# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_221015_lj_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2498509'
loop_
_audit_author_name
_audit_author_address
'Li Jin'
;zhejiang university of technology
China
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H38 N2 O'
_chemical_formula_sum            'C38 H38 N2 O'
_chemical_formula_weight         538.70
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   17.138(4)
_cell_length_b                   8.884(2)
_cell_length_c                   18.772(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.980(9)
_cell_angle_gamma                90
_cell_volume                     2857.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2326
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      44.944
_cell_measurement_theta_min      4.098
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.8696.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.386
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.1992435
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2534
_reflns_number_total             6285
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6285
_refine_ls_number_restraints     416
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      0.996
_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)+(0.1188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2508
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C32 \\sim C17-C32A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C32-C37 \\sim C32A-C37A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 C37-C33 \\sim C37A-C33A
 with sigma of 0.04
 C35-C34 \\sim C35A-C34A
 with sigma of 0.02
 C35-C33 \\sim C35A-C33A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C33-C38 \\sim C33A-C38A
 with sigma of 0.02
 C37-C35 \\sim C37A-C35A
 with sigma of 0.04
 C34-C38 \\sim C34A-C38A
 with sigma of 0.04
 C17-C37 \\sim C17-C37A
 with sigma of 0.04
 C17-C33 \\sim C17-C33A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C32-C38 \\sim C32A-C38A
 with sigma of 0.04
 C32-C36 \\sim C32A-C36A
 with sigma of 0.04
 N1-C2 \\sim N1-C2A
 with sigma of 0.04
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 N1-C3 \\sim N1-C3A
 with sigma of 0.02
 C1-C2 \\sim C1-C2A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C6-C4 \\sim C6-C4A
 with sigma of 0.04
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 N1-C5 \\sim N1-C5A
 with sigma of 0.04
 N1-C4 \\sim N1-C4A
 with sigma of 0.02
 C6-C5 \\sim C6-C5A
 with sigma of 0.02
 N2-C30 \\sim N2-C30A
 with sigma of 0.02
 N2-C31 \\sim N2-C31A
 with sigma of 0.04
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
3. Rigid bond restraints
 N2, C30A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C17 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C2A \\sim C3A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C6 \\sim C4 \\sim C5 \\sim C4A \\sim C5A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N2 \\sim C30 \\sim C31 \\sim C30A \\sim C31A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(H17A)=Sof(C32A)=Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=1-FVAR(1)
 Sof(H17)=Sof(C32)=Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=
 Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
 Sof(H1BC)=Sof(H1BD)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 1-FVAR(2)
 Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=FVAR(2)
 Sof(H6BC)=Sof(H6BD)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 1-FVAR(3)
 Sof(H6AA)=Sof(H6AB)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(3)
 Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(4)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C17(H17), C17(H17A)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD), C6(H6AA,H6AB), C6(H6BC,H6BD), C28(H28A,H28B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C30(H30A,H30B), C2A(H2AA,
 H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C30A(H30C,H30D)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C16(H16), C20(H20), C21(H21), C24(H24), C26(H26),
 C27(H27), C34(H34), C35(H35), C36(H36), C37(H37), C34A(H34A), C35A(H35A),
 C36A(H36A), C37A(H37A)
6.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C), C31A(H31D,H31E,
 H31F), C38A(H38D,H38E,H38F)
;
_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 0.29896(13) 0.3073(2) 0.60612(10) 0.0657(6) Uani 1 1 d . . . . .
N1 N 0.45679(15) 0.7877(3) 0.88638(14) 0.0717(8) Uani 1 1 d D . . . .
N2 N 0.1482(2) 0.5604(4) 0.25808(16) 0.1082(12) Uani 1 1 d D U . . .
C1 C 0.4411(2) 0.4850(4) 0.82849(16) 0.0728(10) Uani 1 1 d D U . . .
H1AA H 0.466477 0.418876 0.793326 0.087 Uiso 0.708(8) 1 calc R U P A 1
H1AB H 0.398548 0.427811 0.851054 0.087 Uiso 0.708(8) 1 calc R U P A 1
H1BC H 0.482969 0.443855 0.798472 0.087 Uiso 0.292(8) 1 calc R U P A 2
H1BD H 0.399146 0.408532 0.829941 0.087 Uiso 0.292(8) 1 calc R U P A 2
C6 C 0.4018(2) 1.0540(4) 0.81307(18) 0.0752(10) Uani 1 1 d D U . . .
