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

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

data_c18_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2cl7nw
_database_code_depnum_ccdc_archive 'CCDC 2192278'
loop_
_audit_author_name
_audit_author_address
wushining
;Qilu University of Technology, Daxue Road, Changqing District, Jinan, Shandong, China
China
;
_audit_update_record             
;
2022-07-24 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C36 H52 N O'
_chemical_formula_sum            'C36 H52 I N O'
_chemical_formula_weight         641.68
_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'
I I -0.4742 1.8119 '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                   6.6992(12)
_cell_length_b                   7.6455(18)
_cell_length_c                   33.360(8)
_cell_angle_alpha                84.805(7)
_cell_angle_beta                 84.464(6)
_cell_angle_gamma                88.654(7)
_cell_volume                     1693.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3780
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.166
_cell_measurement_theta_min      3.046
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0851 before and 0.0540 after correction. The Ratio of minimum to maximum transmission is 0.8446. 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    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.687
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            19042
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.091
_diffrn_reflns_theta_min         2.463
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.687
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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                3687
_reflns_number_total             6852
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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 (Sheldrick, 2015)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6852
_refine_ls_number_restraints     581
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0873
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0958P)²+6.8493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2448
_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. Restrained distances
 C14-C16
 2.1 with sigma of 0.02
 C15-C12
 2 with sigma of 0.02
 C12-C15
 2.2 with sigma of 0.02
 C6-C5 = C4AA-C4 = C4AA-C3 = C3-C2 = C6-C2
 1.3 with sigma of 0.02
 C16-C13 \\sim C15-C13
 with sigma of 0.02
 C18-C19 \\sim C17-C19
 with sigma of 0.02
 C4AA-C4 \\sim C4AA-C3 \\sim C3-C2 \\sim C6-C2 \\sim C6-C5
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4AA) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Others
 Fixed Sof: C10(0.5) H10(0.5) H4(0.5) H12(0.5) H12A(0.5) C18(0.5) H18(0.5)
 H6B(0.5) H6A(0.5) O1(0.5) C15(0.5) H15(0.5) C9(0.5) H9(0.5) C8(0.5) H8(0.5)
 C17(0.5) H17(0.5) C16(0.5) H16(0.5) C7(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
 O2(0.5) C2(0.5) C3(0.5) H3(0.5) C4AA(0.5) H4AA(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C0AA(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C38(H38A,H38B), C27(H27A,H27B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C30(H30A,H30B), C32(H32A,H32B), C26(H26A,H26B),
 C29(H29A,H29B), C33(H33A,H33B), C31(H31A,H31B), C28(H28A,H28B), C24(H24A,H24B),
  C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B)
6.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C22(H22), C23(H23), C10(H10), C4(H4), C14(H14), C12(H12),
 C12(H12A), C18(H18), C6(H6B), C6(H6A), C15(H15), C9(H9), C8(H8), C17(H17),
 C16(H16), C3(H3), C4AA(H4AA)
6.c Fitted hexagon refined as free rotating group:
 C10(C5,C4,C14,C13,C12)
6.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C)
;
_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
I1 I -0.51318(9) 0.19253(8) 0.80321(2) 0.0820(3) Uani 1 1 d . U . . .
N1 N 0.1711(8) 0.6836(8) 0.78398(19) 0.0493(15) Uani 1 1 d . U . . .
C21 C 0.0996(12) 0.5375(11) 0.7971(3) 0.061(2) Uani 1 1 d . U . . .
H21 H 0.165046 0.429974 0.791228 0.073 Uiso 1 1 calc R . . . .
C25 C 0.3325(10) 0.5895(11) 0.7211(2) 0.0518(19) Uani 1 1 d . U . . .
H25A H 0.292688 0.465069 0.726463 0.062 Uiso 1 1 calc R . . . .
H25B H 0.234276 0.654614 0.704858 0.062 Uiso 1 1 calc R . . . .
