# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2295387'
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Akutagawa'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-03-09 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_shelxl              
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Due to weak reflection intensity at high angles
;
_vrf_PLAT020_shelxl              
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.206 Report
RESPONSE: Due to weak reflection intensity at high angles
;
_vrf_PLAT026_shelxl              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        31% Check
RESPONSE: Due to weak reflection intensity at high angles
;
_vrf_PLAT430_shelxl              
;
PROBLEM: Short Inter D...A Contact  O2       ..N6       .       2.78 Ang.
RESPONSE: For the formation of intermolecular amide hydrogen bonds
;
# Added during the CSD deposition process: Saturday 09 March 2024 06:14 AM
# end Validation Reply Form

_audit_creation_date             2024-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C14-TPTC
_chemical_formula_moiety         'C41 H50 N3 O3'
_chemical_formula_sum            'C41 H50 N3 O3'
_chemical_formula_weight         632.84
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   15.8016(13)
_cell_length_b                   16.2173(13)
_cell_length_c                   14.3055(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.628(7)
_cell_angle_gamma                90
_cell_volume                     3603.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.70
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.572
_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            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1376
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2064
_diffrn_reflns_av_unetI/netI     0.2361
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38467
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.195
_diffrn_reflns_theta_min         3.941
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1981
_reflns_number_total             6489
_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       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2574
_refine_ls_R_factor_gt           0.1073
_refine_ls_restrained_S_all      0.887
_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)+(0.1357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.3206
_refine_special_detail           
;
1.a Ternary CH refined with riding coordinates:
 C12(H12), C21(H21)
1.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B)
1.c Me refined with riding coordinates:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C)
1.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C17(H17), C19(H19), C20(H20), C27(H27), C30(H30),
 C34(H34), C35(H35)
;
_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 0.4667(3) 0.9093(2) 0.7922(3) 0.0583(12) Uani 1 1 d . . . . .
O2 O 0.4111(3) 0.8560(3) 0.4398(3) 0.0716(14) Uani 1 1 d . . . . .
O3 O 0.4917(3) 0.6550(3) 0.6380(3) 0.0716(14) Uani 1 1 d . . . . .
N4 N 0.4903(3) 0.8779(3) 0.9514(4) 0.0557(15) Uani 1 1 d . . . . .
N5 N 0.4473(3) 0.9031(3) 0.5931(4) 0.0554(15) Uani 1 1 d . . . . .
N6 N 0.5111(3) 0.6433(3) 0.7988(4) 0.0568(15) Uani 1 1 d . . . . .
C7 C 0.2998(4) 0.8166(4) 0.7812(5) 0.0506(17) Uani 1 1 d . . . . .
C8 C 0.1881(4) 0.8009(4) 0.6054(5) 0.0520(17) Uani 1 1 d . . . . .
C9 C 0.4400(5) 0.8827(4) 0.8648(5) 0.0589(19) Uani 1 1 d . . . . .
C10 C 0.3922(5) 0.8696(4) 0.5193(6) 0.0603(19) Uani 1 1 d . . . . .
C11 C 0.3062(4) 0.8798(4) 0.9335(5) 0.0570(18) Uani 1 1 d . . . . .
H11 H 0.338381 0.906691 0.987593 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3336(4) 0.7803(4) 0.6960(4) 0.0547(18) Uani 1 1 d . . . . .
H12 H 0.396088 0.791111 0.697286 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4630(4) 0.6405(4) 0.7116(5) 0.0544(18) Uani 1 1 d . . . . .
C14 C 0.3692(4) 0.6239(4) 0.7058(4) 0.0535(17) Uani 1 1 d . . . . .
C15 C 0.2367(5) 0.8793(4) 0.4547(5) 0.0642(19) Uani 1 1 d . . . . .
H15 H 0.253749 0.903720 0.400705 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2744(4) 0.8151(4) 0.6088(5) 0.0515(17) Uani 1 1 d . . . . .