H6AA H 0.349723 1.099249 0.819978 0.090 Uiso 0.691(8) 1 calc R U P B 1
H6AB H 0.428303 1.114478 0.776350 0.090 Uiso 0.691(8) 1 calc R U P B 1
H6BC H 0.354774 1.116327 0.804231 0.090 Uiso 0.309(8) 1 calc R U P B 2
H6BD H 0.446995 1.103239 0.790550 0.090 Uiso 0.309(8) 1 calc R U P B 2
C7 C 0.39016(17) 0.8973(4) 0.78392(16) 0.0605(8) Uani 1 1 d . . . . .
C8 C 0.41824(16) 0.7662(4) 0.82060(15) 0.0606(8) Uani 1 1 d . . . . .
C9 C 0.40839(17) 0.6237(4) 0.79176(16) 0.0593(8) Uani 1 1 d . . . . .
C10 C 0.36722(16) 0.6070(3) 0.72544(14) 0.0541(8) Uani 1 1 d . . . . .
C11 C 0.33929(16) 0.7363(3) 0.68855(15) 0.0564(8) Uani 1 1 d . . . . .
C12 C 0.35130(17) 0.8789(4) 0.71975(16) 0.0620(8) Uani 1 1 d . . . . .
H12 H 0.331856 0.965486 0.695610 0.074 Uiso 1 1 calc R U . . .
C13 C 0.29800(16) 0.7178(3) 0.62290(14) 0.0548(8) Uani 1 1 d . . . . .
H13 H 0.280630 0.804991 0.597980 0.066 Uiso 1 1 calc R U . . .
C14 C 0.28213(16) 0.5783(3) 0.59394(14) 0.0517(7) Uani 1 1 d . . . . .
C15 C 0.31161(17) 0.4529(3) 0.63125(15) 0.0562(8) Uani 1 1 d . . . . .
C16 C 0.35245(17) 0.4644(3) 0.69398(15) 0.0586(8) Uani 1 1 d . . . . .
H16 H 0.371243 0.375849 0.716902 0.070 Uiso 1 1 calc R U . . .
C17 C 0.23455(16) 0.5616(3) 0.52578(15) 0.0544(7) Uani 1 1 d D U . . .
H17 H 0.259904 0.629916 0.490706 0.065 Uiso 0.730(4) 1 calc R U P C 1
H17A H 0.251215 0.638274 0.490110 0.065 Uiso 0.270(4) 1 calc R U P C 2
C18 C 0.24355(17) 0.4040(3) 0.49535(15) 0.0573(8) Uani 1 1 d . . . . .
C19 C 0.27590(18) 0.2896(4) 0.53541(15) 0.0601(8) Uani 1 1 d . . . . .
C20 C 0.2867(2) 0.1431(4) 0.50990(17) 0.0720(10) Uani 1 1 d . . . . .
H20 H 0.307262 0.066865 0.540358 0.086 Uiso 1 1 calc R U . . .
C21 C 0.2674(2) 0.1113(4) 0.44080(18) 0.0720(10) Uani 1 1 d . . . . .
H21 H 0.274734 0.012299 0.423025 0.086 Uiso 1 1 calc R U . . .
C22 C 0.23660(19) 0.2244(4) 0.39520(17) 0.0661(9) Uani 1 1 d . . . . .
C23 C 0.22392(17) 0.3715(4) 0.42196(15) 0.0605(8) Uani 1 1 d . . . . .
C24 C 0.19380(18) 0.4833(4) 0.37529(16) 0.0690(9) Uani 1 1 d . . . . .
H24 H 0.184361 0.581420 0.393365 0.083 Uiso 1 1 calc R U . . .
C25 C 0.1776(2) 0.4538(5) 0.30359(17) 0.0796(11) Uani 1 1 d . . . . .
C26 C 0.1922(2) 0.3058(5) 0.27849(18) 0.0803(11) Uani 1 1 d . . . . .
H26 H 0.181934 0.282501 0.229818 0.096 Uiso 1 1 calc R U . . .
C27 C 0.22031(19) 0.1972(4) 0.32250(17) 0.0735(10) Uani 1 1 d . . . . .
H27 H 0.229389 0.099518 0.303778 0.088 Uiso 1 1 calc R U . . .
C28 C 0.1324(3) 0.5362(5) 0.18280(19) 0.1008(14) Uani 1 1 d . . . . .
H28A H 0.172895 0.469652 0.162883 0.121 Uiso 1 1 calc R U . . .
H28B H 0.134152 0.633579 0.157230 0.121 Uiso 1 1 calc R U . . .
C29 C 0.0536(3) 0.4657(6) 0.1722(3) 0.151(2) Uani 1 1 d . . . . .
H29A H 0.045487 0.441262 0.121744 0.226 Uiso 1 1 calc R U . . .
