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

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

data_mo_msl0630_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2118016'
loop_
_audit_author_name
_audit_author_address
'Ming Siliang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-04-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT414_mo_msl0630_0m_a     
;
PROBLEM: Short Intra D-H..H-X       H3       ..H36A             1.88 Ang.
RESPONSE: The C38-O3 bond was performed as plausible distribution.
;
_vrf_PLAT420_mo_msl0630_0m_a     
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3       .     Please Check
RESPONSE: There is no hydrogen bond detected in lattice.
;
# Added during the CSD deposition process: Thursday 28 October 2021 10:50 AM
# end Validation Reply Form

_audit_creation_date             2021-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 N2 O3'
_chemical_formula_sum            'C38 H40 N2 O3'
_chemical_formula_weight         572.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3498(7)
_cell_length_b                   22.0427(14)
_cell_length_c                   14.8597(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.472(3)
_cell_angle_gamma                90
_cell_volume                     3196.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7312
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1390 before and 0.0923 after correction.
The Ratio of minimum to maximum transmission is 0.8981.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            95213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.244
_diffrn_reflns_theta_min         2.283
_diffrn_ambient_temperature      299.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5221
_reflns_number_total             7123
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.062
_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)+(0.0677P)²+1.5249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1731
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C34-C33
 1.6 with sigma of 0.001
 C13-C12
 1.6 with sigma of 0.005
3.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C9(H9)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C11(H11), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32)
3.c Tetrahedral OH refined with riding coordinates:
 O3(H3)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C31(H31A,H31B,
 H31C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.60064(15) 0.27978(6) 0.21922(10) 0.0501(3) Uani 1 1 d . . . . .
O2 O 0.47337(18) 0.37540(7) 0.42949(11) 0.0621(4) Uani 1 1 d . . . . .
N1 N 0.6685(2) 0.46888(9) 0.51625(13) 0.0613(5) Uani 1 1 d . . . . .
C1 C 1.1417(3) 0.28175(15) 0.6852(2) 0.0815(8) Uani 1 1 d . . . . .
H1 H 1.226150 0.282976 0.733770 0.098 Uiso 1 1 calc R . . . .
C2 C 1.1282(3) 0.30611(13) 0.5983(2) 0.0728(7) Uani 1 1 d . . . . .
H2 H 1.203430 0.323815 0.587755 0.087 Uiso 1 1 calc R . . . .
C3 C 0.9989(2) 0.30454(10) 0.52332(17) 0.0559(5) Uani 1 1 d . . . . .
C4 C 0.8874(2) 0.27738(10) 0.54161(16) 0.0561(5) Uani 1 1 d . . . . .
C5 C 0.7576(2) 0.27646(10) 0.46692(16) 0.0540(5) Uani 1 1 d . . . . .
H5 H 0.683507 0.258143 0.478151 0.065 Uiso 1 1 calc R . . . .
C6 C 0.7392(2) 0.30155(8) 0.37993(14) 0.0450(4) Uani 1 1 d . . . . .
C7 C 0.5974(2) 0.30497(8) 0.30747(14) 0.0431(4) Uani 1 1 d . . . . .
H7 H 0.535780 0.280291 0.330233 0.052 Uiso 1 1 calc R . . . .
C8 C 0.54152(19) 0.37023(8) 0.29167(13) 0.0383(4) Uani 1 1 d . . . . .
H8 H 0.597438 0.395038 0.264072 0.046 Uiso 1 1 calc R . . . .
C9 C 0.39237(19) 0.36900(8) 0.22409(13) 0.0387(4) Uani 1 1 d . . . . .
H9 H 0.338975 0.347928 0.257978 0.046 Uiso 1 1 calc R . . . .
C10 C 0.33048(18) 0.43188(8) 0.19993(12) 0.0373(4) Uani 1 1 d . . . . .
C11 C 0.40071(18) 0.47831(8) 0.17319(13) 0.0397(4) Uani 1 1 d . . . . .
H11 H 0.486929 0.470315 0.169308 0.048 Uiso 1 1 calc R . . . .
C12 C 0.34659(18) 0.53639(8) 0.15199(13) 0.0392(4) Uani 1 1 d D . . . .
C13 C 0.4314(2) 0.58751(9) 0.12578(17) 0.0508(5) Uani 1 1 d D . . . .
C14 C 0.3588(3) 0.61101(12) 0.0243(2) 0.0739(7) Uani 1 1 d . . . . .
H14A H 0.345253 0.578092 -0.020215 0.111 Uiso 1 1 calc GR . . . .
