# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

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

data_mo_d8v191184_0m
_database_code_depnum_ccdc_archive 'CCDC 2024836'
loop_
_audit_author_name
_audit_author_address
'Youjun Yang'
;East China Univ of Sci and Tech
China
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2023-09-14 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 H40 N2 O2'
_chemical_formula_weight         484.66

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                   10.8013(6)
_cell_length_b                   11.3081(7)
_cell_length_c                   12.0889(7)
_cell_angle_alpha                84.885(2)
_cell_angle_beta                 74.870(2)
_cell_angle_gamma                72.103(2)
_cell_volume                     1356.34(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      4.676
_cell_measurement_theta_max      54.968

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(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            33642
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.338
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5311
_reflns_number_gt                4608
_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)+(0.0638P)²+0.6979P] 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       0.015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5311
_refine_ls_number_parameters     378
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.26683(11) 0.49604(10) 0.59987(9) 0.0299(3) Uani 1 1 d . . . . .
O2 O 0.27467(11) 0.84936(10) 0.81911(9) 0.0318(3) Uani 1 1 d . . . . .
N1 N 0.00540(14) 0.71680(12) 0.34460(11) 0.0299(3) Uani 1 1 d . . . . .
C1 C 0.17484(15) 0.60639(13) 0.57891(12) 0.0240(3) Uani 1 1 d . . . . .
C2 C 0.13476(15) 0.60670(14) 0.47904(12) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.1671 0.5337 0.4341 0.030 Uiso 1 1 calc R U . . .
C3 C 0.04693(15) 0.71381(14) 0.44356(12) 0.0244(3) Uani 1 1 d . . . . .
C4 C 0.00191(15) 0.81961(14) 0.51399(13) 0.0266(3) Uani 1 1 d . . . . .
H4 H -0.0561 0.8946 0.4920 0.032 Uiso 1 1 calc R U . . .
C5 C 0.04148(16) 0.81467(14) 0.61397(13) 0.0266(3) Uani 1 1 d . . . . .
H5 H 0.0077 0.8866 0.6604 0.032 Uiso 1 1 calc R U . . .
C6 C 0.12885(15) 0.70889(14) 0.65037(12) 0.0238(3) Uani 1 1 d . . . . .
C7 C 0.17470(15) 0.70921(13) 0.75926(12) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.26834(15) 0.58098(13) 0.77759(12) 0.0235(3) Uani 1 1 d . . . . .
C9 C 0.32267(15) 0.55581(14) 0.87309(13) 0.0266(3) Uani 1 1 d . . . . .
H9 H 0.2972 0.6193 0.9282 0.032 Uiso 1 1 calc R U . . .
C10 C 0.41122(16) 0.44356(15) 0.89102(13) 0.0292(3) Uani 1 1 d . . . . .
H10 H 0.4450 0.4311 0.9576 0.035 Uiso 1 1 calc R U . . .
C11 C 0.45264(16) 0.34612(16) 0.81116(14) 0.0327(4) Uani 1 1 d . . . . .
C12 C 0.40156(16) 0.37166(15) 0.71328(13) 0.0306(4) Uani 1 1 d . . . . .
H12 H 0.4293 0.3099 0.6562 0.037 Uiso 1 1 calc R U . . .
C13 C 0.31126(15) 0.48551(14) 0.69859(12) 0.0255(3) Uani 1 1 d . . . . .
C14 C 0.05198(14) 0.74832(13) 0.86141(12) 0.0234(3) Uani 1 1 d . . . . .
C15 C -0.00963(16) 0.65994(15) 0.91495(14) 0.0298(3) Uani 1 1 d . . . . .
H15 H 0.0287 0.5758 0.8914 0.036 Uiso 1 1 calc R U . . .
C16 C -0.12654(17) 0.69263(17) 1.00251(14) 0.0356(4) Uani 1 1 d . . . . .
H16 H -0.1673 0.6309 1.0380 0.043 Uiso 1 1 calc R U . . .
C17 C -0.18345(16) 0.81428(17) 1.03806(13) 0.0345(4) Uani 1 1 d . . . . .
H17 H -0.2632 0.8366 1.0979 0.041 Uiso 1 1 calc R U . . .
C18 C -0.12346(16) 0.90347(16) 0.98588(14) 0.0323(4) Uani 1 1 d . . . . .
H18 H -0.1620 0.9873 1.0103 0.039 Uiso 1 1 calc R U . . .
C19 C -0.00692(15) 0.87125(14) 0.89786(13) 0.0275(3) Uani 1 1 d . . . . .
H19 H 0.0330 0.9335 0.8622 0.033 Uiso 1 1 calc R U . . .
C20 C 0.03745(17) 0.60580(16) 0.27786(13) 0.0314(4) Uani 1 1 d . . . . .
H20A H -0.0367 0.6127 0.2415 0.038 Uiso 1 1 calc R U . . .
