# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_yxq_lyz_fe_mdn_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2250444'
loop_
_audit_author_name
_audit_author_address
'Yanzhao Liu'
;Sichuan University
China
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 N4'
_chemical_formula_sum            'C24 H26 N4'
_chemical_formula_weight         370.49
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.998(3)
_cell_length_b                   11.807(4)
_cell_length_c                   16.290(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.724(9)
_cell_angle_gamma                90
_cell_volume                     2071.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4215
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      24.257
_cell_measurement_theta_min      2.464
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1934 before and 0.1082 after correction.
The Ratio of minimum to maximum transmission is 0.3547.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29039
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2343
_reflns_number_total             3633
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0118(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+0.6527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1319
_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. Others
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(1)
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B), C13(H13A,H13B), C9(H9A,H9B), C9A(H9AA,H9AB)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C14(H14), C15(H15), C22(H22), C23(H23)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C24(H24A,H24B,
 H24C), C24A(H24D,H24E,H24F)
;
_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 0.84719(17) -0.55757(18) -0.16560(13) 0.0676(6) Uani 1 1 d . . . . .
N2 N 0.0188(2) -0.5709(2) -0.40510(16) 0.0949(8) Uani 1 1 d . . . . .
N3 N 0.22254(18) -0.7039(2) -0.17774(14) 0.0732(6) Uani 1 1 d . . . . .
N9 N 0.4726(2) -0.24691(19) -0.56226(13) 0.0740(6) Uani 1 1 d . . . . .
C1 C 0.9241(3) -0.7478(3) -0.1197(3) 0.1215(14) Uani 1 1 d . . . . .
H1A H 0.8474 -0.7837 -0.1452 0.182 Uiso 1 1 calc R U . . .
H1B H 0.9629 -0.7899 -0.0710 0.182 Uiso 1 1 calc R U . . .
H1C H 0.9783 -0.7455 -0.1590 0.182 Uiso 1 1 calc R U . . .
C2 C 0.8986(2) -0.6299(3) -0.09456(18) 0.0852(9) Uani 1 1 d . . . . .
H2A H 0.8408 -0.6328 -0.0569 0.102 Uiso 1 1 calc R U . . .
H2B H 0.9753 -0.5967 -0.0642 0.102 Uiso 1 1 calc R U . . .
C3 C 0.72265(19) -0.5544(2) -0.19934(14) 0.0542(6) Uani 1 1 d . . . . .
C4 C 0.67457(19) -0.48600(18) -0.27032(14) 0.0511(6) Uani 1 1 d . . . . .
H4 H 0.7276 -0.4397 -0.2931 0.061 Uiso 1 1 calc R U . . .
C5 C 0.55032(18) -0.48821(17) -0.30525(13) 0.0447(5) Uani 1 1 d . . . . .
C6 C 0.48059(18) -0.43327(17) -0.38222(13) 0.0448(5) Uani 1 1 d . . . . .
C7 C 0.5205(2) -0.36084(18) -0.43618(13) 0.0510(6) Uani 1 1 d . . . . .
H7 H 0.6028 -0.3371 -0.4260 0.061 Uiso 1 1 calc R U . . .
C8 C 0.4354(2) -0.32175(18) -0.50820(14) 0.0534(6) Uani 1 1 d . . . . .
C10 C 0.3883(3) -0.2094(2) -0.63839(16) 0.0731(7) Uani 1 1 d . . . . .
H10A H 0.3385 -0.2732 -0.6631 0.088 Uiso 1 1 calc R U . . .
H10B H 0.4369 -0.1838 -0.6783 0.088 Uiso 1 1 calc R U . . .
C11 C 0.3043(3) -0.1163(3) -0.6234(2) 0.0961(10) Uani 1 1 d . . . . .
H11A H 0.2562 -0.1409 -0.5837 0.144 Uiso 1 1 calc R U . . .
H11B H 0.2496 -0.0968 -0.6753 0.144 Uiso 1 1 calc R U . . .
H11C H 0.3528 -0.0513 -0.6017 0.144 Uiso 1 1 calc R U . . .
C12 C 0.9540(3) -0.3751(3) -0.1594(2) 0.1142(12) Uani 1 1 d . . . . .
H12A H 0.8751 -0.3373 -0.1680 0.171 Uiso 1 1 calc R U . . .
H12B H 1.0106 -0.3316 -0.1844 0.171 Uiso 1 1 calc R U . . .
H12C H 0.9866 -0.3827 -0.1003 0.171 Uiso 1 1 calc R U . . .
C13 C 0.9378(2) -0.4895(3) -0.19867(18) 0.0785(8) Uani 1 1 d . . . . .
H13A H 0.9104 -0.4814 -0.2588 0.094 Uiso 1 1 calc R U . . .
H13B H 1.0172 -0.5284 -0.1882 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6378(2) -0.6212(2) -0.16684(14) 0.0576(6) Uani 1 1 d . . . . .
H14 H 0.6669 -0.6671 -0.1206 0.069 Uiso 1 1 calc R U . . .
C15 C 0.51261(19) -0.62065(19) -0.20152(13) 0.0529(6) Uani 1 1 d . . . . .
H15 H 0.4587 -0.6649 -0.1779 0.063 Uiso 1 1 calc R U . . .
C16 C 0.46633(18) -0.55457(17) -0.27137(13) 0.0453(5) Uani 1 1 d . . . . .
C17 C 0.35607(18) -0.46972(17) -0.39404(13) 0.0450(5) Uani 1 1 d . . . . .
C18 C 0.34226(18) -0.54204(17) -0.32421(13) 0.0439(5) Uani 1 1 d . . . . .
C19 C 0.23453(19) -0.58814(18) -0.30924(13) 0.0486(5) Uani 1 1 d . . . . .
C20 C 0.1163(2) -0.5764(2) -0.36421(16) 0.0612(6) Uani 1 1 d . . . . .
C21 C 0.23023(19) -0.6524(2) -0.23607(16) 0.0537(6) Uani 1 1 d . . . . .
C22 C 0.2736(2) -0.43429(18) -0.46642(14) 0.0524(6) Uani 1 1 d . . . . .
H22 H 0.1918 -0.4596 -0.4771 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3129(2) -0.36243(19) -0.52170(14) 0.0547(6) Uani 1 1 d . . . . .
H23 H 0.2568 -0.3399 -0.5696 0.066 Uiso 1 1 calc R U . . .