C17 C 0.1741(4) 0.8240(4) 0.8532(5) 0.0608(19) Uani 1 1 d . . . . .
H17 H 0.114761 0.812402 0.850156 0.073 Uiso 1 1 calc R U . . .
C18 C 0.2142(5) 0.8011(4) 0.7803(5) 0.0553(18) Uani 1 1 d . . . . .
C19 C 0.2213(5) 0.8645(4) 0.9323(5) 0.0600(18) Uani 1 1 d . . . . .
H19 H 0.194753 0.880939 0.983772 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2508(5) 0.5293(4) 0.7029(4) 0.0619(19) Uani 1 1 d . . . . .
H20 H 0.230179 0.474326 0.703712 0.074 Uiso 1 1 calc R U . . .
C21 C 0.1711(4) 0.7521(4) 0.6921(4) 0.0543(17) Uani 1 1 d . . . . .
H21 H 0.108555 0.741450 0.690696 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6025(4) 0.6600(4) 0.8133(5) 0.0608(19) Uani 1 1 d . . . . .
H22A H 0.620085 0.686981 0.875920 0.073 Uiso 1 1 calc R U . . .
H22B H 0.613284 0.699514 0.764030 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3107(4) 0.6878(4) 0.6984(4) 0.0535(17) Uani 1 1 d . . . . .
C24 C 0.5352(4) 0.9204(4) 0.5834(5) 0.0594(18) Uani 1 1 d . . . . .
H24A H 0.552876 0.973609 0.614947 0.071 Uiso 1 1 calc R U . . .
H24B H 0.537140 0.926753 0.514998 0.071 Uiso 1 1 calc R U . . .
C25 C 0.2234(4) 0.6742(4) 0.6943(4) 0.0539(17) Uani 1 1 d . . . . .
C26 C 0.3011(4) 0.8549(4) 0.5313(5) 0.0593(19) Uani 1 1 d . . . . .
C27 C 0.1506(5) 0.8695(4) 0.4543(5) 0.0607(19) Uani 1 1 d . . . . .
H27 H 0.108637 0.890683 0.403874 0.073 Uiso 1 1 calc R U . . .
C28 C 0.3487(4) 0.8581(4) 0.8597(5) 0.0553(18) Uani 1 1 d . . . . .
C29 C 0.5750(4) 0.9159(4) 0.9701(5) 0.0633(19) Uani 1 1 d . . . . .
H29A H 0.585713 0.936828 1.036214 0.076 Uiso 1 1 calc R U . . .
H29B H 0.573804 0.964216 0.927526 0.076 Uiso 1 1 calc R U . . .
C30 C 0.1929(4) 0.5936(4) 0.6962(4) 0.0580(18) Uani 1 1 d . . . . .
H30 H 0.133258 0.583195 0.692885 0.070 Uiso 1 1 calc R U . . .
C31 C 0.5995(4) 0.8552(4) 0.6247(4) 0.0557(17) Uani 1 1 d . . . . .
H31A H 0.580143 0.801092 0.596674 0.067 Uiso 1 1 calc R U . . .
H31B H 0.601436 0.851768 0.694182 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6892(4) 0.8732(4) 0.6063(5) 0.0631(19) Uani 1 1 d . . . . .
H32A H 0.703756 0.931243 0.623566 0.076 Uiso 1 1 calc R U . . .
H32B H 0.688878 0.867043 0.537374 0.076 Uiso 1 1 calc R U . . .
C33 C 0.7360(4) 0.9009(4) 0.9993(5) 0.0652(19) Uani 1 1 d . . . . .
H33A H 0.736040 0.958503 0.976471 0.078 Uiso 1 1 calc R U . . .
H33B H 0.741194 0.902922 1.069286 0.078 Uiso 1 1 calc R U . . .
C34 C 0.3374(5) 0.5426(4) 0.7083(4) 0.065(2) Uani 1 1 d . . . . .