H20B H 0.0445 0.5326 0.3299 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1678(2) 0.5855(2) 0.18536(16) 0.0489(5) Uani 1 1 d . . . . .
H21A H 0.1616 0.6577 0.1336 0.073 Uiso 1 1 calc R U . . .
H21B H 0.1836 0.5109 0.1418 0.073 Uiso 1 1 calc R U . . .
H21C H 0.2424 0.5747 0.2210 0.073 Uiso 1 1 calc R U . . .
C22 C -0.06754(17) 0.83253(15) 0.29764(13) 0.0318(4) Uani 1 1 d . . . . .
H22A H -0.0440 0.8267 0.2131 0.038 Uiso 1 1 calc R U . . .
H22B H -0.0385 0.9013 0.3172 0.038 Uiso 1 1 calc R U . . .
C23 C -0.21840(18) 0.86292(18) 0.34172(17) 0.0425(4) Uani 1 1 d . . . . .
H23A H -0.2621 0.9363 0.3011 0.064 Uiso 1 1 calc R U . . .
H23B H -0.2437 0.8799 0.4240 0.064 Uiso 1 1 calc R U . . .
H23C H -0.2471 0.7922 0.3287 0.064 Uiso 1 1 calc R U . . .
N2 N 0.53201(19) 0.22948(18) 0.83334(16) 0.0299(4) Uani 0.8 1 d . U P A 1
C24 C 0.5707(2) 0.12597(19) 0.75638(18) 0.0309(4) Uani 0.8 1 d D U P A 1
H24A H 0.4986 0.1355 0.7169 0.037 Uiso 0.8 1 calc R U P A 1
H24B H 0.5795 0.0480 0.8020 0.037 Uiso 0.8 1 calc R U P A 1
C25 C 0.7024(3) 0.1152(3) 0.6666(2) 0.0486(6) Uani 0.8 1 d D U P A 1
H25A H 0.6936 0.1908 0.6192 0.073 Uiso 0.8 1 calc R U P A 1
H25B H 0.7236 0.0432 0.6181 0.073 Uiso 0.8 1 calc R U P A 1
H25C H 0.7747 0.1048 0.7050 0.073 Uiso 0.8 1 calc R U P A 1
C26 C 0.5858(3) 0.2049(3) 0.9352(2) 0.0315(6) Uani 0.8 1 d D U P A 1
H26A H 0.6086 0.2789 0.9511 0.038 Uiso 0.8 1 calc R U P A 1
H26B H 0.6696 0.1348 0.9193 0.038 Uiso 0.8 1 calc R U P A 1
C27 C 0.4882(3) 0.1736(3) 1.0406(2) 0.0383(7) Uani 0.8 1 d D U P A 1
H27A H 0.4089 0.2459 1.0617 0.057 Uiso 0.8 1 calc R U P A 1
H27B H 0.5319 0.1512 1.1043 0.057 Uiso 0.8 1 calc R U P A 1
H27C H 0.4609 0.1034 1.0239 0.057 Uiso 0.8 1 calc R U P A 1
N2' N 0.5803(9) 0.2542(8) 0.8041(7) 0.0339(11) Uani 0.2 1 d . U P A 2
C24' C 0.6640(10) 0.1793(9) 0.6998(8) 0.0380(13) Uani 0.2 1 d D U P A 2
H24C H 0.6589 0.2317 0.6301 0.046 Uiso 0.2 1 calc R U P A 2
H24D H 0.7591 0.1487 0.7038 0.046 Uiso 0.2 1 calc R U P A 2
C25' C 0.6125(11) 0.0718(9) 0.6946(10) 0.051(2) Uani 0.2 1 d D U P A 2
H25D H 0.6268 0.0156 0.7596 0.077 Uiso 0.2 1 calc R U P A 2
H25E H 0.6605 0.0270 0.6228 0.077 Uiso 0.2 1 calc R U P A 2
H25F H 0.5163 0.1024 0.6979 0.077 Uiso 0.2 1 calc R U P A 2
C26' C 0.6249(12) 0.2188(12) 0.9098(11) 0.0337(15) Uani 0.2 1 d D U P A 2
H26C H 0.6380 0.2916 0.9396 0.040 Uiso 0.2 1 calc R U P A 2
H26D H 0.7123 0.1532 0.8928 0.040 Uiso 0.2 1 calc R U P A 2
C27' C 0.5252(13) 0.1717(13) 1.0002(11) 0.035(2) Uani 0.2 1 d D U P A 2
H27D H 0.4392 0.2372 1.0189 0.052 Uiso 0.2 1 calc R U P A 2
H27E H 0.5590 0.1481 1.0692 0.052 Uiso 0.2 1 calc R U P A 2
H27F H 0.5125 0.0991 0.9712 0.052 Uiso 0.2 1 calc R U P A 2
C28 C 0.27025(15) 0.79127(14) 0.74155(13) 0.0254(3) Uani 1 1 d . . . . .