C9 C 0.6065(10) -0.2261(7) -0.5643(5) 0.073(3) Uani 0.494(16) 1 d . . P A 1
H9A H 0.6581 -0.2872 -0.5368 0.088 Uiso 0.494(16) 1 calc R U P A 1
H9B H 0.6179 -0.2201 -0.6217 0.088 Uiso 0.494(16) 1 calc R U P A 1
C9A C 0.5755(7) -0.1635(6) -0.5263(4) 0.052(2) Uani 0.506(16) 1 d . . P A 2
H9AA H 0.5879 -0.1622 -0.4656 0.063 Uiso 0.506(16) 1 calc R U P A 2
H9AB H 0.5527 -0.0879 -0.5472 0.063 Uiso 0.506(16) 1 calc R U P A 2
C24 C 0.6378(12) -0.1200(9) -0.5198(5) 0.092(3) Uani 0.487(14) 1 d . . P A 1
H24A H 0.5901 -0.0597 -0.5501 0.138 Uiso 0.487(14) 1 calc R U P A 1
H24B H 0.7247 -0.1047 -0.5150 0.138 Uiso 0.487(14) 1 calc R U P A 1
H24C H 0.6193 -0.1255 -0.4648 0.138 Uiso 0.487(14) 1 calc R U P A 1
C24A C 0.6951(10) -0.2010(7) -0.5530(4) 0.086(3) Uani 0.513(14) 1 d . . P A 2
H24D H 0.6809 -0.2053 -0.6130 0.129 Uiso 0.513(14) 1 calc R U P A 2
H24E H 0.7195 -0.2741 -0.5295 0.129 Uiso 0.513(14) 1 calc R U P A 2
H24F H 0.7598 -0.1471 -0.5332 0.129 Uiso 0.513(14) 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 C2 1.457(3) . ?
N1 C3 1.369(3) . ?
N1 C13 1.466(3) . ?
N2 C20 1.143(3) . ?
N3 C21 1.146(3) . ?
N9 C8 1.367(3) . ?
N9 C10 1.458(3) . ?
N9 C9 1.500(12) . ?
N9 C9A 1.524(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.493(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.421(3) . ?
C3 C14 1.405(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(3) . ?
C5 C6 1.480(3) . ?
C5 C16 1.407(3) . ?
C6 C7 1.361(3) . ?
C6 C17 1.411(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.421(3) . ?
C8 C23 1.405(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.488(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.490(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C16 C18 1.465(3) . ?
C17 C18 1.455(3) . ?
C17 C22 1.398(3) . ?
C18 C19 1.370(3) . ?
C19 C20 1.428(3) . ?
C19 C21 1.422(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(3) . ?
C23 H23 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C24 1.454(17) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C24A 1.533(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 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
C2 N1 C13 115.49(19) . . ?
C3 N1 C2 122.0(2) . . ?
C3 N1 C13 122.5(2) . . ?
C8 N9 C10 121.5(2) . . ?
C8 N9 C9 122.9(3) . . ?
C8 N9 C9A 117.8(3) . . ?
C10 N9 C9 112.8(3) . . ?
C10 N9 C9A 115.1(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 113.1(3) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 121.3(2) . . ?
N1 C3 C14 121.4(2) . . ?
C14 C3 C4 117.37(19) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 130.2(2) . . ?
C4 C5 C16 121.79(19) . . ?
C16 C5 C6 107.93(17) . . ?
C7 C6 C5 130.00(19) . . ?
C7 C6 C17 122.33(19) . . ?
C17 C6 C5 107.67(18) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(2) . . ?
C8 C7 H7 120.2 . . ?
N9 C8 C7 120.6(2) . . ?
N9 C8 C23 121.5(2) . . ?
C23 C8 C7 117.9(2) . . ?
N9 C10 H10A 108.9 . . ?
N9 C10 H10B 108.9 . . ?
N9 C10 C11 113.2(2) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
N1 C13 C12 111.7(3) . . ?
N1 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C3 C14 H14 119.1 . . ?
C15 C14 C3 121.8(2) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C5 C16 C18 108.70(18) . . ?
C15 C16 C5 118.30(18) . . ?
C15 C16 C18 132.89(19) . . ?
C6 C17 C18 108.96(18) . . ?
C22 C17 C6 118.0(2) . . ?
C22 C17 C18 133.0(2) . . ?
C17 C18 C16 106.61(17) . . ?
C19 C18 C16 126.24(19) . . ?
C19 C18 C17 127.15(19) . . ?
C18 C19 C20 124.1(2) . . ?
C18 C19 C21 122.58(19) . . ?
C21 C19 C20 113.36(19) . . ?
N2 C20 C19 176.0(3) . . ?
N3 C21 C19 177.7(2) . . ?
C17 C22 H22 119.9 . . ?
C23 C22 C17 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C8 C23 H23 119.0 . . ?
C22 C23 C8 122.0(2) . . ?
C22 C23 H23 119.0 . . ?
N9 C9 H9A 110.7 . . ?
N9 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C24 C9 N9 105.3(9) . . ?
C24 C9 H9A 110.7 . . ?
C24 C9 H9B 110.7 . . ?
N9 C9A H9AA 110.0 . . ?
N9 C9A H9AB 110.0 . . ?
N9 C9A C24A 108.5(7) . . ?
H9AA C9A H9AB 108.4 . . ?
C24A C9A H9AA 110.0 . . ?
C24A C9A H9AB 110.0 . . ?
C9 C24 H24A 109.5 . . ?
C9 C24 H24B 109.5 . . ?
C9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9A C24A H24D 109.5 . . ?
C9A C24A H24E 109.5 . . ?
C9A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 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
N1 C3 C4 C5 177.0(2) . . . . ?
N1 C3 C14 C15 -178.5(2) . . . . ?
N9 C8 C23 C22 -177.7(2) . . . . ?
C2 N1 C3 C4 -178.0(2) . . . . ?
C2 N1 C3 C14 0.0(4) . . . . ?
C2 N1 C13 C12 -92.6(3) . . . . ?
C3 N1 C2 C1 85.3(3) . . . . ?
C3 N1 C13 C12 87.9(3) . . . . ?
C3 C4 C5 C6 -174.2(2) . . . . ?
C3 C4 C5 C16 1.9(3) . . . . ?
C3 C14 C15 C16 1.1(4) . . . . ?
C4 C3 C14 C15 -0.4(3) . . . . ?
C4 C5 C6 C7 -4.1(4) . . . . ?
C4 C5 C6 C17 175.3(2) . . . . ?
C4 C5 C16 C15 -1.2(3) . . . . ?
C4 C5 C16 C18 -177.94(19) . . . . ?
C5 C6 C7 C8 178.0(2) . . . . ?
C5 C6 C17 C18 3.0(2) . . . . ?
C5 C6 C17 C22 -175.94(18) . . . . ?
C5 C16 C18 C17 2.9(2) . . . . ?
C5 C16 C18 C19 -176.0(2) . . . . ?
C6 C5 C16 C15 175.69(18) . . . . ?
C6 C5 C16 C18 -1.1(2) . . . . ?
C6 C7 C8 N9 178.4(2) . . . . ?
C6 C7 C8 C23 -1.5(3) . . . . ?
C6 C17 C18 C16 -3.6(2) . . . . ?
C6 C17 C18 C19 175.2(2) . . . . ?
C6 C17 C22 C23 -2.7(3) . . . . ?
C7 C6 C17 C18 -177.50(19) . . . . ?
C7 C6 C17 C22 3.6(3) . . . . ?
C7 C8 C23 C22 2.3(3) . . . . ?
C8 N9 C10 C11 81.9(3) . . . . ?
C8 N9 C9 C24 -101.7(5) . . . . ?
C8 N9 C9A C24A 106.2(4) . . . . ?
C10 N9 C8 C7 177.4(2) . . . . ?
