(4) . . . . ?
C7 C8 C9 C10 -12.3(6) . . . . ?
N1 C9 C10 C11 -2.9(6) . . . . ?
C8 C9 C10 C11 -175.2(4) . . . . ?
C9 C10 C11 C12 174.3(4) . . . . ?
C10 C11 C12 C17 -175.0(5) . . . . ?
C10 C11 C12 C13 5.2(8) . . . . ?
C17 C12 C13 C14 -0.2(7) . . . . ?
C11 C12 C13 C14 179.6(5) . . . . ?
C12 C13 C14 C15 -0.4(8) . . . . ?
C13 C14 C15 C16 0.9(8) . . . . ?
C14 C15 C16 C17 -0.9(8) . . . . ?
C15 C16 C17 C12 0.3(8) . . . . ?
C13 C12 C17 C16 0.3(7) . . . . ?
C11 C12 C17 C16 -179.6(5) . . . . ?
C6 C7 C18 C19 -57.8(6) . . . . ?
C8 C7 C18 C19 130.6(5) . . . . ?
C6 C7 C18 C23 116.8(5) . . . . ?
C8 C7 C18 C23 -54.8(6) . . . . ?
C23 C18 C19 C20 1.2(8) . . . . ?
C7 C18 C19 C20 175.9(5) . . . . ?
C18 C19 C20 C21 -2.0(10) . . . . ?
C19 C20 C21 C22 1.5(10) . . . . ?
C20 C21 C22 C23 -0.2(9) . . . . ?
C21 C22 C23 C18 -0.5(8) . . . . ?
C19 C18 C23 C22 0.0(7) . . . . ?
C7 C18 C23 C22 -174.8(5) . . . . ?
C1 N2 C24 C25 -167.9(4) . . . . ?
C27 N2 C24 C25 4.3(5) . . . . ?
N2 C24 C25 C26 -20.2(5) . . . . ?
C24 C25 C26 C27 28.6(5) . . . . ?
C1 N2 C27 C26 -175.1(4) . . . . ?
C24 N2 C27 C26 13.1(5) . . . . ?
C25 C26 C27 N2 -25.3(5) . . . . ?
C5 N3 C28 C29 168.3(5) . . . . ?
C31 N3 C28 C29 -17.3(6) . . . . ?
C5 N3 C28 C29' -167.9(9) . . . . ?
C31 N3 C28 C29' 6.4(10) . . . . ?
N3 C28 C29 C30 39.4(6) . . . . ?
C29' C28 C29 C30 -58(2) . . . . ?
C28 C29 C30 C31 -46.5(7) . . . . ?
N3 C28 C29' C30' -29.8(17) . . . . ?
C29 C28 C29' C30' 58.0(17) . . . . ?
C28 C29' C30' C31 40.5(18) . . . . ?
C5 N3 C31 C30 161.9(5) . . . . ?
C28 N3 C31 C30 -12.3(6) . . . . ?
C5 N3 C31 C30' -166.9(8) . . . . ?
C28 N3 C31 C30' 18.8(9) . . . . ?
C29 C30 C31 N3 36.1(6) . . . . ?
C29 C30 C31 C30' -56.6(13) . . . . ?
C29' C30' C31 N3 -36.3(15) . . . . ?
C29' C30' C31 C30 58.3(12) . . . . ?

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
C29' H29D N4 0.97 2.61 3.52(2) 155.5 3_665
C29 H29B N4 0.97 2.62 3.531(10) 157.4 3_665
C29' H29D N4 0.97 2.61 3.52(2) 155.5 3_665
C29 H29B N4 0.97 2.62 3.531(10) 157.4 3_665
C29 H29B N4 0.97 2.62 3.531(10) 157.4 3_665
C29' H29D N4 0.97 2.61 3.52(2) 155.5 3_665
C29 H29B N4 0.97 2.62 3.531(10) 157.4 3_665
C29' H29D N4 0.97 2.61 3.52(2) 155.5 3_665

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.058

_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_dd21139_0m
_database_code_depnum_ccdc_archive 'CCDC 2161237'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 N4 O2'
_chemical_formula_weight         530.65

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      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                   8.4322(15)
_cell_length_b                   12.189(2)
_cell_length_c                   14.487(3)
_cell_angle_alpha                104.542(6)
_cell_angle_beta                 96.455(7)
_cell_angle_gamma                90.161(6)
_cell_volume                     1431.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    4849
_cell_measurement_theta_min      5.080
_cell_measurement_theta_max      53.767

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6722
_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            17362
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.432
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5309
_reflns_number_gt                3781
_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)+(0.0446P)²+0.5636P] 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       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5309
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.1283(2) 1.07703(15) 0.92631(12) 0.0631(5) Uani 1 1 d . . . . .
O2 O 0.6349(2) 0.24546(13) 0.97828(10) 0.0524(4) Uani 1 1 d . . . . .
N1 N 0.82430(19) 0.56083(14) 0.42199(11) 0.0343(4) Uani 1 1 d . . . . .
N2 N 0.4915(3) 0.2660(2) 0.19544(14) 0.0652(7) Uani 1 1 d . . . . .
N3 N 0.8237(2) 0.49563(15) 0.25906(12) 0.0382(4) Uani 1 1 d . . . . .
N4 N 0.43094(19) 0.16794(14) 0.53228(12) 0.0344(4) Uani 1 1 d . . . . .
C1 C 0.7717(2) 0.48010(17) 0.34034(14) 0.0328(5) Uani 1 1 d . . . . .
C2 C 0.6674(2) 0.38997(17) 0.34099(14) 0.0326(5) Uani 1 1 d . . . . .
C3 C 0.6392(2) 0.37034(16) 0.43113(13) 0.0308(5) Uani 1 1 d . . . . .
C4 C 0.5506(2) 0.27596(17) 0.43891(14) 0.0323(5) Uani 1 1 d . . . . .
H4 H 0.5073 0.2230 0.3825 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5249(2) 0.25837(17) 0.52736(14) 0.0319(5) Uani 1 1 d . . . . .
C6 C 0.6024(2) 0.33554(17) 0.61310(14) 0.0333(5) Uani 1 1 d . . . . .
C7 C 0.6813(2) 0.43000(17) 0.60447(14) 0.0343(5) Uani 1 1 d . . . . .
H7 H 0.7240 0.4832 0.6609 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7022(2) 0.45187(16) 0.51526(13) 0.0307(5) Uani 1 1 d . . . . .
C9 C 0.7875(2) 0.54855(16) 0.50569(14) 0.0317(5) Uani 1 1 d . . . . .
C10 C 0.8373(2) 0.64055(17) 0.59121(14) 0.0353(5) Uani 1 1 d . . . . .
H10 H 0.7790 0.6473 0.6439 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9570(2) 0.71512(17) 0.60121(14) 0.0338(5) Uani 1 1 d . . . . .
H11 H 1.0184 0.7067 0.5497 0.041 Uiso 1 1 calc R U . . .
C12 C 1.0016(2) 0.80934(16) 0.68553(14) 0.0324(5) Uani 1 1 d . . . . .
C13 C 0.9148(2) 0.83485(18) 0.76485(14) 0.0385(5) Uani 1 1 d . . . . .
H13 H 0.8236 0.7902 0.7647 0.046 Uiso 1 1 calc R U . . .
C14 C 0.9606(3) 0.92388(19) 0.84289(15) 0.0435(5) Uani 1 1 d . . . . .
H14 H 0.9010 0.9392 0.8955 0.052 Uiso 1 1 calc R U . . .
C15 C 1.0942(3) 0.99138(18) 0.84459(15) 0.0419(5) Uani 1 1 d . . . . .
C16 C 1.1813(3) 0.96878(19) 0.76769(16) 0.0448(6) Uani 1 1 d . . . . .
H16 H 1.2718 1.0142 0.7681 0.054 Uiso 1 1 calc R U . . .
C17 C 1.1345(2) 0.87820(18) 0.68936(15) 0.0390(5) Uani 1 1 d . . . . .
H17 H 1.1950 0.8631 0.6372 0.047 Uiso 1 1 calc R U . . .
C18 C 1.2658(4) 1.1482(3) 0.9329(2) 0.0928(11) Uani 1 1 d . . . . .
H18A H 1.2517 1.1887 0.8830 0.139 Uiso 1 1 calc R U . . .
H18B H 1.3592 1.1020 0.9249 0.139 Uiso 1 1 calc R U . . .
H18C H 1.2799 1.2021 0.9953 0.139 Uiso 1 1 calc R U . . .
C19 C 0.6126(2) 0.31158(17) 0.70922(14) 0.0343(5) Uani 1 1 d . . . . .
C20 C 0.6842(3) 0.21456(18) 0.72464(15) 0.0404(5) Uani 1 1 d . . . . .
H20 H 0.7259 0.1642 0.6733 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6966(3) 0.18915(19) 0.81354(15) 0.0422(5) Uani 1 1 d . . . . .
H21 H 0.7459 0.1227 0.8220 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6357(3) 0.26256(18) 0.88885(14) 0.0398(5) Uani 1 1 d . . . . .
C23 C 0.5675(3) 0.36180(19) 0.87572(15) 0.0450(6) Uani 1 1 d . . . . .
H23 H 0.5282 0.4129 0.9275 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5569(3) 0.38602(18) 0.78741(15) 0.0420(5) Uani 1 1 d . . . . .
H24 H 0.5114 0.4540 0.7799 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7082(3) 0.1469(2) 0.99664(17) 0.0642(8) Uani 1 1 d . . . . .
H25A H 0.6567 0.0799 0.9522 0.096 Uiso 1 1 calc R U . . .
H25B H 0.6974 0.1441 1.0620 0.096 Uiso 1 1 calc R U . . .
H25C H 0.8206 0.1494 0.9882 0.096 Uiso 1 1 calc R U . . .
C26 C 0.5759(3) 0.3211(2) 0.25755(15) 0.0415(5) Uani 1 1 d . . . . .
C27 C 0.9265(3) 0.5925(2) 0.25836(16) 0.0456(6) Uani 1 1 d . . . . .
H27A H 1.0217 0.5993 0.3052 0.055 Uiso 1 1 calc R U . . .
H27B H 0.8689 0.6634 0.2726 0.055 Uiso 1 1 calc R U . . .
C28 C 0.9704(4) 0.5645(3) 0.15705(19) 0.0753(9) Uani 1 1 d . . . . .
H28A H 0.8964 0.5990 0.1162 0.090 Uiso 1 1 calc R U . . .
H28B H 1.0791 0.5926 0.1561 0.090 Uiso 1 1 calc R U . . .
C29 C 0.9595(4) 0.4418(3) 0.1236(2) 0.0972(12) Uani 1 1 d . . . . .
H29A H 1.0592 0.4084 0.1434 0.117 Uiso 1 1 calc R U . . .
H29B H 0.9375 0.4181 0.0535 0.117 Uiso 1 1 calc R U . . .
C30 C 0.8223(3) 0.4058(2) 0.17020(16) 0.0539(7) Uani 1 1 d . . . . .
H30A H 0.7207 0.4022 0.1292 0.065 Uiso 1 1 calc R U . . .
H30B H 0.8404 0.3317 0.1838 0.065 Uiso 1 1 calc R U . . .
C31 C 0.3556(2) 0.08883(18) 0.44454(15) 0.0391(5) Uani 1 1 d . . . . .
H31A H 0.4340 0.0377 0.4132 0.047 Uiso 1 1 calc R U . . .
H31B H 0.3058 0.1299 0.3993 0.047 Uiso 1 1 calc R U . . .
C32 C 0.2309(3) 0.02356(19) 0.47884(17) 0.0450(6) Uani 1 1 d . . . . .
H32A H 0.2771 -0.0414 0.4993 0.054 Uiso 1 1 calc R U . . .
H32B H 0.1417 -0.0033 0.4285 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1780(2) 0.11151(19) 0.56296(16) 0.0447(6) Uani 1 1 d . . . . .
H33A H 0.1019 0.1628 0.5409 0.054 Uiso 1 1 calc R U . . .
H33B H 0.1288 0.0754 0.6065 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3324(2) 0.17410(19) 0.61131(15) 0.0419(5) Uani 1 1 d . . . . .
H34A H 0.3130 0.2531 0.6430 0.050 Uiso 1 1 calc R U . . .
H34B H 0.3847 0.1375 0.6591 0.050 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 C15 1.369(2) . ?
O1 C18 1.426(3) . ?
O2 C22 1.364(2) . ?
O2 C25 1.423(3) . ?
N1 C9 1.328(2) . ?
N1 C1 1.364(2) . ?
N2 C26 1.148(3) . ?
N3 C1 1.357(2) . ?
N3 C30 1.465(3) . ?
N3 C27 1.466(3) . ?
N4 C5 1.376(2) . ?
N4 C31 1.466(3) . ?
N4 C34 1.476(3) . ?
C1 C2 1.408(3) . ?
C2 C26 1.427(3) . ?
C2 C3 1.430(3) . ?
C3 C4 1.405(3) . ?
C3 C8 1.414(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.443(3) . ?
C6 C7 1.368(3) . ?
C6 C19 1.486(3) . ?
C7 C8 1.413(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.423(3) . ?
C9 C10 1.467(3) . ?
C10 C11 1.327(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.464(3) . ?
C11 H11 0.9400 . ?
C12 C17 1.386(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.374(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.374(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.385(3) . ?
C19 C24 1.390(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9400 . ?
C21 C22 1.376(3) . ?
C21 H21 0.9400 . ?
C22 C23 1.387(3) . ?
C23 C24 1.377(3) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C27 C28 1.510(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.451(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.519(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.515(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.517(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.513(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 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
C15 O1 C18 117.7(2) . . ?
C22 O2 C25 117.86(18) . . ?
C9 N1 C1 118.94(17) . . ?
C1 N3 C30 123.72(18) . . ?
C1 N3 C27 122.83(17) . . ?
C30 N3 C27 111.43(17) . . ?
C5 N4 C31 120.65(16) . . ?
C5 N4 C34 122.07(17) . . ?
C31 N4 C34 109.95(16) . . ?
N3 C1 N1 114.88(18) . . ?
N3 C1 C2 123.16(18) . . ?
N1 C1 C2 121.93(18) . . ?
C1 C2 C26 124.35(18) . . ?
C1 C2 C3 118.90(17) . . ?
C26 C2 C3 116.54(18) . . ?
C4 C3 C8 119.54(18) . . ?
C4 C3 C2 123.04(18) . . ?
C8 C3 C2 117.41(18) . . ?
C5 C4 C3 122.11(18) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
N4 C5 C4 120.53(18) . . ?
N4 C5 C6 121.22(17) . . ?
C4 C5 C6 118.23(18) . . ?
C7 C6 C5 118.62(18) . . ?
C7 C6 C19 118.42(18) . . ?
C5 C6 C19 122.72(18) . . ?
C6 C7 C8 123.46(19) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C3 117.55(18) . . ?
C7 C8 C9 123.77(18) . . ?
C3 C8 C9 118.63(17) . . ?
N1 C9 C8 123.13(18) . . ?
N1 C9 C10 117.39(18) . . ?
C8 C9 C10 119.47(18) . . ?
C11 C10 C9 126.1(2) . . ?
C11 C10 H10 116.9 . . ?
C9 C10 H10 116.9 . . ?
C10 C11 C12 125.60(19) . . ?
C10 C11 H11 117.2 . . ?
C12 C11 H11 117.2 . . ?
C17 C12 C13 116.98(19) . . ?
C17 C12 C11 120.15(19) . . ?
C13 C12 C11 122.87(18) . . ?
C14 C13 C12 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
O1 C15 C16 125.2(2) . . ?
O1 C15 C14 115.1(2) . . ?
C16 C15 C14 119.7(2) . . ?
C15 C16 C17 119.4(2) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 122.2(2) . . ?
C12 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 117.39(19) . . ?
C20 C19 C6 120.40(18) . . ?
C24 C19 C6 122.16(19) . . ?
C19 C20 C21 122.2(2) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
O2 C22 C21 124.8(2) . . ?
O2 C22 C23 115.53(19) . . ?
C21 C22 C23 119.65(19) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 121.1(2) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 C2 173.9(2) . . ?
N3 C27 C28 103.30(19) . . ?
N3 C27 H27A 111.1 . . ?
C28 C27 H27A 111.1 . . ?
N3 C27 H27B 111.1 . . ?
C28 C27 H27B 111.1 . . ?
H27A C27 H27B 109.1 . . ?
C29 C28 C27 105.9(2) . . ?
C29 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C28 C29 C30 105.1(2) . . ?
C28 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
N3 C30 C29 103.0(2) . . ?
N3 C30 H30A 111.2 . . ?
C29 C30 H30A 111.2 . . ?
N3 C30 H30B 111.2 . . ?
C29 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
N4 C31 C32 104.36(17) . . ?
N4 C31 H31A 110.9 . . ?
C32 C31 H31A 110.9 . . ?
N4 C31 H31B 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
C31 C32 C33 102.63(17) . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
C34 C33 C32 103.15(18) . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
N4 C34 C33 104.41(17) . . ?
N4 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
N4 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?

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
C30 N3 C1 N1 161.49(19) . . . . ?
C27 N3 C1 N1 -0.9(3) . . . . ?
C30 N3 C1 C2 -20.4(3) . . . . ?
C27 N3 C1 C2 177.12(19) . . . . ?
C9 N1 C1 N3 -175.81(17) . . . . ?
C9 N1 C1 C2 6.1(3) . . . . ?
N3 C1 C2 C26 -15.1(3) . . . . ?
N1 C1 C2 C26 162.83(19) . . . . ?
N3 C1 C2 C3 170.29(18) . . . . ?
N1 C1 C2 C3 -11.8(3) . . . . ?
C1 C2 C3 C4 -173.21(18) . . . . ?
C26 C2 C3 C4 11.8(3) . . . . ?
C1 C2 C3 C8 7.9(3) . . . . ?
C26 C2 C3 C8 -167.11(18) . . . . ?
C8 C3 C4 C5 -1.3(3) . . . . ?
C2 C3 C4 C5 179.87(18) . . . . ?
C31 N4 C5 C4 -0.3(3) . . . . ?
C34 N4 C5 C4 -147.39(19) . . . . ?
C31 N4 C5 C6 -178.71(17) . . . . ?
C34 N4 C5 C6 34.2(3) . . . . ?
C3 C4 C5 N4 176.79(18) . . . . ?
C3 C4 C5 C6 -4.8(3) . . . . ?
N4 C5 C6 C7 -173.68(18) . . . . ?
C4 C5 C6 C7 7.9(3) . . . . ?
N4 C5 C6 C19 12.0(3) . . . . ?
C4 C5 C6 C19 -166.46(19) . . . . ?
C5 C6 C7 C8 -5.2(3) . . . . ?
C19 C6 C7 C8 169.38(18) . . . . ?
C6 C7 C8 C3 -0.8(3) . . . . ?
C6 C7 C8 C9 -178.39(19) . . . . ?
C4 C3 C8 C7 4.1(3) . . . . ?
C2 C3 C8 C7 -176.95(18) . . . . ?
C4 C3 C8 C9 -178.17(18) . . . . ?
C2 C3 C8 C9 0.7(3) . . . . ?
C1 N1 C9 C8 3.3(3) . . . . ?
C1 N1 C9 C10 -176.18(16) . . . . ?
C7 C8 C9 N1 170.86(18) . . . . ?
C3 C8 C9 N1 -6.7(3) . . . . ?
C7 C8 C9 C10 -9.7(3) . . . . ?
C3 C8 C9 C10 172.79(17) . . . . ?
N1 C9 C10 C11 -24.1(3) . . . . ?
C8 C9 C10 C11 156.4(2) . . . . ?
C9 C10 C11 C12 177.42(18) . . . . ?
C10 C11 C12 C17 176.67(19) . . . . ?
C10 C11 C12 C13 -3.5(3) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?
C11 C12 C13 C14 179.84(19) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C18 O1 C15 C16 -0.5(4) . . . . ?
C18 O1 C15 C14 179.0(2) . . . . ?
C13 C14 C15 O1 -179.7(2) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
O1 C15 C16 C17 179.3(2) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C13 C12 C17 C16 0.0(3) . . . . ?
C11 C12 C17 C16 179.83(19) . . . . ?
C15 C16 C17 C12 0.3(3) . . . . ?
C7 C6 C19 C20 -116.5(2) . . . . ?
C5 C6 C19 C20 57.9(3) . . . . ?
C7 C6 C19 C24 61.2(3) . . . . ?
C5 C6 C19 C24 -124.4(2) . . . . ?
C24 C19 C20 C21 2.0(3) . . . . ?
C6 C19 C20 C21 179.8(2) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C25 O2 C22 C21 2.7(3) . . . . ?
C25 O2 C22 C23 -177.9(2) . . . . ?
C20 C21 C22 O2 177.5(2) . . . . ?
C20 C21 C22 C23 -1.9(3) . . . . ?
O2 C22 C23 C24 -177.9(2) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C20 C19 C24 C23 -2.4(3) . . . . ?
C6 C19 C24 C23 179.9(2) . . . . ?
C1 N3 C27 C28 172.3(2) . . . . ?
C30 N3 C27 C28 8.0(3) . . . . ?
N3 C27 C28 C29 -26.2(3) . . . . ?
C27 C28 C29 C30 34.4(4) . . . . ?
C1 N3 C30 C29 -152.0(2) . . . . ?
C27 N3 C30 C29 12.2(3) . . . . ?
C28 C29 C30 N3 -28.5(3) . . . . ?
C5 N4 C31 C32 -165.21(18) . . . . ?
C34 N4 C31 C32 -14.6(2) . . . . ?
N4 C31 C32 C33 33.2(2) . . . . ?
C31 C32 C33 C34 -39.5(2) . . . . ?
C5 N4 C34 C33 139.99(19) . . . . ?
C31 N4 C34 C33 -10.2(2) . . . . ?
C32 C33 C34 N4 30.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30A O2 0.98 2.55 3.211(3) 124.9 1_554
C30 H30A O2 0.98 2.55 3.211(3) 124.9 1_554

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.037

_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_ddz21106_0m
_database_code_depnum_ccdc_archive 'CCDC 2161241'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-13 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 H32 N6'
_chemical_formula_weight         548.67

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      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                   8.7218(11)
_cell_length_b                   12.9533(15)
_cell_length_c                   14.4264(17)
_cell_angle_alpha                69.115(3)
_cell_angle_beta                 79.040(3)
_cell_angle_gamma                79.308(3)
_cell_volume                     1482.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4682
_cell_measurement_theta_min      4.797
_cell_measurement_theta_max      48.373