H14B H 0.414138 0.641705 0.009175 0.111 Uiso 1 1 calc GR . . . .
H14C H 0.271652 0.627949 0.020354 0.111 Uiso 1 1 calc GR . . . .
C15 C 0.5718(3) 0.56382(11) 0.1289(2) 0.0738(8) Uani 1 1 d . . . . .
H15A H 0.619599 0.547755 0.191167 0.111 Uiso 1 1 calc GR . . . .
H15B H 0.624044 0.596429 0.115335 0.111 Uiso 1 1 calc GR . . . .
H15C H 0.559950 0.532405 0.082044 0.111 Uiso 1 1 calc GR . . . .
C16 C 0.4591(3) 0.63887(11) 0.1992(2) 0.0789(8) Uani 1 1 d . . . . .
H16A H 0.373838 0.656888 0.197405 0.118 Uiso 1 1 calc GR . . . .
H16B H 0.515873 0.669060 0.184505 0.118 Uiso 1 1 calc GR . . . .
H16C H 0.505047 0.622837 0.261854 0.118 Uiso 1 1 calc GR . . . .
C17 C 0.3835(2) 0.33057(8) 0.13704(13) 0.0419(4) Uani 1 1 d . . . . .
C18 C 0.2735(2) 0.33523(10) 0.05260(15) 0.0535(5) Uani 1 1 d . . . . .
H18 H 0.206183 0.364199 0.047757 0.064 Uiso 1 1 calc R . . . .
C19 C 0.2617(3) 0.29784(11) -0.02435(16) 0.0625(6) Uani 1 1 d . . . . .
H19 H 0.188200 0.302389 -0.080693 0.075 Uiso 1 1 calc R . . . .
C20 C 0.3586(3) 0.25397(11) -0.01745(17) 0.0614(6) Uani 1 1 d . . . . .
H20 H 0.349454 0.228020 -0.068561 0.074 Uiso 1 1 calc R . . . .
C21 C 0.4697(2) 0.24830(10) 0.06522(16) 0.0541(5) Uani 1 1 d . . . . .
H21 H 0.535423 0.218611 0.069630 0.065 Uiso 1 1 calc R . . . .
C22 C 0.4836(2) 0.28668(8) 0.14156(14) 0.0428(4) Uani 1 1 d . . . . .
C23 C 1.0302(4) 0.25511(17) 0.7019(2) 0.0926(10) Uani 1 1 d . . . . .
H23 H 1.040942 0.238529 0.761530 0.111 Uiso 1 1 calc R . . . .
C24 C 0.9064(3) 0.25297(15) 0.6327(2) 0.0819(8) Uani 1 1 d . . . . .
H24 H 0.832853 0.235153 0.645344 0.098 Uiso 1 1 calc R . . . .
C25 C 0.9782(2) 0.32877(12) 0.43132(19) 0.0663(6) Uani 1 1 d . . . . .
H25 H 1.051918 0.345764 0.417801 0.080 Uiso 1 1 calc R . . . .
C26 C 0.8529(2) 0.32772(11) 0.36239(18) 0.0596(6) Uani 1 1 d . . . . .
H26 H 0.841963 0.344480 0.302859 0.072 Uiso 1 1 calc R . . . .
C27 C 0.5470(2) 0.39604(8) 0.38765(13) 0.0440(4) Uani 1 1 d . . . . .
C28 C 0.6415(2) 0.44523(9) 0.42722(15) 0.0504(5) Uani 1 1 d . . . . .
N2 N 0.7081(2) 0.47591(9) 0.37799(15) 0.0649(5) Uani 1 1 d . . . . .
C29 C 0.7778(3) 0.51985(14) 0.4396(2) 0.0847(9) Uani 1 1 d . . . . .
H29 H 0.833751 0.548719 0.425522 0.102 Uiso 1 1 calc R . . . .
C30 C 0.7551(3) 0.51606(14) 0.5237(2) 0.0840(9) Uani 1 1 d . . . . .
H30 H 0.791838 0.541028 0.576523 0.101 Uiso 1 1 calc R . . . .
C31 C 0.6223(3) 0.44635(15) 0.59319(17) 0.0781(8) Uani 1 1 d . . . . .
H31A H 0.525586 0.438493 0.568527 0.117 Uiso 1 1 calc GR . . . .
H31B H 0.640852 0.476257 0.642856 0.117 Uiso 1 1 calc GR . . . .
H31C H 0.670160 0.409540 0.618597 0.117 Uiso 1 1 calc GR . . . .