C10 N9 C8 C23 -2.7(4) . . . . ?
C10 N9 C9 C24 96.8(5) . . . . ?
C10 N9 C9A C24A -99.8(4) . . . . ?
C13 N1 C2 C1 -94.3(3) . . . . ?
C13 N1 C3 C4 1.5(4) . . . . ?
C13 N1 C3 C14 179.5(2) . . . . ?
C14 C3 C4 C5 -1.0(3) . . . . ?
C14 C15 C16 C5 -0.3(3) . . . . ?
C14 C15 C16 C18 175.5(2) . . . . ?
C15 C16 C18 C17 -173.2(2) . . . . ?
C15 C16 C18 C19 7.9(4) . . . . ?
C16 C5 C6 C7 179.4(2) . . . . ?
C16 C5 C6 C17 -1.2(2) . . . . ?
C16 C18 C19 C20 -177.9(2) . . . . ?
C16 C18 C19 C21 2.6(3) . . . . ?
C17 C6 C7 C8 -1.4(3) . . . . ?
C17 C18 C19 C20 3.5(4) . . . . ?
C17 C18 C19 C21 -176.1(2) . . . . ?
C17 C22 C23 C8 -0.2(3) . . . . ?
C18 C17 C22 C23 178.6(2) . . . . ?
C22 C17 C18 C16 175.1(2) . . . . ?
C22 C17 C18 C19 -6.0(4) . . . . ?
C9 N9 C8 C7 17.4(5) . . . . ?
C9 N9 C8 C23 -162.6(5) . . . . ?
C9 N9 C10 C11 -116.3(4) . . . . ?
C9A N9 C8 C7 -30.4(4) . . . . ?
C9A N9 C8 C23 149.6(4) . . . . ?
C9A N9 C10 C11 -71.1(4) . . . . ?

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

data_mo_yxq_lyz_fe_tmi_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2250445'
loop_
_audit_author_name
_audit_author_address
'Yanzhao Liu'
;Sichuan University
China
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C33 H40 N3'
_chemical_formula_sum            'C33 H40 Br N3'
_chemical_formula_weight         558.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.9276(17)
_cell_length_b                   11.2557(14)
_cell_length_c                   12.9931(19)
_cell_angle_alpha                72.277(5)
_cell_angle_beta                 82.974(6)
_cell_angle_gamma                76.606(5)
_cell_volume                     1478.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3770
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      26.941
_cell_measurement_theta_min      2.433
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.608
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.7821.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17094
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.941
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3208
_reflns_number_total             5092
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0824
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1601P)²+1.0938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2699
_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:
 C2(H2A,H2B), C20(H20A,H20B), C30(H30A,H30B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C22(H22),
 C25(H25), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.13618(8) 0.75507(6) 0.71381(5) 0.0940(4) Uani 1 1 d . . . . .
N1 N 0.5101(5) 0.3706(5) 0.7509(4) 0.0721(14) Uani 1 1 d . . . . .
N2 N 0.9811(5) 0.7849(5) 0.2588(4) 0.0655(13) Uani 1 1 d . . . . .
N3 N 0.3809(5) 1.0731(5) 0.3675(4) 0.0689(13) Uani 1 1 d . . . . .
C1 C 0.4345(13) 0.5047(12) 0.8718(8) 0.132(4) Uani 1 1 d . . . . .
H1A H 0.4830 0.4432 0.9288 0.198 Uiso 1 1 calc R U . . .
H1B H 0.3585 0.5465 0.9024 0.198 Uiso 1 1 calc R U . . .
H1C H 0.4830 0.5666 0.8315 0.198 Uiso 1 1 calc R U . . .
C2 C 0.4024(6) 0.4395(7) 0.7991(6) 0.0763(18) Uani 1 1 d . . . . .
H2A H 0.3497 0.3805 0.8398 0.092 Uiso 1 1 calc R U . . .
H2B H 0.3535 0.5024 0.7419 0.092 Uiso 1 1 calc R U . . .
C3 C 0.5765(5) 0.4310(6) 0.6617(4) 0.0586(14) Uani 1 1 d . . . . .
C4 C 0.6863(6) 0.3668(6) 0.6188(5) 0.0704(16) Uani 1 1 d . . . . .
H4 H 0.7144 0.2806 0.6529 0.085 Uiso 1 1 calc R U . . .
C5 C 0.7548(6) 0.4233(6) 0.5299(5) 0.0653(15) Uani 1 1 d . . . . .
H5 H 0.8273 0.3763 0.5044 0.078 Uiso 1 1 calc R U . . .
C6 C 0.7144(5) 0.5526(5) 0.4777(5) 0.0595(14) Uani 1 1 d . . . . .
C7 C 0.7693(5) 0.6401(6) 0.3875(5) 0.0593(14) Uani 1 1 d . . . . .
C8 C 0.8778(6) 0.6031(6) 0.3287(5) 0.0697(16) Uani 1 1 d . . . . .
H8 H 0.9039 0.5155 0.3404 0.084 Uiso 1 1 calc R U . . .
C9 C 0.9549(6) 0.6765(5) 0.2541(5) 0.0668(16) Uani 1 1 d . . . . .
C10 C 1.0260(6) 0.6394(6) 0.1584(5) 0.0690(16) Uani 1 1 d . . . . .
C11 C 1.0866(6) 0.7553(7) 0.1033(5) 0.0717(16) Uani 1 1 d . . . . .
C12 C 1.1577(7) 0.7853(8) 0.0093(6) 0.085(2) Uani 1 1 d . . . . .
H12 H 1.1790 0.7298 -0.0334 0.102 Uiso 1 1 calc R U . . .
C13 C 1.1977(8) 0.8984(9) -0.0219(7) 0.095(2) Uani 1 1 d . . . . .
H13 H 1.2451 0.9203 -0.0867 0.114 Uiso 1 1 calc R U . . .
C14 C 1.1682(7) 0.9804(8) 0.0420(7) 0.095(2) Uani 1 1 d . . . . .
H14 H 1.1970 1.0564 0.0202 0.114 Uiso 1 1 calc R U . . .
C15 C 1.0947(6) 0.9504(7) 0.1404(7) 0.084(2) Uani 1 1 d . . . . .
H15 H 1.0736 1.0045 0.1843 0.101 Uiso 1 1 calc R U . . .
C16 C 1.0569(6) 0.8375(6) 0.1666(5) 0.0674(16) Uani 1 1 d . . . . .
C17 C 0.9365(8) 0.6212(8) 0.0852(7) 0.091(2) Uani 1 1 d . . . . .
H17A H 0.8999 0.5489 0.1228 0.137 Uiso 1 1 calc R U . . .
H17B H 0.9825 0.6072 0.0207 0.137 Uiso 1 1 calc R U . . .
H17C H 0.8709 0.6961 0.0663 0.137 Uiso 1 1 calc R U . . .
C18 C 1.1275(8) 0.5163(7) 0.1947(8) 0.099(3) Uani 1 1 d . . . . .
H18A H 1.1798 0.5262 0.2446 0.148 Uiso 1 1 calc R U . . .