C38 C 1.8325(11) 0.0659(11) 0.3672(2) 0.0542(19) Uani 1 1 d . U . . .
H38A H 1.935871 0.042886 0.386387 0.065 Uiso 1 1 calc R . . . .
H38B H 1.841074 0.190075 0.355878 0.065 Uiso 1 1 calc R . . . .
C27 C 0.5382(11) 0.4940(11) 0.6632(2) 0.055(2) Uani 1 1 d . U . . .
H27A H 0.519244 0.367247 0.671344 0.066 Uiso 1 1 calc R . . . .
H27B H 0.434564 0.535587 0.645174 0.066 Uiso 1 1 calc R . . . .
C34 C 1.3925(11) 0.2472(11) 0.4784(2) 0.0516(19) Uani 1 1 d . U . . .
H34A H 1.494921 0.220364 0.497688 0.062 Uiso 1 1 calc R . . . .
H34B H 1.403383 0.372106 0.467816 0.062 Uiso 1 1 calc R . . . .
C35 C 1.4226(11) 0.1214(11) 0.4421(2) 0.0539(19) Uani 1 1 d . U . . .
H35A H 1.412989 -0.003533 0.452732 0.065 Uiso 1 1 calc R . . . .
H35B H 1.319426 0.147507 0.422975 0.065 Uiso 1 1 calc R . . . .
C36 C 1.6132(11) 0.1570(11) 0.4231(2) 0.0541(19) Uani 1 1 d . U . . .
H36A H 1.716620 0.130312 0.442103 0.065 Uiso 1 1 calc R . . . .
H36B H 1.623145 0.282001 0.412465 0.065 Uiso 1 1 calc R . . . .
C30 C 0.9499(11) 0.4317(11) 0.5884(2) 0.0528(19) Uani 1 1 d . U . . .
H30A H 1.050949 0.403196 0.607904 0.063 Uiso 1 1 calc R . . . .
H30B H 0.963000 0.556558 0.577908 0.063 Uiso 1 1 calc R . . . .
C32 C 1.1709(11) 0.3388(11) 0.5336(2) 0.054(2) Uani 1 1 d . U . . .
H32A H 1.272194 0.310924 0.553087 0.065 Uiso 1 1 calc R . . . .
H32B H 1.183493 0.463632 0.523022 0.065 Uiso 1 1 calc R . . . .
C20 C -0.0648(13) 0.5430(13) 0.8186(3) 0.070(2) Uani 1 1 d . U . . .
H20 H -0.126093 0.435277 0.828922 0.084 Uiso 1 1 calc R . . . .
C26 C 0.5283(11) 0.6052(11) 0.7022(2) 0.057(2) Uani 1 1 d . U . . .
H26A H 0.626566 0.557729 0.720930 0.068 Uiso 1 1 calc R . . . .
H26B H 0.559070 0.729989 0.693928 0.068 Uiso 1 1 calc R . . . .
C29 C 0.7565(11) 0.3987(11) 0.6068(2) 0.0536(19) Uani 1 1 d . U . . .
H29A H 0.742623 0.273544 0.617055 0.064 Uiso 1 1 calc R . . . .
H29B H 0.655090 0.429037 0.587519 0.064 Uiso 1 1 calc R . . . .
C33 C 1.1999(11) 0.2126(11) 0.4974(2) 0.055(2) Uani 1 1 d . U . . .
H33A H 1.188910 0.087736 0.508056 0.066 Uiso 1 1 calc R . . . .
H33B H 1.097331 0.239438 0.478159 0.066 Uiso 1 1 calc R . . . .
C31 C 0.9790(11) 0.3057(11) 0.5520(2) 0.0533(19) Uani 1 1 d . U . . .
H31A H 0.966268 0.180771 0.562506 0.064 Uiso 1 1 calc R . . . .
H31B H 0.877669 0.333920 0.532545 0.064 Uiso 1 1 calc R . . . .
