# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

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

data_2046_1
_database_code_depnum_ccdc_archive 'CCDC 2252048'
loop_
_audit_author_name
_audit_author_address
'Lukasz Wojtas'
;University of South Florida
United States of America
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H66 N2 O4'
_chemical_formula_sum            'C45 H66 N2 O4'
_chemical_formula_weight         698.99
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.9216(2)
_cell_length_b                   10.15640(10)
_cell_length_c                   21.9165(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.6817(6)
_cell_angle_gamma                90
_cell_volume                     3987.50(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9618
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      79.92
_cell_measurement_theta_min      4.80
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0667 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.9161.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.12
_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  0.0407
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46152
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.126
_diffrn_reflns_theta_min         3.140
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker PHOTON II CMOS area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon-II CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec Imus'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7180
_reflns_number_total             8366
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.028
_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)+(0.0348P)²+1.5511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C33(H33), C47(H47), C53(H53)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C12(H12A,H12B), C21(H21A,H21B), C23(H23A,H23B), C28(H28A,H28B),
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C41(H41A,
 H41B), C43(H43A,H43B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
 C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B), C58(H58A,H58B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
;
_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
C1 C 0.53330(6) 0.66613(11) 0.31695(5) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.56935(6) 0.60809(11) 0.37649(5) 0.0180(2) Uani 1 1 d . . . . .
H2A H 0.543628 0.524404 0.385597 0.022 Uiso 1 1 calc R U . . .
H2B H 0.622025 0.586431 0.368481 0.022 Uiso 1 1 calc R U . . .
C3 C 0.56806(6) 0.69377(12) 0.43299(5) 0.0176(2) Uani 1 1 d . . . . .
C4 C 0.51354(7) 0.67652(13) 0.47639(5) 0.0248(3) Uani 1 1 d . . . . .
H4 H 0.476200 0.611251 0.469766 0.030 Uiso 1 1 calc R U . . .
C5 C 0.51250(7) 0.75237(15) 0.52901(6) 0.0304(3) Uani 1 1 d . . . . .
H5 H 0.474894 0.738320 0.557973 0.036 Uiso 1 1 calc R U . . .
C6 C 0.56605(8) 0.84829(15) 0.53938(6) 0.0311(3) Uani 1 1 d . . . . .
H6 H 0.565199 0.901017 0.575154 0.037 Uiso 1 1 calc R U . . .
C7 C 0.62109(7) 0.86680(14) 0.49698(5) 0.0284(3) Uani 1 1 d . . . . .
H7 H 0.658112 0.932550 0.503766 0.034 Uiso 1 1 calc R U . . .
C8 C 0.62235(6) 0.78964(12) 0.44461(5) 0.0212(2) Uani 1 1 d . . . . .
H8 H 0.660817 0.802430 0.416294 0.025 Uiso 1 1 calc R U . . .
C12 C 0.53872(6) 0.56321(11) 0.26475(5) 0.0179(2) Uani 1 1 d . . . . .
H12A H 0.515656 0.602298 0.227363 0.021 Uiso 1 1 calc R U . . .
H12B H 0.592257 0.549419 0.256834 0.021 Uiso 1 1 calc R U . . .
C13 C 0.50350(6) 0.42920(11) 0.27407(5) 0.0169(2) Uani 1 1 d . . . . .
C14 C 0.54653(6) 0.32096(12) 0.29204(5) 0.0210(2) Uani 1 1 d . . . . .
H14 H 0.598503 0.332322 0.300102 0.025 Uiso 1 1 calc R U . . .
C15 C 0.51522(7) 0.19681(12) 0.29844(5) 0.0235(2) Uani 1 1 d . . . . .
H15 H 0.545554 0.125097 0.311811 0.028 Uiso 1 1 calc R U . . .
C16 C 0.43980(7) 0.17707(12) 0.28539(5) 0.0227(2) Uani 1 1 d . . . . .
H16 H 0.418368 0.092002 0.289117 0.027 Uiso 1 1 calc R U . . .
C17 C 0.39626(6) 0.28319(12) 0.26686(5) 0.0221(2) Uani 1 1 d . . . . .
H17 H 0.344629 0.270777 0.257587 0.027 Uiso 1 1 calc R U . . .
C18 C 0.42751(6) 0.40749(12) 0.26174(5) 0.0196(2) Uani 1 1 d . . . . .
H18 H 0.396614 0.479420 0.249595 0.023 Uiso 1 1 calc R U . . .
C21 C 0.57391(6) 0.79187(11) 0.29775(5) 0.0165(2) Uani 1 1 d . . . . .
H21A H 0.549477 0.828704 0.260422 0.020 Uiso 1 1 calc R U . . .
H21B H 0.571451 0.858618 0.330555 0.020 Uiso 1 1 calc R U . . .
O22 O 0.65027(4) 0.76120(8) 0.28631(3) 0.01725(16) Uani 1 1 d . . . . .
C23 C 0.69683(6) 0.87438(11) 0.28414(5) 0.0180(2) Uani 1 1 d . . . . .
H23A H 0.748759 0.844842 0.278193 0.022 Uiso 1 1 calc R U . . .