H18B H 1.1783 0.5006 0.1327 0.148 Uiso 1 1 calc R U . . .
H18C H 1.0873 0.4458 0.2295 0.148 Uiso 1 1 calc R U . . .
C19 C 0.9578(7) 0.8378(7) 0.3503(6) 0.084(2) Uani 1 1 d . . . . .
H19A H 0.9260 0.7786 0.4120 0.125 Uiso 1 1 calc R U . . .
H19B H 0.8971 0.9166 0.3323 0.125 Uiso 1 1 calc R U . . .
H19C H 1.0351 0.8530 0.3668 0.125 Uiso 1 1 calc R U . . .
C20 C 0.5656(7) 0.2377(7) 0.8093(6) 0.089(2) Uani 1 1 d . . . . .
H20A H 0.5776 0.1867 0.7593 0.106 Uiso 1 1 calc R U . . .
H20B H 0.6482 0.2358 0.8306 0.106 Uiso 1 1 calc R U . . .
C21 C 0.4934(10) 0.1765(8) 0.9062(7) 0.110(3) Uani 1 1 d . . . . .
H21A H 0.4874 0.2209 0.9597 0.165 Uiso 1 1 calc R U . . .
H21B H 0.5354 0.0894 0.9350 0.165 Uiso 1 1 calc R U . . .
H21C H 0.4104 0.1792 0.8872 0.165 Uiso 1 1 calc R U . . .
C22 C 0.5334(5) 0.5624(5) 0.6075(4) 0.0561(13) Uani 1 1 d . . . . .
H22 H 0.4601 0.6087 0.6326 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6013(5) 0.6195(5) 0.5183(5) 0.0572(13) Uani 1 1 d . . . . .
C24 C 0.5803(5) 0.7514(5) 0.4485(5) 0.0553(13) Uani 1 1 d . . . . .
C25 C 0.4793(5) 0.8517(5) 0.4479(5) 0.0590(14) Uani 1 1 d . . . . .
H25 H 0.4123 0.8413 0.4991 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4789(5) 0.9711(5) 0.3684(5) 0.0596(14) Uani 1 1 d . . . . .
C27 C 0.5807(6) 0.9789(6) 0.2922(6) 0.0703(17) Uani 1 1 d . . . . .
H27 H 0.5811 1.0563 0.2395 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6792(6) 0.8805(6) 0.2902(5) 0.0679(16) Uani 1 1 d . . . . .
H28 H 0.7432 0.8905 0.2360 0.081 Uiso 1 1 calc R U . . .
C29 C 0.6835(6) 0.7626(5) 0.3712(5) 0.0600(14) Uani 1 1 d . . . . .
C30 C 0.2736(6) 1.0603(6) 0.4458(5) 0.0706(16) Uani 1 1 d . . . . .
H30A H 0.2296 1.1445 0.4493 0.085 Uiso 1 1 calc R U . . .
H30B H 0.3045 1.0129 0.5167 0.085 Uiso 1 1 calc R U . . .
C31 C 0.1800(8) 0.9927(9) 0.4187(8) 0.100(3) Uani 1 1 d . . . . .
H31A H 0.1317 1.0496 0.3596 0.151 Uiso 1 1 calc R U . . .
H31B H 0.1244 0.9678 0.4809 0.151 Uiso 1 1 calc R U . . .
H31C H 0.2254 0.9184 0.3987 0.151 Uiso 1 1 calc R U . . .
C32 C 0.3752(7) 1.1931(6) 0.2839(6) 0.0813(19) Uani 1 1 d . . . . .
H32A H 0.4599 1.2086 0.2648 0.098 Uiso 1 1 calc R U . . .
H32B H 0.3267 1.2610 0.3125 0.098 Uiso 1 1 calc R U . . .
C33 C 0.3174(10) 1.1975(8) 0.1843(7) 0.115(3) Uani 1 1 d . . . . .
H33A H 0.3722 1.1403 0.1488 0.172 Uiso 1 1 calc R U . . .
H33B H 0.3054 1.2827 0.1364 0.172 Uiso 1 1 calc R U . . .
H33C H 0.2376 1.1725 0.2036 0.172 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 C2 1.440(9) . ?
N1 C3 1.369(7) . ?
N1 C20 1.477(8) . ?
N2 C9 1.336(8) . ?
N2 C16 1.423(8) . ?
N2 C19 1.456(9) . ?
N3 C26 1.375(7) . ?
N3 C30 1.458(8) . ?
N3 C32 1.446(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.475(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.397(9) . ?
C3 C22 1.425(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(8) . ?
C6 C7 1.450(8) . ?
C6 C23 1.423(8) . ?
C7 C8 1.381(8) . ?
C7 C29 1.448(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(8) . ?
C9 C10 1.501(9) . ?
C10 C11 1.539(9) . ?
C10 C17 1.531(10) . ?
C10 C18 1.546(9) . ?
C11 C12 1.360(9) . ?
C11 C16 1.377(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.416(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
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 1.470(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.365(8) . ?
C23 C24 1.467(8) . ?
C24 C25 1.383(8) . ?
C24 C29 1.417(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.424(8) . ?
C26 C27 1.395(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.358(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.416(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.536(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.490(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
C2 N1 C20 119.6(5) . . ?
C3 N1 C2 121.5(5) . . ?
C3 N1 C20 117.9(5) . . ?
C9 N2 C16 111.3(5) . . ?
C9 N2 C19 127.6(5) . . ?
C16 N2 C19 120.4(5) . . ?
C26 N3 C30 120.8(5) . . ?
C26 N3 C32 121.4(5) . . ?
C32 N3 C30 117.6(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 114.0(7) . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 C4 122.0(5) . . ?
N1 C3 C22 120.5(5) . . ?
C4 C3 C22 117.5(5) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 C3 123.8(6) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(6) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 132.1(5) . . ?
C5 C6 C23 118.3(5) . . ?
C23 C6 C7 109.5(5) . . ?
C8 C7 C6 123.4(6) . . ?
C8 C7 C29 130.2(5) . . ?
C29 C7 C6 106.2(5) . . ?
C7 C8 H8 114.8 . . ?
C7 C8 C9 130.3(6) . . ?
C9 C8 H8 114.8 . . ?
N2 C9 C8 126.4(6) . . ?
N2 C9 C10 109.7(5) . . ?
C8 C9 C10 123.8(5) . . ?
C9 C10 C11 101.5(5) . . ?
C9 C10 C17 111.0(6) . . ?
C9 C10 C18 111.1(6) . . ?
C11 C10 C18 111.1(5) . . ?
C17 C10 C11 112.1(6) . . ?
C17 C10 C18 109.8(6) . . ?
C12 C11 C10 131.7(7) . . ?
C12 C11 C16 120.0(7) . . ?
C16 C11 C10 108.4(5) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(8) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.7(7) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(7) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 122.1 . . ?
C16 C15 C14 115.8(8) . . ?
C16 C15 H15 122.1 . . ?
C11 C16 N2 108.8(5) . . ?
C15 C16 N2 127.8(7) . . ?
C15 C16 C11 123.5(6) . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 108.1 . . ?
N1 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C21 C20 N1 116.6(7) . . ?