C29 C 0.36299(17) 0.78970(16) 0.62357(14) 0.0340(4) Uani 1 1 d . . . . .
H29A H 0.3166 0.8550 0.5756 0.041 Uiso 1 1 calc R U . . .
H29B H 0.3821 0.7085 0.5878 0.041 Uiso 1 1 calc R U . . .
C30 C 0.49549(17) 0.81085(17) 0.62434(15) 0.0376(4) Uani 1 1 d . . . . .
H30A H 0.5417 0.8274 0.5450 0.045 Uiso 1 1 calc R U . . .
H30B H 0.4767 0.8854 0.6703 0.045 Uiso 1 1 calc R U . . .
C31 C 0.58740(18) 0.70191(17) 0.67270(18) 0.0429(4) Uani 1 1 d . . . . .
H31A H 0.6071 0.6274 0.6264 0.051 Uiso 1 1 calc R U . . .
H31B H 0.5413 0.6850 0.7520 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7190(2) 0.7250(2) 0.6735(2) 0.0562(6) Uani 1 1 d . . . . .
H32A H 0.7690 0.7340 0.5945 0.084 Uiso 1 1 calc R U . . .
H32B H 0.7727 0.6547 0.7107 0.084 Uiso 1 1 calc R U . . .
H32C H 0.6999 0.8013 0.7157 0.084 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 C13 1.3811(17) . ?
O1 C1 1.3862(18) . ?
O2 C28 1.2105(18) . ?
N1 C3 1.3773(19) . ?
N1 C20 1.454(2) . ?
N1 C22 1.457(2) . ?
C1 C2 1.384(2) . ?
C1 C6 1.392(2) . ?
C2 C3 1.402(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(2) . ?
C4 C5 1.375(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.5232(19) . ?
C7 C8 1.527(2) . ?
C7 C14 1.536(2) . ?
C7 C28 1.552(2) . ?
C8 C13 1.392(2) . ?
C8 C9 1.397(2) . ?
C9 C10 1.373(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(2) . ?
C10 H10 0.9500 . ?
C11 N2 1.382(2) . ?
C11 C12 1.404(2) . ?
C11 N2' 1.436(8) . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C14 C15 1.389(2) . ?
C14 C19 1.397(2) . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.520(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.514(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N2 C24 1.449(3) . ?
N2 C26 1.464(3) . ?
C24 C25 1.525(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.519(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N2' C26' 1.462(15) . ?
N2' C24' 1.500(13) . ?
C24' C25' 1.497(12) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' C27' 1.507(12) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28 C29 1.512(2) . ?
C29 C30 1.524(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.506(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C13 O1 C1 118.49(11) . . ?
C3 N1 C20 122.02(13) . . ?
C3 N1 C22 121.87(13) . . ?
C20 N1 C22 116.04(12) . . ?
C2 C1 O1 114.01(13) . . ?
C2 C1 C6 122.82(14) . . ?
O1 C1 C6 123.16(13) . . ?
C1 C2 C3 120.60(13) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
N1 C3 C2 121.85(13) . . ?
N1 C3 C4 120.98(14) . . ?
C2 C3 C4 117.17(13) . . ?
C5 C4 C3 120.48(14) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 123.02(14) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C5 115.88(13) . . ?
C1 C6 C7 122.81(13) . . ?
C5 C6 C7 121.26(13) . . ?
C6 C7 C8 109.43(12) . . ?
C6 C7 C14 109.81(12) . . ?
C8 C7 C14 112.07(12) . . ?
C6 C7 C28 110.06(12) . . ?
C8 C7 C28 101.47(11) . . ?
C14 C7 C28 113.72(12) . . ?
C13 C8 C9 115.99(14) . . ?
C13 C8 C7 122.98(13) . . ?
C9 C8 C7 120.92(13) . . ?
C10 C9 C8 123.04(14) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C11 120.62(14) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N2 C11 C12 122.05(16) . . ?
N2 C11 C10 121.03(15) . . ?
C12 C11 C10 116.78(14) . . ?
C12 C11 N2' 118.7(4) . . ?
C10 C11 N2' 118.6(4) . . ?
C13 C12 C11 121.02(14) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
O1 C13 C12 114.56(13) . . ?
O1 C13 C8 122.92(13) . . ?
C12 C13 C8 122.52(14) . . ?
C15 C14 C19 118.06(14) . . ?
C15 C14 C7 118.96(13) . . ?
C19 C14 C7 122.81(13) . . ?
C14 C15 C16 121.09(15) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.30(16) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.43(15) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.44(15) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.68(15) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
N1 C20 C21 112.74(15) . . ?
N1 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
N1 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C23 113.20(14) . . ?
N1 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N1 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 N2 C24 122.56(16) . . ?
C11 N2 C26 121.32(18) . . ?