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6600
_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            34528
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.632
_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             5518
_reflns_number_gt                2821
_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)+(0.0606P)²+0.5381P] 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         5518
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1850
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.7460(3) 0.47070(19) 0.33326(18) 0.0612(7) Uani 1 1 d . . . . .
N2 N 0.8824(3) 0.2987(2) 0.33628(19) 0.0695(8) Uani 1 1 d . . . . .
N3 N 0.9278(4) 0.1589(2) 0.6030(2) 0.0907(10) Uani 1 1 d . . . . .
N4 N 0.7881(4) 0.4904(2) 0.7663(2) 0.0753(8) Uani 1 1 d . . . . .
N5 N 0.4199(4) 1.1730(3) 0.2566(3) 0.1138(12) Uani 1 1 d . . . . .
N6 N 0.1327(5) 1.0966(4) -0.0867(3) 0.1403(16) Uani 1 1 d . . . . .
C1 C 0.8299(4) 0.3762(2) 0.3844(2) 0.0583(8) Uani 1 1 d . . . . .
C2 C 0.8484(4) 0.3546(2) 0.4839(2) 0.0597(8) Uani 1 1 d . . . . .
C3 C 0.8005(3) 0.4420(2) 0.5265(2) 0.0582(8) Uani 1 1 d . . . . .
C4 C 0.8225(4) 0.4229(3) 0.6258(2) 0.0661(9) Uani 1 1 d . . . . .
H4 H 0.8744 0.3551 0.6620 0.079 Uiso 1 1 calc R U . . .
C5 C 0.7680(4) 0.5035(3) 0.6696(2) 0.0644(8) Uani 1 1 d . . . . .
C6 C 0.6968(4) 0.6088(3) 0.6092(2) 0.0678(9) Uani 1 1 d . . . . .
H6 H 0.6623 0.6647 0.6375 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6775(4) 0.6309(2) 0.5132(2) 0.0628(8) Uani 1 1 d . . . . .
C8 C 0.7229(3) 0.5437(2) 0.4687(2) 0.0571(8) Uani 1 1 d . . . . .
C9 C 0.6881(4) 0.5500(2) 0.3744(2) 0.0576(8) Uani 1 1 d . . . . .
C10 C 0.5823(4) 0.6411(2) 0.3151(2) 0.0610(8) Uani 1 1 d . . . . .
H10 H 0.5020 0.6771 0.3495 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5928(4) 0.6757(2) 0.2167(2) 0.0654(9) Uani 1 1 d . . . . .
H11 H 0.6735 0.6386 0.1836 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4921(4) 0.7654(2) 0.1542(2) 0.0623(8) Uani 1 1 d . . . . .
C13 C 0.3703(4) 0.8312(3) 0.1927(3) 0.0741(10) Uani 1 1 d . . . . .
H13 H 0.3520 0.8185 0.2613 0.089 Uiso 1 1 calc R U . . .
C14 C 0.2771(4) 0.9143(3) 0.1313(3) 0.0824(11) Uani 1 1 d . . . . .
H14 H 0.1964 0.9568 0.1590 0.099 Uiso 1 1 calc R U . . .
C15 C 0.3005(4) 0.9364(3) 0.0290(3) 0.0810(10) Uani 1 1 d . . . . .
C16 C 0.4200(5) 0.8728(3) -0.0108(3) 0.0922(12) Uani 1 1 d . . . . .
H16 H 0.4374 0.8862 -0.0795 0.111 Uiso 1 1 calc R U . . .
C17 C 0.5143(4) 0.7891(3) 0.0509(3) 0.0800(10) Uani 1 1 d . . . . .
H17 H 0.5952 0.7472 0.0226 0.096 Uiso 1 1 calc R U . . .
C18 C 0.2054(5) 1.0256(4) -0.0349(3) 0.1054(14) Uani 1 1 d . . . . .
C19 C 0.6201(4) 0.7494(2) 0.4575(2) 0.0587(8) Uani 1 1 d . . . . .
C20 C 0.4821(4) 0.8029(2) 0.4945(2) 0.0647(8) Uani 1 1 d . . . . .
H20 H 0.4245 0.7644 0.5541 0.078 Uiso 1 1 calc R U . . .
C21 C 0.4288(4) 0.9126(3) 0.4440(3) 0.0671(9) Uani 1 1 d . . . . .
H21 H 0.3355 0.9474 0.4691 0.080 Uiso 1 1 calc R U . . .
C22 C 0.5155(4) 0.9699(2) 0.3561(3) 0.0629(8) Uani 1 1 d . . . . .
C23 C 0.6552(4) 0.9185(2) 0.3201(2) 0.0679(9) Uani 1 1 d . . . . .
H23 H 0.7147 0.9578 0.2617 0.081 Uiso 1 1 calc R U . . .
C24 C 0.7063(4) 0.8092(2) 0.3707(3) 0.0664(9) Uani 1 1 d . . . . .
H24 H 0.8006 0.7750 0.3460 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4614(4) 1.0831(3) 0.3015(3) 0.0801(10) Uani 1 1 d . . . . .
C26 C 0.8799(5) 0.3885(3) 0.8220(3) 0.0863(11) Uani 1 1 d . . . . .
H26A H 0.9714 0.3699 0.7781 0.104 Uiso 1 1 calc R U . . .
H26B H 0.8166 0.3276 0.8457 0.104 Uiso 1 1 calc R U . . .
C27 C 0.9322(6) 0.4030(4) 0.9096(3) 0.1104(15) Uani 1 1 d . . . . .
H27A H 1.0081 0.4559 0.8851 0.133 Uiso 1 1 calc R U . . .
H27B H 0.9840 0.3323 0.9492 0.133 Uiso 1 1 calc R U . . .
C28 C 0.7953(7) 0.4439(4) 0.9756(3) 0.1225(17) Uani 1 1 d . . . . .
H28A H 0.7261 0.3868 1.0074 0.147 Uiso 1 1 calc R U . . .
H28B H 0.8348 0.4583 1.0277 0.147 Uiso 1 1 calc R U . . .
C29 C 0.7056(6) 0.5477(3) 0.9150(3) 0.1042(14) Uani 1 1 d . . . . .
H29A H 0.7713 0.6073 0.8896 0.125 Uiso 1 1 calc R U . . .
H29B H 0.6139 0.5698 0.9569 0.125 Uiso 1 1 calc R U . . .
C30 C 0.6539(5) 0.5295(3) 0.8284(3) 0.0868(11) Uani 1 1 d . . . . .
H30A H 0.5802 0.4749 0.8541 0.104 Uiso 1 1 calc R U . . .
H30B H 0.6003 0.5987 0.7878 0.104 Uiso 1 1 calc R U . . .
C31 C 0.8960(4) 0.2466(3) 0.5475(3) 0.0684(9) Uani 1 1 d . . . . .
C32 C 0.8299(5) 0.3160(3) 0.2415(3) 0.0803(10) Uani 1 1 d . . . . .
H32A H 0.9031 0.3559 0.1866 0.096 Uiso 1 1 calc R U . . .
H32B H 0.7272 0.3604 0.2379 0.096 Uiso 1 1 calc R U . . .
C33 C 0.8204(5) 0.2045(3) 0.2328(3) 0.0874(11) Uani 1 1 d . . . . .
H33A H 0.7378 0.1690 0.2830 0.105 Uiso 1 1 calc R U . . .
H33B H 0.7929 0.2160 0.1674 0.105 Uiso 1 1 calc R U . . .
C34 C 0.9740(5) 0.1289(3) 0.2465(3) 0.0947(12) Uani 1 1 d . . . . .
H34A H 1.0539 0.1593 0.1914 0.114 Uiso 1 1 calc R U . . .
H34B H 0.9614 0.0561 0.2462 0.114 Uiso 1 1 calc R U . . .
C35 C 1.0262(4) 0.1170(3) 0.3442(3) 0.0861(11) Uani 1 1 d . . . . .
H35A H 0.9521 0.0793 0.3998 0.103 Uiso 1 1 calc R U . . .
H35B H 1.1288 0.0727 0.3501 0.103 Uiso 1 1 calc R U . . .
C36 C 1.0348(4) 0.2304(2) 0.3477(3) 0.0720(9) Uani 1 1 d . . . . .
H36A H 1.0659 0.2229 0.4111 0.086 Uiso 1 1 calc R U . . .
H36B H 1.1135 0.2662 0.2944 0.086 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 C9 1.338(3) . ?
N1 C1 1.344(3) . ?
N2 C1 1.380(4) . ?
N2 C32 1.453(4) . ?
N2 C36 1.456(4) . ?
N3 C31 1.152(4) . ?
N4 C5 1.386(4) . ?
N4 C26 1.458(4) . ?
N4 C30 1.460(4) . ?
N5 C25 1.140(4) . ?
N6 C18 1.132(4) . ?
C1 C2 1.396(4) . ?
C2 C31 1.409(4) . ?
C2 C3 1.435(4) . ?
C3 C4 1.408(4) . ?
C3 C8 1.410(4) . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.432(4) . ?
C6 C7 1.348(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.450(4) . ?
C7 C19 1.497(4) . ?
C8 C9 1.421(4) . ?
C9 C10 1.467(4) . ?
C10 C11 1.318(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.452(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(4) . ?
C12 C17 1.393(4) . ?
C13 C14 1.369(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(5) . ?
C15 C18 1.431(5) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C24 1.379(4) . ?
C19 C20 1.386(4) . ?
C20 C21 1.382(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(4) . ?
C22 C25 1.433(4) . ?
C23 C24 1.374(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C27 1.504(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.518(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.489(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.511(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 C33 1.512(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.507(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.511(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.503(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?

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 120.5(3) . . ?
C1 N2 C32 119.7(2) . . ?
C1 N2 C36 121.8(3) . . ?
C32 N2 C36 112.7(3) . . ?
C5 N4 C26 118.0(3) . . ?
C5 N4 C30 117.3(3) . . ?
C26 N4 C30 113.3(3) . . ?
N1 C1 N2 116.2(3) . . ?
N1 C1 C2 121.0(3) . . ?
N2 C1 C2 122.5(3) . . ?
C1 C2 C31 122.2(3) . . ?
C1 C2 C3 119.2(3) . . ?
C31 C2 C3 118.2(3) . . ?
C4 C3 C8 121.6(3) . . ?
C4 C3 C2 120.1(3) . . ?
C8 C3 C2 118.1(3) . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 N4 123.4(3) . . ?
C4 C5 C6 117.7(3) . . ?
N4 C5 C6 118.8(3) . . ?
C7 C6 C5 123.2(3) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 C19 115.8(3) . . ?
C8 C7 C19 124.5(3) . . ?
C3 C8 C9 117.5(3) . . ?
C3 C8 C7 117.0(3) . . ?
C9 C8 C7 125.4(3) . . ?
N1 C9 C8 122.4(3) . . ?
N1 C9 C10 114.0(3) . . ?
C8 C9 C10 123.5(3) . . ?
C11 C10 C9 124.8(3) . . ?
C11 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C10 C11 C12 127.1(3) . . ?
C10 C11 H11 116.4 . . ?
C12 C11 H11 116.4 . . ?
C13 C12 C17 116.7(3) . . ?
C13 C12 C11 123.0(3) . . ?
C17 C12 C11 120.3(3) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 C18 120.5(4) . . ?
C14 C15 C18 120.9(4) . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 122.0(3) . . ?
C16 C17 H17 119.0 . . ?
C12 C17 H17 119.0 . . ?
N6 C18 C15 178.7(5) . . ?
C24 C19 C20 118.5(3) . . ?
C24 C19 C7 120.8(3) . . ?
C20 C19 C7 120.6(3) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 C25 119.5(3) . . ?
C21 C22 C25 120.4(3) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
N5 C25 C22 178.9(4) . . ?
N4 C26 C27 110.5(3) . . ?
N4 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 112.1(4) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 110.4(4) . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 110.4(3) . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
N4 C30 C29 111.3(3) . . ?
N4 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
N4 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N3 C31 C2 176.3(4) . . ?
N2 C32 C33 109.5(3) . . ?
N2 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
N2 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 111.7(3) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C35 110.3(3) . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 109.6(3) . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
N2 C36 C35 110.2(3) . . ?
N2 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
N2 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?

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 N2 179.0(3) . . . . ?
C9 N1 C1 C2 5.0(4) . . . . ?
C32 N2 C1 N1 -7.5(4) . . . . ?
C36 N2 C1 N1 143.8(3) . . . . ?
C32 N2 C1 C2 166.4(3) . . . . ?
C36 N2 C1 C2 -42.3(4) . . . . ?
N1 C1 C2 C31 162.0(3) . . . . ?
N2 C1 C2 C31 -11.6(5) . . . . ?
N1 C1 C2 C3 -10.7(4) . . . . ?
N2 C1 C2 C3 175.7(3) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
C31 C2 C3 C4 8.9(4) . . . . ?
C1 C2 C3 C8 5.8(4) . . . . ?
C31 C2 C3 C8 -167.2(3) . . . . ?
C8 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C5 -175.8(3) . . . . ?
C3 C4 C5 N4 -179.0(3) . . . . ?
C3 C4 C5 C6 -3.5(5) . . . . ?
C26 N4 C5 C4 3.8(5) . . . . ?
C30 N4 C5 C4 -137.5(3) . . . . ?
C26 N4 C5 C6 -171.7(3) . . . . ?
C30 N4 C5 C6 47.0(4) . . . . ?
C4 C5 C6 C7 1.8(5) . . . . ?
N4 C5 C6 C7 177.5(3) . . . . ?
C5 C6 C7 C8 3.1(5) . . . . ?
C5 C6 C7 C19 -172.4(3) . . . . ?
C4 C3 C8 C9 -172.0(3) . . . . ?
C2 C3 C8 C9 4.1(4) . . . . ?
C4 C3 C8 C7 4.6(4) . . . . ?
C2 C3 C8 C7 -179.3(3) . . . . ?
C6 C7 C8 C3 -6.2(4) . . . . ?
C19 C7 C8 C3 168.9(3) . . . . ?
C6 C7 C8 C9 170.1(3) . . . . ?
C19 C7 C8 C9 -14.8(5) . . . . ?
C1 N1 C9 C8 5.7(4) . . . . ?
C1 N1 C9 C10 -172.4(3) . . . . ?
C3 C8 C9 N1 -10.2(4) . . . . ?
C7 C8 C9 N1 173.6(3) . . . . ?
C3 C8 C9 C10 167.7(3) . . . . ?
C7 C8 C9 C10 -8.5(5) . . . . ?
N1 C9 C10 C11 -30.5(4) . . . . ?
C8 C9 C10 C11 151.5(3) . . . . ?
C9 C10 C11 C12 -179.7(3) . . . . ?
C10 C11 C12 C13 2.5(5) . . . . ?
C10 C11 C12 C17 -177.2(3) . . . . ?
C17 C12 C13 C14 0.4(5) . . . . ?
C11 C12 C13 C14 -179.3(3) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C13 C14 C15 C18 -178.1(4) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C18 C15 C16 C17 178.0(4) . . . . ?
C15 C16 C17 C12 0.4(6) . . . . ?
C13 C12 C17 C16 -0.5(5) . . . . ?
C11 C12 C17 C16 179.2(3) . . . . ?
C6 C7 C19 C24 122.1(3) . . . . ?
C8 C7 C19 C24 -53.2(4) . . . . ?
C6 C7 C19 C20 -55.3(4) . . . . ?
C8 C7 C19 C20 129.4(3) . . . . ?
C24 C19 C20 C21 2.1(5) . . . . ?
C7 C19 C20 C21 179.5(3) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C20 C21 C22 C25 178.9(3) . . . . ?
C21 C22 C23 C24 1.5(5) . . . . ?
C25 C22 C23 C24 -178.5(3) . . . . ?
C22 C23 C24 C19 -0.1(5) . . . . ?
C20 C19 C24 C23 -1.7(5) . . . . ?
C7 C19 C24 C23 -179.1(3) . . . . ?
C5 N4 C26 C27 162.3(3) . . . . ?
C30 N4 C26 C27 -54.9(4) . . . . ?
N4 C26 C27 C28 53.3(5) . . . . ?
C26 C27 C28 C29 -54.3(5) . . . . ?
C27 C28 C29 C30 54.8(5) . . . . ?
C5 N4 C30 C29 -160.1(3) . . . . ?
C26 N4 C30 C29 56.8(4) . . . . ?
C28 C29 C30 N4 -56.2(5) . . . . ?
C1 N2 C32 C33 -148.0(3) . . . . ?
C36 N2 C32 C33 58.2(4) . . . . ?
N2 C32 C33 C34 -54.7(4) . . . . ?
C32 C33 C34 C35 54.4(4) . . . . ?
C33 C34 C35 C36 -55.3(4) . . . . ?
C1 N2 C36 C35 146.1(3) . . . . ?
C32 N2 C36 C35 -60.7(4) . . . . ?
C34 C35 C36 N2 57.9(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
C36 H36A N3 0.97 2.70 3.446(5) 134.5 .
C36 H36A N3 0.97 2.70 3.446(5) 134.5 .

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.169
_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_dd21005_0m
_database_code_depnum_ccdc_archive 'CCDC 2161236'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 N6'
_chemical_formula_weight         520.62

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'

_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                   8.6436(4)
_cell_length_b                   13.9559(6)
_cell_length_c                   23.8230(10)
_cell_angle_alpha                100.8030(10)
_cell_angle_beta                 93.3960(10)
_cell_angle_gamma                105.4040(10)
_cell_volume                     2703.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      4.921
_cell_measurement_theta_max      54.696