C28 C 0.7305(11) 0.5253(11) 0.6442(2) 0.055(2) Uani 1 1 d . U . . .
H28A H 0.832920 0.495323 0.663295 0.066 Uiso 1 1 calc R . . . .
H28B H 0.744397 0.650335 0.633844 0.066 Uiso 1 1 calc R . . . .
C24 C 0.3557(11) 0.6795(13) 0.7632(3) 0.063(2) Uani 1 1 d . U . . .
H24A H 0.450521 0.609714 0.779398 0.075 Uiso 1 1 calc R . . . .
H24B H 0.407648 0.800059 0.757045 0.075 Uiso 1 1 calc R . . . .
C37 C 1.6412(11) 0.0307(12) 0.3866(2) 0.057(2) Uani 1 1 d . U . . .
H37A H 1.631253 -0.094266 0.397207 0.068 Uiso 1 1 calc R . . . .
H37B H 1.537334 0.057210 0.367606 0.068 Uiso 1 1 calc R . . . .
C19 C -0.1581(12) 0.6940(15) 0.8276(3) 0.068(2) Uani 1 1 d D U . . .
C22 C 0.0806(13) 0.8349(12) 0.7907(3) 0.071(3) Uani 1 1 d . U . . .
H22 H 0.141576 0.940610 0.778884 0.086 Uiso 1 1 calc R . . . .
C39 C 1.8639(11) -0.0615(12) 0.3322(3) 0.061(2) Uani 1 1 d . U . . .
H39A H 1.854894 -0.185693 0.343485 0.073 Uiso 1 1 calc R . . . .
H39B H 1.760840 -0.038226 0.312930 0.073 Uiso 1 1 calc R . . . .
C40 C 2.0541(12) -0.0268(13) 0.3131(3) 0.068(2) Uani 1 1 d . U . . .
H40A H 2.156255 -0.043443 0.332698 0.082 Uiso 1 1 calc R . . . .
H40B H 2.060712 0.095443 0.300447 0.082 Uiso 1 1 calc R . . . .
C23 C -0.0844(13) 0.8438(14) 0.8123(3) 0.081(3) Uani 1 1 d . U . . .
H23 H -0.150136 0.952572 0.816948 0.097 Uiso 1 1 calc R . . . .
C41 C 2.0922(16) -0.1650(14) 0.2789(3) 0.085(3) Uani 1 1 d . U . . .
H41A H 1.987057 -0.149725 0.260359 0.128 Uiso 1 1 calc GR . . . .
H41B H 2.089170 -0.285144 0.291984 0.128 Uiso 1 1 calc GR . . . .
H41C H 2.223400 -0.143750 0.263773 0.128 Uiso 1 1 calc GR . . . .
C10 C -0.8625(14) 0.8852(10) 0.9213(3) 0.106(5) Uani 0.5 1 d . U P A -2
H10 H -0.922518 0.993099 0.928552 0.128 Uiso 0.5 1 calc R . P A -2
C5 C -0.9533(10) 0.7272(12) 0.9357(2) 0.089(3) Uani 1 1 d DG U . . .
C4 C -0.8655(11) 0.5693(10) 0.9251(2) 0.098(3) Uani 1 1 d DG U . . .
H4 H -0.927546 0.461293 0.934907 0.118 Uiso 0.5 1 calc R . P B -1
C14 C -0.6868(11) 0.5693(9) 0.9002(2) 0.099(3) Uani 1 1 d DG U . . .
H14 H -0.626750 0.461421 0.892948 0.119 Uiso 1 1 calc R . . . .
C13 C -0.5960(9) 0.7273(11) 0.8858(2) 0.092(3) Uani 1 1 d DG U . . .
C12 C -0.6838(13) 0.8852(9) 0.8964(3) 0.112(3) Uani 1 1 d DG U . . .