C32 C 0.20144(19) 0.44421(8) 0.20415(13) 0.0408(4) Uani 1 1 d . . . . .
H32 H 0.153655 0.413484 0.222300 0.049 Uiso 1 1 calc R . . . .
C33 C 0.14162(15) 0.50059(9) 0.18228(13) 0.0408(4) Uani 1 1 d D . . . .
C34 C -0.00968(16) 0.51218(11) 0.18347(16) 0.0526(5) Uani 1 1 d D . . . .
C35 C -0.0101(3) 0.56395(14) 0.2527(2) 0.0784(8) Uani 1 1 d . . . . .
H35A H 0.048543 0.553488 0.315772 0.118 Uiso 1 1 calc GR . . . .
H35B H -0.101727 0.570210 0.252999 0.118 Uiso 1 1 calc GR . . . .
H35C H 0.022625 0.600484 0.232422 0.118 Uiso 1 1 calc GR . . . .
C36 C -0.1006(2) 0.52688(15) 0.08185(19) 0.0741(8) Uani 1 1 d . . . . .
H36A H -0.067651 0.562933 0.060469 0.111 Uiso 1 1 calc GR . . . .
H36B H -0.193009 0.533273 0.080535 0.111 Uiso 1 1 calc GR . . . .
H36C H -0.098575 0.493674 0.040541 0.111 Uiso 1 1 calc GR . . . .
C37 C -0.0661(2) 0.45603(13) 0.2161(2) 0.0686(7) Uani 1 1 d . . . . .
H37A H -0.065650 0.422735 0.174592 0.103 Uiso 1 1 calc GR . . . .
H37B H -0.158319 0.463652 0.214256 0.103 Uiso 1 1 calc GR . . . .
H37C H -0.010197 0.446149 0.280190 0.103 Uiso 1 1 calc GR . . . .
C38 C 0.21505(19) 0.54627(8) 0.15620(14) 0.0420(4) Uani 1 1 d . . . . .
O3 O 0.15615(17) 0.60288(7) 0.13531(14) 0.0680(5) Uani 1 1 d . . . . .
H3 H 0.099910 0.602737 0.081252 0.102 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.435(2) . ?
O1 C22 1.375(2) . ?
O2 C27 1.221(2) . ?
N1 C28 1.361(3) . ?
N1 C30 1.353(3) . ?
N1 C31 1.466(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(4) . ?
C1 C23 1.388(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.428(3) . ?
C3 C4 1.405(3) . ?
C3 C25 1.416(3) . ?
C4 C5 1.429(3) . ?
C4 C24 1.408(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.360(3) . ?
C6 C7 1.506(3) . ?
C6 C26 1.410(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.539(2) . ?
C8 H8 0.9800 . ?
C8 C9 1.536(3) . ?
C8 C27 1.519(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.519(2) . ?
C9 C17 1.523(2) . ?
C10 C11 1.388(2) . ?
C10 C32 1.385(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(2) . ?
C12 C13 1.556(2) . ?
C12 C38 1.401(3) . ?
C13 C14 1.533(3) . ?
C13 C15 1.531(3) . ?
C13 C16 1.532(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.389(3) . ?
C17 C22 1.402(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.350(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.359(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.447(3) . ?
C28 N2 1.344(3) . ?
N2 C29 1.362(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.349(4) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.378(3) . ?
C33 C34 1.5926(10) . ?
C33 C38 1.392(3) . ?
C34 C35 1.537(3) . ?
C34 C36 1.524(3) . ?
C34 C37 1.516(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O3 1.378(2) . ?
O3 H3 0.8200 . ?

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
C22 O1 C7 116.21(14) . . ?
C28 N1 C31 127.8(2) . . ?
C30 N1 C28 106.8(2) . . ?
C30 N1 C31 125.2(2) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C23 120.5(3) . . ?
C23 C1 H1 119.8 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 C25 118.5(2) . . ?
C25 C3 C2 123.0(2) . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 C24 119.2(2) . . ?
C24 C4 C5 122.4(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 119.62(18) . . ?
C5 C6 C26 118.7(2) . . ?
C26 C6 C7 121.47(18) . . ?
O1 C7 C6 108.65(15) . . ?
O1 C7 H7 108.5 . . ?
O1 C7 C8 110.14(15) . . ?
C6 C7 H7 108.5 . . ?
C6 C7 C8 112.52(16) . . ?
C8 C7 H7 108.5 . . ?
C7 C8 H8 110.0 . . ?
C9 C8 C7 109.14(14) . . ?