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6946
_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            54303
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         26.000
_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             10617
_reflns_number_gt                6581
_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)+(0.0632P)²+0.7445P] 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       0.0092(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10617
_refine_ls_number_parameters     722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 0.2904(2) 0.70673(13) 0.52886(7) 0.0491(4) Uani 1 1 d . . . . .
N2 N 0.4470(2) 0.79361(13) 0.61326(7) 0.0568(5) Uani 1 1 d . . . . .
N3 N 0.2848(2) 0.24471(13) 0.52264(7) 0.0563(5) Uani 1 1 d . . . . .
N4 N 0.4756(3) 0.58590(16) 0.68821(8) 0.0742(6) Uani 1 1 d . . . . .
N5 N -0.3490(3) 0.7501(2) 0.19070(10) 0.0959(8) Uani 1 1 d . . . . .
N6 N -0.0878(3) 0.39015(19) 0.16750(9) 0.0945(8) Uani 1 1 d . . . . .
C1 C 0.3805(2) 0.70295(15) 0.57649(8) 0.0454(5) Uani 1 1 d . . . . .
C2 C 0.3920(2) 0.60999(15) 0.58774(8) 0.0454(5) Uani 1 1 d . . . . .
C3 C 0.3294(2) 0.51919(15) 0.54447(8) 0.0428(5) Uani 1 1 d . . . . .
C4 C 0.3445(2) 0.42572(15) 0.55357(8) 0.0468(5) Uani 1 1 d . . . . .
H4 H 0.4026 0.4237 0.5872 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2752(2) 0.33658(15) 0.51375(8) 0.0461(5) Uani 1 1 d . . . . .
C6 C 0.1968(3) 0.34310(16) 0.46113(8) 0.0489(5) Uani 1 1 d . . . . .
H6 H 0.1521 0.2837 0.4335 0.059 Uiso 1 1 calc R U . . .
C7 C 0.1844(2) 0.43344(15) 0.44949(8) 0.0439(5) Uani 1 1 d . . . . .
C8 C 0.2444(2) 0.52536(15) 0.49257(8) 0.0419(5) Uani 1 1 d . . . . .
C9 C 0.2197(2) 0.62167(15) 0.49001(8) 0.0442(5) Uani 1 1 d . . . . .
C10 C 0.1074(2) 0.63278(16) 0.44432(8) 0.0460(5) Uani 1 1 d . . . . .
H10 H 0.0198 0.5767 0.4289 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1202(3) 0.71574(16) 0.42333(9) 0.0517(5) Uani 1 1 d . . . . .
H11 H 0.2024 0.7736 0.4409 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0159(3) 0.72354(15) 0.37495(9) 0.0477(5) Uani 1 1 d . . . . .
C13 C 0.0353(3) 0.81526(17) 0.35783(10) 0.0659(7) Uani 1 1 d . . . . .
H13 H 0.1133 0.8727 0.3785 0.079 Uiso 1 1 calc R U . . .
C14 C -0.0583(3) 0.82361(19) 0.31081(11) 0.0699(7) Uani 1 1 d . . . . .
H14 H -0.0425 0.8860 0.3002 0.084 Uiso 1 1 calc R U . . .
C15 C -0.1749(3) 0.73950(18) 0.27975(9) 0.0574(6) Uani 1 1 d . . . . .
C16 C -0.1964(3) 0.64792(18) 0.29645(9) 0.0604(6) Uani 1 1 d . . . . .
H16 H -0.2756 0.5909 0.2761 0.072 Uiso 1 1 calc R U . . .
C17 C -0.1024(3) 0.64002(16) 0.34271(9) 0.0550(6) Uani 1 1 d . . . . .
H17 H -0.1180 0.5772 0.3528 0.066 Uiso 1 1 calc R U . . .
C18 C 0.1198(2) 0.42806(15) 0.38909(8) 0.0442(5) Uani 1 1 d . . . . .
C19 C 0.2073(3) 0.48772(16) 0.35490(8) 0.0494(5) Uani 1 1 d . . . . .
H19 H 0.3046 0.5356 0.3706 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1524(3) 0.47723(17) 0.29814(9) 0.0539(6) Uani 1 1 d . . . . .
H20 H 0.2128 0.5175 0.2757 0.065 Uiso 1 1 calc R U . . .
C21 C 0.0070(3) 0.40655(17) 0.27441(9) 0.0525(6) Uani 1 1 d . . . . .
C22 C -0.0829(3) 0.34646(17) 0.30772(9) 0.0550(6) Uani 1 1 d . . . . .
H22 H -0.1810 0.2994 0.2920 0.066 Uiso 1 1 calc R U . . .
C23 C -0.0261(3) 0.35696(16) 0.36441(9) 0.0509(5) Uani 1 1 d . . . . .
H23 H -0.0859 0.3159 0.3867 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4104(3) 0.88720(17) 0.60526(10) 0.0681(7) Uani 1 1 d . . . . .
H24A H 0.2950 0.8788 0.6017 0.082 Uiso 1 1 calc R U . . .
H24B H 0.4539 0.9087 0.5716 0.082 Uiso 1 1 calc R U . . .
C25 C 0.4953(4) 0.9622(2) 0.66044(11) 0.0820(8) Uani 1 1 d . . . . .
H25A H 0.5256 1.0314 0.6545 0.098 Uiso 1 1 calc R U . . .
H25B H 0.4269 0.9582 0.6913 0.098 Uiso 1 1 calc R U . . .
C26 C 0.6421(3) 0.92811(18) 0.67353(11) 0.0731(7) Uani 1 1 d . . . . .
H26A H 0.6866 0.9538 0.7136 0.088 Uiso 1 1 calc R U . . .
H26B H 0.7250 0.9504 0.6493 0.088 Uiso 1 1 calc R U . . .
C27 C 0.5764(3) 0.81360(17) 0.66024(9) 0.0595(6) Uani 1 1 d . . . . .
H27A H 0.6591 0.7815 0.6481 0.071 Uiso 1 1 calc R U . . .
H27B H 0.5343 0.7894 0.6934 0.071 Uiso 1 1 calc R U . . .
C28 C 0.3836(3) 0.23428(17) 0.57155(9) 0.0610(6) Uani 1 1 d . . . . .
H28A H 0.3386 0.2513 0.6072 0.073 Uiso 1 1 calc R U . . .
H28B H 0.4934 0.2775 0.5746 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3787(4) 0.1243(2) 0.55817(14) 0.1033(11) Uani 1 1 d . . . . .
H29A H 0.4727 0.1154 0.5399 0.124 Uiso 1 1 calc R U . . .
H29B H 0.3768 0.0980 0.5931 0.124 Uiso 1 1 calc R U . . .
C30 C 0.2299(4) 0.0712(2) 0.51894(13) 0.0991(11) Uani 1 1 d . . . . .
H30A H 0.1396 0.0500 0.5404 0.119 Uiso 1 1 calc R U . . .
H30B H 0.2432 0.0117 0.4935 0.119 Uiso 1 1 calc R U . . .
C31 C 0.2023(3) 0.14787(17) 0.48506(10) 0.0698(7) Uani 1 1 d . . . . .
H31A H 0.2483 0.1401 0.4489 0.084 Uiso 1 1 calc R U . . .
H31B H 0.0880 0.1409 0.4773 0.084 Uiso 1 1 calc R U . . .
C32 C 0.4436(3) 0.59923(16) 0.64336(9) 0.0522(5) Uani 1 1 d . . . . .
C33 C -0.2714(3) 0.7463(2) 0.23011(11) 0.0708(7) Uani 1 1 d . . . . .
C34 C -0.0484(3) 0.39632(18) 0.21482(10) 0.0662(7) Uani 1 1 d . . . . .
N7 N 0.7699(2) 0.80022(13) -0.02234(7) 0.0509(4) Uani 1 1 d . . . . .
N8 N 0.6376(2) 0.70841(14) -0.10917(8) 0.0611(5) Uani 1 1 d . . . . .
N9 N 0.6857(2) 1.24533(13) -0.01246(7) 0.0582(5) Uani 1 1 d . . . . .
N10 N 0.5502(3) 0.90621(16) -0.18221(8) 0.0787(7) Uani 1 1 d . . . . .
N11 N 1.3988(3) 0.7216(2) 0.30224(11) 0.1019(9) Uani 1 1 d . . . . .
N12 N 0.9872(3) 1.10415(19) 0.35007(9) 0.0902(8) Uani 1 1 d . . . . .
C35 C 0.6807(3) 0.79921(16) -0.07132(8) 0.0489(5) Uani 1 1 d . . . . .
C36 C 0.6473(3) 0.88738(16) -0.08165(8) 0.0476(5) Uani 1 1 d . . . . .
C37 C 0.6899(2) 0.97725(15) -0.03696(8) 0.0443(5) Uani 1 1 d . . . . .
C38 C 0.6575(3) 1.06719(16) -0.04543(9) 0.0491(5) Uani 1 1 d . . . . .
H38 H 0.5999 1.0670 -0.0797 0.059 Uiso 1 1 calc R U . . .
C39 C 0.7093(3) 1.15593(16) -0.00402(8) 0.0485(5) Uani 1 1 d . . . . .
C40 C 0.7833(3) 1.15161(16) 0.05007(9) 0.0519(5) Uani 1 1 d . . . . .
H40 H 0.8147 1.2103 0.0789 0.062 Uiso 1 1 calc R U . . .
C41 C 0.8098(2) 1.06416(16) 0.06115(8) 0.0477(5) Uani 1 1 d . . . . .
C42 C 0.7722(2) 0.97432(15) 0.01629(8) 0.0442(5) Uani 1 1 d . . . . .
C43 C 0.8177(2) 0.88403(16) 0.01878(8) 0.0468(5) Uani 1 1 d . . . . .
C44 C 0.9263(3) 0.87626(16) 0.06654(9) 0.0495(5) Uani 1 1 d . . . . .
H44 H 0.9990 0.9357 0.0875 0.059 Uiso 1 1 calc R U . . .
C45 C 0.9265(3) 0.78933(17) 0.08143(9) 0.0546(6) Uani 1 1 d . . . . .
H45 H 0.8528 0.7307 0.0599 0.066 Uiso 1 1 calc R U . . .
C46 C 1.0308(3) 0.77647(16) 0.12821(9) 0.0508(5) Uani 1 1 d . . . . .
C47 C 1.1486(3) 0.85695(17) 0.16299(9) 0.0571(6) Uani 1 1 d . . . . .
H47 H 1.1614 0.9224 0.1569 0.068 Uiso 1 1 calc R U . . .
C48 C 1.2465(3) 0.84220(18) 0.20601(9) 0.0609(6) Uani 1 1 d . . . . .
H48 H 1.3267 0.8971 0.2280 0.073 Uiso 1 1 calc R U . . .
C49 C 1.2266(3) 0.74610(18) 0.21688(9) 0.0585(6) Uani 1 1 d . . . . .
C50 C 1.1109(3) 0.66452(19) 0.18317(11) 0.0691(7) Uani 1 1 d . . . . .
H50 H 1.0977 0.5995 0.1900 0.083 Uiso 1 1 calc R U . . .
C51 C 1.0146(3) 0.67984(18) 0.13923(10) 0.0650(7) Uani 1 1 d . . . . .
H51 H 0.9372 0.6244 0.1165 0.078 Uiso 1 1 calc R U . . .
C52 C 0.8605(3) 1.06766(16) 0.12269(8) 0.0473(5) Uani 1 1 d . . . . .
C53 C 0.9943(3) 1.14317(17) 0.15341(9) 0.0553(6) Uani 1 1 d . . . . .
H53 H 1.0590 1.1883 0.1344 0.066 Uiso 1 1 calc R U . . .
C54 C 1.0319(3) 1.15181(17) 0.21148(9) 0.0595(6) Uani 1 1 d . . . . .
H54 H 1.1227 1.2017 0.2313 0.071 Uiso 1 1 calc R U . . .
C55 C 0.9346(3) 1.08624(17) 0.24036(9) 0.0553(6) Uani 1 1 d . . . . .
C56 C 0.8029(3) 1.00990(17) 0.21035(9) 0.0575(6) Uani 1 1 d . . . . .
H56 H 0.7387 0.9648 0.2295 0.069 Uiso 1 1 calc R U . . .
C57 C 0.7671(3) 1.00079(17) 0.15241(9) 0.0543(6) Uani 1 1 d . . . . .
H57 H 0.6787 0.9490 0.1326 0.065 Uiso 1 1 calc R U . . .
C58 C 0.6975(4) 0.62270(18) -0.09959(11) 0.0722(7) Uani 1 1 d . . . . .
H58A H 0.6581 0.5988 -0.0660 0.087 Uiso 1 1 calc R U . . .
H58B H 0.8146 0.6416 -0.0949 0.087 Uiso 1 1 calc R U . . .
C59 C 0.6291(5) 0.5436(2) -0.15364(12) 0.0972(11) Uani 1 1 d . . . . .
H59A H 0.6133 0.4756 -0.1466 0.117 Uiso 1 1 calc R U . . .
H59B H 0.6991 0.5526 -0.1837 0.117 Uiso 1 1 calc R U . . .
C60 C 0.4701(5) 0.5625(2) -0.16933(12) 0.1005(11) Uani 1 1 d . . . . .
H60A H 0.3895 0.5346 -0.1456 0.121 Uiso 1 1 calc R U . . .
H60B H 0.4305 0.5329 -0.2095 0.121 Uiso 1 1 calc R U . . .
C61 C 0.5103(4) 0.67759(18) -0.15770(10) 0.0768(8) Uani 1 1 d . . . . .
H61A H 0.5492 0.7037 -0.1908 0.092 Uiso 1 1 calc R U . . .
H61B H 0.4172 0.7006 -0.1474 0.092 Uiso 1 1 calc R U . . .
C62 C 0.5835(3) 1.25298(17) -0.06133(9) 0.0576(6) Uani 1 1 d . . . . .
H62A H 0.4793 1.2024 -0.0667 0.069 Uiso 1 1 calc R U . . .
H62B H 0.6345 1.2446 -0.0964 0.069 Uiso 1 1 calc R U . . .
C63 C 0.5664(4) 1.35865(19) -0.04464(12) 0.0827(8) Uani 1 1 d . . . . .
H63A H 0.5561 1.3871 -0.0784 0.099 Uiso 1 1 calc R U . . .
H63B H 0.4723 1.3585 -0.0244 0.099 Uiso 1 1 calc R U . . .
C64 C 0.7167(4) 1.4178(2) -0.00664(12) 0.0909(10) Uani 1 1 d . . . . .
H64A H 0.6995 1.4755 0.0193 0.109 Uiso 1 1 calc R U . . .
H64B H 0.8033 1.4422 -0.0291 0.109 Uiso 1 1 calc R U . . .
C65 C 0.7559(4) 1.34279(17) 0.02631(10) 0.0753(8) Uani 1 1 d . . . . .
H65A H 0.8717 1.3559 0.0347 0.090 Uiso 1 1 calc R U . . .
H65B H 0.7077 1.3459 0.0621 0.090 Uiso 1 1 calc R U . . .
C66 C 0.5902(3) 0.89548(16) -0.13748(10) 0.0564(6) Uani 1 1 d . . . . .
C67 C 1.3236(3) 0.7319(2) 0.26417(11) 0.0727(7) Uani 1 1 d . . . . .
C68 C 0.9658(3) 1.09691(19) 0.30146(10) 0.0664(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.332(2) . ?
N1 C1 1.355(2) . ?
N2 C1 1.355(3) . ?
N2 C24 1.465(3) . ?
N2 C27 1.466(3) . ?
N3 C5 1.361(3) . ?
N3 C31 1.448(3) . ?
N3 C28 1.456(3) . ?
N4 C32 1.149(3) . ?
N5 C33 1.139(3) . ?
N6 C34 1.139(3) . ?
C1 C2 1.400(3) . ?
C2 C32 1.421(3) . ?
C2 C3 1.429(3) . ?
C3 C4 1.399(3) . ?
C3 C8 1.429(3) . ?
C4 C5 1.379(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.419(3) . ?
C6 C7 1.370(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.435(3) . ?
C7 C18 1.493(3) . ?
C8 C9 1.428(3) . ?
C9 C10 1.473(3) . ?
C10 C11 1.326(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.459(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(3) . ?
C12 C17 1.390(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(3) . ?
C15 C33 1.439(3) . ?
C16 C17 1.369(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.386(3) . ?
C18 C23 1.396(3) . ?
C19 C20 1.374(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(3) . ?
C21 C34 1.440(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.524(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.505(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.511(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.496(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.473(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.513(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
N7 C43 1.328(2) . ?
N7 C35 1.356(3) . ?
N8 C35 1.356(3) . ?
N8 C61 1.464(3) . ?
N8 C58 1.473(3) . ?
N9 C39 1.365(3) . ?
N9 C65 1.448(3) . ?
N9 C62 1.457(3) . ?
N10 C66 1.149(3) . ?
N11 C67 1.138(3) . ?
N12 C68 1.143(3) . ?
C35 C36 1.397(3) . ?
C36 C66 1.426(3) . ?
C36 C37 1.432(3) . ?
C37 C38 1.403(3) . ?
C37 C42 1.430(3) . ?
C38 C39 1.379(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.423(3) . ?
C40 C41 1.369(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.435(3) . ?
C41 C52 1.493(3) . ?
C42 C43 1.426(3) . ?
C43 C44 1.470(3) . ?
C44 C45 1.327(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.459(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.389(3) . ?
C46 C51 1.394(3) . ?
C47 C48 1.370(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.381(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.378(3) . ?
C49 C67 1.439(3) . ?
C50 C51 1.382(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.393(3) . ?
C52 C53 1.395(3) . ?
C53 C54 1.378(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.383(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.384(3) . ?
C55 C68 1.437(3) . ?
C56 C57 1.371(3) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.502(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.505(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.517(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.502(3) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.483(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.514(3) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?

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 119.88(18) . . ?
C1 N2 C24 122.40(18) . . ?
C1 N2 C27 125.36(18) . . ?
C24 N2 C27 111.78(17) . . ?
C5 N3 C31 124.74(17) . . ?
C5 N3 C28 122.62(17) . . ?
C31 N3 C28 112.63(17) . . ?
N1 C1 N2 115.19(18) . . ?
N1 C1 C2 121.06(18) . . ?
N2 C1 C2 123.59(18) . . ?
C1 C2 C32 122.44(18) . . ?
C1 C2 C3 119.64(17) . . ?
C32 C2 C3 117.36(18) . . ?
C4 C3 C2 121.02(17) . . ?
C4 C3 C8 120.68(18) . . ?
C2 C3 C8 118.24(18) . . ?
C5 C4 C3 121.50(18) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
N3 C5 C4 122.25(18) . . ?
N3 C5 C6 119.87(18) . . ?
C4 C5 C6 117.85(19) . . ?
C7 C6 C5 122.56(19) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 119.86(18) . . ?
C6 C7 C18 115.07(17) . . ?
C8 C7 C18 124.84(18) . . ?
C9 C8 C3 116.48(17) . . ?
C9 C8 C7 126.18(17) . . ?
C3 C8 C7 117.24(18) . . ?
N1 C9 C8 123.58(17) . . ?
N1 C9 C10 114.96(18) . . ?
C8 C9 C10 121.42(18) . . ?
C11 C10 C9 125.7(2) . . ?
C11 C10 H10 117.2 . . ?
C9 C10 H10 117.2 . . ?
C10 C11 C12 125.3(2) . . ?
C10 C11 H11 117.4 . . ?
C12 C11 H11 117.4 . . ?
C13 C12 C17 116.91(19) . . ?
C13 C12 C11 120.8(2) . . ?
C17 C12 C11 122.30(19) . . ?
C14 C13 C12 121.7(2) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 118.9(2) . . ?
C14 C15 C33 120.8(2) . . ?
C16 C15 C33 120.2(2) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 121.7(2) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C19 C18 C23 118.28(18) . . ?
C19 C18 C7 121.34(18) . . ?
C23 C18 C7 120.22(19) . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.9(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.16(19) . . ?
C22 C21 C34 120.6(2) . . ?
C20 C21 C34 119.2(2) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C18 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
N2 C24 C25 102.06(18) . . ?
N2 C24 H24A 111.4 . . ?
C25 C24 H24A 111.4 . . ?
N2 C24 H24B 111.4 . . ?
C25 C24 H24B 111.4 . . ?
H24A C24 H24B 109.2 . . ?
C26 C25 C24 103.3(2) . . ?
C26 C25 H25A 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.1 . . ?
C25 C26 C27 102.9(2) . . ?
C25 C26 H26A 111.2 . . ?
C27 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
C27 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
N2 C27 C26 103.26(18) . . ?
N2 C27 H27A 111.1 . . ?
C26 C27 H27A 111.1 . . ?
N2 C27 H27B 111.1 . . ?
C26 C27 H27B 111.1 . . ?
H27A C27 H27B 109.1 . . ?
N3 C28 C29 103.47(18) . . ?
N3 C28 H28A 111.1 . . ?
C29 C28 H28A 111.1 . . ?
N3 C28 H28B 111.1 . . ?
C29 C28 H28B 111.1 . . ?
H28A C28 H28B 109.0 . . ?
C30 C29 C28 106.3(2) . . ?
C30 C29 H29A 110.5 . . ?
C28 C29 H29A 110.5 . . ?
C30 C29 H29B 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C29 C30 C31 105.3(2) . . ?
C29 C30 H30A 110.7 . . ?
C31 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C31 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
N3 C31 C30 103.41(19) . . ?
N3 C31 H31A 111.1 . . ?
C30 C31 H31A 111.1 . . ?
N3 C31 H31B 111.1 . . ?
C30 C31 H31B 111.1 . . ?
H31A C31 H31B 109.0 . . ?
N4 C32 C2 175.5(3) . . ?
N5 C33 C15 179.0(3) . . ?
N6 C34 C21 177.9(3) . . ?
C43 N7 C35 120.17(18) . . ?
C35 N8 C61 125.5(2) . . ?
C35 N8 C58 121.98(19) . . ?
C61 N8 C58 111.78(19) . . ?
C39 N9 C65 124.31(18) . . ?
C39 N9 C62 123.51(17) . . ?
C65 N9 C62 112.17(17) . . ?
N8 C35 N7 114.08(19) . . ?
N8 C35 C36 124.63(19) . . ?
N7 C35 C36 121.18(18) . . ?
C35 C36 C66 122.17(18) . . ?
C35 C36 C37 119.57(18) . . ?
C66 C36 C37 117.80(19) . . ?
C38 C37 C42 120.45(18) . . ?
C38 C37 C36 121.38(18) . . ?
C42 C37 C36 118.13(18) . . ?
C39 C38 C37 121.43(19) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
N9 C39 C38 122.35(19) . . ?
N9 C39 C40 119.63(18) . . ?
C38 C39 C40 117.96(19) . . ?
C41 C40 C39 122.31(19) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C40 C41 C42 119.99(18) . . ?
C40 C41 C52 115.28(18) . . ?
C42 C41 C52 124.38(18) . . ?
C43 C42 C37 116.72(18) . . ?
C43 C42 C41 125.84(18) . . ?
C37 C42 C41 117.34(18) . . ?
N7 C43 C42 123.42(18) . . ?
N7 C43 C44 113.66(19) . . ?
C42 C43 C44 122.90(18) . . ?
C45 C44 C43 123.8(2) . . ?
C45 C44 H44 118.1 . . ?
C43 C44 H44 118.1 . . ?
C44 C45 C46 126.5(2) . . ?
C44 C45 H45 116.7 . . ?
C46 C45 H45 116.7 . . ?
C47 C46 C51 117.3(2) . . ?
C47 C46 C45 122.9(2) . . ?
C51 C46 C45 119.8(2) . . ?
C48 C47 C46 121.6(2) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.7(2) . . ?
C50 C49 C67 120.3(2) . . ?
C48 C49 C67 120.0(2) . . ?
C49 C50 C51 119.7(2) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C46 121.5(2) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?
C57 C52 C53 117.98(19) . . ?
C57 C52 C41 120.63(19) . . ?
C53 C52 C41 121.2(2) . . ?
C54 C53 C52 121.0(2) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 119.9(2) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 119.8(2) . . ?
C54 C55 C68 121.2(2) . . ?
C56 C55 C68 119.0(2) . . ?
C57 C56 C55 120.0(2) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C52 121.2(2) . . ?
C56 C57 H57 119.4 . . ?
C52 C57 H57 119.4 . . ?
N8 C58 C59 102.8(2) . . ?
N8 C58 H58A 111.2 . . ?
C59 C58 H58A 111.2 . . ?
N8 C58 H58B 111.2 . . ?
C59 C58 H58B 111.2 . . ?
H58A C58 H58B 109.1 . . ?
C58 C59 C60 103.0(2) . . ?
C58 C59 H59A 111.2 . . ?
C60 C59 H59A 111.2 . . ?
C58 C59 H59B 111.2 . . ?
C60 C59 H59B 111.2 . . ?
H59A C59 H59B 109.1 . . ?
C59 C60 C61 103.5(2) . . ?
C59 C60 H60A 111.1 . . ?
C61 C60 H60A 111.1 . . ?
C59 C60 H60B 111.1 . . ?
C61 C60 H60B 111.1 . . ?
H60A C60 H60B 109.0 . . ?
N8 C61 C60 102.3(2) . . ?
N8 C61 H61A 111.3 . . ?
C60 C61 H61A 111.3 . . ?
N8 C61 H61B 111.3 . . ?
C60 C61 H61B 111.3 . . ?
H61A C61 H61B 109.2 . . ?
N9 C62 C63 103.20(18) . . ?
N9 C62 H62A 111.1 . . ?
C63 C62 H62A 111.1 . . ?
N9 C62 H62B 111.1 . . ?
C63 C62 H62B 111.1 . . ?
H62A C62 H62B 109.1 . . ?
C64 C63 C62 104.9(2) . . ?
C64 C63 H63A 110.8 . . ?
C62 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
C62 C63 H63B 110.8 . . ?
H63A C63 H63B 108.8 . . ?
C63 C64 C65 104.2(2) . . ?
C63 C64 H64A 110.9 . . ?
C65 C64 H64A 110.9 . . ?
C63 C64 H64B 110.9 . . ?
C65 C64 H64B 110.9 . . ?
H64A C64 H64B 108.9 . . ?
N9 C65 C64 103.51(19) . . ?
N9 C65 H65A 111.1 . . ?
C64 C65 H65A 111.1 . . ?
N9 C65 H65B 111.1 . . ?
C64 C65 H65B 111.1 . . ?
H65A C65 H65B 109.0 . . ?
N10 C66 C36 176.7(3) . . ?
N11 C67 C49 178.8(3) . . ?
N12 C68 C55 178.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 N2 -179.95(19) . . . . ?
C9 N1 C1 C2 -4.4(3) . . . . ?
C24 N2 C1 N1 6.2(3) . . . . ?
C27 N2 C1 N1 -165.5(2) . . . . ?
C24 N2 C1 C2 -169.2(2) . . . . ?
C27 N2 C1 C2 19.1(3) . . . . ?
N1 C1 C2 C32 -161.2(2) . . . . ?
N2 C1 C2 C32 13.9(3) . . . . ?
N1 C1 C2 C3 9.9(3) . . . . ?
N2 C1 C2 C3 -174.9(2) . . . . ?
C1 C2 C3 C4 177.53(19) . . . . ?
C32 C2 C3 C4 -10.9(3) . . . . ?
C1 C2 C3 C8 -5.3(3) . . . . ?
C32 C2 C3 C8 166.33(19) . . . . ?
C2 C3 C4 C5 175.55(19) . . . . ?
C8 C3 C4 C5 -1.6(3) . . . . ?
C31 N3 C5 C4 174.0(2) . . . . ?
C28 N3 C5 C4 -7.1(3) . . . . ?
C31 N3 C5 C6 -8.4(3) . . . . ?
C28 N3 C5 C6 170.5(2) . . . . ?
C3 C4 C5 N3 -178.1(2) . . . . ?
C3 C4 C5 C6 4.2(3) . . . . ?
N3 C5 C6 C7 -179.5(2) . . . . ?
C4 C5 C6 C7 -1.7(3) . . . . ?
C5 C6 C7 C8 -3.4(3) . . . . ?
C5 C6 C7 C18 171.43(19) . . . . ?
C4 C3 C8 C9 173.11(18) . . . . ?
C2 C3 C8 C9 -4.1(3) . . . . ?
C4 C3 C8 C7 -3.5(3) . . . . ?
C2 C3 C8 C7 179.31(18) . . . . ?
C6 C7 C8 C9 -170.37(19) . . . . ?
C18 C7 C8 C9 15.4(3) . . . . ?
C6 C7 C8 C3 5.9(3) . . . . ?
C18 C7 C8 C3 -168.41(18) . . . . ?
C1 N1 C9 C8 -5.9(3) . . . . ?
C1 N1 C9 C10 171.98(17) . . . . ?
C3 C8 C9 N1 10.1(3) . . . . ?
C7 C8 C9 N1 -173.7(2) . . . . ?
C3 C8 C9 C10 -167.69(18) . . . . ?
C7 C8 C9 C10 8.5(3) . . . . ?
N1 C9 C10 C11 31.1(3) . . . . ?
C8 C9 C10 C11 -150.9(2) . . . . ?
C9 C10 C11 C12 174.77(19) . . . . ?
C10 C11 C12 C13 177.2(2) . . . . ?
C10 C11 C12 C17 -5.2(4) . . . . ?
C17 C12 C13 C14 -0.1(4) . . . . ?
C11 C12 C13 C14 177.6(2) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C13 C14 C15 C33 -178.9(2) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C33 C15 C16 C17 178.3(2) . . . . ?
C15 C16 C17 C12 0.9(4) . . . . ?
C13 C12 C17 C16 -0.5(3) . . . . ?
C11 C12 C17 C16 -178.2(2) . . . . ?
C6 C7 C18 C19 -122.5(2) . . . . ?
C8 C7 C18 C19 52.0(3) . . . . ?
C6 C7 C18 C23 52.9(3) . . . . ?
C8 C7 C18 C23 -132.6(2) . . . . ?
C23 C18 C19 C20 -0.1(3) . . . . ?
C7 C18 C19 C20 175.33(19) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C19 C20 C21 C34 -179.8(2) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C34 C21 C22 C23 179.2(2) . . . . ?
C21 C22 C23 C18 0.8(3) . . . . ?
C19 C18 C23 C22 -0.5(3) . . . . ?
C7 C18 C23 C22 -175.99(19) . . . . ?
C1 N2 C24 C25 173.1(2) . . . . ?
C27 N2 C24 C25 -14.3(3) . . . . ?
N2 C24 C25 C26 34.0(3) . . . . ?
C24 C25 C26 C27 -41.4(3) . . . . ?
C1 N2 C27 C26 161.4(2) . . . . ?
C24 N2 C27 C26 -11.0(3) . . . . ?
C25 C26 C27 N2 32.0(3) . . . . ?
C5 N3 C28 C29 -170.8(2) . . . . ?
C31 N3 C28 C29 8.2(3) . . . . ?
N3 C28 C29 C30 -24.0(3) . . . . ?
C28 C29 C30 C31 30.7(4) . . . . ?
C5 N3 C31 C30 -170.8(2) . . . . ?
C28 N3 C31 C30 10.2(3) . . . . ?
C29 C30 C31 N3 -24.8(3) . . . . ?
C61 N8 C35 N7 163.6(2) . . . . ?
C58 N8 C35 N7 -5.8(3) . . . . ?
C61 N8 C35 C36 -20.2(4) . . . . ?
C58 N8 C35 C36 170.4(2) . . . . ?
C43 N7 C35 N8 -178.79(19) . . . . ?
C43 N7 C35 C36 4.9(3) . . . . ?
N8 C35 C36 C66 -11.9(3) . . . . ?
N7 C35 C36 C66 164.0(2) . . . . ?
N8 C35 C36 C37 176.0(2) . . . . ?
N7 C35 C36 C37 -8.1(3) . . . . ?
C35 C36 C37 C38 -179.6(2) . . . . ?
C66 C36 C37 C38 8.0(3) . . . . ?
C35 C36 C37 C42 2.7(3) . . . . ?
C66 C36 C37 C42 -169.71(19) . . . . ?
C42 C37 C38 C39 2.7(3) . . . . ?
C36 C37 C38 C39 -175.0(2) . . . . ?
C65 N9 C39 C38 -171.5(2) . . . . ?
C62 N9 C39 C38 9.8(3) . . . . ?
C65 N9 C39 C40 11.5(3) . . . . ?
C62 N9 C39 C40 -167.2(2) . . . . ?
C37 C38 C39 N9 176.9(2) . . . . ?
C37 C38 C39 C40 -6.0(3) . . . . ?
N9 C39 C40 C41 179.8(2) . . . . ?
C38 C39 C40 C41 2.7(3) . . . . ?
C39 C40 C41 C42 4.1(3) . . . . ?
C39 C40 C41 C52 -169.4(2) . . . . ?
C38 C37 C42 C43 -172.54(19) . . . . ?
C36 C37 C42 C43 5.2(3) . . . . ?
C38 C37 C42 C41 4.0(3) . . . . ?
C36 C37 C42 C41 -178.25(19) . . . . ?
C40 C41 C42 C43 168.9(2) . . . . ?
C52 C41 C42 C43 -18.2(3) . . . . ?
C40 C41 C42 C37 -7.2(3) . . . . ?
C52 C41 C42 C37 165.60(19) . . . . ?
C35 N7 C43 C42 3.8(3) . . . . ?
C35 N7 C43 C44 -174.38(18) . . . . ?
C37 C42 C43 N7 -8.8(3) . . . . ?
C41 C42 C43 N7 175.0(2) . . . . ?
C37 C42 C43 C44 169.23(18) . . . . ?
C41 C42 C43 C44 -7.0(3) . . . . ?
N7 C43 C44 C45 -26.9(3) . . . . ?
C42 C43 C44 C45 154.9(2) . . . . ?
C43 C44 C45 C46 180.0(2) . . . . ?
C44 C45 C46 C47 -1.5(4) . . . . ?
C44 C45 C46 C51 178.9(2) . . . . ?
C51 C46 C47 C48 0.7(3) . . . . ?
C45 C46 C47 C48 -178.9(2) . . . . ?
C46 C47 C48 C49 -1.9(4) . . . . ?
C47 C48 C49 C50 1.9(4) . . . . ?
C47 C48 C49 C67 -176.5(2) . . . . ?
C48 C49 C50 C51 -0.8(4) . . . . ?
C67 C49 C50 C51 177.6(2) . . . . ?
C49 C50 C51 C46 -0.4(4) . . . . ?
C47 C46 C51 C50 0.4(4) . . . . ?
C45 C46 C51 C50 -179.9(2) . . . . ?
C40 C41 C52 C57 119.6(2) . . . . ?
C42 C41 C52 C57 -53.6(3) . . . . ?
C40 C41 C52 C53 -54.8(3) . . . . ?
C42 C41 C52 C53 132.1(2) . . . . ?
C57 C52 C53 C54 -0.6(3) . . . . ?
C41 C52 C53 C54 174.0(2) . . . . ?
C52 C53 C54 C55 -1.2(3) . . . . ?
C53 C54 C55 C56 2.2(3) . . . . ?
C53 C54 C55 C68 -176.6(2) . . . . ?
C54 C55 C56 C57 -1.4(3) . . . . ?
C68 C55 C56 C57 177.4(2) . . . . ?
C55 C56 C57 C52 -0.4(3) . . . . ?
C53 C52 C57 C56 1.4(3) . . . . ?
C41 C52 C57 C56 -173.2(2) . . . . ?
C35 N8 C58 C59 -175.9(2) . . . . ?
C61 N8 C58 C59 13.4(3) . . . . ?
N8 C58 C59 C60 -33.2(3) . . . . ?
C58 C59 C60 C61 41.4(3) . . . . ?
C35 N8 C61 C60 -158.5(2) . . . . ?
C58 N8 C61 C60 11.8(3) . . . . ?
C59 C60 C61 N8 -32.4(3) . . . . ?
C39 N9 C62 C63 167.6(2) . . . . ?
C65 N9 C62 C63 -11.2(3) . . . . ?
N9 C62 C63 C64 28.6(3) . . . . ?
C62 C63 C64 C65 -35.3(3) . . . . ?
C39 N9 C65 C64 171.0(2) . . . . ?
C62 N9 C65 C64 -10.2(3) . . . . ?
C63 C64 C65 N9 27.8(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
C60 H60B N4 0.97 2.70 3.472(4) 137.2 1_554
C60 H60B N4 0.97 2.70 3.472(4) 137.2 1_554