C24 N2 C26 116.09(18) . . ?
N2 C24 C25 113.4(2) . . ?
N2 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N2 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 C27 112.9(2) . . ?
N2 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N2 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 N2' C26' 117.9(7) . . ?
C11 N2' C24' 125.0(7) . . ?
C26' N2' C24' 116.6(8) . . ?
C25' C24' N2' 108.8(8) . . ?
C25' C24' H24C 109.9 . . ?
N2' C24' H24C 109.9 . . ?
C25' C24' H24D 109.9 . . ?
N2' C24' H24D 109.9 . . ?
H24C C24' H24D 108.3 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
N2' C26' C27' 112.0(10) . . ?
N2' C26' H26C 109.2 . . ?
C27' C26' H26C 109.2 . . ?
N2' C26' H26D 109.2 . . ?
C27' C26' H26D 109.2 . . ?
H26C C26' H26D 107.9 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
O2 C28 C29 121.52(14) . . ?
O2 C28 C7 121.97(13) . . ?
C29 C28 C7 116.44(12) . . ?
C28 C29 C30 113.56(14) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 112.95(15) . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C32 112.21(16) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C13 O1 C1 C2 -178.82(13) . . . . ?
C13 O1 C1 C6 2.5(2) . . . . ?
O1 C1 C2 C3 -176.96(13) . . . . ?
C6 C1 C2 C3 1.7(2) . . . . ?
C20 N1 C3 C2 7.2(2) . . . . ?
C22 N1 C3 C2 -169.74(14) . . . . ?
C20 N1 C3 C4 -172.71(14) . . . . ?
C22 N1 C3 C4 10.4(2) . . . . ?
C1 C2 C3 N1 179.99(14) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
N1 C3 C4 C5 178.44(14) . . . . ?
C2 C3 C4 C5 -1.4(2) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
O1 C1 C6 C5 176.97(13) . . . . ?
C2 C1 C6 C7 -178.98(14) . . . . ?
O1 C1 C6 C7 -0.4(2) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
C4 C5 C6 C7 177.38(14) . . . . ?
C1 C6 C7 C8 -3.21(19) . . . . ?
C5 C6 C7 C8 179.53(13) . . . . ?
C1 C6 C7 C14 -126.61(15) . . . . ?
C5 C6 C7 C14 56.13(18) . . . . ?
C1 C6 C7 C28 107.48(15) . . . . ?
C5 C6 C7 C28 -69.79(17) . . . . ?
C6 C7 C8 C13 5.27(19) . . . . ?
C14 C7 C8 C13 127.32(15) . . . . ?
C28 C7 C8 C13 -111.00(15) . . . . ?
C6 C7 C8 C9 -178.79(13) . . . . ?
C14 C7 C8 C9 -56.74(18) . . . . ?
C28 C7 C8 C9 64.94(16) . . . . ?
C13 C8 C9 C10 -1.2(2) . . . . ?
C7 C8 C9 C10 -177.46(14) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 N2 -174.12(16) . . . . ?
C9 C10 C11 C12 1.5(2) . . . . ?
C9 C10 C11 N2' 154.2(4) . . . . ?
N2 C11 C12 C13 173.35(16) . . . . ?
C10 C11 C12 C13 -2.3(2) . . . . ?
N2' C11 C12 C13 -154.9(4) . . . . ?
C1 O1 C13 C12 179.20(13) . . . . ?
C1 O1 C13 C8 -0.4(2) . . . . ?
C11 C12 C13 O1 -178.26(15) . . . . ?
C11 C12 C13 C8 1.3(2) . . . . ?
C9 C8 C13 O1 -179.99(13) . . . . ?
C7 C8 C13 O1 -3.9(2) . . . . ?
C9 C8 C13 C12 0.5(2) . . . . ?
C7 C8 C13 C12 176.62(14) . . . . ?
C6 C7 C14 C15 81.97(16) . . . . ?
C8 C7 C14 C15 -39.86(17) . . . . ?
C28 C7 C14 C15 -154.22(13) . . . . ?
C6 C7 C14 C19 -93.14(16) . . . . ?
C8 C7 C14 C19 145.03(14) . . . . ?
C28 C7 C14 C19 30.66(19) . . . . ?
C19 C14 C15 C16 -0.1(2) . . . . ?
C7 C14 C15 C16 -175.44(14) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C17 C18 C19 C14 -0.5(2) . . . . ?
C15 C14 C19 C18 0.4(2) . . . . ?
C7 C14 C19 C18 175.59(13) . . . . ?
C3 N1 C20 C21 -90.97(18) . . . . ?
C22 N1 C20 C21 86.09(18) . . . . ?
C3 N1 C22 C23 -90.65(18) . . . . ?
C20 N1 C22 C23 92.28(17) . . . . ?
C12 C11 N2 C24 1.4(3) . . . . ?