H12 H -0.621716 0.993227 0.886592 0.135 Uiso 0.5 1 calc R . P A -2
H12A H -0.624230 0.995323 0.887566 0.135 Uiso 0.5 1 calc R . P A -1
C18 C -0.322(3) 0.645(3) 0.8547(7) 0.065(5) Uani 0.5 1 d D U P C -2
H18 H -0.351472 0.529121 0.865986 0.078 Uiso 0.5 1 calc R . P C -2
C6 C -1.1197(15) 0.7271(17) 0.9589(3) 0.100(3) Uani 1 1 d D U . . .
H6B H -1.187207 0.630216 0.973704 0.120 Uiso 0.5 1 calc R . P D -1
H6A H -1.187987 0.820138 0.971828 0.120 Uiso 0.5 1 calc R . P E -2
O1 O -1.363(2) 0.995(2) 0.9782(4) 0.088(4) Uani 0.5 1 d . U P A -1
C15 C -0.432(2) 0.789(3) 0.8623(5) 0.071(4) Uani 0.5 1 d D U P C -2
H15 H -0.401967 0.907963 0.853179 0.085 Uiso 0.5 1 calc R . P C -2
C9 C -0.956(4) 1.063(3) 0.9143(8) 0.103(5) Uani 0.5 1 d . U P A -1
H9 H -0.890896 1.149245 0.895580 0.123 Uiso 0.5 1 calc R . P A -1
C8 C -1.125(4) 1.097(3) 0.9361(7) 0.094(4) Uani 0.5 1 d . U P A -1
H8 H -1.191972 1.207327 0.937419 0.113 Uiso 0.5 1 calc R . P A -1
C17 C -0.324(3) 0.751(3) 0.8511(7) 0.070(5) Uani 0.5 1 d D U P C -1
H17 H -0.346898 0.872306 0.854650 0.084 Uiso 0.5 1 calc R . P C -1
C16 C -0.428(2) 0.650(3) 0.8655(6) 0.079(5) Uani 0.5 1 d D U P C -1
H16 H -0.406826 0.526999 0.864392 0.095 Uiso 0.5 1 calc R . P C -1
C7 C -1.186(3) 0.939(3) 0.9566(7) 0.084(4) Uani 0.5 1 d . U P A -1
C1 C -1.447(3) 0.654(3) 0.9991(7) 0.091(6) Uani 0.5 1 d . U P A -2
H1A H -1.495994 0.735180 0.977719 0.136 Uiso 0.5 1 calc GR . P A -2
H1B H -1.344613 0.711734 1.012177 0.136 Uiso 0.5 1 calc GR . P A -2
H1C H -1.558474 0.619183 1.019212 0.136 Uiso 0.5 1 calc GR . P A -2
O2 O -1.360(2) 0.499(2) 0.9817(4) 0.090(4) Uani 0.5 1 d . U P A -2
C2 C -1.170(3) 0.550(2) 0.9596(7) 0.092(4) Uani 0.5 1 d D U P A -2
C3 C -1.121(3) 0.391(3) 0.9443(6) 0.096(4) Uani 0.5 1 d D U P A -2
H3 H -1.199800 0.288286 0.948823 0.116 Uiso 0.5 1 calc R . P A -2
C4AA C -0.942(3) 0.406(2) 0.9219(7) 0.105(5) Uani 0.5 1 d D U P A -2
H4AA H -0.879092 0.318567 0.906403 0.126 Uiso 0.5 1 calc R . P A -2
C11 C -1.441(3) 0.851(3) 0.9974(7) 0.088(6) Uani 0.5 1 d . U P A -1
H11A H -1.463724 0.767200 0.977750 0.133 Uiso 0.5 1 calc GR . P A -1
H11B H -1.568105 0.879034 1.012527 0.133 Uiso 0.5 1 calc GR . P A -1
H11C H -1.347341 0.798275 1.016141 0.133 Uiso 0.5 1 calc GR . P A -1
C0AA C -0.868(3) 0.872(4) 0.9212(9) 0.105(5) Uani 0.5 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C21 1.251(10) . ?