H34 H 0.375872 0.497101 0.713812 0.079 Uiso 1 1 calc R U . . .
C35 C 0.1264(4) 0.8272(4) 0.5306(5) 0.0619(19) Uani 1 1 d . . . . .
H35 H 0.067264 0.816632 0.530677 0.074 Uiso 1 1 calc R U . . .
C36 C 0.6495(4) 0.8629(4) 0.9578(5) 0.0650(19) Uani 1 1 d . . . . .
H36A H 0.646922 0.852648 0.889168 0.078 Uiso 1 1 calc R U . . .
H36B H 0.644367 0.809048 0.988890 0.078 Uiso 1 1 calc R U . . .
C37 C 0.7593(4) 0.8179(4) 0.6606(5) 0.071(2) Uani 1 1 d . . . . .
H37A H 0.755137 0.818862 0.728831 0.086 Uiso 1 1 calc R U . . .
H37B H 0.748522 0.760560 0.637747 0.086 Uiso 1 1 calc R U . . .
C38 C 0.6583(4) 0.5849(4) 0.8096(5) 0.071(2) Uani 1 1 d . . . . .
H38A H 0.640475 0.557188 0.747483 0.085 Uiso 1 1 calc R U . . .
H38B H 0.649006 0.545806 0.859911 0.085 Uiso 1 1 calc R U . . .
C39 C 0.7532(4) 0.6055(4) 0.8231(5) 0.068(2) Uani 1 1 d . . . . .
H39A H 0.761182 0.648436 0.776279 0.082 Uiso 1 1 calc R U . . .
H39B H 0.771420 0.629441 0.887298 0.082 Uiso 1 1 calc R U . . .
C40 C 0.8117(4) 0.5341(4) 0.8125(5) 0.080(2) Uani 1 1 d . . . . .
H40A H 0.802927 0.490678 0.858456 0.096 Uiso 1 1 calc R U . . .
H40B H 0.794236 0.510813 0.747840 0.096 Uiso 1 1 calc R U . . .
C41 C 0.8146(4) 0.8586(4) 0.9772(5) 0.074(2) Uani 1 1 d . . . . .
H41A H 0.807676 0.852037 0.907438 0.089 Uiso 1 1 calc R U . . .
H41B H 0.818276 0.802784 1.005602 0.089 Uiso 1 1 calc R U . . .
C42 C 0.8984(4) 0.9032(4) 1.0128(5) 0.080(2) Uani 1 1 d . . . . .
H42A H 0.892887 0.960390 0.988226 0.096 Uiso 1 1 calc R U . . .
H42B H 0.907060 0.906300 1.083007 0.096 Uiso 1 1 calc R U . . .
C43 C 0.8481(5) 0.8414(5) 0.6514(6) 0.085(2) Uani 1 1 d . . . . .
H43A H 0.859131 0.898544 0.674775 0.102 Uiso 1 1 calc R U . . .
H43B H 0.852245 0.840771 0.583183 0.102 Uiso 1 1 calc R U . . .
C44 C 0.9054(5) 0.5544(5) 0.8276(7) 0.112(3) Uani 1 1 d . . . . .
H44A H 0.913077 0.602470 0.787382 0.135 Uiso 1 1 calc R U . . .
H44B H 0.924253 0.571226 0.894732 0.135 Uiso 1 1 calc R U . . .
C45 C 0.9627(5) 0.4877(5) 0.8066(6) 0.110(3) Uani 1 1 d . . . . .
H45A H 1.022434 0.507209 0.818756 0.132 Uiso 1 1 calc R U . . .
H45B H 0.957491 0.440083 0.847394 0.132 Uiso 1 1 calc R U . . .
H45C H 0.946283 0.471418 0.739732 0.132 Uiso 1 1 calc R U . . .
C46 C 0.9777(5) 0.8655(5) 0.9860(6) 0.111(3) Uani 1 1 d . . . . .
H46A H 1.028171 0.898941 1.012406 0.133 Uiso 1 1 calc R U . . .