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.033

_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_ddz21092_0m
_database_code_depnum_ccdc_archive 'CCDC 2161240'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 N4'
_chemical_formula_weight         498.65

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

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

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

_cell_length_a                   10.1544(7)
_cell_length_b                   11.9375(9)
_cell_length_c                   13.0772(10)
_cell_angle_alpha                71.511(2)
_cell_angle_beta                 70.377(2)
_cell_angle_gamma                72.567(2)
_cell_volume                     1382.59(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      4.767
_cell_measurement_theta_max      54.725

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6853
_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            33681
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.533
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5117
_reflns_number_gt                3848
_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)+(0.0598P)²+0.2695P] 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       0.043(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5117
_refine_ls_number_parameters     398
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.047
_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 0.15112(13) 0.41297(12) 0.78333(12) 0.0625(4) Uani 1 1 d . . . . .
N2 N 0.08849(17) 0.84084(15) 0.63649(16) 0.0864(5) Uani 1 1 d . . . . .
N4 N 0.67283(13) 0.68720(12) 0.55178(13) 0.0662(4) Uani 1 1 d . . . . .
C1 C 0.09890(16) 0.53263(15) 0.76637(15) 0.0599(4) Uani 1 1 d . . . . .
C2 C 0.18800(15) 0.61407(14) 0.70862(14) 0.0548(4) Uani 1 1 d . . . . .
C3 C 0.34007(15) 0.57007(13) 0.68032(13) 0.0496(4) Uani 1 1 d . . . . .
C4 C 0.43239(15) 0.65007(14) 0.62481(13) 0.0531(4) Uani 1 1 d . . . . .
H4 H 0.3937 0.7325 0.6051 0.064 Uiso 1 1 calc R U . . .
C5 C 0.57951(15) 0.60986(13) 0.59845(13) 0.0532(4) Uani 1 1 d . . . . .
C6 C 0.63258(16) 0.48275(14) 0.63145(14) 0.0549(4) Uani 1 1 d . . . . .
H6 H 0.7312 0.4536 0.6151 0.066 Uiso 1 1 calc R U . . .
C7 C 0.54700(15) 0.40156(13) 0.68556(12) 0.0497(4) Uani 1 1 d . . . . .
C8 C 0.39396(15) 0.44237(13) 0.70910(12) 0.0481(4) Uani 1 1 d . . . . .
C9 C 0.29176(16) 0.36764(14) 0.75383(13) 0.0530(4) Uani 1 1 d . . . . .
C10 C 0.32871(17) 0.23616(14) 0.76740(13) 0.0566(4) Uani 1 1 d . . . . .
H10 H 0.4234 0.2001 0.7385 0.068 Uiso 1 1 calc R U . . .
C11 C 0.23521(18) 0.16621(15) 0.81831(14) 0.0612(4) Uani 1 1 d . . . . .
H11 H 0.1424 0.2040 0.8501 0.073 Uiso 1 1 calc R U . . .
C12 C 0.26085(18) 0.03615(14) 0.83048(13) 0.0590(4) Uani 1 1 d . . . . .
C13 C 0.3961(2) -0.03580(16) 0.80065(16) 0.0746(5) Uani 1 1 d . . . . .
H13 H 0.4760 -0.0014 0.7717 0.090 Uiso 1 1 calc R U . . .
C14 C 0.4128(3) -0.15802(18) 0.81370(18) 0.0885(6) Uani 1 1 d . . . . .
H14 H 0.5038 -0.2053 0.7927 0.106 Uiso 1 1 calc R U . . .
C15 C 0.2963(3) -0.2105(2) 0.85739(19) 0.0961(7) Uani 1 1 d . . . . .
H15 H 0.3084 -0.2931 0.8664 0.115 Uiso 1 1 calc R U . . .
C16 C 0.1633(3) -0.1412(2) 0.8874(2) 0.0945(7) Uani 1 1 d . . . . .
H16 H 0.0842 -0.1767 0.9177 0.113 Uiso 1 1 calc R U . . .
C17 C 0.1449(2) -0.01906(18) 0.87329(16) 0.0765(5) Uani 1 1 d . . . . .
H17 H 0.0530 0.0275 0.8928 0.092 Uiso 1 1 calc R U . . .
C18 C 0.62152(15) 0.27372(13) 0.72429(13) 0.0516(4) Uani 1 1 d . . . . .
C19 C 0.71079(17) 0.20693(15) 0.64774(16) 0.0648(5) Uani 1 1 d . . . . .
H19 H 0.7217 0.2413 0.5717 0.078 Uiso 1 1 calc R U . . .
C20 C 0.78342(19) 0.09066(17) 0.6827(2) 0.0817(6) Uani 1 1 d . . . . .
H20 H 0.8417 0.0465 0.6305 0.098 Uiso 1 1 calc R U . . .
C21 C 0.7701(2) 0.04009(19) 0.7938(3) 0.0946(7) Uani 1 1 d . . . . .
H21 H 0.8201 -0.0382 0.8173 0.113 Uiso 1 1 calc R U . . .
C22 C 0.6831(3) 0.1044(2) 0.8710(2) 0.0989(7) Uani 1 1 d . . . . .
H22 H 0.6739 0.0695 0.9468 0.119 Uiso 1 1 calc R U . . .
C23 C 0.6089(2) 0.22133(17) 0.83651(16) 0.0746(5) Uani 1 1 d . . . . .
H23 H 0.5502 0.2647 0.8893 0.090 Uiso 1 1 calc R U . . .
C24 C 0.61876(18) 0.81760(15) 0.52017(18) 0.0710(5) Uani 1 1 d . . . . .
H24A H 0.5246 0.8390 0.5696 0.085 Uiso 1 1 calc R U . . .
H24B H 0.6091 0.8404 0.4445 0.085 Uiso 1 1 calc R U . . .
C25 C 0.7161(2) 0.88620(17) 0.5263(2) 0.0837(6) Uani 1 1 d . . . . .
H25A H 0.7138 0.8731 0.6040 0.100 Uiso 1 1 calc R U . . .
H25B H 0.6815 0.9720 0.4980 0.100 Uiso 1 1 calc R U . . .
C26 C 0.8679(2) 0.84871(18) 0.4604(2) 0.0909(7) Uani 1 1 d . . . . .
H26A H 0.8734 0.8727 0.3812 0.109 Uiso 1 1 calc R U . . .
H26B H 0.9292 0.8889 0.4731 0.109 Uiso 1 1 calc R U . . .
C27 C 0.91867(19) 0.71390(18) 0.4956(2) 0.0869(6) Uani 1 1 d . . . . .
H27A H 1.0136 0.6898 0.4482 0.104 Uiso 1 1 calc R U . . .
H27B H 0.9253 0.6917 0.5720 0.104 Uiso 1 1 calc R U . . .
C28 C 0.82006(17) 0.64801(17) 0.48778(18) 0.0736(5) Uani 1 1 d . . . . .
H28A H 0.8225 0.6622 0.4100 0.088 Uiso 1 1 calc R U . . .
H28B H 0.8525 0.5618 0.5160 0.088 Uiso 1 1 calc R U . . .
C29 C 0.13150(16) 0.73993(16) 0.66991(16) 0.0627(4) Uani 1 1 d . . . . .
N3 N -0.0467(5) 0.5618(4) 0.8185(3) 0.0558(8) Uani 0.6 1 d . U P A 1
C30 C -0.1287(3) 0.4652(3) 0.8574(3) 0.0657(7) Uani 0.6 1 d . U P A 1
H30A H -0.1131 0.4132 0.9281 0.079 Uiso 0.6 1 calc R U P A 1
H30B H -0.0956 0.4162 0.8032 0.079 Uiso 0.6 1 calc R U P A 1
C31 C -0.2875(3) 0.5211(3) 0.8717(3) 0.0680(7) Uani 0.6 1 d . U P A 1
H31A H -0.3032 0.5682 0.7997 0.082 Uiso 0.6 1 calc R U P A 1
H31B H -0.3403 0.4572 0.8990 0.082 Uiso 0.6 1 calc R U P A 1
C32 C -0.3429(3) 0.6012(3) 0.9522(3) 0.0682(8) Uani 0.6 1 d . U P A 1
H32A H -0.3359 0.5534 1.0263 0.082 Uiso 0.6 1 calc R U P A 1
H32B H -0.4428 0.6393 0.9563 0.082 Uiso 0.6 1 calc R U P A 1
C33 C -0.2548(3) 0.6975(3) 0.9122(3) 0.0666(7) Uani 0.6 1 d . U P A 1
H33A H -0.2714 0.7510 0.8423 0.080 Uiso 0.6 1 calc R U P A 1
H33B H -0.2854 0.7456 0.9669 0.080 Uiso 0.6 1 calc R U P A 1
C34 C -0.0968(3) 0.6414(3) 0.8954(3) 0.0590(6) Uani 0.6 1 d . U P A 1
H34A H -0.0433 0.7050 0.8658 0.071 Uiso 0.6 1 calc R U P A 1
H34B H -0.0789 0.5953 0.9670 0.071 Uiso 0.6 1 calc R U P A 1
N3' N -0.0519(8) 0.5810(7) 0.7811(5) 0.0585(10) Uani 0.4 1 d . U P A 2
C30' C -0.1428(5) 0.5003(5) 0.7984(4) 0.0613(9) Uani 0.4 1 d . U P A 2
H30C H -0.0864 0.4320 0.7665 0.074 Uiso 0.4 1 calc R U P A 2
H30D H -0.2171 0.5425 0.7600 0.074 Uiso 0.4 1 calc R U P A 2
C31' C -0.2107(6) 0.4551(4) 0.9203(4) 0.0733(9) Uani 0.4 1 d . U P A 2
H31C H -0.1372 0.4043 0.9571 0.088 Uiso 0.4 1 calc R U P A 2
H31D H -0.2764 0.4062 0.9288 0.088 Uiso 0.4 1 calc R U P A 2
C32' C -0.2905(6) 0.5585(5) 0.9752(5) 0.0789(11) Uani 0.4 1 d . U P A 2
H32C H -0.3235 0.5271 1.0553 0.095 Uiso 0.4 1 calc R U P A 2
H32D H -0.3739 0.6013 0.9472 0.095 Uiso 0.4 1 calc R U P A 2
C33' C -0.1959(6) 0.6457(5) 0.9519(4) 0.0729(10) Uani 0.4 1 d . U P A 2
H33C H -0.2533 0.7160 0.9803 0.087 Uiso 0.4 1 calc R U P A 2
H33D H -0.1224 0.6067 0.9915 0.087 Uiso 0.4 1 calc R U P A 2
C34' C -0.1260(5) 0.6862(4) 0.8297(4) 0.0629(9) Uani 0.4 1 d . U P A 2
H34C H -0.1980 0.7372 0.7914 0.075 Uiso 0.4 1 calc R U P A 2
H34D H -0.0578 0.7334 0.8195 0.075 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 1.3343(19) . ?
N1 C1 1.340(2) . ?
N2 C29 1.145(2) . ?
N4 C5 1.3787(19) . ?
N4 C24 1.459(2) . ?
N4 C28 1.464(2) . ?
C1 C2 1.392(2) . ?
C1 N3 1.392(5) . ?
C1 N3' 1.435(8) . ?
C2 C29 1.428(2) . ?
C2 C3 1.432(2) . ?
C3 C4 1.399(2) . ?
C3 C8 1.428(2) . ?
C4 C5 1.382(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.425(2) . ?
C6 C7 1.361(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.4378(19) . ?
C7 C18 1.494(2) . ?
C8 C9 1.425(2) . ?
C9 C10 1.467(2) . ?
C10 C11 1.319(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.460(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(2) . ?
C12 C17 1.386(2) . ?
C13 C14 1.378(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.357(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.379(2) . ?
C18 C19 1.387(2) . ?
C19 C20 1.375(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.495(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.503(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.503(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.491(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
N3 C34 1.464(5) . ?
N3 C30 1.484(6) . ?
C30 C31 1.520(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.502(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.522(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.511(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
N3' C30' 1.444(9) . ?
N3' C34' 1.471(8) . ?
C30' C31' 1.499(7) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31' C32' 1.506(7) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32' C33' 1.517(8) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C33' C34' 1.498(7) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?