C10 C11 N2 C24 176.84(18) . . . . ?
N2' C11 N2 C24 -90.0(8) . . . . ?
C12 C11 N2 C26 179.25(19) . . . . ?
C10 C11 N2 C26 -5.3(3) . . . . ?
N2' C11 N2 C26 87.8(8) . . . . ?
C11 N2 C24 C25 90.4(2) . . . . ?
C26 N2 C24 C25 -87.6(2) . . . . ?
C11 N2 C26 C27 85.4(3) . . . . ?
C24 N2 C26 C27 -96.6(3) . . . . ?
N2 C11 N2' C26' -68.2(10) . . . . ?
C12 C11 N2' C26' -173.2(7) . . . . ?
C10 C11 N2' C26' 34.7(10) . . . . ?
N2 C11 N2' C24' 103.3(12) . . . . ?
C12 C11 N2' C24' -1.6(10) . . . . ?
C10 C11 N2' C24' -153.8(7) . . . . ?
C11 N2' C24' C25' -82.1(10) . . . . ?
C26' N2' C24' C25' 89.6(11) . . . . ?
C11 N2' C26' C27' 57.0(13) . . . . ?
C24' N2' C26' C27' -115.3(11) . . . . ?
C6 C7 C28 O2 147.59(14) . . . . ?
C8 C7 C28 O2 -96.60(16) . . . . ?
C14 C7 C28 O2 23.9(2) . . . . ?
C6 C7 C28 C29 -35.49(18) . . . . ?
C8 C7 C28 C29 80.32(15) . . . . ?
C14 C7 C28 C29 -159.15(13) . . . . ?
O2 C28 C29 C30 27.1(2) . . . . ?
C7 C28 C29 C30 -149.81(14) . . . . ?
C28 C29 C30 C31 71.24(19) . . . . ?
C29 C30 C31 C32 -179.65(16) . . . . ?

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
C27' H27E O2 0.98 2.52 3.400(13) 149.2 2_667
C27 H27B O2 0.98 2.49 3.359(3) 147.0 2_667
C27' H27E O2 0.98 2.52 3.400(13) 149.2 2_667
C27 H27B O2 0.98 2.49 3.359(3) 147.0 2_667
C27 H27B O2 0.98 2.49 3.359(3) 147.0 2_667
C27' H27E O2 0.98 2.52 3.400(13) 149.2 2_667

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.041

_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_20200630e_0m
_database_code_depnum_ccdc_archive 'CCDC 2024838'
loop_
_audit_author_name
_audit_author_address
'Youjun Yang'
;East China Univ of Sci and Tech
China
;
_audit_update_record             
;
2020-08-23 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_audit_creation_date             2020-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        lji
_chemical_formula_moiety         'C29 H34 N2 O2'
_chemical_formula_sum            'C29 H34 N2 O2'
_chemical_formula_weight         442.58
_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                   7.6372(5)
_cell_length_b                   9.3281(6)
_cell_length_c                   18.7886(12)
_cell_angle_alpha                84.927(2)
_cell_angle_beta                 82.985(2)
_cell_angle_gamma                69.699(2)
_cell_volume                     1244.44(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.640
_cell_measurement_theta_min      2.526
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1785
_diffrn_reflns_av_unetI/netI     0.1467
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16776
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.714
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.953
_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           30.0
_diffrn_source_power             1.5
_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                2937
_reflns_number_total             5564
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.1090
_refine_ls_restrained_S_all      1.134
_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)+(0.0125P)²+1.8144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2440
_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. Rigid bond restraints
 N1, C18
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 N1, C16
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C14(H14A,H14B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C4(H4), C12(H12), C23(H23), C3(H3), C13(H13), C27(H27),
 C24(H24), C25(H25), C26(H26)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C21(H21A,H21B,H21C), C15(H15A,H15B,
 H15C), C17(H17A,H17B,H17C)
;
_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 0.5210(3) 0.5661(3) 0.70204(12) 0.0415(7) Uani 1 1 d . . . . .
O2 O -0.1795(4) 0.8917(3) 0.78192(16) 0.0607(9) Uani 1 1 d . . . . .
N2 N 0.5276(5) 0.7118(4) 0.45244(16) 0.0536(10) Uani 1 1 d . . . . .
N1 N 0.5330(5) 0.3051(4) 0.93237(18) 0.0603(11) Uani 1 1 d . U . . .
C22 C 0.1616(5) 0.9537(4) 0.75773(18) 0.0366(9) Uani 1 1 d . . . . .
C7 C 0.1506(5) 0.7998(4) 0.73922(17) 0.0331(8) Uani 1 1 d . . . . .
C5 C 0.2427(5) 0.7672(4) 0.66232(18) 0.0340(8) Uani 1 1 d . . . . .
C9 C 0.4266(5) 0.5610(4) 0.76990(17) 0.0332(8) Uani 1 1 d . . . . .