C21 C20 H20A 108.1 . . ?
C21 C20 H20B 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C22 H22 120.5 . . ?
C23 C22 C3 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C6 C23 C24 107.0(5) . . ?
C22 C23 C6 122.4(5) . . ?
C22 C23 C24 130.6(5) . . ?
C25 C24 C23 130.0(5) . . ?
C25 C24 C29 122.2(5) . . ?
C29 C24 C23 107.8(5) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(5) . . ?
C26 C25 H25 120.3 . . ?
N3 C26 C25 120.5(5) . . ?
N3 C26 C27 122.2(5) . . ?
C27 C26 C25 117.3(5) . . ?
C26 C27 H27 118.0 . . ?
C28 C27 C26 124.1(6) . . ?
C28 C27 H27 118.0 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(6) . . ?
C29 C28 H28 120.3 . . ?
C24 C29 C7 109.4(5) . . ?
C28 C29 C7 132.6(5) . . ?
C28 C29 C24 117.7(5) . . ?
N3 C30 H30A 108.9 . . ?
N3 C30 H30B 108.9 . . ?
N3 C30 C31 113.6(6) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 108.9 . . ?
N3 C32 H32B 108.9 . . ?
N3 C32 C33 113.5(6) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
N1 C3 C4 C5 179.7(6) . . . . ?
N1 C3 C22 C23 -179.5(5) . . . . ?
N2 C9 C10 C11 -5.7(7) . . . . ?
N2 C9 C10 C17 -124.9(6) . . . . ?
N2 C9 C10 C18 112.6(6) . . . . ?
N3 C26 C27 C28 -179.9(6) . . . . ?
C2 N1 C3 C4 175.4(6) . . . . ?
C2 N1 C3 C22 -6.1(9) . . . . ?
C2 N1 C20 C21 10.0(11) . . . . ?
C3 N1 C2 C1 -81.3(8) . . . . ?
C3 N1 C20 C21 178.6(7) . . . . ?
C3 C4 C5 C6 0.1(10) . . . . ?
C3 C22 C23 C6 -0.4(9) . . . . ?
C3 C22 C23 C24 -179.3(6) . . . . ?
C4 C3 C22 C23 -0.9(8) . . . . ?
C4 C5 C6 C7 175.6(6) . . . . ?
C4 C5 C6 C23 -1.4(9) . . . . ?
C5 C6 C7 C8 4.7(11) . . . . ?
C5 C6 C7 C29 -179.4(6) . . . . ?
C5 C6 C23 C22 1.6(9) . . . . ?
C5 C6 C23 C24 -179.2(5) . . . . ?
C6 C7 C8 C9 -166.8(7) . . . . ?
C6 C7 C29 C24 0.3(7) . . . . ?
C6 C7 C29 C28 -172.8(7) . . . . ?
C6 C23 C24 C25 174.3(6) . . . . ?
C6 C23 C24 C29 -2.8(6) . . . . ?
C7 C6 C23 C22 -176.1(5) . . . . ?
C7 C6 C23 C24 3.1(6) . . . . ?
C7 C8 C9 N2 35.4(12) . . . . ?
C7 C8 C9 C10 -147.8(7) . . . . ?
C8 C7 C29 C24 175.8(6) . . . . ?
C8 C7 C29 C28 2.7(12) . . . . ?
C8 C9 C10 C11 177.0(6) . . . . ?
C8 C9 C10 C17 57.8(9) . . . . ?
C8 C9 C10 C18 -64.7(9) . . . . ?
C9 N2 C16 C11 -3.7(7) . . . . ?
C9 N2 C16 C15 175.3(7) . . . . ?
C9 C10 C11 C12 -176.0(7) . . . . ?
C9 C10 C11 C16 3.4(7) . . . . ?
C10 C11 C12 C13 178.5(7) . . . . ?
C10 C11 C16 N2 -0.2(7) . . . . ?
C10 C11 C16 C15 -179.3(6) . . . . ?
C11 C12 C13 C14 1.1(12) . . . . ?
C12 C11 C16 N2 179.3(6) . . . . ?
C12 C11 C16 C15 0.2(11) . . . . ?
C12 C13 C14 C15 -0.8(12) . . . . ?
C13 C14 C15 C16 0.3(11) . . . . ?
C14 C15 C16 N2 -178.9(6) . . . . ?
C14 C15 C16 C11 0.1(10) . . . . ?
C16 N2 C9 C8 -176.7(6) . . . . ?
C16 N2 C9 C10 6.1(7) . . . . ?
C16 C11 C12 C13 -0.7(11) . . . . ?
C17 C10 C11 C12 -57.5(10) . . . . ?
C17 C10 C11 C16 121.8(6) . . . . ?
C18 C10 C11 C12 65.8(10) . . . . ?
C18 C10 C11 C16 -114.8(7) . . . . ?
C19 N2 C9 C8 13.2(11) . . . . ?
C19 N2 C9 C10 -164.0(6) . . . . ?
C19 N2 C16 C11 167.1(6) . . . . ?
C19 N2 C16 C15 -13.8(10) . . . . ?
C20 N1 C2 C1 86.9(9) . . . . ?
C20 N1 C3 C4 6.9(9) . . . . ?
C20 N1 C3 C22 -174.5(6) . . . . ?
C22 C3 C4 C5 1.1(10) . . . . ?
C22 C23 C24 C25 -6.7(10) . . . . ?
C22 C23 C24 C29 176.2(6) . . . . ?
C23 C6 C7 C8 -178.0(6) . . . . ?
C23 C6 C7 C29 -2.1(7) . . . . ?
C23 C24 C25 C26 -177.6(5) . . . . ?
C23 C24 C29 C7 1.6(7) . . . . ?
C23 C24 C29 C28 175.8(5) . . . . ?
C24 C25 C26 N3 -178.6(5) . . . . ?
C24 C25 C26 C27 1.9(9) . . . . ?
C25 C24 C29 C7 -175.8(5) . . . . ?
C25 C24 C29 C28 -1.6(9) . . . . ?
C25 C26 C27 C28 -0.4(10) . . . . ?
C26 N3 C30 C31 -77.4(8) . . . . ?
C26 N3 C32 C33 84.9(8) . . . . ?
C26 C27 C28 C29 -2.0(11) . . . . ?
C27 C28 C29 C7 175.6(7) . . . . ?
C27 C28 C29 C24 3.0(9) . . . . ?
C29 C7 C8 C9 18.3(12) . . . . ?
C29 C24 C25 C26 -0.9(9) . . . . ?
C30 N3 C26 C25 -1.9(9) . . . . ?
C30 N3 C26 C27 177.6(6) . . . . ?
C30 N3 C32 C33 -89.8(8) . . . . ?
C32 N3 C26 C25 -176.5(6) . . . . ?
C32 N3 C26 C27 3.0(10) . . . . ?
C32 N3 C30 C31 97.4(7) . . . . ?