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 121.04(13) . . ?
C5 N4 C24 120.41(13) . . ?
C5 N4 C28 121.31(13) . . ?
C24 N4 C28 112.98(14) . . ?
N1 C1 C2 121.20(13) . . ?
N1 C1 N3 112.6(2) . . ?
C2 C1 N3 126.1(2) . . ?
N1 C1 N3' 120.4(3) . . ?
C2 C1 N3' 116.5(3) . . ?
C1 C2 C29 121.56(13) . . ?
C1 C2 C3 119.49(14) . . ?
C29 C2 C3 118.81(14) . . ?
C4 C3 C8 121.29(13) . . ?
C4 C3 C2 120.76(14) . . ?
C8 C3 C2 117.95(13) . . ?
C5 C4 C3 121.77(14) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
N4 C5 C4 122.92(14) . . ?
N4 C5 C6 120.21(13) . . ?
C4 C5 C6 116.62(13) . . ?
C7 C6 C5 123.68(13) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C6 C7 C8 119.93(13) . . ?
C6 C7 C18 116.00(13) . . ?
C8 C7 C18 123.93(13) . . ?
C9 C8 C3 117.09(13) . . ?
C9 C8 C7 126.29(13) . . ?
C3 C8 C7 116.56(13) . . ?
N1 C9 C8 122.25(14) . . ?
N1 C9 C10 113.57(13) . . ?
C8 C9 C10 124.13(13) . . ?
C11 C10 C9 123.72(15) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 C12 127.37(16) . . ?
C10 C11 H11 116.3 . . ?
C12 C11 H11 116.3 . . ?
C13 C12 C17 117.78(17) . . ?
C13 C12 C11 123.30(15) . . ?
C17 C12 C11 118.93(16) . . ?
C14 C13 C12 120.38(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C23 C18 C19 118.38(16) . . ?
C23 C18 C7 120.89(14) . . ?
C19 C18 C7 120.65(15) . . ?
C20 C19 C18 120.95(19) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 120.04(19) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.09(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.30(19) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
N4 C24 C25 111.68(15) . . ?
N4 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
N4 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 112.35(18) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 109.91(16) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 111.74(16) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
N4 C28 C27 111.55(16) . . ?
N4 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
N4 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
N2 C29 C2 178.4(2) . . ?
C1 N3 C34 119.3(4) . . ?
C1 N3 C30 117.8(3) . . ?
C34 N3 C30 111.7(3) . . ?
N3 C30 C31 110.0(3) . . ?
N3 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
N3 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 111.7(3) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 109.1(3) . . ?
C31 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C34 C33 C32 111.3(3) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N3 C34 C33 111.6(3) . . ?
N3 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
N3 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C1 N3' C30' 118.5(5) . . ?
C1 N3' C34' 121.7(6) . . ?
C30' N3' C34' 113.9(5) . . ?
N3' C30' C31' 111.5(4) . . ?
N3' C30' H30C 109.3 . . ?
C31' C30' H30C 109.3 . . ?
N3' C30' H30D 109.3 . . ?
C31' C30' H30D 109.3 . . ?
H30C C30' H30D 108.0 . . ?
C30' C31' C32' 111.1(4) . . ?
C30' C31' H31C 109.4 . . ?
C32' C31' H31C 109.4 . . ?
C30' C31' H31D 109.4 . . ?
C32' C31' H31D 109.4 . . ?
H31C C31' H31D 108.0 . . ?
C31' C32' C33' 111.1(4) . . ?
C31' C32' H32C 109.4 . . ?
C33' C32' H32C 109.4 . . ?
C31' C32' H32D 109.4 . . ?
C33' C32' H32D 109.4 . . ?
H32C C32' H32D 108.0 . . ?
C34' C33' C32' 112.5(5) . . ?
C34' C33' H33C 109.1 . . ?
C32' C33' H33C 109.1 . . ?
C34' C33' H33D 109.1 . . ?
C32' C33' H33D 109.1 . . ?
H33C C33' H33D 107.8 . . ?
N3' C34' C33' 110.4(4) . . ?
N3' C34' H34C 109.6 . . ?
C33' C34' H34C 109.6 . . ?
N3' C34' H34D 109.6 . . ?
C33' C34' H34D 109.6 . . ?
H34C C34' H34D 108.1 . . ?

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 5.8(3) . . . . ?
C9 N1 C1 N3 -170.2(2) . . . . ?
C9 N1 C1 N3' 169.7(3) . . . . ?
N1 C1 C2 C29 166.82(16) . . . . ?
N3 C1 C2 C29 -17.8(3) . . . . ?
N3' C1 C2 C29 2.3(4) . . . . ?
N1 C1 C2 C3 -8.8(2) . . . . ?
N3 C1 C2 C3 166.6(2) . . . . ?
N3' C1 C2 C3 -173.3(3) . . . . ?
C1 C2 C3 C4 -178.36(14) . . . . ?
C29 C2 C3 C4 5.9(2) . . . . ?
C1 C2 C3 C8 2.5(2) . . . . ?
C29 C2 C3 C8 -173.22(14) . . . . ?
C8 C3 C4 C5 -2.1(2) . . . . ?
C2 C3 C4 C5 178.82(15) . . . . ?
C24 N4 C5 C4 -4.5(3) . . . . ?
C28 N4 C5 C4 -157.04(17) . . . . ?
C24 N4 C5 C6 -178.62(16) . . . . ?
C28 N4 C5 C6 28.9(2) . . . . ?
C3 C4 C5 N4 -174.75(15) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
N4 C5 C6 C7 174.91(15) . . . . ?
C4 C5 C6 C7 0.5(2) . . . . ?
C5 C6 C7 C8 2.1(2) . . . . ?
C5 C6 C7 C18 -173.67(14) . . . . ?
C4 C3 C8 C9 -173.00(14) . . . . ?
C2 C3 C8 C9 6.1(2) . . . . ?
C4 C3 C8 C7 4.4(2) . . . . ?
C2 C3 C8 C7 -176.43(13) . . . . ?
C6 C7 C8 C9 172.78(15) . . . . ?
C18 C7 C8 C9 -11.8(2) . . . . ?
C6 C7 C8 C3 -4.4(2) . . . . ?
C18 C7 C8 C3 170.99(13) . . . . ?
C1 N1 C9 C8 3.7(2) . . . . ?
C1 N1 C9 C10 -173.79(15) . . . . ?
C3 C8 C9 N1 -9.6(2) . . . . ?
C7 C8 C9 N1 173.29(14) . . . . ?
C3 C8 C9 C10 167.65(14) . . . . ?
C7 C8 C9 C10 -9.5(2) . . . . ?
N1 C9 C10 C11 -9.2(2) . . . . ?
C8 C9 C10 C11 173.43(16) . . . . ?
C9 C10 C11 C12 176.55(15) . . . . ?
C10 C11 C12 C13 8.4(3) . . . . ?
C10 C11 C12 C17 -171.16(18) . . . . ?
C17 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C13 C14 -179.61(18) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C12 -1.3(3) . . . . ?
C13 C12 C17 C16 1.0(3) . . . . ?
C11 C12 C17 C16 -179.39(18) . . . . ?
C6 C7 C18 C23 109.54(18) . . . . ?
C8 C7 C18 C23 -66.0(2) . . . . ?
C6 C7 C18 C19 -67.2(2) . . . . ?
C8 C7 C18 C19 117.21(17) . . . . ?
C23 C18 C19 C20 0.9(2) . . . . ?
C7 C18 C19 C20 177.80(15) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C19 C18 C23 C22 -0.5(3) . . . . ?
C7 C18 C23 C22 -177.36(18) . . . . ?
C21 C22 C23 C18 0.2(3) . . . . ?
C5 N4 C24 C25 151.52(17) . . . . ?
C28 N4 C24 C25 -53.9(2) . . . . ?
N4 C24 C25 C26 53.4(2) . . . . ?
C24 C25 C26 C27 -53.3(3) . . . . ?
C25 C26 C27 C28 54.0(3) . . . . ?
C5 N4 C28 C27 -150.76(17) . . . . ?
C24 N4 C28 C27 54.9(2) . . . . ?
C26 C27 C28 N4 -55.0(2) . . . . ?
N1 C1 N3 C34 125.4(3) . . . . ?
C2 C1 N3 C34 -50.4(4) . . . . ?
N3' C1 N3 C34 -116.8(17) . . . . ?
N1 C1 N3 C30 -15.5(4) . . . . ?
C2 C1 N3 C30 168.8(2) . . . . ?
N3' C1 N3 C30 102.4(16) . . . . ?
C1 N3 C30 C31 -159.3(3) . . . . ?
C34 N3 C30 C31 57.0(4) . . . . ?
N3 C30 C31 C32 -57.5(4) . . . . ?
C30 C31 C32 C33 56.1(4) . . . . ?
C31 C32 C33 C34 -54.7(4) . . . . ?
C1 N3 C34 C33 160.2(3) . . . . ?
C30 N3 C34 C33 -56.8(4) . . . . ?
C32 C33 C34 N3 55.6(4) . . . . ?
N1 C1 N3' C30' -8.8(6) . . . . ?
C2 C1 N3' C30' 155.8(4) . . . . ?
N3 C1 N3' C30' -80.1(15) . . . . ?
N1 C1 N3' C34' 142.5(4) . . . . ?
C2 C1 N3' C34' -52.9(5) . . . . ?
N3 C1 N3' C34' 71.3(14) . . . . ?
C1 N3' C30' C31' 96.4(5) . . . . ?
C34' N3' C30' C31' -57.1(6) . . . . ?
N3' C30' C31' C32' 54.8(6) . . . . ?
C30' C31' C32' C33' -52.2(6) . . . . ?
C31' C32' C33' C34' 51.9(7) . . . . ?
C1 N3' C34' C33' -97.2(6) . . . . ?
C30' N3' C34' C33' 55.4(6) . . . . ?
C32' C33' C34' N3' -52.2(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C34' H34D N2 0.97 2.53 3.208(5) 127.2 .
C27 H27B N3' 0.97 2.69 3.641(6) 167.4 1_655
C34' H34D N2 0.97 2.53 3.208(5) 127.2 .
C27 H27B N3' 0.97 2.69 3.641(6) 167.4 1_655
C27 H27B N3' 0.97 2.69 3.641(6) 167.4 1_655
C34' H34D N2 0.97 2.53 3.208(5) 127.2 .
C27 H27B N3' 0.97 2.69 3.641(6) 167.4 1_655
C34' H34D N2 0.97 2.53 3.208(5) 127.2 .

_refine_diff_density_max         0.188
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.025

_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_ddz21095_0m
_database_code_depnum_ccdc_archive 'CCDC 2161243'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 N6'
_chemical_formula_weight         584.79

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      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                   11.5660(18)
_cell_length_b                   11.9295(19)
_cell_length_c                   13.2606(19)
_cell_angle_alpha                71.789(5)
_cell_angle_beta                 75.051(4)
_cell_angle_gamma                88.530(5)
_cell_volume                     1676.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3129
_cell_measurement_theta_min      4.973
_cell_measurement_theta_max      54.357

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6337
_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            30313
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_av_R_equivalents  0.1173
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.129
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5900
_reflns_number_gt                2408
_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)+(0.0745P)²+0.3634P] 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       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5900
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1972
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2044
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.005
_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 0.5747(3) 0.3391(3) 0.6847(2) 0.0612(9) Uani 1 1 d . . . . .
N2 N 0.8888(4) 0.0691(4) 0.6797(4) 0.1049(15) Uani 1 1 d . . . . .
N3 N 0.7275(3) 0.2970(3) 0.7739(3) 0.0649(9) Uani 1 1 d . . . . .
N4 N 0.7120(3) 0.0531(3) 0.3346(3) 0.0610(9) Uani 1 1 d . . . . .
N5 N -0.0720(3) 0.6910(4) 0.6690(3) 0.0940(13) Uani 1 1 d . . . . .
N6 N 0.3395(4) 0.2147(5) 0.0409(3) 0.1168(16) Uani 1 1 d . . . . .
C1 C 0.6737(3) 0.2805(4) 0.6962(3) 0.0611(11) Uani 1 1 d . . . . .
C2 C 0.7184(3) 0.2035(3) 0.6380(3) 0.0567(10) Uani 1 1 d . . . . .
C3 C 0.6673(3) 0.1949(3) 0.5540(3) 0.0541(10) Uani 1 1 d . . . . .
C4 C 0.7119(3) 0.1259(3) 0.4866(3) 0.0607(11) Uani 1 1 d . . . . .
H4 H 0.7757 0.0797 0.4995 0.073 Uiso 1 1 calc R U . . .
C5 C 0.6650(3) 0.1235(3) 0.4014(3) 0.0547(10) Uani 1 1 d . . . . .
C6 C 0.5648(3) 0.1921(3) 0.3825(3) 0.0552(10) Uani 1 1 d . . . . .
C7 C 0.5195(3) 0.2565(3) 0.4508(3) 0.0603(11) Uani 1 1 d . . . . .
H7 H 0.4531 0.2995 0.4399 0.072 Uiso 1 1 calc R U . . .
C8 C 0.5672(3) 0.2619(3) 0.5376(3) 0.0550(10) Uani 1 1 d . . . . .
C9 C 0.5212(3) 0.3286(3) 0.6093(3) 0.0584(11) Uani 1 1 d . . . . .
C10 C 0.4114(3) 0.3914(3) 0.6031(3) 0.0625(11) Uani 1 1 d . . . . .
H10 H 0.3778 0.3917 0.5464 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3563(3) 0.4478(3) 0.6722(3) 0.0603(11) Uani 1 1 d . . . . .
H11 H 0.3923 0.4490 0.7270 0.072 Uiso 1 1 calc R U . . .
C12 C 0.2456(3) 0.5082(3) 0.6710(3) 0.0580(10) Uani 1 1 d . . . . .
C13 C 0.1858(4) 0.5193(4) 0.5906(3) 0.0721(12) Uani 1 1 d . . . . .
H13 H 0.2168 0.4858 0.5354 0.086 Uiso 1 1 calc R U . . .
C14 C 0.0815(4) 0.5785(4) 0.5896(3) 0.0770(13) Uani 1 1 d . . . . .
H14 H 0.0433 0.5826 0.5349 0.092 Uiso 1 1 calc R U . . .
C15 C 0.0333(4) 0.6314(3) 0.6684(4) 0.0679(12) Uani 1 1 d . . . . .
C16 C 0.0918(4) 0.6194(4) 0.7504(4) 0.0777(13) Uani 1 1 d . . . . .
H16 H 0.0603 0.6519 0.8063 0.093 Uiso 1 1 calc R U . . .
C17 C 0.1953(4) 0.5602(4) 0.7501(3) 0.0685(12) Uani 1 1 d . . . . .
H17 H 0.2328 0.5550 0.8054 0.082 Uiso 1 1 calc R U . . .
C18 C 0.5064(3) 0.1957(4) 0.2938(3) 0.0588(11) Uani 1 1 d . . . . .
C19 C 0.4790(3) 0.0956(4) 0.2714(3) 0.0710(12) Uani 1 1 d . . . . .
H19 H 0.4982 0.0225 0.3127 0.085 Uiso 1 1 calc R U . . .
C20 C 0.4234(4) 0.1012(4) 0.1890(4) 0.0808(13) Uani 1 1 d . . . . .
H20 H 0.4053 0.0320 0.1765 0.097 Uiso 1 1 calc R U . . .
C21 C 0.3943(4) 0.2102(5) 0.1245(4) 0.0788(14) Uani 1 1 d . . . . .
C22 C 0.4202(4) 0.3102(4) 0.1476(3) 0.0794(13) Uani 1 1 d . . . . .
H22 H 0.4005 0.3835 0.1071 0.095 Uiso 1 1 calc R U . . .
C23 C 0.4752(3) 0.3025(4) 0.2303(3) 0.0685(12) Uani 1 1 d . . . . .
H23 H 0.4919 0.3714 0.2439 0.082 Uiso 1 1 calc R U . . .
C24 C 0.7811(4) -0.0462(4) 0.3789(3) 0.0761(13) Uani 1 1 d . . . . .
H24A H 0.7397 -0.0884 0.4546 0.091 Uiso 1 1 calc R U . . .
H24B H 0.8591 -0.0168 0.3775 0.091 Uiso 1 1 calc R U . . .
C25 C 0.7964(5) -0.1287(4) 0.3110(4) 0.0923(16) Uani 1 1 d . . . . .
H25A H 0.8437 -0.1932 0.3400 0.111 Uiso 1 1 calc R U . . .
H25B H 0.7184 -0.1622 0.3172 0.111 Uiso 1 1 calc R U . . .
C26 C 0.8569(5) -0.0672(4) 0.1918(4) 0.0951(16) Uani 1 1 d . . . . .
H26A H 0.8595 -0.1213 0.1498 0.114 Uiso 1 1 calc R U . . .
H26B H 0.9386 -0.0415 0.1839 0.114 Uiso 1 1 calc R U . . .
C27 C 0.7871(4) 0.0395(4) 0.1481(4) 0.0877(15) Uani 1 1 d . . . . .
H27A H 0.8300 0.0840 0.0734 0.105 Uiso 1 1 calc R U . . .
H27B H 0.7091 0.0127 0.1470 0.105 Uiso 1 1 calc R U . . .
C28 C 0.7715(4) 0.1177(4) 0.2195(3) 0.0695(12) Uani 1 1 d . . . . .
H28A H 0.8494 0.1501 0.2151 0.083 Uiso 1 1 calc R U . . .
H28B H 0.7243 0.1832 0.1925 0.083 Uiso 1 1 calc R U . . .
C29 C 0.8137(4) 0.1299(4) 0.6615(3) 0.0740(13) Uani 1 1 d . . . . .
C30 C 0.8555(4) 0.3359(4) 0.7375(3) 0.0722(12) Uani 1 1 d . . . . .
H30A H 0.8646 0.4203 0.6993 0.087 Uiso 1 1 calc R U . . .
H30B H 0.8980 0.2961 0.6866 0.087 Uiso 1 1 calc R U . . .
C31 C 0.9086(4) 0.3090(4) 0.8338(3) 0.0814(14) Uani 1 1 d . . . . .
H31A H 0.9920 0.3381 0.8083 0.098 Uiso 1 1 calc R U . . .
H31B H 0.9057 0.2240 0.8683 0.098 Uiso 1 1 calc R U . . .
C32 C 0.8412(4) 0.3656(5) 0.9170(4) 0.0906(15) Uani 1 1 d . . . . .
H32A H 0.8710 0.3398 0.9822 0.109 Uiso 1 1 calc R U . . .
H32B H 0.8546 0.4509 0.8863 0.109 Uiso 1 1 calc R U . . .
C33 C 0.7091(4) 0.3327(5) 0.9483(3) 0.0936(16) Uani 1 1 d . . . . .
H33A H 0.6667 0.3771 0.9951 0.112 Uiso 1 1 calc R U . . .
H33B H 0.6949 0.2493 0.9901 0.112 Uiso 1 1 calc R U . . .
C34 C 0.6602(4) 0.3573(4) 0.8489(3) 0.0861(15) Uani 1 1 d . . . . .
H34A H 0.5763 0.3301 0.8722 0.103 Uiso 1 1 calc R U . . .
H34B H 0.6659 0.4417 0.8113 0.103 Uiso 1 1 calc R U . . .
C35 C -0.1294(5) 0.7025(5) 0.5812(4) 0.131(2) Uani 1 1 d . . . . .
H35A H -0.0798 0.7537 0.5132 0.197 Uiso 1 1 calc R U . . .
H35B H -0.2059 0.7354 0.5981 0.197 Uiso 1 1 calc R U . . .
H35C H -0.1405 0.6261 0.5743 0.197 Uiso 1 1 calc R U . . .
C36 C -0.0942(5) 0.7792(6) 0.7209(7) 0.173(3) Uani 1 1 d . . . . .
H36A H -0.1107 0.7430 0.7992 0.259 Uiso 1 1 calc R U . . .
H36B H -0.1620 0.8212 0.7034 0.259 Uiso 1 1 calc R U . . .
H36C H -0.0251 0.8333 0.6956 0.259 Uiso 1 1 calc R U . . .
C37 C 0.3192(7) 0.1124(7) 0.0143(6) 0.201(4) Uani 1 1 d . . . . .
H37A H 0.3934 0.0754 -0.0017 0.301 Uiso 1 1 calc R U . . .
H37B H 0.2876 0.1340 -0.0489 0.301 Uiso 1 1 calc R U . . .
H37C H 0.2628 0.0582 0.0755 0.301 Uiso 1 1 calc R U . . .
C38 C 0.3006(6) 0.3243(6) -0.0187(4) 0.152(3) Uani 1 1 d . . . . .
H38A H 0.2420 0.3536 0.0312 0.227 Uiso 1 1 calc R U . . .
H38B H 0.2658 0.3121 -0.0731 0.227 Uiso 1 1 calc R U . . .
H38C H 0.3680 0.3807 -0.0543 0.227 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 C9 1.342(4) . ?
N1 C1 1.344(4) . ?
N2 C29 1.143(4) . ?
N3 C1 1.396(4) . ?
N3 C34 1.460(4) . ?
N3 C30 1.472(5) . ?
N4 C5 1.408(4) . ?
N4 C24 1.464(4) . ?
N4 C28 1.465(4) . ?
N5 C15 1.394(5) . ?
N5 C36 1.412(6) . ?
N5 C35 1.453(6) . ?
N6 C21 1.399(5) . ?
N6 C37 1.413(7) . ?
N6 C38 1.430(6) . ?
C1 C2 1.387(5) . ?
C2 C3 1.418(5) . ?
C2 C29 1.427(5) . ?
C3 C4 1.393(5) . ?
C3 C8 1.414(4) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.431(4) . ?
C6 C7 1.361(5) . ?
C6 C18 1.490(5) . ?
C7 C8 1.417(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(5) . ?
C9 C10 1.464(5) . ?
C10 C11 1.328(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.454(5) . ?
C11 H11 0.9300 . ?
C12 C17 1.377(5) . ?
C12 C13 1.386(5) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(5) . ?
C16 C17 1.374(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.380(5) . ?
C18 C23 1.387(5) . ?
C19 C20 1.387(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(6) . ?
C22 C23 1.382(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.507(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.503(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.528(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.502(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C30 C31 1.499(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.510(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.504(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.509(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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 119.0(3) . . ?
C1 N3 C34 117.3(3) . . ?
C1 N3 C30 118.0(3) . . ?
C34 N3 C30 110.9(3) . . ?
C5 N4 C24 117.4(3) . . ?
C5 N4 C28 115.6(3) . . ?
C24 N4 C28 111.0(3) . . ?
C15 N5 C36 119.5(4) . . ?
C15 N5 C35 119.1(4) . . ?
C36 N5 C35 116.0(4) . . ?
C21 N6 C37 121.6(5) . . ?
C21 N6 C38 120.0(5) . . ?
C37 N6 C38 118.3(5) . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 N3 116.6(4) . . ?
C2 C1 N3 121.0(3) . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 C29 121.7(3) . . ?
C3 C2 C29 118.5(4) . . ?
C4 C3 C8 118.9(3) . . ?
C4 C3 C2 123.4(3) . . ?
C8 C3 C2 117.6(4) . . ?
C5 C4 C3 122.7(3) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 N4 121.4(3) . . ?
C4 C5 C6 119.2(4) . . ?
N4 C5 C6 119.5(3) . . ?
C7 C6 C5 117.8(3) . . ?
C7 C6 C18 118.3(3) . . ?
C5 C6 C18 123.9(4) . . ?
C6 C7 C8 124.0(4) . . ?
C6 C7 H7 118.0 . . ?
C8 C7 H7 118.0 . . ?
C3 C8 C7 117.4(4) . . ?
C3 C8 C9 118.0(3) . . ?
C7 C8 C9 124.7(3) . . ?
N1 C9 C8 122.8(3) . . ?
N1 C9 C10 116.5(4) . . ?
C8 C9 C10 120.7(4) . . ?
C11 C10 C9 125.0(4) . . ?
C11 C10 H10 117.5 . . ?
C9 C10 H10 117.5 . . ?
C10 C11 C12 126.8(4) . . ?
C10 C11 H11 116.6 . . ?
C12 C11 H11 116.6 . . ?
C17 C12 C13 116.0(4) . . ?
C17 C12 C11 121.1(4) . . ?
C13 C12 C11 122.9(4) . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 117.2(4) . . ?
C14 C15 N5 121.8(4) . . ?
C16 C15 N5 120.9(4) . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C12 122.6(4) . . ?
C16 C17 H17 118.7 . . ?
C12 C17 H17 118.7 . . ?
C19 C18 C23 116.8(4) . . ?
C19 C18 C6 122.9(4) . . ?
C23 C18 C6 120.3(4) . . ?
C18 C19 C20 121.8(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 N6 122.2(5) . . ?
C22 C21 C20 117.8(4) . . ?
N6 C21 C20 120.0(5) . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 122.4(4) . . ?
C22 C23 H23 118.8 . . ?
C18 C23 H23 118.8 . . ?
N4 C24 C25 109.8(3) . . ?
N4 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
N4 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C24 112.2(4) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 109.2(4) . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C26 110.4(3) . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
N4 C28 C27 111.7(4) . . ?
N4 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
N4 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
N2 C29 C2 178.4(5) . . ?
N3 C30 C31 110.9(3) . . ?
N3 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 110.8(4) . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C31 110.6(4) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 112.2(4) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N3 C34 C33 110.3(3) . . ?
N3 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
N3 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 -4.3(6) . . . . ?
C9 N1 C1 N3 178.4(3) . . . . ?
C34 N3 C1 N1 11.2(5) . . . . ?
C30 N3 C1 N1 -125.8(4) . . . . ?
C34 N3 C1 C2 -166.2(4) . . . . ?
C30 N3 C1 C2 56.9(5) . . . . ?
N1 C1 C2 C3 7.3(6) . . . . ?
N3 C1 C2 C3 -175.4(4) . . . . ?
N1 C1 C2 C29 -171.4(4) . . . . ?
N3 C1 C2 C29 5.8(6) . . . . ?
C1 C2 C3 C4 175.5(4) . . . . ?
C29 C2 C3 C4 -5.7(6) . . . . ?
C1 C2 C3 C8 -3.4(6) . . . . ?
C29 C2 C3 C8 175.3(4) . . . . ?
C8 C3 C4 C5 2.5(6) . . . . ?
C2 C3 C4 C5 -176.5(4) . . . . ?
C3 C4 C5 N4 179.9(4) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
C24 N4 C5 C4 20.8(5) . . . . ?
C28 N4 C5 C4 -113.3(4) . . . . ?
C24 N4 C5 C6 -157.8(3) . . . . ?
C28 N4 C5 C6 68.1(4) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
N4 C5 C6 C7 178.1(4) . . . . ?
C4 C5 C6 C18 -179.6(4) . . . . ?
N4 C5 C6 C18 -1.0(6) . . . . ?
C5 C6 C7 C8 1.6(6) . . . . ?
C18 C6 C7 C8 -179.3(4) . . . . ?
C4 C3 C8 C7 -1.3(5) . . . . ?
C2 C3 C8 C7 177.6(3) . . . . ?
C4 C3 C8 C9 178.1(4) . . . . ?
C2 C3 C8 C9 -2.9(5) . . . . ?
C6 C7 C8 C3 -0.7(6) . . . . ?
C6 C7 C8 C9 179.9(4) . . . . ?
C1 N1 C9 C8 -2.6(6) . . . . ?
C1 N1 C9 C10 178.1(3) . . . . ?
C3 C8 C9 N1 6.2(6) . . . . ?
C7 C8 C9 N1 -174.4(4) . . . . ?
C3 C8 C9 C10 -174.5(3) . . . . ?
C7 C8 C9 C10 4.9(6) . . . . ?
N1 C9 C10 C11 -6.4(6) . . . . ?
C8 C9 C10 C11 174.2(4) . . . . ?
C9 C10 C11 C12 -178.0(4) . . . . ?
C10 C11 C12 C17 177.7(4) . . . . ?
C10 C11 C12 C13 -3.7(6) . . . . ?
C17 C12 C13 C14 -0.3(6) . . . . ?
C11 C12 C13 C14 -179.0(4) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C13 C14 C15 C16 -2.0(6) . . . . ?
C13 C14 C15 N5 -179.7(4) . . . . ?
C36 N5 C15 C14 -156.1(5) . . . . ?
C35 N5 C15 C14 -3.0(7) . . . . ?
C36 N5 C15 C16 26.3(7) . . . . ?
C35 N5 C15 C16 179.4(4) . . . . ?
C14 C15 C16 C17 2.0(6) . . . . ?
N5 C15 C16 C17 179.7(4) . . . . ?
C15 C16 C17 C12 -1.2(7) . . . . ?
C13 C12 C17 C16 0.3(6) . . . . ?
C11 C12 C17 C16 179.0(4) . . . . ?
C7 C6 C18 C19 -134.3(4) . . . . ?
C5 C6 C18 C19 44.8(6) . . . . ?
C7 C6 C18 C23 44.7(5) . . . . ?
C5 C6 C18 C23 -136.2(4) . . . . ?
C23 C18 C19 C20 0.3(6) . . . . ?
C6 C18 C19 C20 179.3(4) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C37 N6 C21 C22 176.6(6) . . . . ?
C38 N6 C21 C22 -4.4(7) . . . . ?
C37 N6 C21 C20 -4.2(8) . . . . ?
C38 N6 C21 C20 174.7(5) . . . . ?
C19 C20 C21 C22 -1.5(6) . . . . ?
C19 C20 C21 N6 179.3(4) . . . . ?
N6 C21 C22 C23 -179.6(4) . . . . ?
C20 C21 C22 C23 1.3(7) . . . . ?
C21 C22 C23 C18 -0.3(7) . . . . ?
C19 C18 C23 C22 -0.6(6) . . . . ?
C6 C18 C23 C22 -179.6(4) . . . . ?
C5 N4 C24 C25 165.4(4) . . . . ?
C28 N4 C24 C25 -58.6(5) . . . . ?
N4 C24 C25 C26 57.6(5) . . . . ?
C24 C25 C26 C27 -55.0(5) . . . . ?
C25 C26 C27 C28 53.7(5) . . . . ?
C5 N4 C28 C27 -163.7(3) . . . . ?
C24 N4 C28 C27 59.4(4) . . . . ?
C26 C27 C28 N4 -56.6(5) . . . . ?
C1 N3 C30 C31 -160.1(4) . . . . ?
C34 N3 C30 C31 60.4(4) . . . . ?
N3 C30 C31 C32 -56.8(5) . . . . ?
C30 C31 C32 C33 52.7(5) . . . . ?
C31 C32 C33 C34 -52.4(5) . . . . ?
C1 N3 C34 C33 161.3(4) . . . . ?
C30 N3 C34 C33 -58.9(5) . . . . ?
C32 C33 C34 N3 55.5(6) . . . . ?