N1 C24 1.360(9) . ?
N1 C22 1.320(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.257(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.402(9) . ?
C25 C24 1.638(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.400(10) . ?
C38 C39 1.583(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.615(12) . ?
C27 C28 1.396(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.609(11) . ?
C34 C33 1.401(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.391(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.616(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.397(10) . ?
C30 C31 1.613(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.609(12) . ?
C32 C31 1.388(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.344(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.640(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C19 C23 1.300(14) . ?
C19 C18 1.389(17) . ?
C19 C17 1.383(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.264(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.389(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.621(14) . ?
C23 H23 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C5 1.3900 . ?
C10 C12 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.295(9) . ?
C5 C0AA 1.29(3) . ?
C4 H4 0.9500 . ?
C4 C14 1.3900 . ?
C4 C4AA 1.375(12) . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C13 C15 1.356(15) . ?
C13 C16 1.404(16) . ?
C12 H12 0.9500 . ?
C12 H12A 0.9500 . ?
C12 C0AA 1.42(3) . ?
C18 H18 0.9500 . ?
C18 C15 1.34(3) . ?
C6 H6B 0.9500 . ?
C6 H6A 0.9500 . ?
C6 C7 1.66(3) . ?
C6 C2 1.399(12) . ?
O1 C7 1.41(3) . ?
O1 C11 1.32(2) . ?
C15 H15 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.32(3) . ?
C9 C0AA 1.57(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.38(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.10(3) . ?
C16 H16 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O2 1.45(2) . ?
O2 C2 1.45(2) . ?
C2 C3 1.380(12) . ?
C3 H3 0.9500 . ?
C3 C4AA 1.352(12) . ?
C4AA H4AA 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
C21 N1 C24 115.8(7) . . ?
C21 N1 C22 123.6(7) . . ?
C22 N1 C24 120.6(7) . . ?
N1 C21 H21 122.3 . . ?
N1 C21 C20 115.3(9) . . ?
C20 C21 H21 122.3 . . ?
H25A C25 H25B 109.4 . . ?
C26 C25 H25A 111.6 . . ?
C26 C25 H25B 111.6 . . ?
C26 C25 C24 100.8(6) . . ?
C24 C25 H25A 111.6 . . ?
C24 C25 H25B 111.6 . . ?
H38A C38 H38B 108.7 . . ?
C37 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
C37 C38 C39 105.8(7) . . ?
C39 C38 H38A 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H27A C27 H27B 109.0 . . ?
C26 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
C28 C27 C26 103.8(6) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
C33 C34 C35 105.6(6) . . ?
C34 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 C34 105.6(6) . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
C35 C36 H36A 110.7 . . ?
C35 C36 H36B 110.7 . . ?
C35 C36 C37 105.1(6) . . ?
H36A C36 H36B 108.8 . . ?
C37 C36 H36A 110.7 . . ?
C37 C36 H36B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C29 C30 C31 105.2(6) . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C31 C32 C33 105.1(6) . . ?
C21 C20 H20 118.4 . . ?
C21 C20 C19 123.1(9) . . ?
C19 C20 H20 118.4 . . ?
C25 C26 C27 106.6(7) . . ?
C25 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
C27 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C30 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
C30 C29 C28 104.6(6) . . ?
H29A C29 H29B 108.9 . . ?
C28 C29 H29A 110.8 . . ?
C28 C29 H29B 110.8 . . ?
C34 C33 C32 105.3(6) . . ?
C34 C33 H33A 110.7 . . ?
C34 C33 H33B 110.7 . . ?
C32 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C30 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
C32 C31 C30 105.2(6) . . ?
C32 C31 H31A 110.7 . . ?
C32 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
C27 C28 C29 105.7(7) . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
C29 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
N1 C24 C25 107.6(7) . . ?