H23B H 0.695738 0.919109 0.324244 0.022 Uiso 1 1 calc R U . . .
C24 C 0.67638(6) 0.97558(11) 0.23424(5) 0.0168(2) Uani 1 1 d . . . . .
O25 O 0.66710(5) 1.09074(8) 0.24970(4) 0.02204(18) Uani 1 1 d . . . . .
N26 N 0.66829(5) 0.93340(9) 0.17571(4) 0.01631(19) Uani 1 1 d . . . . .
C27 C 0.69600(6) 0.80417(11) 0.15584(5) 0.0152(2) Uani 1 1 d . . . . .
H27 H 0.714997 0.756839 0.193171 0.018 Uiso 1 1 calc R U . . .
C28 C 0.63464(6) 0.71897(11) 0.12650(5) 0.0176(2) Uani 1 1 d . . . . .
H28A H 0.615089 0.761644 0.088697 0.021 Uiso 1 1 calc R U . . .
H28B H 0.592968 0.709636 0.154855 0.021 Uiso 1 1 calc R U . . .
C29 C 0.66587(6) 0.58334(11) 0.11146(5) 0.0201(2) Uani 1 1 d . . . . .
H29A H 0.626535 0.530114 0.090551 0.024 Uiso 1 1 calc R U . . .
H29B H 0.680917 0.537657 0.149777 0.024 Uiso 1 1 calc R U . . .
C30 C 0.73320(6) 0.59442(12) 0.07053(5) 0.0205(2) Uani 1 1 d . . . . .
H30A H 0.754256 0.505603 0.063951 0.025 Uiso 1 1 calc R U . . .
H30B H 0.716693 0.629936 0.030286 0.025 Uiso 1 1 calc R U . . .
C31 C 0.79371(6) 0.68354(12) 0.09826(5) 0.0188(2) Uani 1 1 d . . . . .
H31A H 0.834518 0.693498 0.069128 0.023 Uiso 1 1 calc R U . . .
H31B H 0.814800 0.642700 0.135981 0.023 Uiso 1 1 calc R U . . .
C32 C 0.76186(6) 0.81904(11) 0.11322(5) 0.0170(2) Uani 1 1 d . . . . .
H32A H 0.744929 0.863528 0.075078 0.020 Uiso 1 1 calc R U . . .
H32B H 0.801157 0.873981 0.133158 0.020 Uiso 1 1 calc R U . . .
C33 C 0.63739(6) 1.02264(11) 0.12792(5) 0.0160(2) Uani 1 1 d . . . . .
H33 H 0.634829 0.970211 0.089293 0.019 Uiso 1 1 calc R U . . .
C34 C 0.55702(6) 1.06402(12) 0.14066(5) 0.0217(2) Uani 1 1 d . . . . .
H34A H 0.526028 0.984661 0.146723 0.026 Uiso 1 1 calc R U . . .
H34B H 0.556438 1.117061 0.178547 0.026 Uiso 1 1 calc R U . . .
C35 C 0.52426(7) 1.14480(13) 0.08742(6) 0.0274(3) Uani 1 1 d . . . . .
H35A H 0.520093 1.088737 0.050523 0.033 Uiso 1 1 calc R U . . .
H35B H 0.473501 1.174936 0.097345 0.033 Uiso 1 1 calc R U . . .
C36 C 0.57313(7) 1.26381(12) 0.07437(6) 0.0251(3) Uani 1 1 d . . . . .
H36A H 0.552132 1.311872 0.038507 0.030 Uiso 1 1 calc R U . . .
H36B H 0.573297 1.324239 0.109813 0.030 Uiso 1 1 calc R U . . .
C37 C 0.65290(6) 1.22173(12) 0.06193(5) 0.0218(2) Uani 1 1 d . . . . .
H37A H 0.683872 1.300855 0.055239 0.026 Uiso 1 1 calc R U . . .
H37B H 0.653183 1.167827 0.024298 0.026 Uiso 1 1 calc R U . . .
C38 C 0.68656(6) 1.14215(12) 0.11515(5) 0.0199(2) Uani 1 1 d . . . . .
H38A H 0.690621 1.198284 0.152032 0.024 Uiso 1 1 calc R U . . .
H38B H 0.737345 1.112370 0.105097 0.024 Uiso 1 1 calc R U . . .
C41 C 0.45194(6) 0.70177(11) 0.32843(5) 0.0166(2) Uani 1 1 d . . . . .
H41A H 0.424459 0.622314 0.341194 0.020 Uiso 1 1 calc R U . . .
H41B H 0.449816 0.767608 0.361645 0.020 Uiso 1 1 calc R U . . .
O42 O 0.41787(4) 0.75453(8) 0.27374(3) 0.01778(17) Uani 1 1 d . . . . .
C43 C 0.34022(6) 0.77923(12) 0.28097(5) 0.0175(2) Uani 1 1 d . . . . .
H43A H 0.332930 0.824511 0.320350 0.021 Uiso 1 1 calc R U . . .
H43B H 0.312966 0.694492 0.281832 0.021 Uiso 1 1 calc R U . . .