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.066

_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_ddz21093_0m
_database_code_depnum_ccdc_archive 'CCDC 2161242'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-09-24
_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         'C36 H38 N4 O2'
_chemical_formula_sum            'C36 H38 N4 O2'
_chemical_formula_weight         558.70
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0144(19)
_cell_length_b                   13.195(3)
_cell_length_c                   13.519(3)
_cell_angle_alpha                109.990(6)
_cell_angle_beta                 92.980(6)
_cell_angle_gamma                96.345(6)
_cell_volume                     1660.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    293
_cell_measurement_theta_max      48.475
_cell_measurement_theta_min      5.462
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31358
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                3544
_reflns_number_total             6166
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2100
_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: 
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A, 
 H30B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), 
 C36(H36A,H36B) 
2.b Aromatic/amide H refined with riding coordinates: 
 C4(H4), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17), 
 C20(H20), C21(H21), C23(H23), C24(H24) 
2.c Idealised Me refined as rotating group: 
 C18(H18A,H18B,H18C), C25(H25A,H25B,H25C) 
;
_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 0.4831(3) 0.81372(18) 0.0779(2) 0.0929(8) Uani 1 1 d . . . . .
O2 O 1.1717(3) 0.90859(17) 0.87863(17) 0.0894(7) Uani 1 1 d . . . . .
N1 N 0.4955(2) 0.33177(17) 0.34629(17) 0.0536(6) Uani 1 1 d . . . . .
N2 N 0.6369(3) 0.0464(2) 0.4521(2) 0.0873(9) Uani 1 1 d . . . . .
N3 N 0.3973(2) 0.15447(18) 0.3092(2) 0.0661(7) Uani 1 1 d . . . . .
N4 N 0.9389(2) 0.41200(16) 0.73600(16) 0.0494(5) Uani 1 1 d . . . . .
C1 C 0.4931(3) 0.2395(2) 0.3679(2) 0.0520(7) Uani 1 1 d . . . . .
C2 C 0.5896(3) 0.2300(2) 0.4420(2) 0.0501(7) Uani 1 1 d . . . . .
C3 C 0.6787(2) 0.32419(19) 0.50608(19) 0.0456(6) Uani 1 1 d . . . . .
C4 C 0.7689(3) 0.3228(2) 0.5880(2) 0.0487(6) Uani 1 1 d . . . . .
H4 H 0.7707 0.2582 0.6010 0.058 Uiso 1 1 calc R . . . .
C5 C 0.8552(2) 0.4136(2) 0.64994(19) 0.0464(6) Uani 1 1 d . . . . .
C6 C 0.8541(3) 0.5133(2) 0.6286(2) 0.0467(6) Uani 1 1 d . . . . .
C7 C 0.7679(3) 0.5136(2) 0.5473(2) 0.0490(6) Uani 1 1 d . . . . .
H7 H 0.7685 0.5779 0.5332 0.059 Uiso 1 1 calc R . . . .
C8 C 0.6775(2) 0.42142(19) 0.48316(19) 0.0453(6) Uani 1 1 d . . . . .
C9 C 0.5852(3) 0.4188(2) 0.3985(2) 0.0492(6) Uani 1 1 d . . . . .
C10 C 0.5813(3) 0.5115(2) 0.3628(2) 0.0531(7) Uani 1 1 d . . . . .
H10 H 0.6393 0.5753 0.3987 0.064 Uiso 1 1 calc R . . . .
C11 C 0.4990(3) 0.5086(2) 0.2819(2) 0.0543(7) Uani 1 1 d . . . . .
H11 H 0.4381 0.4452 0.2520 0.065 Uiso 1 1 calc R . . . .
C12 C 0.4903(3) 0.5908(2) 0.2327(2) 0.0497(6) Uani 1 1 d . . . . .
C13 C 0.5517(3) 0.6981(2) 0.2787(2) 0.0625(8) Uani 1 1 d . . . . .
H13 H 0.5975 0.7213 0.3460 0.075 Uiso 1 1 calc R . . . .
C14 C 0.5456(3) 0.7702(2) 0.2261(3) 0.0735(9) Uani 1 1 d . . . . .
H14 H 0.5856 0.8420 0.2585 0.088 Uiso 1 1 calc R . . . .
C15 C 0.4804(3) 0.7370(2) 0.1252(2) 0.0634(8) Uani 1 1 d . . . . .
C16 C 0.4173(3) 0.6327(2) 0.0798(2) 0.0665(8) Uani 1 1 d . . . . .
H16 H 0.3713 0.6098 0.0126 0.080 Uiso 1 1 calc R . . . .
C17 C 0.4220(3) 0.5614(2) 0.1340(2) 0.0633(8) Uani 1 1 d . . . . .
H17 H 0.3773 0.4908 0.1027 0.076 Uiso 1 1 calc R . . . .
C18 C 0.4137(5) 0.7830(3) -0.0243(3) 0.1141(15) Uani 1 1 d . . . . .
H18A H 0.4502 0.7228 -0.0722 0.171 Uiso 1 1 calc GR . . . .
H18B H 0.4242 0.8434 -0.0488 0.171 Uiso 1 1 calc GR . . . .
H18C H 0.3195 0.7621 -0.0211 0.171 Uiso 1 1 calc GR . . . .
C19 C 0.9400(3) 0.6168(2) 0.6942(2) 0.0481(6) Uani 1 1 d . . . . .
C20 C 0.9389(3) 0.6600(2) 0.8035(2) 0.0549(7) Uani 1 1 d . . . . .
H20 H 0.8853 0.6226 0.8375 0.066 Uiso 1 1 calc R . . . .
C21 C 1.0163(3) 0.7576(2) 0.8622(2) 0.0619(8) Uani 1 1 d . . . . .
H21 H 1.0135 0.7857 0.9351 0.074 Uiso 1 1 calc R . . . .
C22 C 1.0978(3) 0.8139(2) 0.8135(2) 0.0610(8) Uani 1 1 d . . . . .
C23 C 1.1003(3) 0.7728(2) 0.7062(2) 0.0661(8) Uani 1 1 d . . . . .
H23 H 1.1545 0.8101 0.6725 0.079 Uiso 1 1 calc R . . . .
C24 C 1.0214(3) 0.6747(2) 0.6478(2) 0.0575(7) Uani 1 1 d . . . . .
H24 H 1.0238 0.6474 0.5748 0.069 Uiso 1 1 calc R . . . .
C25 C 1.2609(5) 0.9674(3) 0.8327(3) 0.1273(18) Uani 1 1 d . . . . .
H25A H 1.2105 0.9871 0.7813 0.191 Uiso 1 1 calc GR . . . .
H25B H 1.3265 0.9226 0.7988 0.191 Uiso 1 1 calc GR . . . .
H25C H 1.3061 1.0320 0.8868 0.191 Uiso 1 1 calc GR . . . .
C26 C 0.9055(3) 0.3226(2) 0.7747(2) 0.0576(7) Uani 1 1 d . . . . .
H26A H 0.9336 0.2566 0.7270 0.069 Uiso 1 1 calc R . . . .
H26B H 0.8087 0.3097 0.7769 0.069 Uiso 1 1 calc R . . . .
C27 C 0.9762(3) 0.3503(3) 0.8843(2) 0.0741(9) Uani 1 1 d . . . . .
H27A H 0.9566 0.2892 0.9081 0.089 Uiso 1 1 calc R . . . .
H27B H 0.9417 0.4124 0.9330 0.089 Uiso 1 1 calc R . . . .
C28 C 1.1279(3) 0.3766(3) 0.8858(3) 0.0841(10) Uani 1 1 d . . . . .
H28A H 1.1646 0.3112 0.8461 0.101 Uiso 1 1 calc R . . . .
H28B H 1.1689 0.4017 0.9581 0.101 Uiso 1 1 calc R . . . .
C29 C 1.1615(3) 0.4638(3) 0.8378(2) 0.0696(9) Uani 1 1 d . . . . .
H29A H 1.1382 0.5324 0.8840 0.084 Uiso 1 1 calc R . . . .
H29B H 1.2578 0.4732 0.8315 0.084 Uiso 1 1 calc R . . . .
C30 C 1.0856(3) 0.4334(2) 0.7300(2) 0.0569(7) Uani 1 1 d . . . . .
H30A H 1.1044 0.4922 0.7029 0.068 Uiso 1 1 calc R . . . .
H30B H 1.1159 0.3689 0.6816 0.068 Uiso 1 1 calc R . . . .
C31 C 0.6118(3) 0.1275(2) 0.4484(2) 0.0609(8) Uani 1 1 d . . . . .
C32 C 0.3136(4) 0.1658(3) 0.2228(3) 0.0815(10) Uani 1 1 d . . . . .
H32A H 0.3651 0.2118 0.1915 0.098 Uiso 1 1 calc R . . . .
H32B H 0.2358 0.2000 0.2499 0.098 Uiso 1 1 calc R . . . .
C33 C 0.2678(4) 0.0558(3) 0.1403(3) 0.1003(12) Uani 1 1 d . . . . .
H33A H 0.3456 0.0250 0.1087 0.120 Uiso 1 1 calc R . . . .
H33B H 0.2089 0.0637 0.0849 0.120 Uiso 1 1 calc R . . . .
C34 C 0.1937(4) -0.0207(3) 0.1864(3) 0.1122(15) Uani 1 1 d . . . . .
H34A H 0.1744 -0.0929 0.1330 0.135 Uiso 1 1 calc R . . . .
H34B H 0.1085 0.0040 0.2080 0.135 Uiso 1 1 calc R . . . .
C35 C 0.2776(4) -0.0255(3) 0.2811(3) 0.1004(12) Uani 1 1 d . . . . .
H35A H 0.2247 -0.0685 0.3145 0.121 Uiso 1 1 calc R . . . .
H35B H 0.3562 -0.0607 0.2577 0.121 Uiso 1 1 calc R . . . .
C36 C 0.3221(3) 0.0865(2) 0.3596(3) 0.0722(9) Uani 1 1 d . . . . .
H36A H 0.2439 0.1194 0.3878 0.087 Uiso 1 1 calc R . . . .
H36B H 0.3791 0.0821 0.4179 0.087 Uiso 1 1 calc R . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C15 1.369(3) . ?
O1 C18 1.419(4) . ?
O2 C22 1.364(3) . ?
O2 C25 1.421(4) . ?
N1 C1 1.344(3) . ?
N1 C9 1.333(3) . ?
N2 C31 1.142(3) . ?
N3 C1 1.372(3) . ?
N3 C32 1.461(4) . ?
N3 C36 1.468(4) . ?
N4 C5 1.406(3) . ?
N4 C26 1.459(3) . ?
N4 C30 1.477(3) . ?
C1 C2 1.402(4) . ?
C2 C3 1.425(3) . ?
C2 C31 1.424(4) . ?
C3 C4 1.398(3) . ?
C3 C8 1.420(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 C6 1.441(3) . ?
C6 C7 1.363(3) . ?
C6 C19 1.491(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.416(3) . ?
C8 C9 1.422(3) . ?
C9 C10 1.464(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.322(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.461(3) . ?
C12 C13 1.391(4) . ?
C12 C17 1.375(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 C16 1.364(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(4) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.392(3) . ?
C19 C24 1.373(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C22 C23 1.366(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.515(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.517(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.519(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.510(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.501(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.506(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.518(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.498(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?

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
C15 O1 C18 117.7(3) . . ?
C22 O2 C25 118.0(3) . . ?
C9 N1 C1 121.0(2) . . ?
C1 N3 C32 119.1(2) . . ?
C1 N3 C36 120.4(2) . . ?
C32 N3 C36 111.3(2) . . ?
C5 N4 C26 117.0(2) . . ?
C5 N4 C30 116.0(2) . . ?
C26 N4 C30 111.5(2) . . ?
N1 C1 N3 116.4(2) . . ?
N1 C1 C2 120.9(2) . . ?
N3 C1 C2 122.5(2) . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 C31 122.4(2) . . ?
C31 C2 C3 118.1(2) . . ?
C4 C3 C2 122.2(2) . . ?
C4 C3 C8 119.5(2) . . ?
C8 C3 C2 118.3(2) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(2) . . ?
C5 C4 H4 118.8 . . ?
N4 C5 C6 119.8(2) . . ?
C4 C5 N4 121.4(2) . . ?
C4 C5 C6 118.8(2) . . ?
C5 C6 C19 122.6(2) . . ?
C7 C6 C5 118.5(2) . . ?
C7 C6 C19 118.9(2) . . ?
C6 C7 H7 118.2 . . ?
C6 C7 C8 123.5(2) . . ?
C8 C7 H7 118.2 . . ?
C3 C8 C9 117.6(2) . . ?
C7 C8 C3 117.2(2) . . ?
C7 C8 C9 125.2(2) . . ?
N1 C9 C8 122.3(2) . . ?
N1 C9 C10 115.2(2) . . ?
C8 C9 C10 122.5(2) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 122.9(2) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 115.4 . . ?
C10 C11 C12 129.1(3) . . ?
C12 C11 H11 115.4 . . ?
C13 C12 C11 123.5(2) . . ?
C17 C12 C11 119.2(2) . . ?
C17 C12 C13 117.2(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
O1 C15 C14 116.4(3) . . ?
C16 C15 O1 124.3(3) . . ?
C16 C15 C14 119.3(3) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 122.4(3) . . ?
C12 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C6 122.0(2) . . ?
C24 C19 C6 120.7(2) . . ?
C24 C19 C20 117.3(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
O2 C22 C21 115.9(3) . . ?
O2 C22 C23 124.6(3) . . ?
C23 C22 C21 119.5(3) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 122.2(3) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.7 . . ?
N4 C26 H26B 109.7 . . ?
N4 C26 C27 109.9(2) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.6(3) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.6(3) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.1(3) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
N4 C30 C29 110.6(2) . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N2 C31 C2 176.1(3) . . ?
N3 C32 H32A 109.7 . . ?
N3 C32 H32B 109.7 . . ?
N3 C32 C33 109.8(3) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.7(3) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 C35 110.6(3) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 C34 110.7(3) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
N3 C36 C35 110.3(3) . . ?
N3 C36 H36A 109.6 . . ?
N3 C36 H36B 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?

_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 0.000 0.500 229.7 60.1 ?