_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_yxq_lyz_fetcf_170k_2_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2250446'
loop_
_audit_author_name
_audit_author_address
'Yanzhao Liu'
;Sichuan University
China
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C32 H33 N5 O'
_chemical_formula_sum            'C33 H35 Cl2 N5 O'
_chemical_formula_weight         588.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.174(3)
_cell_length_b                   11.712(2)
_cell_length_c                   19.739(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.259(6)
_cell_angle_gamma                90
_cell_volume                     3093.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6905
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      27.059
_cell_measurement_theta_min      2.311
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1339 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.8105.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18558
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.054
_diffrn_ambient_temperature      195.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.972
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4670
_reflns_number_total             6919
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6919
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+1.6043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1800
_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. Uiso/Uaniso restraints and constraints
Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1A) = Uanis(C1)
Uanis(C2A) = Uanis(C2)
3. Others
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C24(H24A,H24B), C28(H28A,H28B), C30(H30A,H30B), C34(H34A,H34B),
 C2A(H2AA,H2AB)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C23(H23), C26(H26), C32(H32), C33(H33)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C1A(H1AA,H1AB,H1AC)
;
_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
Cl1 Cl 0.99257(7) 0.46571(8) 0.39263(7) 0.0863(4) Uani 1 1 d . . . . .
Cl2 Cl 0.79729(9) 0.36426(9) 0.34420(8) 0.1034(4) Uani 1 1 d . . . . .
O1 O 1.02144(11) 0.89456(14) 0.62015(8) 0.0325(4) Uani 1 1 d . . . . .
N1 N 0.92555(18) 0.7572(2) 0.37804(12) 0.0475(6) Uani 1 1 d . . . . .
N2 N 1.17653(17) 0.9461(2) 0.52081(13) 0.0483(6) Uani 1 1 d . . . . .
N5 N 0.77552(17) 0.6398(2) 0.47562(13) 0.0509(6) Uani 1 1 d . . . . .
N4 N 0.37113(15) 0.72124(18) 0.41031(11) 0.0372(5) Uani 1 1 d . . . . .
C1 C 0.3655(3) 0.3724(3) 0.7237(2) 0.0529(10) Uani 0.834(6) 1 d . . P A 1
H1A H 0.3054 0.3358 0.6913 0.079 Uiso 0.834(6) 1 calc R U P A 1
H1B H 0.3678 0.4522 0.7093 0.079 Uiso 0.834(6) 1 calc R U P A 1
H1C H 0.3640 0.3696 0.7729 0.079 Uiso 0.834(6) 1 calc R U P A 1
C2 C 0.4577(3) 0.3099(3) 0.71984(19) 0.0414(8) Uani 0.841(6) 1 d . . P A 1
H2A H 0.4551 0.2296 0.7348 0.050 Uiso 0.841(6) 1 calc R U P A 1
H2B H 0.4568 0.3095 0.6695 0.050 Uiso 0.841(6) 1 calc R U P A 1
N3 N 0.55157(16) 0.36227(19) 0.76561(12) 0.0452(5) Uani 1 1 d . . . . .
C4 C 0.59592(18) 0.4507(2) 0.74101(13) 0.0349(5) Uani 1 1 d . . . . .
C5 C 0.69118(18) 0.4931(2) 0.78296(13) 0.0364(5) Uani 1 1 d . . . . .
H5 H 0.7225 0.4636 0.8299 0.044 Uiso 1 1 calc R U . . .
C6 C 0.73935(17) 0.5766(2) 0.75678(12) 0.0330(5) Uani 1 1 d . . . . .
H6 H 0.8041 0.6019 0.7850 0.040 Uiso 1 1 calc R U . . .
C7 C 0.69282(16) 0.62367(18) 0.68892(12) 0.0268(4) Uani 1 1 d . . . . .
C8 C 0.72808(16) 0.70547(18) 0.64638(11) 0.0253(4) Uani 1 1 d . . . . .
C9 C 0.82153(16) 0.75613(19) 0.67188(12) 0.0285(5) Uani 1 1 d . . . . .
H9 H 0.8498 0.7591 0.7227 0.034 Uiso 1 1 calc R U . . .
C10 C 0.88168(15) 0.80407(18) 0.63454(12) 0.0268(4) Uani 1 1 d . . . . .
C11 C 0.88391(16) 0.78584(19) 0.56561(12) 0.0283(5) Uani 1 1 d . . . . .
C12 C 0.97097(16) 0.84018(18) 0.55912(12) 0.0276(5) Uani 1 1 d . . . . .
C13 C 1.01015(16) 0.84257(19) 0.50386(12) 0.0301(5) Uani 1 1 d . . . . .
C14 C 0.96177(18) 0.7938(2) 0.43483(13) 0.0344(5) Uani 1 1 d . . . . .
C15 C 1.10298(18) 0.8999(2) 0.51408(13) 0.0347(5) Uani 1 1 d . . . . .
C16 C 0.97050(16) 0.87894(19) 0.67359(12) 0.0296(5) Uani 1 1 d . . . . .
C17 C 1.04467(18) 0.8226(2) 0.73862(14) 0.0405(6) Uani 1 1 d . . . . .
H17A H 1.0614 0.7464 0.7255 0.061 Uiso 1 1 calc R U . . .
H17B H 1.0151 0.8158 0.7768 0.061 Uiso 1 1 calc R U . . .
H17C H 1.1055 0.8691 0.7556 0.061 Uiso 1 1 calc R U . . .
C18 C 0.93983(19) 0.9978(2) 0.68981(15) 0.0402(6) Uani 1 1 d . . . . .
H18A H 0.9997 1.0437 0.7126 0.060 Uiso 1 1 calc R U . . .
H18B H 0.9005 0.9917 0.7223 0.060 Uiso 1 1 calc R U . . .
H18C H 0.8995 1.0345 0.6450 0.060 Uiso 1 1 calc R U . . .
C19 C 0.82358(17) 0.7063(2) 0.51464(13) 0.0344(5) Uani 1 1 d . . . . .
C20 C 0.64576(15) 0.72026(17) 0.57910(11) 0.0260(4) Uani 1 1 d . . . . .
C21 C 0.56623(16) 0.64690(17) 0.57947(12) 0.0265(4) Uani 1 1 d . . . . .
C22 C 0.59713(16) 0.58448(18) 0.64821(12) 0.0274(5) Uani 1 1 d . . . . .
C23 C 0.54851(17) 0.5003(2) 0.67239(13) 0.0332(5) Uani 1 1 d . . . . .
H23 H 0.4839 0.4756 0.6436 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5913(2) 0.3258(2) 0.84071(15) 0.0436(6) Uani 1 1 d . . . . .
H24A H 0.6643 0.3143 0.8535 0.052 Uiso 1 1 calc R U . . .
H24B H 0.5612 0.2512 0.8454 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5726(2) 0.4077(3) 0.89342(18) 0.0579(8) Uani 1 1 d . . . . .
H25A H 0.5985 0.4832 0.8874 0.087 Uiso 1 1 calc R U . . .
H25B H 0.6065 0.3803 0.9424 0.087 Uiso 1 1 calc R U . . .
H25C H 0.5006 0.4129 0.8849 0.087 Uiso 1 1 calc R U . . .
C26 C 0.47622(16) 0.64509(18) 0.52468(12) 0.0286(5) Uani 1 1 d . . . . .