H29B H 0.013216 0.536239 0.187419 0.226 Uiso 1 1 calc R U . . .
H29C H 0.050624 0.373370 0.200650 0.226 Uiso 1 1 calc R U . . .
C2 C 0.5020(4) 0.5372(8) 0.8863(3) 0.0808(19) Uani 0.708(8) 1 d D U P A 1
H2A H 0.517180 0.450852 0.916926 0.097 Uiso 0.708(8) 1 calc R U P A 1
H2B H 0.549486 0.575399 0.863031 0.097 Uiso 0.708(8) 1 calc R U P A 1
C3 C 0.4664(4) 0.6614(6) 0.9318(3) 0.0846(19) Uani 0.708(8) 1 d D U P A 1
H3A H 0.415420 0.628790 0.950489 0.102 Uiso 0.708(8) 1 calc R U P A 1
H3B H 0.501481 0.686346 0.972576 0.102 Uiso 0.708(8) 1 calc R U P A 1
C4 C 0.4305(4) 0.9271(6) 0.9253(3) 0.0780(17) Uani 0.691(8) 1 d D U P A 1
H4A H 0.457590 0.932541 0.972254 0.094 Uiso 0.691(8) 1 calc R U P B 1
H4B H 0.373752 0.920876 0.933605 0.094 Uiso 0.691(8) 1 calc R U P B 1
C5 C 0.4482(4) 1.0700(7) 0.8826(3) 0.0803(17) Uani 0.691(8) 1 d D U P A 1
H5A H 0.431506 1.160734 0.908915 0.096 Uiso 0.691(8) 1 calc R U P B 1
H5B H 0.504702 1.077846 0.873319 0.096 Uiso 0.691(8) 1 calc R U P B 1
C30 C 0.1067(3) 0.6888(7) 0.2889(3) 0.0837(18) Uani 0.713(7) 1 d D U P D 1
H30A H 0.089730 0.666286 0.337878 0.100 Uiso 0.713(7) 1 calc R U P D 1
H30B H 0.060608 0.716734 0.259267 0.100 Uiso 0.713(7) 1 calc R U P D 1
C31 C 0.1668(4) 0.8102(7) 0.2887(4) 0.088(2) Uani 0.713(7) 1 d D U P D 1
H31A H 0.176494 0.841178 0.239568 0.132 Uiso 0.713(7) 1 calc R U P D 1
H31B H 0.215293 0.772634 0.310610 0.132 Uiso 0.713(7) 1 calc R U P D 1
H31C H 0.147947 0.896708 0.315922 0.132 Uiso 0.713(7) 1 calc R U P D 1
C32 C 0.1509(3) 0.6221(8) 0.5332(4) 0.0601(14) Uani 0.730(4) 1 d D U P C 1
C33 C 0.0951(3) 0.5514(6) 0.5740(3) 0.0699(14) Uani 0.730(4) 1 d D U P C 1
C34 C 0.0199(4) 0.6160(8) 0.5767(4) 0.0790(15) Uani 0.730(4) 1 d D U P C 1
H34 H -0.019731 0.567776 0.603168 0.095 Uiso 0.730(4) 1 calc R U P C 1
C35 C 0.0034(4) 0.7487(9) 0.5413(5) 0.0808(16) Uani 0.730(4) 1 d D U P C 1
H35 H -0.047067 0.792031 0.544769 0.097 Uiso 0.730(4) 1 calc R U P C 1
C36 C 0.0575(3) 0.8175(6) 0.5020(3) 0.0796(14) Uani 0.730(4) 1 d D U P C 1
H36 H 0.045091 0.907496 0.476937 0.096 Uiso 0.730(4) 1 calc R U P C 1
C37 C 0.1315(4) 0.7564(7) 0.4983(3) 0.0691(15) Uani 0.730(4) 1 d D U P C 1
H37 H 0.170067 0.806695 0.471391 0.083 Uiso 0.730(4) 1 calc R U P C 1
C38 C 0.1111(3) 0.4098(6) 0.6155(3) 0.0817(16) Uani 0.730(4) 1 d D U P C 1
H38A H 0.117891 0.325584 0.582481 0.123 Uiso 0.730(4) 1 calc R U P C 1
H38B H 0.067006 0.388800 0.646611 0.123 Uiso 0.730(4) 1 calc R U P C 1
H38C H 0.158656 0.422645 0.644542 0.123 Uiso 0.730(4) 1 calc R U P C 1
C2A C 0.4742(11) 0.5039(16) 0.9041(7) 0.081(3) Uani 0.292(8) 1 d D U P A 2
H2AA H 0.431978 0.500945 0.939437 0.097 Uiso 0.292(8) 1 calc R U P A 2