H46B H 0.985439 0.809419 1.011641 0.133 Uiso 1 1 calc R U . . .
H46C H 0.971225 0.863669 0.916581 0.133 Uiso 1 1 calc R U . . .
C47 C 0.9177(5) 0.7855(5) 0.7053(6) 0.105(3) Uani 1 1 d . . . . .
H47A H 0.974311 0.804730 0.695921 0.126 Uiso 1 1 calc R U . . .
H47B H 0.915253 0.786769 0.773272 0.126 Uiso 1 1 calc R U . . .
H47C H 0.908357 0.728915 0.681551 0.126 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 1.266(7) . ?
O2 C10 1.248(7) . ?
O3 C13 1.243(7) . ?
N4 C9 1.345(7) . ?
N4 C29 1.453(7) . ?
N5 C10 1.352(8) . ?
N5 C24 1.449(7) . ?
N6 C13 1.337(7) . ?
N6 C22 1.445(7) . ?
C7 C12 1.536(8) . ?
C7 C18 1.374(8) . ?
C7 C28 1.410(8) . ?
C8 C16 1.375(8) . ?
C8 C21 1.537(8) . ?
C8 C35 1.376(8) . ?
C9 C28 1.486(9) . ?
C10 C26 1.499(9) . ?
C11 H11 0.9500 . ?
C11 C19 1.362(8) . ?
C11 C28 1.397(8) . ?
C12 H12 1.0000 . ?
C12 C16 1.523(8) . ?
C12 C23 1.544(8) . ?
C13 C14 1.494(8) . ?
C14 C23 1.380(8) . ?
C14 C34 1.415(8) . ?
C15 H15 0.9500 . ?
C15 C26 1.408(8) . ?
C15 C27 1.368(8) . ?
C16 C26 1.413(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(8) . ?
C17 C19 1.399(8) . ?
C18 C21 1.539(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C30 1.378(8) . ?
C20 C34 1.373(8) . ?
C21 H21 1.0000 . ?
C21 C25 1.508(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C38 1.510(8) . ?
C23 C25 1.387(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C31 1.508(7) . ?
C25 C30 1.395(8) . ?
C27 H27 0.9500 . ?
C27 C35 1.401(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C36 1.493(8) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.518(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C37 1.522(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C36 1.517(8) . ?
C33 C41 1.503(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C43 1.483(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.513(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.506(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C44 1.494(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.512(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C46 1.506(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C47 1.521(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.477(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C9 N4 C29 120.8(6) . . ?
C10 N5 C24 119.6(6) . . ?
C13 N6 C22 121.3(6) . . ?
C18 C7 C12 114.0(6) . . ?
C18 C7 C28 119.3(6) . . ?
C28 C7 C12 126.5(6) . . ?
C16 C8 C21 112.1(6) . . ?
C16 C8 C35 122.2(7) . . ?
C35 C8 C21 125.7(6) . . ?
O1 C9 N4 123.1(7) . . ?
O1 C9 C28 121.2(7) . . ?
N4 C9 C28 115.6(6) . . ?
O2 C10 N5 123.6(7) . . ?
O2 C10 C26 118.2(7) . . ?
N5 C10 C26 117.9(6) . . ?
C19 C11 H11 118.2 . . ?
C19 C11 C28 123.7(7) . . ?
C28 C11 H11 118.2 . . ?
C7 C12 H12 113.9 . . ?
C7 C12 C23 103.8(5) . . ?
C16 C12 C7 104.9(5) . . ?
C16 C12 H12 113.9 . . ?
C16 C12 C23 105.5(5) . . ?
C23 C12 H12 113.9 . . ?
O3 C13 N6 123.5(7) . . ?
O3 C13 C14 120.0(6) . . ?
N6 C13 C14 116.4(6) . . ?
C23 C14 C13 120.8(6) . . ?
C23 C14 C34 117.7(6) . . ?