H26 H 0.4253 0.5935 0.5262 0.034 Uiso 1 1 calc R U . . .
C27 C 0.45985(16) 0.72088(19) 0.46573(12) 0.0304(5) Uani 1 1 d . . . . .
C28 C 0.3457(2) 0.8138(3) 0.35695(15) 0.0486(7) Uani 1 1 d . . . . .
H28A H 0.2848 0.7920 0.3171 0.058 Uiso 1 1 calc R U . . .
H28B H 0.4007 0.8224 0.3369 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3275(2) 0.9286(3) 0.38729(19) 0.0575(8) Uani 1 1 d . . . . .
H29A H 0.2781 0.9192 0.4117 0.086 Uiso 1 1 calc R U . . .
H29B H 0.3026 0.9837 0.3481 0.086 Uiso 1 1 calc R U . . .
H29C H 0.3904 0.9567 0.4215 0.086 Uiso 1 1 calc R U . . .
C30 C 0.29249(18) 0.6380(2) 0.40659(15) 0.0419(6) Uani 1 1 d . . . . .
H30A H 0.3239 0.5662 0.4297 0.050 Uiso 1 1 calc R U . . .
H30B H 0.2556 0.6210 0.3556 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2187(2) 0.6782(3) 0.4424(2) 0.0624(9) Uani 1 1 d . . . . .
H31A H 0.2547 0.6974 0.4926 0.094 Uiso 1 1 calc R U . . .
H31B H 0.1705 0.6172 0.4403 0.094 Uiso 1 1 calc R U . . .
H31C H 0.1833 0.7458 0.4174 0.094 Uiso 1 1 calc R U . . .
C32 C 0.53801(16) 0.79726(19) 0.46697(12) 0.0310(5) Uani 1 1 d . . . . .
H32 H 0.5276 0.8504 0.4289 0.037 Uiso 1 1 calc R U . . .
C33 C 0.62852(16) 0.79688(19) 0.52162(12) 0.0301(5) Uani 1 1 d . . . . .
H33 H 0.6795 0.8487 0.5204 0.036 Uiso 1 1 calc R U . . .
C34 C 0.8701(3) 0.4804(4) 0.3852(3) 0.0958(15) Uani 1 1 d . . . . .
H34A H 0.8432 0.5501 0.3571 0.115 Uiso 1 1 calc R U . . .
H34B H 0.8651 0.4906 0.4337 0.115 Uiso 1 1 calc R U . . .
C2A C 0.4292(16) 0.3752(15) 0.7451(10) 0.0414(8) Uani 0.159(6) 1 d . U P A 2
H2AA H 0.4064 0.3605 0.7865 0.050 Uiso 0.159(6) 1 calc R U P A 2
H2AB H 0.4042 0.4502 0.7234 0.050 Uiso 0.159(6) 1 calc R U P A 2
C1A C 0.4029(16) 0.2803(17) 0.6913(12) 0.0529(10) Uani 0.166(6) 1 d . U P A 2
H1AA H 0.4318 0.2958 0.6535 0.079 Uiso 0.166(6) 1 calc R U P A 2
H1AB H 0.3301 0.2746 0.6702 0.079 Uiso 0.166(6) 1 calc R U P A 2
H1AC H 0.4297 0.2082 0.7152 0.079 Uiso 0.166(6) 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
Cl1 C34 1.702(4) . ?
Cl2 C34 1.737(4) . ?
O1 C12 1.342(3) . ?
O1 C16 1.473(2) . ?
N1 C14 1.151(3) . ?
N2 C15 1.143(3) . ?
N5 C19 1.148(3) . ?
N4 C27 1.368(3) . ?
N4 C28 1.471(3) . ?
N4 C30 1.464(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.521(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N3 1.473(4) . ?
N3 C4 1.380(3) . ?
N3 C24 1.465(3) . ?
N3 C2A 1.65(2) . ?
C4 C5 1.421(3) . ?
C4 C23 1.422(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(3) . ?
C7 C8 1.466(3) . ?
C7 C22 1.406(3) . ?
C8 C9 1.386(3) . ?
C8 C20 1.460(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.414(3) . ?
C10 C11 1.388(3) . ?
C10 C16 1.519(3) . ?
C11 C12 1.431(3) . ?
C11 C19 1.429(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.427(3) . ?
C13 C15 1.431(3) . ?
C16 C17 1.516(3) . ?
C16 C18 1.524(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.419(3) . ?
C20 C33 1.403(3) . ?
C21 C22 1.475(3) . ?
C21 C26 1.374(3) . ?
C22 C23 1.375(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.501(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.420(3) . ?
C27 C32 1.418(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.529(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.517(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.377(3) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.50(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 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
C12 O1 C16 109.99(16) . . ?
C27 N4 C28 121.2(2) . . ?
C27 N4 C30 121.5(2) . . ?
C30 N4 C28 116.8(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N3 C2 C1 112.7(3) . . ?
N3 C2 H2A 109.1 . . ?
N3 C2 H2B 109.1 . . ?
C4 N3 C2 121.4(2) . . ?
C4 N3 C24 120.5(2) . . ?
C4 N3 C2A 114.1(6) . . ?
C24 N3 C2 117.8(2) . . ?
C24 N3 C2A 107.3(6) . . ?
N3 C4 C5 120.9(2) . . ?
N3 C4 C23 121.0(2) . . ?
C5 C4 C23 118.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 131.7(2) . . ?
C6 C7 C22 118.7(2) . . ?
C22 C7 C8 109.44(19) . . ?
C9 C8 C7 122.5(2) . . ?
C9 C8 C20 131.36(19) . . ?
C20 C8 C7 106.10(18) . . ?
C8 C9 H9 114.8 . . ?
C8 C9 C10 130.5(2) . . ?
C10 C9 H9 114.8 . . ?
C9 C10 C16 120.39(19) . . ?
C11 C10 C9 131.5(2) . . ?
C11 C10 C16 107.65(18) . . ?
C10 C11 C12 108.57(19) . . ?
C10 C11 C19 126.0(2) . . ?
C19 C11 C12 124.1(2) . . ?
O1 C12 C11 110.54(18) . . ?
O1 C12 C13 117.8(2) . . ?
C13 C12 C11 131.6(2) . . ?
C12 C13 C14 123.7(2) . . ?
C12 C13 C15 119.3(2) . . ?
C14 C13 C15 116.9(2) . . ?
N1 C14 C13 177.0(3) . . ?
N2 C15 C13 178.6(3) . . ?
O1 C16 C10 103.20(17) . . ?
O1 C16 C17 107.07(18) . . ?
O1 C16 C18 106.15(18) . . ?
C10 C16 C18 112.82(18) . . ?
C17 C16 C10 113.92(19) . . ?
C17 C16 C18 112.7(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C11 177.6(3) . . ?
C21 C20 C8 108.74(18) . . ?
C33 C20 C8 133.2(2) . . ?
C33 C20 C21 117.7(2) . . ?
C20 C21 C22 108.02(18) . . ?
C26 C21 C20 122.6(2) . . ?
C26 C21 C22 129.30(19) . . ?