H2AB H 0.512321 0.423344 0.915551 0.097 Uiso 0.292(8) 1 calc R U P A 2
C3A C 0.5135(9) 0.6561(14) 0.9042(9) 0.084(3) Uani 0.292(8) 1 d D U P A 2
H3AA H 0.555766 0.655197 0.868891 0.101 Uiso 0.292(8) 1 calc R U P A 2
H3AB H 0.537690 0.673929 0.951712 0.101 Uiso 0.292(8) 1 calc R U P A 2
C4A C 0.4821(8) 0.9192(12) 0.9140(7) 0.077(3) Uani 0.309(8) 1 d D U P A 2
H4AA H 0.531722 0.950101 0.892098 0.093 Uiso 0.309(8) 1 calc R U P B 2
H4AB H 0.490365 0.910635 0.966166 0.093 Uiso 0.309(8) 1 calc R U P B 2
C5A C 0.4174(9) 1.0326(19) 0.8966(7) 0.078(3) Uani 0.309(8) 1 d D U P A 2
H5AA H 0.431679 1.131175 0.917700 0.094 Uiso 0.309(8) 1 calc R U P B 2
H5AB H 0.368551 0.998697 0.918935 0.094 Uiso 0.309(8) 1 calc R U P B 2
C30A C 0.1703(10) 0.7359(17) 0.2731(11) 0.099(3) Uani 0.287(7) 1 d D U P D 2
H30C H 0.212998 0.741736 0.309274 0.118 Uiso 0.287(7) 1 calc R U P D 2
H30D H 0.188863 0.783061 0.228726 0.118 Uiso 0.287(7) 1 calc R U P D 2
C31A C 0.1005(8) 0.8191(17) 0.2992(7) 0.085(4) Uani 0.287(7) 1 d D U P D 2
H31D H 0.058087 0.811691 0.263677 0.128 Uiso 0.287(7) 1 calc R U P D 2
H31E H 0.114052 0.925159 0.306673 0.128 Uiso 0.287(7) 1 calc R U P D 2
H31F H 0.083668 0.774946 0.344204 0.128 Uiso 0.287(7) 1 calc R U P D 2
C32A C 0.1473(9) 0.586(2) 0.5449(14) 0.064(2) Uani 0.270(4) 1 d D U P C 2
C33A C 0.1045(8) 0.7118(16) 0.5256(8) 0.071(2) Uani 0.270(4) 1 d D U P C 2
C34A C 0.0262(9) 0.725(2) 0.5472(13) 0.080(3) Uani 0.270(4) 1 d D U P C 2
H34A H -0.005206 0.804911 0.529101 0.096 Uiso 0.270(4) 1 calc R U P C 2
C35A C -0.0048(10) 0.624(2) 0.5937(10) 0.081(3) Uani 0.270(4) 1 d D U P C 2
H35A H -0.054949 0.642897 0.612634 0.097 Uiso 0.270(4) 1 calc R U P C 2
C36A C 0.0335(7) 0.5009(15) 0.6131(7) 0.079(2) Uani 0.270(4) 1 d D U P C 2
H36A H 0.009922 0.428408 0.643098 0.095 Uiso 0.270(4) 1 calc R U P C 2
C37A C 0.1093(8) 0.4796(19) 0.5886(9) 0.068(2) Uani 0.270(4) 1 d D U P C 2
H37A H 0.136342 0.390191 0.601618 0.082 Uiso 0.270(4) 1 calc R U P C 2
C38A C 0.1390(10) 0.8387(17) 0.4824(8) 0.077(4) Uani 0.270(4) 1 d D U P C 2
H38D H 0.168234 0.906760 0.514196 0.116 Uiso 0.270(4) 1 calc R U P C 2
H38E H 0.096965 0.894538 0.458290 0.116 Uiso 0.270(4) 1 calc R U P C 2
H38F H 0.174266 0.797010 0.446913 0.116 Uiso 0.270(4) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C15 1.393(3) . ?
O1 C19 1.387(3) . ?
N1 C8 1.403(3) . ?
N1 C3 1.418(6) . ?
N1 C4 1.511(6) . ?
N1 C3A 1.554(13) . ?
N1 C4A 1.347(10) . ?
N2 C25 1.366(5) . ?
N2 C28 1.450(4) . ?
N2 C30 1.468(6) . ?
N2 C30A 1.628(15) . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 C9 1.515(4) . ?
C1 C2 1.564(6) . ?
C1 C2A 1.530(12) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 C7 1.508(4) . ?