C34 C14 C13 121.4(6) . . ?
C26 C15 H15 118.5 . . ?
C27 C15 H15 118.5 . . ?
C27 C15 C26 123.1(7) . . ?
C8 C16 C12 115.0(6) . . ?
C8 C16 C26 119.0(6) . . ?
C26 C16 C12 125.8(6) . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C19 119.5(7) . . ?
C19 C17 H17 120.2 . . ?
C7 C18 C21 112.9(6) . . ?
C17 C18 C7 122.4(7) . . ?
C17 C18 C21 124.7(7) . . ?
C11 C19 C17 118.2(7) . . ?
C11 C19 H19 120.9 . . ?
C17 C19 H19 120.9 . . ?
C30 C20 H20 119.1 . . ?
C34 C20 H20 119.1 . . ?
C34 C20 C30 121.8(6) . . ?
C8 C21 C18 106.2(5) . . ?
C8 C21 H21 113.1 . . ?
C18 C21 H21 113.1 . . ?
C25 C21 C8 105.8(5) . . ?
C25 C21 C18 104.9(5) . . ?
C25 C21 H21 113.1 . . ?
N6 C22 H22A 108.6 . . ?
N6 C22 H22B 108.6 . . ?
N6 C22 C38 114.7(5) . . ?
H22A C22 H22B 107.6 . . ?
C38 C22 H22A 108.6 . . ?
C38 C22 H22B 108.6 . . ?
C14 C23 C12 125.1(6) . . ?
C14 C23 C25 122.0(6) . . ?
C25 C23 C12 112.9(6) . . ?
N5 C24 H24A 108.6 . . ?
N5 C24 H24B 108.6 . . ?
N5 C24 C31 114.5(5) . . ?
H24A C24 H24B 107.6 . . ?
C31 C24 H24A 108.6 . . ?
C31 C24 H24B 108.6 . . ?
C23 C25 C21 113.8(6) . . ?
C23 C25 C30 119.6(6) . . ?
C30 C25 C21 126.6(6) . . ?
C15 C26 C10 116.0(7) . . ?
C15 C26 C16 117.5(7) . . ?
C16 C26 C10 126.4(6) . . ?
C15 C27 H27 121.0 . . ?
C15 C27 C35 117.9(7) . . ?
C35 C27 H27 121.0 . . ?
C7 C28 C9 123.5(6) . . ?
C11 C28 C7 116.9(6) . . ?
C11 C28 C9 119.5(7) . . ?
N4 C29 H29A 108.1 . . ?
N4 C29 H29B 108.1 . . ?
N4 C29 C36 117.0(5) . . ?
H29A C29 H29B 107.3 . . ?
C36 C29 H29A 108.1 . . ?
C36 C29 H29B 108.1 . . ?
C20 C30 C25 118.8(6) . . ?
C20 C30 H30 120.6 . . ?
C25 C30 H30 120.6 . . ?
C24 C31 H31A 109.1 . . ?
C24 C31 H31B 109.1 . . ?
C24 C31 C32 112.4(5) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C31 C32 C37 114.4(6) . . ?
H32A C32 H32B 107.6 . . ?
C37 C32 H32A 108.6 . . ?
C37 C32 H32B 108.6 . . ?
H33A C33 H33B 107.3 . . ?
C36 C33 H33A 108.0 . . ?
C36 C33 H33B 108.0 . . ?
C41 C33 H33A 108.0 . . ?
C41 C33 H33B 108.0 . . ?
C41 C33 C36 117.0(6) . . ?
C14 C34 H34 120.0 . . ?
C20 C34 C14 120.0(6) . . ?
C20 C34 H34 120.0 . . ?
C8 C35 C27 120.1(7) . . ?
C8 C35 H35 120.0 . . ?
C27 C35 H35 120.0 . . ?
C29 C36 C33 113.2(6) . . ?
C29 C36 H36A 108.9 . . ?
C29 C36 H36B 108.9 . . ?