C6 C 0.4222(5) 0.6614(4) 0.64866(18) 0.0331(8) Uani 1 1 d . . . . .
C28 C -0.0527(6) 0.7988(4) 0.7467(2) 0.0402(9) Uani 1 1 d . . . . .
C2 C 0.4346(6) 0.7296(4) 0.52071(19) 0.0421(10) Uani 1 1 d . . . . .
C8 C 0.2525(5) 0.6684(4) 0.78977(18) 0.0365(9) Uani 1 1 d . . . . .
C11 C 0.4438(6) 0.4223(4) 0.88608(19) 0.0435(10) Uani 1 1 d . . . . .
C10 C 0.5220(5) 0.4427(4) 0.81544(18) 0.0383(9) Uani 1 1 d . . . . .
H10 H 0.6393 0.3755 0.7994 0.046 Uiso 1 1 calc R U . . .
C1 C 0.5184(6) 0.6434(4) 0.57998(18) 0.0387(9) Uani 1 1 d . . . . .
H1 H 0.6395 0.5733 0.5736 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1592(6) 0.8492(4) 0.60262(19) 0.0453(10) Uani 1 1 d . . . . .
H4 H 0.0376 0.9184 0.6093 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2660(6) 0.5313(5) 0.9065(2) 0.0496(11) Uani 1 1 d . . . . .
H12 H 0.2084 0.5229 0.9525 0.059 Uiso 1 1 calc R U . . .
C23 C 0.0362(6) 1.0922(4) 0.7333(2) 0.0459(10) Uani 1 1 d . . . . .
H23 H -0.0631 1.0916 0.7093 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7248(6) 0.6191(5) 0.4399(2) 0.0523(12) Uani 1 1 d . . . . .
H18A H 0.7523 0.5957 0.3896 0.063 Uiso 1 1 calc R U . . .
H18B H 0.7458 0.5229 0.4677 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2490(6) 0.8324(5) 0.5338(2) 0.0491(11) Uani 1 1 d . . . . .
H3 H 0.1866 0.8893 0.4956 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1770(6) 0.6483(5) 0.8605(2) 0.0487(11) Uani 1 1 d . . . . .
H13 H 0.0613 0.7179 0.8767 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3085(6) 0.9594(5) 0.7927(2) 0.0513(11) Uani 1 1 d . . . . .
H27 H 0.3947 0.8687 0.8093 0.062 Uiso 1 1 calc R U . . .
C24 C 0.0557(7) 1.2315(5) 0.7439(2) 0.0579(12) Uani 1 1 d . . . . .
H24 H -0.0301 1.3226 0.7274 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2027(8) 1.2334(6) 0.7788(3) 0.0667(14) Uani 1 1 d . . . . .
H25 H 0.2164 1.3261 0.7859 0.080 Uiso 1 1 calc R U . . .
C19 C 0.8611(8) 0.6914(6) 0.4586(3) 0.0750(15) Uani 1 1 d . . . . .
H19A H 0.8376 0.7894 0.4334 0.112 Uiso 1 1 calc R U . . .
H19B H 0.9871 0.6265 0.4449 0.112 Uiso 1 1 calc R U . . .
H19C H 0.8454 0.7043 0.5094 0.112 Uiso 1 1 calc R U . . .
C26 C 0.3300(8) 1.0984(6) 0.8033(3) 0.0678(14) Uani 1 1 d . . . . .
H26 H 0.4295 1.0999 0.8269 0.081 Uiso 1 1 calc R U . . .
C29 C -0.0908(7) 0.6709(5) 0.7138(3) 0.0666(13) Uani 1 1 d . . . . .
H29A H -0.1814 0.6396 0.7452 0.100 Uiso 1 1 calc R U . . .
H29B H 0.0237 0.5854 0.7073 0.100 Uiso 1 1 calc R U . . .
H29C H -0.1386 0.7066 0.6681 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4330(8) 0.8033(6) 0.3897(2) 0.0732(16) Uani 1 1 d . . . . .
H20A H 0.4929 0.7516 0.3461 0.088 Uiso 1 1 calc R U . . .
H20B H 0.3028 0.8089 0.3950 0.088 Uiso 1 1 calc R U . . .
C14 C 0.7081(7) 0.1843(5) 0.9104(2) 0.0643(14) Uani 1 1 d . . . . .
H14A H 0.7012 0.0871 0.9309 0.077 Uiso 1 1 calc R U . . .
H14B H 0.7201 0.1799 0.8586 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4547(8) 0.2933(7) 1.0081(3) 0.090(2) Uani 1 1 d . U . . .
H16A H 0.5551 0.2335 1.0368 0.108 Uiso 1 1 calc R U . . .
H16B H 0.4010 0.3948 1.0267 0.108 Uiso 1 1 calc R U . . .