C6 C5 1.523(6) . ?
C6 C5A 1.597(13) . ?
C7 C8 1.432(4) . ?
C7 C12 1.376(4) . ?
C8 C9 1.386(4) . ?
C9 C10 1.428(4) . ?
C10 C11 1.420(4) . ?
C10 C16 1.419(4) . ?
C11 C12 1.410(4) . ?
C11 C13 1.420(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 C15 1.406(4) . ?
C14 C17 1.513(4) . ?
C15 C16 1.363(4) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C17 C18 1.521(4) . ?
C17 C32 1.539(6) . ?
C17 C32A 1.559(13) . ?
C18 C19 1.375(4) . ?
C18 C23 1.442(4) . ?
C19 C20 1.401(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.416(5) . ?
C22 C23 1.418(4) . ?
C22 C27 1.409(4) . ?
C23 C24 1.416(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(4) . ?
C25 C26 1.420(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.354(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.499(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.529(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.533(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.491(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.387(7) . ?
C32 C37 1.398(8) . ?
C33 C34 1.414(8) . ?
C33 C38 1.502(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.342(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(8) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.510(15) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.529(14) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.496(15) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A C33A 1.378(15) . ?
C32A C37A 1.421(17) . ?
C33A C34A 1.414(16) . ?
C33A C38A 1.515(15) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.365(15) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.325(17) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.398(15) . ?
C37A H37A 0.9500 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 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
C19 O1 C15 118.0(2) . . ?
C8 N1 C3 118.0(3) . . ?
C8 N1 C4 113.4(3) . . ?
C8 N1 C3A 111.7(6) . . ?
C3 N1 C4 113.0(4) . . ?
C4A N1 C8 126.9(6) . . ?
C4A N1 C3A 112.0(7) . . ?
C25 N2 C28 124.5(3) . . ?
C25 N2 C30 117.9(3) . . ?
C25 N2 C30A 118.3(8) . . ?
C28 N2 C30 114.5(3) . . ?
C28 N2 C30A 110.5(8) . . ?
H1AA C1 H1AB 108.4 . . ?
H1BC C1 H1BD 107.2 . . ?
C9 C1 H1AA 110.1 . . ?
C9 C1 H1AB 110.1 . . ?
C9 C1 H1BC 107.9 . . ?
C9 C1 H1BD 107.9 . . ?
C9 C1 C2 108.2(4) . . ?
C9 C1 C2A 117.5(6) . . ?
C2 C1 H1AA 110.1 . . ?
C2 C1 H1AB 110.1 . . ?
C2A C1 H1BC 107.9 . . ?
C2A C1 H1BD 107.9 . . ?
H6AA C6 H6AB 107.2 . . ?
H6BC C6 H6BD 108.8 . . ?
C7 C6 H6AA 107.9 . . ?
C7 C6 H6AB 107.9 . . ?
C7 C6 H6BC 110.7 . . ?
C7 C6 H6BD 110.7 . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 C5A 105.4(7) . . ?
C5 C6 H6AA 107.9 . . ?
C5 C6 H6AB 107.9 . . ?
C5A C6 H6BC 110.7 . . ?
C5A C6 H6BD 110.7 . . ?
C8 C7 C6 122.3(3) . . ?
C12 C7 C6 119.1(3) . . ?
C12 C7 C8 118.6(3) . . ?
N1 C8 C7 117.5(3) . . ?
C9 C8 N1 121.3(3) . . ?
C9 C8 C7 121.2(3) . . ?
C8 C9 C1 121.6(3) . . ?
C8 C9 C10 119.4(3) . . ?
C10 C9 C1 119.1(3) . . ?
C11 C10 C9 119.9(3) . . ?
C16 C10 C9 122.5(3) . . ?
C16 C10 C11 117.6(2) . . ?
C10 C11 C13 119.3(3) . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 C13 122.1(3) . . ?
C7 C12 C11 122.4(3) . . ?
C7 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C11 C13 H13 118.7 . . ?
C14 C13 C11 122.6(3) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 C15 116.7(2) . . ?
C13 C14 C17 121.4(2) . . ?
C15 C14 C17 121.8(3) . . ?
O1 C15 C14 121.0(2) . . ?
C16 C15 O1 115.9(3) . . ?
C16 C15 C14 123.1(3) . . ?
C10 C16 H16 119.6 . . ?
C15 C16 C10 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C14 C17 H17 105.3 . . ?
C14 C17 H17A 110.1 . . ?
C14 C17 C18 110.6(2) . . ?
C14 C17 C32 112.2(4) . . ?