N1 C24 H24A 110.2 . . ?
N1 C24 H24B 110.2 . . ?
C25 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C38 C37 C36 105.5(7) . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C36 C37 H37A 110.6 . . ?
C36 C37 H37B 110.6 . . ?
H37A C37 H37B 108.8 . . ?
C20 C19 C18 105.6(13) . . ?
C20 C19 C17 139.6(14) . . ?
C23 C19 C20 120.2(9) . . ?
C23 C19 C18 134.1(13) . . ?
C23 C19 C17 100.2(14) . . ?
N1 C22 H22 118.9 . . ?
C23 C22 N1 122.3(9) . . ?
C23 C22 H22 118.9 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 C38 105.8(7) . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
C39 C40 C41 106.0(8) . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
C19 C23 H23 122.3 . . ?
C22 C23 C19 115.4(9) . . ?
C22 C23 H23 122.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C5 C10 H10 120.0 . . ?
C5 C10 C12 120.0 . . ?
C12 C10 H10 120.0 . . ?
C4 C5 C10 120.0 . . ?
C6 C5 C10 120.0(9) . . ?
C6 C5 C4 120.0(9) . . ?
C0AA C5 C4 118.5(12) . . ?
C0AA C5 C6 121.5(15) . . ?
C5 C4 H4 120.0 . . ?
C14 C4 C5 120.0 . . ?
C14 C4 H4 120.0 . . ?
C4AA C4 C5 132.9(11) . . ?
C4AA C4 C14 103.2(10) . . ?
C4 C14 H14 120.0 . . ?
C4 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C16 95.2(9) . . ?
C12 C13 C16 144.7(10) . . ?
C15 C13 C14 140.4(8) . . ?
C15 C13 C12 99.6(8) . . ?
C10 C12 H12 120.0 . . ?
C13 C12 C10 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 H12A 122.1 . . ?
C13 C12 C0AA 115.8(12) . . ?
C0AA C12 H12A 122.1 . . ?
C19 C18 H18 125.7 . . ?
C15 C18 C19 108.7(17) . . ?
C15 C18 H18 125.7 . . ?
C5 C6 H6B 128.6 . . ?
C5 C6 H6A 130.2 . . ?
C5 C6 C7 102.8(12) . . ?
C5 C6 C2 99.6(13) . . ?
C7 C6 H6B 128.6 . . ?
C2 C6 H6A 130.2 . . ?
C11 O1 C7 104.6(18) . . ?
C13 C15 H15 127.8 . . ?
C18 C15 C13 104.3(15) . . ?
C18 C15 H15 127.8 . . ?
C8 C9 H9 121.9 . . ?
C8 C9 C0AA 116(2) . . ?
C0AA C9 H9 121.9 . . ?
C9 C8 H8 126.9 . . ?
C9 C8 C7 106(2) . . ?
C7 C8 H8 126.9 . . ?
C19 C17 H17 121.7 . . ?
C16 C17 C19 117(2) . . ?
C16 C17 H17 121.7 . . ?
C13 C16 H16 124.7 . . ?
C17 C16 C13 111(2) . . ?
C17 C16 H16 124.7 . . ?
O1 C7 C6 120.8(16) . . ?
C8 C7 C6 139(2) . . ?
C8 C7 O1 99.6(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
C1 O2 C2 107.3(15) . . ?
C6 C2 O2 116.1(15) . . ?
C3 C2 C6 146(2) . . ?
C3 C2 O2 97.5(14) . . ?
C2 C3 H3 125.8 . . ?
C4AA C3 C2 108(2) . . ?
C4AA C3 H3 125.8 . . ?
C4 C4AA H4AA 125.5 . . ?
C3 C4AA C4 109.1(17) . . ?
C3 C4AA H4AA 125.5 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C0AA C12 126(2) . . ?
C5 C0AA C9 131(2) . . ?
C12 C0AA C9 101(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