C9 C8 H8 110.0 . . ?
C27 C8 C7 108.20(15) . . ?
C27 C8 H8 110.0 . . ?
C27 C8 C9 109.61(15) . . ?
C8 C9 H9 106.8 . . ?
C10 C9 C8 113.03(14) . . ?
C10 C9 H9 106.8 . . ?
C10 C9 C17 113.93(15) . . ?
C17 C9 C8 109.13(15) . . ?
C17 C9 H9 106.8 . . ?
C11 C10 C9 121.38(16) . . ?
C32 C10 C9 120.37(16) . . ?
C32 C10 C11 118.25(16) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.26(16) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 120.35(16) . . ?
C11 C12 C38 117.21(16) . . ?
C38 C12 C13 122.44(16) . . ?
C14 C13 C12 111.03(18) . . ?
C15 C13 C12 110.77(16) . . ?
C15 C13 C14 107.1(2) . . ?
C15 C13 C16 106.3(2) . . ?
C16 C13 C12 110.14(18) . . ?
C16 C13 C14 111.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C9 121.67(17) . . ?
C18 C17 C22 117.66(17) . . ?
C22 C17 C9 120.58(17) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.1(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
O1 C22 C17 123.13(16) . . ?
O1 C22 C21 116.22(18) . . ?
C21 C22 C17 120.64(19) . . ?
C1 C23 H23 119.6 . . ?
C24 C23 C1 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C4 C24 H24 119.6 . . ?
C23 C24 C4 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C3 C25 H25 119.3 . . ?
C26 C25 C3 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C6 C26 H26 119.6 . . ?
C25 C26 C6 120.9(2) . . ?
C25 C26 H26 119.6 . . ?
O2 C27 C8 120.27(18) . . ?
O2 C27 C28 121.61(18) . . ?
C28 C27 C8 118.12(17) . . ?
N1 C28 C27 125.0(2) . . ?
N2 C28 N1 111.08(19) . . ?
N2 C28 C27 123.77(19) . . ?
C28 N2 C29 104.2(2) . . ?
N2 C29 H29 124.4 . . ?
C30 C29 N2 111.2(3) . . ?
C30 C29 H29 124.4 . . ?
N1 C30 H30 126.7 . . ?
C29 C30 N1 106.7(2) . . ?
C29 C30 H30 126.7 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C32 H32 119.0 . . ?
C33 C32 C10 122.04(16) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 120.54(16) . . ?
C32 C33 C38 118.29(14) . . ?
C38 C33 C34 121.14(16) . . ?
C35 C34 C33 110.40(18) . . ?
C36 C34 C33 107.94(16) . . ?
C36 C34 C35 111.5(2) . . ?
C37 C34 C33 110.97(17) . . ?
C37 C34 C35 107.7(2) . . ?
C37 C34 C36 108.3(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 C12 121.93(16) . . ?
O3 C38 C12 119.63(17) . . ?
O3 C38 C33 118.43(16) . . ?
C38 O3 H3 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 C7 C8 C9 63.73(19) . . . . ?
O1 C7 C8 C27 -177.06(15) . . . . ?
O2 C27 C28 N1 7.1(3) . . . . ?
O2 C27 C28 N2 -168.9(2) . . . . ?
N1 C28 N2 C29 -0.2(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C25 -179.7(3) . . . . ?
C1 C23 C24 C4 0.4(5) . . . . ?
C2 C1 C23 C24 -0.2(5) . . . . ?
C2 C3 C4 C5 179.3(2) . . . . ?
C2 C3 C4 C24 0.2(4) . . . . ?
C2 C3 C25 C26 -178.5(2) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C24 C23 -0.4(5) . . . . ?
C3 C25 C26 C6 -0.9(4) . . . . ?
C4 C3 C25 C26 1.9(4) . . . . ?
C4 C5 C6 C7 -173.71(19) . . . . ?
C4 C5 C6 C26 1.8(3) . . . . ?
C5 C4 C24 C23 -179.4(3) . . . . ?
C5 C6 C7 O1 -128.70(19) . . . . ?
C5 C6 C7 C8 109.1(2) . . . . ?
C5 C6 C26 C25 -1.0(3) . . . . ?
C6 C7 C8 C9 -174.88(15) . . . . ?
C6 C7 C8 C27 -55.7(2) . . . . ?
C7 O1 C22 C17 19.9(3) . . . . ?
C7 O1 C22 C21 -161.46(17) . . . . ?
C7 C6 C26 C25 174.5(2) . . . . ?
C7 C8 C9 C10 -176.96(15) . . . . ?