C14 C17 C32A 107.3(10) . . ?
C18 C17 H17 105.3 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 C32 117.1(4) . . ?
C18 C17 C32A 108.7(9) . . ?
C32 C17 H17 105.3 . . ?
C32A C17 H17A 110.1 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 C23 117.4(3) . . ?
C23 C18 C17 121.3(3) . . ?
O1 C19 C20 113.2(3) . . ?
C18 C19 O1 123.1(3) . . ?
C18 C19 C20 123.7(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.8(3) . . ?
C27 C22 C21 122.0(3) . . ?
C27 C22 C23 118.2(3) . . ?
C22 C23 C18 119.2(3) . . ?
C24 C23 C18 121.8(3) . . ?
C24 C23 C22 118.9(3) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
N2 C25 C24 122.6(3) . . ?
N2 C25 C26 120.0(3) . . ?
C24 C25 C26 117.5(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 H27 118.9 . . ?
C26 C27 C22 122.1(3) . . ?
C26 C27 H27 118.9 . . ?
N2 C28 H28A 109.6 . . ?
N2 C28 H28B 109.6 . . ?
N2 C28 C29 110.1(4) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
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 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.5(5) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
N1 C3 C2 106.2(6) . . ?
N1 C3 H3A 110.5 . . ?
N1 C3 H3B 110.5 . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C4 C5 111.3(5) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C6 C5 C4 105.4(5) . . ?
C6 C5 H5A 110.7 . . ?
C6 C5 H5B 110.7 . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
N2 C30 H30A 111.2 . . ?
N2 C30 H30B 111.2 . . ?
N2 C30 C31 102.9(5) . . ?
H30A C30 H30B 109.1 . . ?
C31 C30 H30A 111.2 . . ?
C31 C30 H30B 111.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C17 123.0(5) . . ?
C33 C32 C37 119.0(5) . . ?
C37 C32 C17 118.0(5) . . ?
C32 C33 C34 118.3(5) . . ?
C32 C33 C38 123.0(5) . . ?
C34 C33 C38 118.7(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(6) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.5(6) . . ?
C37 C36 H36 120.3 . . ?
C32 C37 H37 119.2 . . ?
C36 C37 C32 121.5(6) . . ?
C36 C37 H37 119.2 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 C2A H2AA 110.8 . . ?
C1 C2A H2AB 110.8 . . ?
H2AA C2A H2AB 108.8 . . ?
C3A C2A C1 104.9(10) . . ?
C3A C2A H2AA 110.8 . . ?
C3A C2A H2AB 110.8 . . ?
N1 C3A H3AA 108.9 . . ?
N1 C3A H3AB 108.9 . . ?
C2A C3A N1 113.4(12) . . ?
C2A C3A H3AA 108.9 . . ?
C2A C3A H3AB 108.9 . . ?
H3AA C3A H3AB 107.7 . . ?
N1 C4A H4AA 110.7 . . ?
N1 C4A H4AB 110.7 . . ?
N1 C4A C5A 105.2(11) . . ?
H4AA C4A H4AB 108.8 . . ?
C5A C4A H4AA 110.7 . . ?
C5A C4A H4AB 110.7 . . ?
C6 C5A H5AA 108.9 . . ?
C6 C5A H5AB 108.9 . . ?
C4A C5A C6 113.4(10) . . ?
C4A C5A H5AA 108.9 . . ?
C4A C5A H5AB 108.9 . . ?
H5AA C5A H5AB 107.7 . . ?
N2 C30A H30C 109.6 . . ?
N2 C30A H30D 109.6 . . ?
H30C C30A H30D 108.1 . . ?
C31A C30A N2 110.2(13) . . ?
C31A C30A H30C 109.6 . . ?
C31A C30A H30D 109.6 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C33A C32A C17 124.2(13) . . ?
C33A C32A C37A 116.4(12) . . ?
C37A C32A C17 119.3(12) . . ?
C32A C33A C34A 119.7(13) . . ?
C32A C33A C38A 122.1(13) . . ?
C34A C33A C38A 118.2(13) . . ?
C33A C34A H34A 119.6 . . ?
C35A C34A C33A 120.7(15) . . ?
C35A C34A H34A 119.6 . . ?
C34A C35A H35A 119.3 . . ?
C36A C35A C34A 121.5(15) . . ?
C36A C35A H35A 119.3 . . ?
C35A C36A H36A 120.7 . . ?
C35A C36A C37A 118.7(14) . . ?
C37A C36A H36A 120.7 . . ?
C32A C37A H37A 118.7 . . ?
C36A C37A C32A 122.5(14) . . ?