C7 C22 C21 107.56(18) . . ?
C23 C22 C7 122.3(2) . . ?
C23 C22 C21 130.1(2) . . ?
C4 C23 H23 120.3 . . ?
C22 C23 C4 119.3(2) . . ?
C22 C23 H23 120.3 . . ?
N3 C24 H24A 108.6 . . ?
N3 C24 H24B 108.6 . . ?
N3 C24 C25 114.7(2) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26 120.2 . . ?
C21 C26 C27 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
N4 C27 C26 121.0(2) . . ?
N4 C27 C32 121.3(2) . . ?
C32 C27 C26 117.7(2) . . ?
N4 C28 H28A 108.8 . . ?
N4 C28 H28B 108.8 . . ?
N4 C28 C29 113.7(2) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 108.8 . . ?
N4 C30 H30B 108.8 . . ?
N4 C30 C31 113.6(2) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32 118.9 . . ?
C33 C32 C27 122.2(2) . . ?
C33 C32 H32 118.9 . . ?
C20 C33 H33 119.9 . . ?
C32 C33 C20 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
Cl1 C34 Cl2 113.2(2) . . ?
Cl1 C34 H34A 108.9 . . ?
Cl1 C34 H34B 108.9 . . ?
Cl2 C34 H34A 108.9 . . ?
Cl2 C34 H34B 108.9 . . ?
H34A C34 H34B 107.8 . . ?
N3 C2A H2AA 112.6 . . ?
N3 C2A H2AB 112.6 . . ?
H2AA C2A H2AB 110.1 . . ?
C1A C2A N3 95.8(14) . . ?
C1A C2A H2AA 112.6 . . ?
C1A C2A H2AB 112.6 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 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
O1 C12 C13 C14 -176.5(2) . . . . ?
O1 C12 C13 C15 1.4(3) . . . . ?
N4 C27 C32 C33 -178.8(2) . . . . ?
C1 C2 N3 C4 -86.6(3) . . . . ?
C1 C2 N3 C24 87.1(3) . . . . ?
C2 N3 C4 C5 -173.9(2) . . . . ?
C2 N3 C4 C23 4.8(4) . . . . ?
C2 N3 C24 C25 -101.9(3) . . . . ?
N3 C4 C5 C6 175.6(2) . . . . ?
N3 C4 C23 C22 -176.8(2) . . . . ?
C4 N3 C24 C25 71.9(3) . . . . ?
C4 N3 C2A C1A 109.5(10) . . . . ?
C4 C5 C6 C7 2.2(4) . . . . ?
C5 C4 C23 C22 1.9(3) . . . . ?
C5 C6 C7 C8 -175.1(2) . . . . ?
C5 C6 C7 C22 -0.1(3) . . . . ?
C6 C7 C8 C9 -2.9(4) . . . . ?
C6 C7 C8 C20 179.1(2) . . . . ?
C6 C7 C22 C21 -179.54(19) . . . . ?
C6 C7 C22 C23 -1.1(3) . . . . ?
C7 C8 C9 C10 156.2(2) . . . . ?
C7 C8 C20 C21 -2.6(2) . . . . ?
C7 C8 C20 C33 170.1(2) . . . . ?
C7 C22 C23 C4 0.1(3) . . . . ?
C8 C7 C22 C21 -3.6(2) . . . . ?
C8 C7 C22 C23 174.9(2) . . . . ?
C8 C9 C10 C11 -23.2(4) . . . . ?
C8 C9 C10 C16 165.8(2) . . . . ?
C8 C20 C21 C22 0.5(2) . . . . ?
C8 C20 C21 C26 176.98(19) . . . . ?
C8 C20 C33 C32 -174.0(2) . . . . ?
C9 C8 C20 C21 179.6(2) . . . . ?
C9 C8 C20 C33 -7.7(4) . . . . ?
C9 C10 C11 C12 -169.4(2) . . . . ?
C9 C10 C11 C19 -2.2(4) . . . . ?
C9 C10 C16 O1 170.87(19) . . . . ?
C9 C10 C16 C17 55.2(3) . . . . ?
C9 C10 C16 C18 -75.0(3) . . . . ?
C10 C11 C12 O1 -2.0(2) . . . . ?
C10 C11 C12 C13 176.1(2) . . . . ?
C11 C10 C16 O1 -2.1(2) . . . . ?
C11 C10 C16 C17 -117.8(2) . . . . ?
C11 C10 C16 C18 112.0(2) . . . . ?
C11 C12 C13 C14 5.6(4) . . . . ?
C11 C12 C13 C15 -176.6(2) . . . . ?
C12 O1 C16 C10 0.9(2) . . . . ?
C12 O1 C16 C17 121.4(2) . . . . ?
C12 O1 C16 C18 -117.9(2) . . . . ?
C16 O1 C12 C11 0.5(2) . . . . ?
C16 O1 C12 C13 -177.82(19) . . . . ?
C16 C10 C11 C12 2.5(2) . . . . ?
C16 C10 C11 C19 169.7(2) . . . . ?
C19 C11 C12 O1 -169.5(2) . . . . ?
C19 C11 C12 C13 8.6(4) . . . . ?
C20 C8 C9 C10 -26.3(4) . . . . ?
C20 C21 C22 C7 1.9(2) . . . . ?
C20 C21 C22 C23 -176.4(2) . . . . ?
C20 C21 C26 C27 -1.6(3) . . . . ?
C21 C20 C33 C32 -1.8(3) . . . . ?
C21 C22 C23 C4 178.3(2) . . . . ?
C21 C26 C27 N4 180.0(2) . . . . ?
C21 C26 C27 C32 -1.0(3) . . . . ?
C22 C7 C8 C9 -178.15(19) . . . . ?
C22 C7 C8 C20 3.8(2) . . . . ?
C22 C21 C26 C27 174.1(2) . . . . ?
C23 C4 C5 C6 -3.1(4) . . . . ?
C24 N3 C4 C5 12.6(4) . . . . ?
C24 N3 C4 C23 -168.7(2) . . . . ?
C24 N3 C2A C1A -114.4(10) . . . . ?
C26 C21 C22 C7 -174.3(2) . . . . ?
C26 C21 C22 C23 7.4(4) . . . . ?
C26 C27 C32 C33 2.2(3) . . . . ?
C27 N4 C28 C29 -68.3(3) . . . . ?
C27 N4 C30 C31 90.9(3) . . . . ?
C27 C32 C33 C20 -0.7(3) . . . . ?
C28 N4 C27 C26 167.4(2) . . . . ?
C28 N4 C27 C32 -11.6(3) . . . . ?
C28 N4 C30 C31 -81.6(3) . . . . ?
C30 N4 C27 C26 -4.8(3) . . . . ?
C30 N4 C27 C32 176.3(2) . . . . ?
C30 N4 C28 C29 104.2(3) . . . . ?
C33 C20 C21 C22 -173.49(18) . . . . ?
C33 C20 C21 C26 3.0(3) . . . . ?
C2A N3 C4 C5 142.4(7) . . . . ?
C2A N3 C4 C23 -38.9(7) . . . . ?
C2A N3 C24 C25 -60.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