_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_dd21119_0m
_database_code_depnum_ccdc_archive 'CCDC 2161238'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 N4 O2'
_chemical_formula_weight         530.65

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      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                   9.4015(4)
_cell_length_b                   11.3355(5)
_cell_length_c                   13.9846(5)
_cell_angle_alpha                82.1270(10)
_cell_angle_beta                 70.8020(10)
_cell_angle_gamma                87.3020(10)
_cell_volume                     1394.20(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7493
_cell_measurement_theta_min      4.588
_cell_measurement_theta_max      52.720

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7023
_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            33329
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5181
_reflns_number_gt                3603
_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)+(0.0449P)²+0.4775P] 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       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5181
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4937(2) 0.02816(15) 0.72781(13) 0.0764(5) Uani 1 1 d . . . . .
O2 O -0.04838(18) 0.17211(14) 0.48162(11) 0.0656(5) Uani 1 1 d . . . . .
N1 N 0.68023(18) 0.57603(15) 0.24466(12) 0.0475(4) Uani 1 1 d . . . . .
N2 N 0.7639(3) 0.8865(2) -0.04179(16) 0.0805(7) Uani 1 1 d . . . . .
N3 N 0.84577(19) 0.73052(15) 0.19345(13) 0.0507(4) Uani 1 1 d . . . . .
N4 N 0.2633(2) 0.67912(17) -0.03980(14) 0.0587(5) Uani 1 1 d . . . . .
C1 C 0.7285(2) 0.67716(18) 0.17989(15) 0.0453(5) Uani 1 1 d . . . . .
C2 C 0.6629(2) 0.71692(18) 0.10467(14) 0.0455(5) Uani 1 1 d . . . . .
C3 C 0.5312(2) 0.65751(17) 0.10425(14) 0.0440(5) Uani 1 1 d . . . . .
C4 C 0.4602(2) 0.69774(19) 0.03211(15) 0.0496(5) Uani 1 1 d . . . . .
H4 H 0.4986 0.7639 -0.0154 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3336(2) 0.64100(19) 0.02983(15) 0.0498(5) Uani 1 1 d . . . . .
C6 C 0.2760(2) 0.54314(19) 0.10558(15) 0.0513(5) Uani 1 1 d . . . . .
H6 H 0.1921 0.5037 0.1046 0.062 Uiso 1 1 calc R U . . .
C7 C 0.3379(2) 0.50374(17) 0.18028(15) 0.0453(5) Uani 1 1 d . . . . .
C8 C 0.4738(2) 0.55749(17) 0.17984(14) 0.0433(5) Uani 1 1 d . . . . .
C9 C 0.5599(2) 0.51834(17) 0.24573(14) 0.0442(5) Uani 1 1 d . . . . .
C10 C 0.5243(2) 0.41090(18) 0.32194(15) 0.0484(5) Uani 1 1 d . . . . .
H10 H 0.4683 0.3503 0.3131 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5705(2) 0.39897(19) 0.40290(15) 0.0517(5) Uani 1 1 d . . . . .
H11 H 0.6275 0.4620 0.4068 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5453(2) 0.30143(18) 0.48690(15) 0.0480(5) Uani 1 1 d . . . . .
C13 C 0.4557(3) 0.2015(2) 0.50052(17) 0.0595(6) Uani 1 1 d . . . . .
H13 H 0.4061 0.1942 0.4540 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4399(3) 0.1142(2) 0.58128(18) 0.0637(6) Uani 1 1 d . . . . .
H14 H 0.3793 0.0487 0.5890 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5128(2) 0.12198(19) 0.65180(16) 0.0536(5) Uani 1 1 d . . . . .
C16 C 0.5989(3) 0.22003(19) 0.64134(17) 0.0567(6) Uani 1 1 d . . . . .
H16 H 0.6470 0.2275 0.6886 0.068 Uiso 1 1 calc R U . . .
C17 C 0.6136(3) 0.30769(19) 0.55976(16) 0.0563(6) Uani 1 1 d . . . . .
H17 H 0.6721 0.3740 0.5535 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5851(3) 0.0261(2) 0.7918(2) 0.0795(8) Uani 1 1 d . . . . .
H18A H 0.6892 0.0318 0.7503 0.119 Uiso 1 1 calc R U . . .
H18B H 0.5686 -0.0471 0.8375 0.119 Uiso 1 1 calc R U . . .
H18C H 0.5588 0.0921 0.8306 0.119 Uiso 1 1 calc R U . . .
C19 C 0.9080(3) 0.6812(2) 0.27406(18) 0.0623(6) Uani 1 1 d . . . . .
H19A H 0.9491 0.6021 0.2635 0.075 Uiso 1 1 calc R U . . .
H19B H 0.8319 0.6774 0.3409 0.075 Uiso 1 1 calc R U . . .
C20 C 1.0308(3) 0.7686(2) 0.2632(2) 0.0758(7) Uani 1 1 d . . . . .
H20A H 1.0435 0.7730 0.3287 0.091 Uiso 1 1 calc R U . . .
H20B H 1.1259 0.7456 0.2160 0.091 Uiso 1 1 calc R U . . .
C21 C 0.9779(3) 0.8844(2) 0.2231(2) 0.0820(8) Uani 1 1 d . . . . .
H21A H 1.0624 0.9366 0.1857 0.098 Uiso 1 1 calc R U . . .
H21B H 0.9107 0.9236 0.2784 0.098 Uiso 1 1 calc R U . . .
C22 C 0.8960(3) 0.8533(2) 0.15333(17) 0.0602(6) Uani 1 1 d . . . . .
H22A H 0.8108 0.9061 0.1561 0.072 Uiso 1 1 calc R U . . .
H22B H 0.9629 0.8583 0.0833 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7219(2) 0.8124(2) 0.02529(17) 0.0556(6) Uani 1 1 d . . . . .
C24 C 0.3045(3) 0.7869(2) -0.11118(17) 0.0616(6) Uani 1 1 d . . . . .
H24A H 0.4004 0.7774 -0.1637 0.074 Uiso 1 1 calc R U . . .
H24B H 0.3110 0.8539 -0.0764 0.074 Uiso 1 1 calc R U . . .
C25 C 0.1775(3) 0.8044(2) -0.1564(2) 0.0788(8) Uani 1 1 d . . . . .
H25A H 0.1027 0.8594 -0.1211 0.095 Uiso 1 1 calc R U . . .
H25B H 0.2159 0.8355 -0.2283 0.095 Uiso 1 1 calc R U . . .
C26 C 0.1107(3) 0.6833(2) -0.14227(19) 0.0699(7) Uani 1 1 d . . . . .
H26A H 0.1619 0.6412 -0.2000 0.084 Uiso 1 1 calc R U . . .
H26B H 0.0045 0.6893 -0.1351 0.084 Uiso 1 1 calc R U . . .
C27 C 0.1327(2) 0.6200(2) -0.04563(17) 0.0577(6) Uani 1 1 d . . . . .
H27A H 0.0449 0.6292 0.0134 0.069 Uiso 1 1 calc R U . . .
H27B H 0.1521 0.5358 -0.0502 0.069 Uiso 1 1 calc R U . . .
C28 C 0.2478(2) 0.41111(17) 0.26106(14) 0.0439(5) Uani 1 1 d . . . . .
C29 C 0.2182(2) 0.30289(18) 0.23633(16) 0.0493(5) Uani 1 1 d . . . . .
H29 H 0.2650 0.2848 0.1703 0.059 Uiso 1 1 calc R U . . .
C30 C 0.1206(2) 0.22057(19) 0.30745(16) 0.0526(5) Uani 1 1 d . . . . .
H30 H 0.1022 0.1485 0.2890 0.063 Uiso 1 1 calc R U . . .
C31 C 0.0510(2) 0.24651(19) 0.40582(15) 0.0489(5) Uani 1 1 d . . . . .
C32 C 0.0812(2) 0.35372(19) 0.43237(16) 0.0553(6) Uani 1 1 d . . . . .
H32 H 0.0361 0.3711 0.4988 0.066 Uiso 1 1 calc R U . . .
C33 C 0.1775(2) 0.43455(19) 0.36081(16) 0.0530(5) Uani 1 1 d . . . . .
H33 H 0.1960 0.5064 0.3796 0.064 Uiso 1 1 calc R U . . .
C34 C -0.1215(3) 0.0843(2) 0.4502(2) 0.0751(7) Uani 1 1 d . . . . .
H34A H -0.1690 0.1222 0.4028 0.113 Uiso 1 1 calc R U . . .
H34B H -0.1962 0.0440 0.5088 0.113 Uiso 1 1 calc R U . . .
H34C H -0.0485 0.0277 0.4179 0.113 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 C15 1.370(2) . ?
O1 C18 1.427(3) . ?
O2 C31 1.373(2) . ?
O2 C34 1.428(3) . ?
N1 C9 1.328(2) . ?
N1 C1 1.355(2) . ?
N2 C23 1.146(3) . ?
N3 C1 1.360(2) . ?
N3 C22 1.466(3) . ?
N3 C19 1.469(3) . ?
N4 C5 1.361(2) . ?
N4 C24 1.448(3) . ?
N4 C27 1.457(3) . ?
C1 C2 1.400(3) . ?
C2 C23 1.426(3) . ?
C2 C3 1.439(3) . ?
C3 C4 1.400(3) . ?
C3 C8 1.431(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(3) . ?
C6 C7 1.370(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.439(3) . ?
C7 C28 1.492(3) . ?
C8 C9 1.430(3) . ?
C9 C10 1.476(3) . ?
C10 C11 1.329(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.464(3) . ?
C11 H11 0.9300 . ?
C12 C17 1.382(3) . ?
C12 C13 1.398(3) . ?
C13 C14 1.369(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(3) . ?
C16 C17 1.381(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.513(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.484(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.511(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 C25 1.518(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.498(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.513(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.383(3) . ?
C28 C33 1.390(3) . ?
C29 C30 1.389(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(3) . ?
C32 C33 1.376(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
C15 O1 C18 117.19(18) . . ?
C31 O2 C34 116.95(17) . . ?
C9 N1 C1 121.09(17) . . ?
C1 N3 C22 125.49(17) . . ?
C1 N3 C19 121.13(17) . . ?
C22 N3 C19 111.36(16) . . ?
C5 N4 C24 123.42(17) . . ?
C5 N4 C27 123.44(18) . . ?
C24 N4 C27 113.03(16) . . ?
N1 C1 N3 113.99(17) . . ?
N1 C1 C2 120.81(17) . . ?
N3 C1 C2 125.16(18) . . ?
C1 C2 C23 123.51(18) . . ?
C1 C2 C3 119.29(17) . . ?
C23 C2 C3 117.18(17) . . ?
C4 C3 C8 120.93(17) . . ?
C4 C3 C2 120.57(18) . . ?
C8 C3 C2 118.49(17) . . ?
C5 C4 C3 121.48(19) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N4 C5 C4 122.15(19) . . ?
N4 C5 C6 120.43(18) . . ?
C4 C5 C6 117.38(18) . . ?
C7 C6 C5 123.19(18) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C6 C7 C8 119.80(18) . . ?
C6 C7 C28 114.63(17) . . ?
C8 C7 C28 125.43(17) . . ?
C9 C8 C3 116.68(17) . . ?
C9 C8 C7 126.27(18) . . ?
C3 C8 C7 117.02(17) . . ?
N1 C9 C8 123.03(18) . . ?
N1 C9 C10 113.13(17) . . ?
C8 C9 C10 123.84(17) . . ?
C11 C10 C9 121.40(19) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 129.6(2) . . ?
C10 C11 H11 115.2 . . ?
C12 C11 H11 115.2 . . ?
C17 C12 C13 116.51(19) . . ?
C17 C12 C11 118.23(18) . . ?
C13 C12 C11 125.26(19) . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 121.0(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 O1 124.3(2) . . ?
C16 C15 C14 119.2(2) . . ?
O1 C15 C14 116.5(2) . . ?
C15 C16 C17 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C12 123.0(2) . . ?
C16 C17 H17 118.5 . . ?
C12 C17 H17 118.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 103.27(18) . . ?
N3 C19 H19A 111.1 . . ?
C20 C19 H19A 111.1 . . ?
N3 C19 H19B 111.1 . . ?
C20 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
C21 C20 C19 104.7(2) . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C20 C21 C22 105.0(2) . . ?
C20 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
N3 C22 C21 103.92(18) . . ?
N3 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
N3 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
N2 C23 C2 175.6(2) . . ?
N4 C24 C25 103.84(18) . . ?
N4 C24 H24A 111.0 . . ?
C25 C24 H24A 111.0 . . ?
N4 C24 H24B 111.0 . . ?
C25 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C26 C25 C24 105.3(2) . . ?
C26 C25 H25A 110.7 . . ?
C24 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 C27 105.15(19) . . ?
C25 C26 H26A 110.7 . . ?
C27 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
C27 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
N4 C27 C26 103.52(18) . . ?
N4 C27 H27A 111.1 . . ?
C26 C27 H27A 111.1 . . ?
N4 C27 H27B 111.1 . . ?
C26 C27 H27B 111.1 . . ?
H27A C27 H27B 109.0 . . ?
C29 C28 C33 117.55(18) . . ?
C29 C28 C7 120.54(18) . . ?
C33 C28 C7 121.55(18) . . ?
C28 C29 C30 121.78(19) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C29 119.53(19) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
O2 C31 C30 124.25(19) . . ?
O2 C31 C32 116.28(18) . . ?
C30 C31 C32 119.46(19) . . ?
C33 C32 C31 120.24(19) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 121.42(19) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 N3 175.19(18) . . . . ?
C9 N1 C1 C2 -6.9(3) . . . . ?
C22 N3 C1 N1 -163.95(19) . . . . ?
C19 N3 C1 N1 -1.5(3) . . . . ?
C22 N3 C1 C2 18.3(3) . . . . ?
C19 N3 C1 C2 -179.3(2) . . . . ?
N1 C1 C2 C23 -170.7(2) . . . . ?
N3 C1 C2 C23 6.9(3) . . . . ?
N1 C1 C2 C3 7.5(3) . . . . ?
N3 C1 C2 C3 -174.87(19) . . . . ?
C1 C2 C3 C4 177.86(19) . . . . ?
C23 C2 C3 C4 -3.8(3) . . . . ?
C1 C2 C3 C8 -1.5(3) . . . . ?
C23 C2 C3 C8 176.88(18) . . . . ?
C8 C3 C4 C5 -1.3(3) . . . . ?
C2 C3 C4 C5 179.43(19) . . . . ?
C24 N4 C5 C4 -5.7(3) . . . . ?
C27 N4 C5 C4 178.5(2) . . . . ?
C24 N4 C5 C6 172.1(2) . . . . ?
C27 N4 C5 C6 -3.6(3) . . . . ?
C3 C4 C5 N4 180.0(2) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
N4 C5 C6 C7 -177.2(2) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 C6 C7 C8 -4.3(3) . . . . ?
C5 C6 C7 C28 171.64(19) . . . . ?
C4 C3 C8 C9 175.94(18) . . . . ?
C2 C3 C8 C9 -4.7(3) . . . . ?
C4 C3 C8 C7 -2.2(3) . . . . ?
C2 C3 C8 C7 177.11(18) . . . . ?
C6 C7 C8 C9 -173.07(19) . . . . ?
C28 C7 C8 C9 11.5(3) . . . . ?
C6 C7 C8 C3 4.9(3) . . . . ?
C28 C7 C8 C3 -170.58(18) . . . . ?
C1 N1 C9 C8 0.1(3) . . . . ?
C1 N1 C9 C10 -179.52(17) . . . . ?
C3 C8 C9 N1 5.7(3) . . . . ?
C7 C8 C9 N1 -176.36(19) . . . . ?
C3 C8 C9 C10 -174.70(18) . . . . ?
C7 C8 C9 C10 3.2(3) . . . . ?
N1 C9 C10 C11 23.0(3) . . . . ?
C8 C9 C10 C11 -156.6(2) . . . . ?
C9 C10 C11 C12 178.9(2) . . . . ?
C10 C11 C12 C17 176.4(2) . . . . ?
C10 C11 C12 C13 -4.2(4) . . . . ?
C17 C12 C13 C14 -1.1(3) . . . . ?
C11 C12 C13 C14 179.5(2) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C18 O1 C15 C16 -8.5(3) . . . . ?
C18 O1 C15 C14 170.9(2) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C13 C14 C15 O1 -177.9(2) . . . . ?
O1 C15 C16 C17 178.1(2) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C15 C16 C17 C12 -0.2(4) . . . . ?
C13 C12 C17 C16 1.4(3) . . . . ?
C11 C12 C17 C16 -179.2(2) . . . . ?
C1 N3 C19 C20 -178.6(2) . . . . ?
C22 N3 C19 C20 -13.9(3) . . . . ?
N3 C19 C20 C21 29.8(3) . . . . ?
C19 C20 C21 C22 -34.9(3) . . . . ?
C1 N3 C22 C21 156.8(2) . . . . ?
C19 N3 C22 C21 -7.1(3) . . . . ?
C20 C21 C22 N3 25.9(3) . . . . ?
C5 N4 C24 C25 -169.0(2) . . . . ?
C27 N4 C24 C25 7.2(3) . . . . ?
N4 C24 C25 C26 -23.4(3) . . . . ?
C24 C25 C26 C27 30.9(3) . . . . ?
C5 N4 C27 C26 -172.2(2) . . . . ?
C24 N4 C27 C26 11.6(3) . . . . ?
C25 C26 C27 N4 -25.9(3) . . . . ?
C6 C7 C28 C29 61.0(3) . . . . ?
C8 C7 C28 C29 -123.4(2) . . . . ?
C6 C7 C28 C33 -112.0(2) . . . . ?
C8 C7 C28 C33 63.6(3) . . . . ?
C33 C28 C29 C30 0.8(3) . . . . ?
C7 C28 C29 C30 -172.41(18) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C34 O2 C31 C30 -21.6(3) . . . . ?
C34 O2 C31 C32 158.5(2) . . . . ?
C29 C30 C31 O2 179.35(19) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
O2 C31 C32 C33 -178.9(2) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C32 C33 C28 -0.6(3) . . . . ?
C29 C28 C33 C32 -0.5(3) . . . . ?
C7 C28 C33 C32 172.7(2) . . . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.032

_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_dd21006_0m
_database_code_depnum_ccdc_archive 'CCDC 2161239'
loop_
_audit_author_name
_audit_author_address
'Xiaobo Huang'
;College of Chemistry and Materials Engineering, Wenzhou University
China
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-06-13 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 H40 N6'
_chemical_formula_weight         556.74

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/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                   17.1607(13)
_cell_length_b                   8.3021(7)
_cell_length_c                   24.754(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.113(2)
_cell_angle_gamma                90
_cell_volume                     3404.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3298
_cell_measurement_theta_min      5.193
_cell_measurement_theta_max      50.202

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.065
_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  0.6522
_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            27781
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.459
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5977
_reflns_number_gt                2182
_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)+(0.1729P)²] 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         5977
_refine_ls_number_parameters     448
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1994
_refine_ls_R_factor_gt           0.0914
_refine_ls_wR_factor_ref         0.3211
_refine_ls_wR_factor_gt          0.2639
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.215 -0.002 0.213 128 40 ' '
2 0.785 0.002 0.787 128 40 ' '
3 0.785 0.498 0.287 128 40 ' '
4 0.215 0.502 0.713 128 40 ' '
_platon_squeeze_details          
;
;