C36A C37A H37A 118.7 . . ?
C33A C38A H38D 109.5 . . ?
C33A C38A H38E 109.5 . . ?
C33A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 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 C15 C16 C10 -178.5(3) . . . . ?
O1 C19 C20 C21 -179.0(3) . . . . ?
N1 C8 C9 C1 -2.1(5) . . . . ?
N1 C8 C9 C10 178.6(3) . . . . ?
N1 C4 C5 C6 61.2(7) . . . . ?
N1 C4A C5A C6 -61.3(17) . . . . ?
N2 C25 C26 C27 -179.2(4) . . . . ?
C1 C9 C10 C11 -177.1(3) . . . . ?
C1 C9 C10 C16 3.0(5) . . . . ?
C1 C2 C3 N1 -67.6(8) . . . . ?
C1 C2A C3A N1 60.3(18) . . . . ?
C6 C7 C8 N1 0.9(4) . . . . ?
C6 C7 C8 C9 -178.4(3) . . . . ?
C6 C7 C12 C11 178.9(3) . . . . ?
C7 C6 C5 C4 -32.2(7) . . . . ?
C7 C6 C5A C4A 52.0(14) . . . . ?
C7 C8 C9 C1 177.2(3) . . . . ?
C7 C8 C9 C10 -2.1(5) . . . . ?
C8 N1 C3 C2 51.0(7) . . . . ?
C8 N1 C4 C5 -62.3(6) . . . . ?
C8 N1 C3A C2A -56.4(15) . . . . ?
C8 N1 C4A C5A 40.8(16) . . . . ?
C8 C7 C12 C11 -1.0(5) . . . . ?
C8 C9 C10 C11 2.2(4) . . . . ?
C8 C9 C10 C16 -177.7(3) . . . . ?
C9 C1 C2 C3 49.2(7) . . . . ?
C9 C1 C2A C3A -36.9(17) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C9 C10 C11 C13 -179.6(3) . . . . ?
C9 C10 C16 C15 178.7(3) . . . . ?
C10 C11 C12 C7 1.1(5) . . . . ?
C10 C11 C13 C14 1.5(4) . . . . ?
C11 C10 C16 C15 -1.2(4) . . . . ?
C11 C13 C14 C15 -2.4(4) . . . . ?
C11 C13 C14 C17 176.9(3) . . . . ?
C12 C7 C8 N1 -179.2(3) . . . . ?
C12 C7 C8 C9 1.5(5) . . . . ?
C12 C11 C13 C14 -176.3(3) . . . . ?
C13 C11 C12 C7 178.9(3) . . . . ?
C13 C14 C15 O1 -179.7(3) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C13 C14 C17 C18 165.1(3) . . . . ?
C13 C14 C17 C32 -62.1(4) . . . . ?
C13 C14 C17 C32A -76.6(8) . . . . ?
C14 C15 C16 C10 0.2(5) . . . . ?
C14 C17 C18 C19 13.8(4) . . . . ?
C14 C17 C18 C23 -161.6(3) . . . . ?
C14 C17 C32 C33 -70.3(8) . . . . ?
C14 C17 C32 C37 108.2(7) . . . . ?
C14 C17 C32A C33A 109(2) . . . . ?
C14 C17 C32A C37A -67(2) . . . . ?
C15 O1 C19 C18 -19.4(4) . . . . ?
C15 O1 C19 C20 162.4(3) . . . . ?
C15 C14 C17 C18 -15.6(4) . . . . ?
C15 C14 C17 C32 117.2(4) . . . . ?
C15 C14 C17 C32A 102.8(8) . . . . ?
C16 C10 C11 C12 178.2(3) . . . . ?
C16 C10 C11 C13 0.3(4) . . . . ?
C17 C14 C15 O1 0.9(4) . . . . ?
C17 C14 C15 C16 -177.8(3) . . . . ?
C17 C18 C19 O1 3.0(5) . . . . ?
C17 C18 C19 C20 -179.0(3) . . . . ?
C17 C18 C23 C22 177.2(3) . . . . ?
C17 C18 C23 C24 -1.4(4) . . . . ?
C17 C32 C33 C34 -179.6(6) . . . . ?
C17 C32 C33 C38 0.7(10) . . . . ?
C17 C32 C37 C36 179.6(5) . . . . ?
C17 C32A C33A C34A -178(2) . . . . ?
C17 C32A C33A C38A 1(3) . . . . ?
C17 C32A C37A C36A 174.2(17) . . . . ?
C18 C17 C32 C33 59.1(8) . . . . ?
C18 C17 C32 C37 -122.3(6) . . . . ?