C33 C36 H36A 108.9 . . ?
C33 C36 H36B 108.9 . . ?
H36A C36 H36B 107.8 . . ?
C32 C37 H37A 108.6 . . ?
C32 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C43 C37 C32 114.5(6) . . ?
C43 C37 H37A 108.6 . . ?
C43 C37 H37B 108.6 . . ?
C22 C38 H38A 109.0 . . ?
C22 C38 H38B 109.0 . . ?
C22 C38 C39 112.9(6) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C38 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 C38 115.4(6) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C39 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C44 C40 C39 115.2(6) . . ?
C44 C40 H40A 108.5 . . ?
C44 C40 H40B 108.5 . . ?
C33 C41 H41A 108.6 . . ?
C33 C41 H41B 108.6 . . ?
C33 C41 C42 114.8(6) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C41 C42 H42A 108.3 . . ?
C41 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C46 C42 C41 116.0(6) . . ?
C46 C42 H42A 108.3 . . ?
C46 C42 H42B 108.3 . . ?
C37 C43 H43A 108.7 . . ?
C37 C43 H43B 108.7 . . ?
C37 C43 C47 114.1(7) . . ?
H43A C43 H43B 107.6 . . ?
C47 C43 H43A 108.7 . . ?
C47 C43 H43B 108.7 . . ?
C40 C44 H44A 108.3 . . ?
C40 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C45 C44 C40 116.0(7) . . ?
C45 C44 H44A 108.3 . . ?
C45 C44 H44B 108.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 C28 C7 38.3(9) . . . . ?
O1 C9 C28 C11 -138.5(6) . . . . ?
O2 C10 C26 C15 -40.1(8) . . . . ?
O2 C10 C26 C16 136.0(7) . . . . ?
O3 C13 C14 C23 -80.8(8) . . . . ?
O3 C13 C14 C34 99.6(7) . . . . ?
N4 C9 C28 C7 -144.3(6) . . . . ?
N4 C9 C28 C11 38.9(8) . . . . ?
N4 C29 C36 C33 -167.2(5) . . . . ?
N5 C10 C26 C15 134.7(6) . . . . ?
N5 C10 C26 C16 -49.1(9) . . . . ?
N5 C24 C31 C32 175.8(5) . . . . ?
N6 C13 C14 C23 95.7(7) . . . . ?
N6 C13 C14 C34 -84.0(7) . . . . ?
N6 C22 C38 C39 178.8(5) . . . . ?
C7 C12 C16 C8 -54.9(7) . . . . ?
C7 C12 C16 C26 129.2(6) . . . . ?
C7 C12 C23 C14 -121.6(6) . . . . ?
C7 C12 C23 C25 57.1(7) . . . . ?
C7 C18 C21 C8 -54.5(7) . . . . ?
C7 C18 C21 C25 57.2(7) . . . . ?
C8 C16 C26 C10 -175.0(6) . . . . ?
C8 C16 C26 C15 1.0(9) . . . . ?
C8 C21 C25 C23 57.1(7) . . . . ?
C8 C21 C25 C30 -125.5(7) . . . . ?
C9 N4 C29 C36 -92.8(7) . . . . ?
C10 N5 C24 C31 -98.0(7) . . . . ?
C12 C7 C18 C17 175.7(6) . . . . ?
C12 C7 C18 C21 -1.3(7) . . . . ?
C12 C7 C28 C9 8.6(10) . . . . ?
C12 C7 C28 C11 -174.5(6) . . . . ?
C12 C16 C26 C10 0.8(10) . . . . ?
C12 C16 C26 C15 176.9(5) . . . . ?
C12 C23 C25 C21 -2.1(8) . . . . ?
C12 C23 C25 C30 -179.8(5) . . . . ?
C13 N6 C22 C38 -86.9(7) . . . . ?
C13 C14 C23 C12 -0.5(10) . . . . ?
C13 C14 C23 C25 -179.1(6) . . . . ?