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 0.3694(2) 0.5579(5) 0.48490(19) 0.0956(11) Uani 1 1 d . . . . .
N2 N 0.3565(2) 0.7436(6) 0.4161(2) 0.1129(13) Uani 1 1 d . . . . .
N3 N 0.0916(2) 0.0422(5) 0.38004(18) 0.1100(13) Uani 1 1 d . . . . .
N4 N 0.1828(4) 0.5674(8) 0.2983(3) 0.183(3) Uani 1 1 d . . . . .
N5 N 0.6435(3) 0.4371(6) 0.8174(2) 0.1297(15) Uani 1 1 d . . . . .
C1 C 0.3306(3) 0.6003(5) 0.4327(3) 0.0943(14) Uani 1 1 d . . . . .
C2 C 0.2681(3) 0.5084(6) 0.3992(2) 0.0955(14) Uani 1 1 d . . . . .
C3 C 0.2432(2) 0.3661(5) 0.4216(2) 0.0809(11) Uani 1 1 d . . . . .
C4 C 0.1792(2) 0.2707(6) 0.3906(2) 0.0966(14) Uani 1 1 d . . . . .
H4 H 0.1526 0.3015 0.3543 0.116 Uiso 1 1 calc R U . . .
C5 C 0.1546(2) 0.1294(5) 0.4133(2) 0.0941(14) Uani 1 1 d . . . . .
C6 C 0.1956(2) 0.0846(5) 0.4692(2) 0.0881(13) Uani 1 1 d . . . . .
C7 C 0.2587(3) 0.1802(6) 0.4973(2) 0.0975(14) Uani 1 1 d . . . . .
H7 H 0.2866 0.1490 0.5332 0.117 Uiso 1 1 calc R U . . .
C8 C 0.2842(2) 0.3226(5) 0.4755(2) 0.0851(12) Uani 1 1 d . . . . .
C9 C 0.3486(3) 0.4215(5) 0.5061(2) 0.0916(13) Uani 1 1 d . . . . .
C10 C 0.3931(3) 0.3891(6) 0.5644(2) 0.0999(14) Uani 1 1 d . . . . .
H10 H 0.3760 0.3044 0.5831 0.120 Uiso 1 1 calc R U . . .
C11 C 0.4571(3) 0.4757(5) 0.5920(2) 0.0987(14) Uani 1 1 d . . . . .
H11 H 0.4735 0.5571 0.5716 0.118 Uiso 1 1 calc R U . . .
C12 C 0.5037(2) 0.4589(6) 0.6491(2) 0.0926(14) Uani 1 1 d . . . . .
C13 C 0.4860(3) 0.3534(6) 0.6874(3) 0.1124(16) Uani 1 1 d . . . . .
H13 H 0.4421 0.2846 0.6756 0.135 Uiso 1 1 calc R U . . .
C14 C 0.5311(3) 0.3457(6) 0.7425(3) 0.1200(17) Uani 1 1 d . . . . .
H14 H 0.5161 0.2731 0.7665 0.144 Uiso 1 1 calc R U . . .
C15 C 0.5983(3) 0.4437(6) 0.7630(2) 0.1018(14) Uani 1 1 d . U . . .
C16 C 0.6170(3) 0.5486(6) 0.7236(2) 0.1060(15) Uani 1 1 d . U . . .
H16 H 0.6621 0.6146 0.7348 0.127 Uiso 1 1 calc R U . . .
C17 C 0.5716(3) 0.5574(5) 0.6693(2) 0.1015(14) Uani 1 1 d . . . . .
H17 H 0.5861 0.6304 0.6451 0.122 Uiso 1 1 calc R U . . .
C18 C 0.1720(2) -0.0527(5) 0.49914(19) 0.0876(13) Uani 1 1 d . . . . .
C19 C 0.1084(3) -0.0442(6) 0.5229(2) 0.1113(16) Uani 1 1 d . . . . .
H19 H 0.0821 0.0540 0.5225 0.134 Uiso 1 1 calc R U . . .
C20 C 0.0819(3) -0.1742(6) 0.5472(3) 0.1276(19) Uani 1 1 d . . . . .
H20 H 0.0375 -0.1630 0.5617 0.153 Uiso 1 1 calc R U . . .
C21 C 0.1197(3) -0.3203(6) 0.5503(3) 0.131(2) Uani 1 1 d D . . . .
C22 C 0.1873(3) -0.3275(6) 0.5290(3) 0.135(2) Uani 1 1 d . . . . .
H22 H 0.2155 -0.4239 0.5307 0.162 Uiso 1 1 calc R U . . .
C23 C 0.2129(3) -0.1952(6) 0.5056(2) 0.1130(16) Uani 1 1 d . . . . .
H23 H 0.2599 -0.2026 0.4936 0.136 Uiso 1 1 calc R U . . .
C24 C 0.4209(3) 0.8390(6) 0.4534(2) 0.1225(18) Uani 1 1 d D . . . .
H24A H 0.4682 0.7730 0.4686 0.147 Uiso 1 1 calc R U . A 1
H24B H 0.4026 0.8842 0.4841 0.147 Uiso 1 1 calc R U . A 1
C27 C 0.3244(4) 0.8260(6) 0.3627(3) 0.1324(19) Uani 1 1 d D . . . .
H27A H 0.2661 0.8349 0.3542 0.159 Uiso 1 1 calc R U . B 1
H27B H 0.3387 0.7688 0.3325 0.159 Uiso 1 1 calc R U . B 1
C28 C 0.0519(4) 0.0953(7) 0.3239(3) 0.170(3) Uani 1 1 d D . . . .
H28A H 0.0878 0.0898 0.2995 0.204 Uiso 1 1 calc R U . C 1
H28B H 0.0312 0.2041 0.3237 0.204 Uiso 1 1 calc R U . C 1
C31 C 0.0751(3) -0.1270(7) 0.3862(2) 0.144(2) Uani 1 1 d D . . . .
H31A H 0.0425 -0.1423 0.4124 0.173 Uiso 1 1 calc R U . D 1
H31B H 0.1248 -0.1877 0.3989 0.173 Uiso 1 1 calc R U . D 1
C32 C 0.2237(4) 0.5490(7) 0.3435(4) 0.127(2) Uani 1 1 d . . . . .
C33 C 0.7193(3) 0.5207(8) 0.8345(3) 0.156(3) Uani 1 1 d . . . . .
H33A H 0.7523 0.4921 0.8100 0.235 Uiso 1 1 calc R U . . .
H33B H 0.7465 0.4911 0.8722 0.235 Uiso 1 1 calc R U . . .
H33C H 0.7099 0.6348 0.8326 0.235 Uiso 1 1 calc R U . . .
C34 C 0.6156(4) 0.3459(8) 0.8580(3) 0.156(2) Uani 1 1 d . . . . .
H34A H 0.5668 0.3931 0.8628 0.233 Uiso 1 1 calc R U . . .
H34B H 0.6561 0.3468 0.8930 0.233 Uiso 1 1 calc R U . . .
H34C H 0.6052 0.2369 0.8452 0.233 Uiso 1 1 calc R U . . .
N6 N 0.0855(6) -0.4616(8) 0.5666(4) 0.140(3) Uani 0.7 1 d D U P E 1
C25 C 0.4395(6) 0.9698(12) 0.4168(5) 0.157(3) Uani 0.7 1 d D U P F 1
H25A H 0.4536 1.0690 0.4378 0.189 Uiso 0.7 1 calc R U P F 1
H25B H 0.4839 0.9387 0.4015 0.189 Uiso 0.7 1 calc R U P F 1
C26 C 0.3635(6) 0.9902(12) 0.3712(5) 0.158(3) Uani 0.7 1 d D U P F 1
H26A H 0.3755 1.0271 0.3370 0.189 Uiso 0.7 1 calc R U P F 1
H26B H 0.3281 1.0679 0.3820 0.189 Uiso 0.7 1 calc R U P F 1
C29 C -0.0193(6) -0.0330(11) 0.3066(5) 0.152(3) Uani 0.7 1 d D U P G 1
H29A H -0.0608 -0.0154 0.3260 0.183 Uiso 0.7 1 calc R U P G 1
H29B H -0.0432 -0.0349 0.2665 0.183 Uiso 0.7 1 calc R U P G 1
C30 C 0.0284(6) -0.1786(12) 0.3263(4) 0.152(3) Uani 0.7 1 d D U P G 1
H30A H 0.0648 -0.2034 0.3034 0.183 Uiso 0.7 1 calc R U P G 1
H30B H -0.0060 -0.2709 0.3270 0.183 Uiso 0.7 1 calc R U P G 1
C35 C 0.0082(7) -0.4544(14) 0.5787(6) 0.190(5) Uani 0.7 1 d . U P E 1
H35A H 0.0089 -0.3715 0.6059 0.286 Uiso 0.7 1 calc R U P E 1
H35B H -0.0032 -0.5562 0.5934 0.286 Uiso 0.7 1 calc R U P E 1
H35C H -0.0327 -0.4306 0.5451 0.286 Uiso 0.7 1 calc R U P E 1
C36 C 0.1164(8) -0.6186(11) 0.5568(5) 0.183(5) Uani 0.7 1 d . U P E 1
H36A H 0.1047 -0.6382 0.5173 0.274 Uiso 0.7 1 calc R U P E 1
H36B H 0.0913 -0.7001 0.5740 0.274 Uiso 0.7 1 calc R U P E 1
H36C H 0.1738 -0.6214 0.5727 0.274 Uiso 0.7 1 calc R U P E 1
N6' N 0.1158(15) -0.422(2) 0.5986(8) 0.139(4) Uani 0.3 1 d D U P E 2
C25' C 0.4082(17) 1.012(2) 0.4224(9) 0.157(4) Uani 0.3 1 d D U P F 2
H25C H 0.3631 1.0705 0.4299 0.188 Uiso 0.3 1 calc R U P F 2
H25D H 0.4564 1.0782 0.4334 0.188 Uiso 0.3 1 calc R U P F 2
C26' C 0.3905(15) 0.960(3) 0.3604(10) 0.157(4) Uani 0.3 1 d D U P F 2
H26C H 0.4376 0.9148 0.3512 0.189 Uiso 0.3 1 calc R U P F 2
H26D H 0.3685 1.0469 0.3348 0.189 Uiso 0.3 1 calc R U P F 2
C29' C 0.0202(16) -0.060(2) 0.2874(8) 0.152(3) Uani 0.3 1 d D U P G 2
H29C H -0.0233 -0.0391 0.2543 0.182 Uiso 0.3 1 calc R U P G 2
H29D H 0.0624 -0.1244 0.2787 0.182 Uiso 0.3 1 calc R U P G 2
C30' C -0.0081(11) -0.122(4) 0.3381(8) 0.151(3) Uani 0.3 1 d D U P G 2
H30C H -0.0323 -0.2277 0.3311 0.181 Uiso 0.3 1 calc R U P G 2
H30D H -0.0464 -0.0481 0.3477 0.181 Uiso 0.3 1 calc R U P G 2
C35' C 0.0560(19) -0.405(4) 0.6220(16) 0.201(6) Uani 0.3 1 d . U P E 2
H35D H 0.0501 -0.2928 0.6299 0.302 Uiso 0.3 1 calc R U P E 2
H35E H 0.0671 -0.4650 0.6562 0.302 Uiso 0.3 1 calc R U P E 2
H35F H 0.0070 -0.4433 0.5970 0.302 Uiso 0.3 1 calc R U P E 2
C36' C 0.152(2) -0.581(3) 0.6025(13) 0.182(6) Uani 0.3 1 d . U P E 2
H36D H 0.1773 -0.6053 0.6409 0.273 Uiso 0.3 1 calc R U P E 2
H36E H 0.1917 -0.5827 0.5814 0.273 Uiso 0.3 1 calc R U P E 2
H36F H 0.1110 -0.6593 0.5876 0.273 Uiso 0.3 1 calc R U P E 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 1.335(6) . ?
N1 C1 1.338(6) . ?
N2 C1 1.370(6) . ?
N2 C27 1.463(7) . ?
N2 C24 1.473(6) . ?
N3 C5 1.380(5) . ?
N3 C28 1.447(6) . ?
N3 C31 1.449(6) . ?
N4 C32 1.166(8) . ?
N5 C15 1.369(6) . ?
N5 C34 1.436(7) . ?
N5 C33 1.438(7) . ?
C1 C2 1.398(6) . ?
C2 C3 1.418(6) . ?
C2 C32 1.430(9) . ?
C3 C8 1.385(5) . ?
C3 C4 1.408(6) . ?
C4 C5 1.413(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.429(6) . ?
C6 C7 1.376(5) . ?
C6 C18 1.473(6) . ?
C7 C8 1.415(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.426(6) . ?
C9 C10 1.473(6) . ?
C10 C11 1.341(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.438(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(6) . ?
C12 C17 1.404(6) . ?
C13 C14 1.383(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(7) . ?
C16 C17 1.369(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.364(6) . ?
C18 C19 1.370(6) . ?
C19 C20 1.369(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(7) . ?
C21 N6 1.416(8) . ?
C21 N6' 1.481(16) . ?
C22 C23 1.366(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.500(10) . ?
C24 C25' 1.619(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C27 C26 1.510(10) . ?
C27 C26' 1.601(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29' 1.587(17) . ?
C28 C29 1.593(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C31 C30 1.550(9) . ?
C31 C30' 1.604(16) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
N6 C35 1.436(14) . ?
N6 C36 1.452(13) . ?
C25 C26 1.497(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C29 C30 1.470(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N6' C35' 1.31(4) . ?
N6' C36' 1.45(4) . ?
C25' C26' 1.55(2) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C29' C30' 1.546(19) . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 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 119.0(4) . . ?
C1 N2 C27 126.9(4) . . ?
C1 N2 C24 122.0(5) . . ?
C27 N2 C24 111.1(4) . . ?
C5 N3 C28 120.8(4) . . ?
C5 N3 C31 126.1(4) . . ?
C28 N3 C31 109.9(4) . . ?
C15 N5 C34 120.1(5) . . ?
C15 N5 C33 120.4(6) . . ?
C34 N5 C33 119.4(5) . . ?
N1 C1 N2 113.5(4) . . ?
N1 C1 C2 122.8(5) . . ?
N2 C1 C2 123.7(5) . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 C32 125.2(5) . . ?
C3 C2 C32 115.7(4) . . ?
C8 C3 C4 120.5(4) . . ?
C8 C3 C2 117.7(4) . . ?
C4 C3 C2 121.8(5) . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
N3 C5 C4 117.8(5) . . ?
N3 C5 C6 123.6(4) . . ?
C4 C5 C6 118.6(4) . . ?
C7 C6 C5 117.6(4) . . ?
C7 C6 C18 118.4(4) . . ?
C5 C6 C18 123.9(4) . . ?
C6 C7 C8 124.8(4) . . ?
C6 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
C3 C8 C7 117.1(4) . . ?
C3 C8 C9 119.3(4) . . ?
C7 C8 C9 123.6(5) . . ?
N1 C9 C8 122.0(5) . . ?
N1 C9 C10 114.7(4) . . ?
C8 C9 C10 123.1(5) . . ?
C11 C10 C9 123.2(5) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C10 C11 C12 128.3(5) . . ?
C10 C11 H11 115.9 . . ?
C12 C11 H11 115.9 . . ?
C13 C12 C17 115.9(5) . . ?
C13 C12 C11 124.8(4) . . ?
C17 C12 C11 119.3(5) . . ?
C12 C13 C14 122.6(4) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 122.0(5) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
N5 C15 C14 122.6(5) . . ?
N5 C15 C16 122.3(5) . . ?
C14 C15 C16 115.1(5) . . ?
C17 C16 C15 122.7(4) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C12 121.6(5) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C23 C18 C19 116.0(4) . . ?
C23 C18 C6 121.9(4) . . ?
C19 C18 C6 122.1(4) . . ?
C20 C19 C18 122.7(4) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 121.2(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 116.4(5) . . ?
C20 C21 N6 121.7(6) . . ?
C22 C21 N6 121.3(6) . . ?
C20 C21 N6' 115.6(10) . . ?
C22 C21 N6' 119.9(11) . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C18 C23 C22 122.3(5) . . ?
C18 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
N2 C24 C25 104.8(6) . . ?
N2 C24 C25' 101.2(10) . . ?
N2 C24 H24A 110.8 . . ?
C25 C24 H24A 110.8 . . ?
N2 C24 H24B 110.8 . . ?
C25 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
N2 C27 C26 104.3(6) . . ?
N2 C27 C26' 104.7(11) . . ?
N2 C27 H27A 110.9 . . ?
C26 C27 H27A 110.9 . . ?
N2 C27 H27B 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
N3 C28 C29' 107.8(9) . . ?
N3 C28 C29 101.0(6) . . ?
N3 C28 H28A 111.6 . . ?
C29 C28 H28A 111.6 . . ?
N3 C28 H28B 111.6 . . ?
C29 C28 H28B 111.6 . . ?
H28A C28 H28B 109.4 . . ?
N3 C31 C30 103.6(5) . . ?
N3 C31 C30' 93.2(11) . . ?
N3 C31 H31A 111.1 . . ?
C30 C31 H31A 111.0 . . ?
N3 C31 H31B 111.0 . . ?
C30 C31 H31B 111.1 . . ?
H31A C31 H31B 109.0 . . ?
N4 C32 C2 172.8(6) . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 N6 C35 120.0(8) . . ?
C21 N6 C36 120.0(8) . . ?
C35 N6 C36 118.0(8) . . ?
C26 C25 C24 104.9(8) . . ?
C26 C25 H25A 110.8 . . ?
C24 C25 H25A 110.8 . . ?
C26 C25 H25B 110.8 . . ?
C24 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C25 C26 C27 105.7(8) . . ?
C25 C26 H26A 110.6 . . ?
C27 C26 H26A 110.6 . . ?
C25 C26 H26B 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C30 C29 C28 98.0(7) . . ?
C30 C29 H29A 112.2 . . ?
C28 C29 H29A 112.2 . . ?
C30 C29 H29B 112.2 . . ?
C28 C29 H29B 112.2 . . ?
H29A C29 H29B 109.8 . . ?
C29 C30 C31 101.2(8) . . ?
C29 C30 H30A 111.5 . . ?
C31 C30 H30A 111.5 . . ?
C29 C30 H30B 111.5 . . ?
C31 C30 H30B 111.5 . . ?
H30A C30 H30B 109.3 . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35' N6' C36' 116(2) . . ?
C35' N6' C21 120(2) . . ?
C36' N6' C21 117.6(18) . . ?
C26' C25' C24 100.8(18) . . ?
C26' C25' H25C 111.6 . . ?
C24 C25' H25C 111.6 . . ?
C26' C25' H25D 111.6 . . ?
C24 C25' H25D 111.6 . . ?
H25C C25' H25D 109.4 . . ?
C25' C26' C27 96.8(16) . . ?
C25' C26' H26C 112.4 . . ?
C27 C26' H26C 112.4 . . ?
C25' C26' H26D 112.4 . . ?
C27 C26' H26D 112.4 . . ?
H26C C26' H26D 110.0 . . ?
C30' C29' C28 86.6(16) . . ?
C30' C29' H29C 114.2 . . ?
C28 C29' H29C 114.2 . . ?
C30' C29' H29D 114.2 . . ?
C28 C29' H29D 114.2 . . ?
H29C C29' H29D 111.4 . . ?
C29' C30' C31 101.8(15) . . ?
C29' C30' H30C 111.4 . . ?
C31 C30' H30C 111.4 . . ?
C29' C30' H30D 111.4 . . ?
C31 C30' H30D 111.4 . . ?
H30C C30' H30D 109.3 . . ?
N6' C35' H35D 109.5 . . ?
N6' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
N6' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
N6' C36' H36D 109.5 . . ?
N6' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
N6' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 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 N2 179.1(4) . . . . ?
C9 N1 C1 C2 0.7(6) . . . . ?
C27 N2 C1 N1 -177.4(4) . . . . ?
C24 N2 C1 N1 -0.2(6) . . . . ?
C27 N2 C1 C2 0.9(7) . . . . ?
C24 N2 C1 C2 178.1(4) . . . . ?
N1 C1 C2 C3 1.5(6) . . . . ?
N2 C1 C2 C3 -176.7(4) . . . . ?
N1 C1 C2 C32 179.0(5) . . . . ?
N2 C1 C2 C32 0.8(7) . . . . ?
C1 C2 C3 C8 -1.9(6) . . . . ?
C32 C2 C3 C8 -179.7(4) . . . . ?
C1 C2 C3 C4 178.2(4) . . . . ?
C32 C2 C3 C4 0.5(6) . . . . ?
C8 C3 C4 C5 0.4(6) . . . . ?
C2 C3 C4 C5 -179.8(4) . . . . ?
C28 N3 C5 C4 -0.5(7) . . . . ?
C31 N3 C5 C4 157.2(5) . . . . ?
C28 N3 C5 C6 179.3(5) . . . . ?
C31 N3 C5 C6 -23.0(8) . . . . ?
C3 C4 C5 N3 -179.7(4) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
N3 C5 C6 C7 178.5(4) . . . . ?
C4 C5 C6 C7 -1.8(6) . . . . ?
N3 C5 C6 C18 -4.5(7) . . . . ?
C4 C5 C6 C18 175.3(4) . . . . ?
C5 C6 C7 C8 2.2(6) . . . . ?
C18 C6 C7 C8 -175.0(4) . . . . ?
C4 C3 C8 C7 -0.1(6) . . . . ?
C2 C3 C8 C7 -180.0(4) . . . . ?
C4 C3 C8 C9 -179.9(4) . . . . ?
C2 C3 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C3 -1.2(6) . . . . ?
C6 C7 C8 C9 178.5(4) . . . . ?
C1 N1 C9 C8 -2.4(6) . . . . ?
C1 N1 C9 C10 -177.9(4) . . . . ?
C3 C8 C9 N1 1.9(6) . . . . ?
C7 C8 C9 N1 -177.8(4) . . . . ?
C3 C8 C9 C10 177.0(4) . . . . ?
C7 C8 C9 C10 -2.7(6) . . . . ?
N1 C9 C10 C11 -9.1(6) . . . . ?
C8 C9 C10 C11 175.5(4) . . . . ?
C9 C10 C11 C12 178.0(4) . . . . ?
C10 C11 C12 C13 -4.6(8) . . . . ?
C10 C11 C12 C17 176.7(4) . . . . ?
C17 C12 C13 C14 1.1(7) . . . . ?
C11 C12 C13 C14 -177.6(5) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C34 N5 C15 C14 -9.9(8) . . . . ?
C33 N5 C15 C14 169.8(5) . . . . ?
C34 N5 C15 C16 170.9(5) . . . . ?
C33 N5 C15 C16 -9.3(8) . . . . ?
C13 C14 C15 N5 -179.9(5) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
N5 C15 C16 C17 -179.2(5) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C15 C16 C17 C12 -1.3(7) . . . . ?
C13 C12 C17 C16 -0.1(7) . . . . ?
C11 C12 C17 C16 178.6(4) . . . . ?
C7 C6 C18 C23 -80.5(6) . . . . ?
C5 C6 C18 C23 102.5(5) . . . . ?
C7 C6 C18 C19 98.5(5) . . . . ?
C5 C6 C18 C19 -78.5(6) . . . . ?
C23 C18 C19 C20 -6.0(8) . . . . ?
C6 C18 C19 C20 175.0(5) . . . . ?
C18 C19 C20 C21 1.9(9) . . . . ?
C19 C20 C21 C22 1.7(9) . . . . ?
C19 C20 C21 N6 -169.3(7) . . . . ?
C19 C20 C21 N6' 150.5(10) . . . . ?
C20 C21 C22 C23 -1.0(9) . . . . ?
N6 C21 C22 C23 170.0(7) . . . . ?
N6' C21 C22 C23 -148.3(9) . . . . ?
C19 C18 C23 C22 6.7(8) . . . . ?
C6 C18 C23 C22 -174.2(5) . . . . ?
C21 C22 C23 C18 -3.4(9) . . . . ?
C1 N2 C24 C25 171.4(5) . . . . ?
C27 N2 C24 C25 -11.0(6) . . . . ?
C1 N2 C24 C25' -163.1(10) . . . . ?
C27 N2 C24 C25' 14.5(11) . . . . ?
C1 N2 C27 C26 169.4(6) . . . . ?
C24 N2 C27 C26 -8.0(7) . . . . ?
C1 N2 C27 C26' -166.2(11) . . . . ?
C24 N2 C27 C26' 16.4(11) . . . . ?
C5 N3 C28 C29' 150.0(11) . . . . ?
C31 N3 C28 C29' -11.0(12) . . . . ?
C5 N3 C28 C29 -174.8(6) . . . . ?
C31 N3 C28 C29 24.2(7) . . . . ?
C5 N3 C31 C30 -154.1(6) . . . . ?
C28 N3 C31 C30 5.6(7) . . . . ?
C5 N3 C31 C30' 174.4(10) . . . . ?
C28 N3 C31 C30' -25.9(11) . . . . ?
C20 C21 N6 C35 1.7(14) . . . . ?
C22 C21 N6 C35 -168.8(9) . . . . ?
N6' C21 N6 C35 92(2) . . . . ?
C20 C21 N6 C36 165.3(9) . . . . ?
C22 C21 N6 C36 -5.3(14) . . . . ?
N6' C21 N6 C36 -104(2) . . . . ?
N2 C24 C25 C26 25.7(9) . . . . ?
C25' C24 C25 C26 -59(2) . . . . ?
C24 C25 C26 C27 -31.2(11) . . . . ?
N2 C27 C26 C25 24.1(9) . . . . ?
C26' C27 C26 C25 -70(3) . . . . ?
N3 C28 C29 C30 -45.8(10) . . . . ?
C29' C28 C29 C30 59.6(15) . . . . ?
C28 C29 C30 C31 48.9(11) . . . . ?
N3 C31 C30 C29 -36.0(10) . . . . ?
C30' C31 C30 C29 38.4(17) . . . . ?
C20 C21 N6' C35' 26(2) . . . . ?
C22 C21 N6' C35' 173.5(19) . . . . ?
N6 C21 N6' C35' -83(3) . . . . ?
C20 C21 N6' C36' 177.5(17) . . . . ?
C22 C21 N6' C36' -35(2) . . . . ?
N6 C21 N6' C36' 68(2) . . . . ?
N2 C24 C25' C26' -41(2) . . . . ?
C25 C24 C25' C26' 60(2) . . . . ?
C24 C25' C26' C27 48(2) . . . . ?
N2 C27 C26' C25' -41(2) . . . . ?
C26 C27 C26' C25' 51(2) . . . . ?
N3 C28 C29' C30' 43.2(17) . . . . ?
C29 C28 C29' C30' -40.5(11) . . . . ?
C28 C29' C30' C31 -60(2) . . . . ?
N3 C31 C30' C29' 57.3(19) . . . . ?
C30 C31 C30' C29' -53.0(14) . . . . ?

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
C29 H29B N4 0.97 2.65 3.393(12) 133.6 2_545
C29 H29B N4 0.97 2.65 3.393(12) 133.6 2_545
C29 H29B N4 0.97 2.65 3.393(12) 133.6 2_545
C29 H29B N4 0.97 2.65 3.393(12) 133.6 2_545
C29 H29B N4 0.97 2.65 3.393(12) 133.6 2_545

_refine_diff_density_max         0.176
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-4