C18 C17 C32A C33A -132(2) . . . . ?
C18 C17 C32A C37A 52(2) . . . . ?
C18 C19 C20 C21 2.8(5) . . . . ?
C18 C23 C24 C25 177.5(3) . . . . ?
C19 O1 C15 C14 17.2(4) . . . . ?
C19 O1 C15 C16 -164.0(3) . . . . ?
C19 C18 C23 C22 1.7(4) . . . . ?
C19 C18 C23 C24 -177.0(3) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 C23 -1.5(5) . . . . ?
C20 C21 C22 C27 176.3(3) . . . . ?
C21 C22 C23 C18 0.7(5) . . . . ?
C21 C22 C23 C24 179.4(3) . . . . ?
C21 C22 C27 C26 -178.8(3) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C23 C18 C19 O1 178.5(3) . . . . ?
C23 C18 C19 C20 -3.5(5) . . . . ?
C23 C22 C27 C26 -1.0(5) . . . . ?
C23 C24 C25 N2 179.7(4) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 0.4(6) . . . . ?
C25 N2 C28 C29 84.0(5) . . . . ?
C25 N2 C30 C31 100.2(5) . . . . ?
C25 N2 C30A C31A -108.6(12) . . . . ?
C25 C26 C27 C22 0.1(6) . . . . ?
C27 C22 C23 C18 -177.1(3) . . . . ?
C27 C22 C23 C24 1.5(4) . . . . ?
C28 N2 C25 C24 178.3(4) . . . . ?
C28 N2 C25 C26 -2.2(6) . . . . ?
C28 N2 C30 C31 -98.5(5) . . . . ?
C28 N2 C30A C31A 98.7(13) . . . . ?
C2 C1 C9 C8 -15.2(5) . . . . ?
C2 C1 C9 C10 164.0(4) . . . . ?
C3 N1 C8 C7 163.5(4) . . . . ?
C3 N1 C8 C9 -17.1(5) . . . . ?
C3 N1 C4 C5 160.0(5) . . . . ?
C4 N1 C8 C7 28.1(4) . . . . ?
C4 N1 C8 C9 -152.6(4) . . . . ?
C4 N1 C3 C2 -173.4(5) . . . . ?
C5 C6 C7 C8 2.5(6) . . . . ?
C5 C6 C7 C12 -177.4(4) . . . . ?
C30 N2 C25 C24 -22.4(6) . . . . ?
C30 N2 C25 C26 157.1(4) . . . . ?
C30 N2 C28 C29 -75.9(5) . . . . ?
C32 C17 C18 C19 -116.5(4) . . . . ?
C32 C17 C18 C23 68.1(5) . . . . ?
C32 C33 C34 C35 -1.9(10) . . . . ?
C33 C32 C37 C36 -1.8(10) . . . . ?
C33 C34 C35 C36 1.7(12) . . . . ?
C34 C35 C36 C37 -1.5(11) . . . . ?
C35 C36 C37 C32 1.6(10) . . . . ?
C37 C32 C33 C34 1.9(10) . . . . ?
C37 C32 C33 C38 -177.8(6) . . . . ?
C38 C33 C34 C35 177.9(7) . . . . ?
C2A C1 C9 C8 9.4(9) . . . . ?
C2A C1 C9 C10 -171.3(8) . . . . ?
C3A N1 C8 C7 -155.3(7) . . . . ?
C3A N1 C8 C9 24.0(8) . . . . ?
C3A N1 C4A C5A -175.9(12) . . . . ?
C4A N1 C8 C7 -11.9(10) . . . . ?
C4A N1 C8 C9 167.4(9) . . . . ?
C4A N1 C3A C2A 154.6(13) . . . . ?
C5A C6 C7 C8 -21.1(7) . . . . ?
C5A C6 C7 C12 159.0(6) . . . . ?
C30A N2 C25 C24 29.7(9) . . . . ?
C30A N2 C25 C26 -150.8(8) . . . . ?
C30A N2 C28 C29 -125.4(7) . . . . ?
C32A C17 C18 C19 -103.7(9) . . . . ?
C32A C17 C18 C23 80.9(9) . . . . ?
C32A C33A C34A C35A 8(3) . . . . ?
C33A C32A C37A C36A -2(3) . . . . ?
C33A C34A C35A C36A -9(4) . . . . ?
C34A C35A C36A C37A 4(3) . . . . ?
C35A C36A C37A C32A 1(3) . . . . ?
C37A C32A C33A C34A -2(3) . . . . ?
C37A C32A C33A C38A 176.8(18) . . . . ?
C38A C33A C34A C35A -171(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