C7 C8 C9 C17 -49.08(19) . . . . ?
C7 C8 C27 O2 -67.3(2) . . . . ?
C7 C8 C27 C28 112.66(19) . . . . ?
C8 C9 C10 C11 46.8(2) . . . . ?
C8 C9 C10 C32 -133.20(17) . . . . ?
C8 C9 C17 C18 -160.97(18) . . . . ?
C8 C9 C17 C22 22.6(2) . . . . ?
C8 C27 C28 N1 -172.9(2) . . . . ?
C8 C27 C28 N2 11.2(3) . . . . ?
C9 C8 C27 O2 51.6(2) . . . . ?
C9 C8 C27 C28 -128.42(18) . . . . ?
C9 C10 C11 C12 -179.15(17) . . . . ?
C9 C10 C32 C33 -179.66(17) . . . . ?
C9 C17 C18 C19 -176.1(2) . . . . ?
C9 C17 C22 O1 -6.9(3) . . . . ?
C9 C17 C22 C21 174.55(18) . . . . ?
C10 C9 C17 C18 -33.6(2) . . . . ?
C10 C9 C17 C22 149.94(17) . . . . ?
C10 C11 C12 C13 177.86(18) . . . . ?
C10 C11 C12 C38 -1.6(3) . . . . ?
C10 C32 C33 C34 177.24(17) . . . . ?
C10 C32 C33 C38 -0.7(3) . . . . ?
C11 C10 C32 C33 0.3(3) . . . . ?
C11 C12 C13 C14 118.2(2) . . . . ?
C11 C12 C13 C15 -0.6(3) . . . . ?
C11 C12 C13 C16 -117.9(2) . . . . ?
C11 C12 C38 C33 1.3(3) . . . . ?
C11 C12 C38 O3 -179.61(18) . . . . ?
C13 C12 C38 C33 -178.21(19) . . . . ?
C13 C12 C38 O3 0.9(3) . . . . ?
C17 C9 C10 C11 -78.5(2) . . . . ?
C17 C9 C10 C32 101.5(2) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
C18 C17 C22 O1 176.54(18) . . . . ?
C18 C17 C22 C21 -2.1(3) . . . . ?
C18 C19 C20 C21 -1.8(4) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 O1 -176.93(19) . . . . ?
C20 C21 C22 C17 1.8(3) . . . . ?
C22 O1 C7 C6 -171.57(15) . . . . ?
C22 O1 C7 C8 -47.9(2) . . . . ?
C22 C17 C18 C19 0.4(3) . . . . ?
C23 C1 C2 C3 0.1(5) . . . . ?
C24 C4 C5 C6 178.2(2) . . . . ?
C25 C3 C4 C5 -1.1(3) . . . . ?
C25 C3 C4 C24 179.9(2) . . . . ?
C26 C6 C7 O1 55.9(2) . . . . ?
C26 C6 C7 C8 -66.3(2) . . . . ?
C27 C8 C9 C10 64.70(19) . . . . ?
C27 C8 C9 C17 -167.42(14) . . . . ?
C27 C28 N2 C29 176.3(2) . . . . ?
C28 N1 C30 C29 0.2(3) . . . . ?
C28 N2 C29 C30 0.3(4) . . . . ?
N2 C29 C30 N1 -0.3(4) . . . . ?
C30 N1 C28 C27 -176.4(2) . . . . ?
C30 N1 C28 N2 0.0(3) . . . . ?
C31 N1 C28 C27 7.4(4) . . . . ?
C31 N1 C28 N2 -176.2(2) . . . . ?
C31 N1 C30 C29 176.5(3) . . . . ?
C32 C10 C11 C12 0.9(3) . . . . ?
C32 C33 C34 C35 122.7(2) . . . . ?
C32 C33 C34 C36 -115.2(2) . . . . ?
C32 C33 C34 C37 3.3(3) . . . . ?
C32 C33 C38 C12 -0.2(3) . . . . ?
C32 C33 C38 O3 -179.30(18) . . . . ?
C34 C33 C38 C12 -178.05(18) . . . . ?
C34 C33 C38 O3 2.8(3) . . . . ?
C38 C12 C13 C14 -62.3(3) . . . . ?
C38 C12 C13 C15 178.8(2) . . . . ?
C38 C12 C13 C16 61.6(3) . . . . ?
C38 C33 C34 C35 -59.5(3) . . . . ?
C38 C33 C34 C36 62.6(3) . . . . ?
C38 C33 C34 C37 -178.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EA:PE = 1:3'