C21 C 0.4406(9) 0.9593(7) 0.3833(3) 0.096(2) Uani 1 1 d . . . . .
H21A H 0.3758 1.0144 0.3432 0.144 Uiso 1 1 calc R U . . .
H21B H 0.5691 0.9544 0.3759 0.144 Uiso 1 1 calc R U . . .
H21C H 0.3820 1.0108 0.4265 0.144 Uiso 1 1 calc R U . . .
C15 C 0.8757(9) 0.2033(11) 0.9313(4) 0.135(3) Uani 1 1 d . . . . .
H15A H 0.8817 0.3010 0.9129 0.202 Uiso 1 1 calc R U . . .
H15B H 0.9848 0.1235 0.9122 0.202 Uiso 1 1 calc R U . . .
H15C H 0.8711 0.1981 0.9827 0.202 Uiso 1 1 calc R U . . .
C17 C 0.3140(11) 0.2234(8) 1.0146(5) 0.136(3) Uani 1 1 d . . . . .
H17A H 0.3646 0.1254 0.9936 0.205 Uiso 1 1 calc R U . . .
H17B H 0.2090 0.2875 0.9901 0.205 Uiso 1 1 calc R U . . .
H17C H 0.2738 0.2102 1.0644 0.205 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 C9 1.392(4) . ?
O1 C6 1.388(4) . ?
O2 C28 1.220(4) . ?
N2 C2 1.382(5) . ?
N2 C18 1.455(5) . ?
N2 C20 1.497(6) . ?
N1 C11 1.370(5) . ?
N1 C14 1.459(5) . ?
N1 C16 1.485(5) . ?
C22 C7 1.539(5) . ?
C22 C23 1.393(5) . ?
C22 C27 1.385(6) . ?
C7 C5 1.535(4) . ?
C7 C28 1.545(5) . ?
C7 C8 1.524(5) . ?
C5 C6 1.393(5) . ?
C5 C4 1.391(5) . ?
C9 C8 1.390(5) . ?
C9 C10 1.381(5) . ?
C6 C1 1.398(5) . ?
C28 C29 1.518(6) . ?
C2 C1 1.398(5) . ?
C2 C3 1.415(6) . ?
C8 C13 1.407(5) . ?
C11 C10 1.412(5) . ?
C11 C12 1.418(6) . ?
C10 H10 0.9300 . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.383(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.510(7) . ?
C3 H3 0.9300 . ?
C13 H13 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.396(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C26 H26 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.470(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.455(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.427(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C6 O1 C9 118.2(3) . . ?
C2 N2 C18 121.8(3) . . ?
C2 N2 C20 120.2(3) . . ?
C18 N2 C20 117.6(3) . . ?
C11 N1 C14 122.4(3) . . ?
C11 N1 C16 121.4(4) . . ?
C14 N1 C16 116.2(4) . . ?
C23 C22 C7 121.2(4) . . ?
C27 C22 C7 121.0(3) . . ?
C27 C22 C23 117.4(4) . . ?
C22 C7 C28 112.7(3) . . ?
C5 C7 C22 107.6(3) . . ?
C5 C7 C28 110.9(3) . . ?
C8 C7 C22 112.2(3) . . ?
C8 C7 C5 108.9(3) . . ?
C8 C7 C28 104.5(3) . . ?
C6 C5 C7 121.6(3) . . ?
C4 C5 C7 122.3(3) . . ?
C4 C5 C6 115.9(3) . . ?
C8 C9 O1 122.2(3) . . ?
C10 C9 O1 114.3(3) . . ?
C10 C9 C8 123.5(3) . . ?
O1 C6 C5 122.9(3) . . ?
O1 C6 C1 114.5(3) . . ?
C5 C6 C1 122.6(3) . . ?
O2 C28 C7 121.8(3) . . ?
O2 C28 C29 119.6(4) . . ?
C29 C28 C7 118.4(3) . . ?
N2 C2 C1 121.3(3) . . ?
N2 C2 C3 121.8(3) . . ?
C1 C2 C3 116.8(3) . . ?
C9 C8 C7 122.8(3) . . ?
C9 C8 C13 115.1(3) . . ?
C13 C8 C7 122.0(3) . . ?
N1 C11 C10 122.6(4) . . ?
N1 C11 C12 121.7(3) . . ?
C10 C11 C12 115.8(3) . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C5 C4 H4 118.5 . . ?
C3 C4 C5 122.9(4) . . ?
C3 C4 H4 118.5 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 H12 119.1 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23 119.1 . . ?
N2 C18 H18A 108.5 . . ?
N2 C18 H18B 108.5 . . ?
N2 C18 C19 115.2(4) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C8 C13 H13 118.5 . . ?
C12 C13 C8 122.9(4) . . ?
C12 C13 H13 118.5 . . ?
C22 C27 H27 119.3 . . ?
C22 C27 C26 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.6(5) . . ?
C25 C26 H26 120.2 . . ?