C13 C14 C34 C20 -180.0(6) . . . . ?
C14 C23 C25 C21 176.6(6) . . . . ?
C14 C23 C25 C30 -1.1(10) . . . . ?
C15 C27 C35 C8 3.5(9) . . . . ?
C16 C8 C21 C18 55.3(7) . . . . ?
C16 C8 C21 C25 -55.9(7) . . . . ?
C16 C8 C35 C27 0.4(10) . . . . ?
C16 C12 C23 C14 128.4(6) . . . . ?
C16 C12 C23 C25 -53.0(7) . . . . ?
C17 C18 C21 C8 128.5(6) . . . . ?
C17 C18 C21 C25 -119.7(7) . . . . ?
C18 C7 C12 C16 55.5(7) . . . . ?
C18 C7 C12 C23 -54.9(7) . . . . ?
C18 C7 C28 C9 -175.8(6) . . . . ?
C18 C7 C28 C11 1.1(9) . . . . ?
C18 C17 C19 C11 0.0(9) . . . . ?
C18 C21 C25 C23 -55.0(7) . . . . ?
C18 C21 C25 C30 122.4(7) . . . . ?
C19 C11 C28 C7 -1.3(9) . . . . ?
C19 C11 C28 C9 175.7(6) . . . . ?
C19 C17 C18 C7 -0.2(10) . . . . ?
C19 C17 C18 C21 176.5(6) . . . . ?
C21 C8 C16 C12 -0.1(7) . . . . ?
C21 C8 C16 C26 176.2(5) . . . . ?
C21 C8 C35 C27 -178.3(6) . . . . ?
C21 C25 C30 C20 -176.8(6) . . . . ?
C22 N6 C13 O3 -2.8(9) . . . . ?
C22 N6 C13 C14 -179.2(5) . . . . ?
C22 C38 C39 C40 -175.4(6) . . . . ?
C23 C12 C16 C8 54.4(7) . . . . ?
C23 C12 C16 C26 -121.6(6) . . . . ?
C23 C14 C34 C20 0.4(9) . . . . ?
C23 C25 C30 C20 0.5(9) . . . . ?
C24 N5 C10 O2 -3.7(9) . . . . ?
C24 N5 C10 C26 -178.3(5) . . . . ?
C24 C31 C32 C37 169.9(5) . . . . ?
C26 C15 C27 C35 -5.3(10) . . . . ?
C27 C15 C26 C10 179.5(6) . . . . ?
C27 C15 C26 C16 3.0(9) . . . . ?
C28 C7 C12 C16 -128.7(6) . . . . ?
C28 C7 C12 C23 120.8(6) . . . . ?
C28 C7 C18 C17 -0.3(9) . . . . ?
C28 C7 C18 C21 -177.4(5) . . . . ?
C28 C11 C19 C17 0.8(9) . . . . ?
C29 N4 C9 O1 10.2(9) . . . . ?
C29 N4 C9 C28 -167.1(5) . . . . ?
C30 C20 C34 C14 -0.9(10) . . . . ?
C31 C32 C37 C43 -173.3(6) . . . . ?
C32 C37 C43 C47 -179.6(6) . . . . ?
C33 C41 C42 C46 -176.0(6) . . . . ?
C34 C14 C23 C12 179.1(5) . . . . ?
C34 C14 C23 C25 0.6(10) . . . . ?
C34 C20 C30 C25 0.4(10) . . . . ?
C35 C8 C16 C12 -178.9(5) . . . . ?
C35 C8 C16 C26 -2.7(9) . . . . ?
C35 C8 C21 C18 -125.9(6) . . . . ?
C35 C8 C21 C25 122.9(6) . . . . ?
C36 C33 C41 C42 174.8(6) . . . . ?
C38 C39 C40 C44 -178.9(6) . . . . ?
C39 C40 C44 C45 -173.1(7) . . . . ?
C41 C33 C36 C29 -170.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