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 . . ?
N2 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 N2 112.3(5) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
N1 C14 H14A 108.6 . . ?
N1 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 N1 114.6(5) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
N1 C16 H16A 109.3 . . ?
N1 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 N1 111.7(6) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
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 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 . . ?

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 C9 C8 C7 0.2(5) . . . . ?
O1 C9 C8 C13 -179.2(3) . . . . ?
O1 C9 C10 C11 -179.8(3) . . . . ?
O1 C6 C1 C2 178.7(3) . . . . ?
N2 C2 C1 C6 -179.4(4) . . . . ?
N2 C2 C3 C4 -179.5(4) . . . . ?
N1 C11 C10 C9 179.0(4) . . . . ?
N1 C11 C12 C13 179.9(4) . . . . ?
C22 C7 C5 C6 103.4(4) . . . . ?
C22 C7 C5 C4 -71.5(4) . . . . ?
C22 C7 C28 O2 -19.1(5) . . . . ?
C22 C7 C28 C29 165.7(3) . . . . ?
C22 C7 C8 C9 -104.3(4) . . . . ?
C22 C7 C8 C13 75.0(5) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C22 C27 C26 C25 0.0(7) . . . . ?
C7 C22 C23 C24 -173.8(3) . . . . ?
C7 C22 C27 C26 173.5(4) . . . . ?
C7 C5 C6 O1 7.7(5) . . . . ?
C7 C5 C6 C1 -171.8(3) . . . . ?
C7 C5 C4 C3 172.9(4) . . . . ?
C7 C8 C13 C12 179.9(4) . . . . ?
C5 C7 C28 O2 -139.8(4) . . . . ?
C5 C7 C28 C29 45.0(4) . . . . ?
C5 C7 C8 C9 14.7(5) . . . . ?
C5 C7 C8 C13 -165.9(3) . . . . ?
C5 C6 C1 C2 -1.8(6) . . . . ?
C5 C4 C3 C2 -0.5(7) . . . . ?
C9 O1 C6 C5 9.4(5) . . . . ?
C9 O1 C6 C1 -171.1(3) . . . . ?
C9 C8 C13 C12 -0.7(6) . . . . ?
C6 O1 C9 C8 -13.4(5) . . . . ?
C6 O1 C9 C10 167.7(3) . . . . ?
C6 C5 C4 C3 -2.2(6) . . . . ?
C28 C7 C5 C6 -132.9(3) . . . . ?
C28 C7 C5 C4 52.2(4) . . . . ?
C28 C7 C8 C9 133.3(4) . . . . ?
C28 C7 C8 C13 -47.3(4) . . . . ?
C2 N2 C18 C19 -75.6(5) . . . . ?
C2 N2 C20 C21 80.8(6) . . . . ?
C8 C7 C5 C6 -18.4(5) . . . . ?
C8 C7 C5 C4 166.7(3) . . . . ?
C8 C7 C28 O2 103.0(4) . . . . ?
C8 C7 C28 C29 -72.2(4) . . . . ?
C8 C9 C10 C11 1.3(6) . . . . ?
C11 N1 C14 C15 100.4(6) . . . . ?
C11 N1 C16 C17 82.4(6) . . . . ?
C11 C12 C13 C8 0.9(7) . . . . ?
C10 C9 C8 C7 179.0(3) . . . . ?
C10 C9 C8 C13 -0.4(5) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
C4 C5 C6 O1 -177.1(3) . . . . ?
C4 C5 C6 C1 3.4(5) . . . . ?
C12 C11 C10 C9 -1.0(6) . . . . ?
C23 C22 C7 C5 79.2(4) . . . . ?
C23 C22 C7 C28 -43.4(4) . . . . ?
C23 C22 C7 C8 -161.0(3) . . . . ?
C23 C22 C27 C26 0.3(6) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C18 N2 C2 C1 -8.6(6) . . . . ?
C18 N2 C2 C3 173.2(4) . . . . ?
C18 N2 C20 C21 -92.2(5) . . . . ?
C3 C2 C1 C6 -1.1(6) . . . . ?
C27 C22 C7 C5 -93.8(4) . . . . ?
C27 C22 C7 C28 143.6(3) . . . . ?
C27 C22 C7 C8 26.0(5) . . . . ?
C27 C22 C23 C24 -0.5(5) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
C20 N2 C2 C1 178.7(4) . . . . ?
C20 N2 C2 C3 0.5(6) . . . . ?
C20 N2 C18 C19 97.3(5) . . . . ?
C14 N1 C11 C10 -5.5(7) . . . . ?
C14 N1 C11 C12 174.6(4) . . . . ?
C14 N1 C16 C17 -96.9(6) . . . . ?
C16 N1 C11 C10 175.1(5) . . . . ?
C16 N1 C11 C12 -4.8(7) . . . . ?
C16 N1 C14 C15 -80.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