C44 C 0.30843(6) 0.86429(11) 0.22892(5) 0.0159(2) Uani 1 1 d . . . . .
O45 O 0.27721(4) 0.96819(8) 0.24230(3) 0.02137(17) Uani 1 1 d . . . . .
N46 N 0.31474(5) 0.82194(9) 0.17068(4) 0.01485(18) Uani 1 1 d . . . . .
C47 C 0.34355(6) 0.69076(11) 0.15434(5) 0.0153(2) Uani 1 1 d . . . . .
H47 H 0.356556 0.643891 0.193341 0.018 Uiso 1 1 calc R U . . .
C48 C 0.41539(6) 0.70178(11) 0.11831(5) 0.0180(2) Uani 1 1 d . . . . .
H48A H 0.405488 0.755112 0.081134 0.022 Uiso 1 1 calc R U . . .
H48B H 0.454043 0.747589 0.143555 0.022 Uiso 1 1 calc R U . . .
C49 C 0.44458(6) 0.56603(12) 0.09997(5) 0.0204(2) Uani 1 1 d . . . . .
H49A H 0.488222 0.577051 0.073777 0.024 Uiso 1 1 calc R U . . .
H49B H 0.461171 0.517213 0.137038 0.024 Uiso 1 1 calc R U . . .
C50 C 0.38437(6) 0.48673(12) 0.06555(5) 0.0202(2) Uani 1 1 d . . . . .
H50A H 0.403946 0.398148 0.056046 0.024 Uiso 1 1 calc R U . . .
H50B H 0.371168 0.531210 0.026518 0.024 Uiso 1 1 calc R U . . .
C51 C 0.31462(6) 0.47320(11) 0.10358(5) 0.0200(2) Uani 1 1 d . . . . .
H51A H 0.327103 0.423243 0.141301 0.024 Uiso 1 1 calc R U . . .
H51B H 0.275988 0.423337 0.080081 0.024 Uiso 1 1 calc R U . . .
C52 C 0.28379(6) 0.60842(11) 0.12043(5) 0.0178(2) Uani 1 1 d . . . . .
H52A H 0.240182 0.597195 0.146638 0.021 Uiso 1 1 calc R U . . .
H52B H 0.266894 0.655159 0.082872 0.021 Uiso 1 1 calc R U . . .
C53 C 0.28855(6) 0.90635(11) 0.11943(5) 0.0147(2) Uani 1 1 d . . . . .
H53 H 0.302268 0.859094 0.081332 0.018 Uiso 1 1 calc R U . . .
C54 C 0.20382(6) 0.92280(12) 0.11565(5) 0.0183(2) Uani 1 1 d . . . . .
H54A H 0.179590 0.835195 0.114697 0.022 Uiso 1 1 calc R U . . .
H54B H 0.186887 0.970518 0.152124 0.022 Uiso 1 1 calc R U . . .
C55 C 0.18145(6) 0.99961(13) 0.05812(5) 0.0234(3) Uani 1 1 d . . . . .
H55A H 0.194792 0.948084 0.021680 0.028 Uiso 1 1 calc R U . . .
H55B H 0.126709 1.012989 0.056681 0.028 Uiso 1 1 calc R U . . .
C56 C 0.22048(7) 1.13286(12) 0.05682(5) 0.0232(3) Uani 1 1 d . . . . .
H56A H 0.204427 1.186964 0.091644 0.028 Uiso 1 1 calc R U . . .
H56B H 0.206129 1.179707 0.018642 0.028 Uiso 1 1 calc R U . . .
C57 C 0.30509(7) 1.11524(12) 0.06054(5) 0.0226(2) Uani 1 1 d . . . . .
H57A H 0.329473 1.202713 0.061112 0.027 Uiso 1 1 calc R U . . .
H57B H 0.321516 1.067318 0.023967 0.027 Uiso 1 1 calc R U . . .
C58 C 0.32903(6) 1.03867(12) 0.11793(5) 0.0207(2) Uani 1 1 d . . . . .
H58A H 0.383642 1.023867 0.118230 0.025 Uiso 1 1 calc R U . . .
H58B H 0.317138 1.090477 0.154647 0.025 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
C1 C2 1.5551(14) . ?
C1 C12 1.5547(15) . ?
C1 C21 1.5348(15) . ?
C1 C41 1.5305(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5142(15) . ?
C3 C4 1.3946(15) . ?
C3 C8 1.3946(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.3875(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.3877(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3904(17) . ?
C8 H8 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5167(16) . ?
C13 C14 1.3931(16) . ?
C13 C18 1.3981(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.3889(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3879(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.3845(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3870(17) . ?
C18 H18 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 O22 1.4327(12) . ?
O22 C23 1.4221(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5375(15) . ?
C24 O25 1.2304(14) . ?
C24 N26 1.3560(14) . ?
N26 C27 1.4737(14) . ?
N26 C33 1.4803(13) . ?
C27 H27 1.0000 . ?
C27 C28 1.5264(15) . ?
C27 C32 1.5341(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.5265(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5288(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.5251(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.5291(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 1.0000 . ?
C33 C34 1.5341(15) . ?
C33 C38 1.5305(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.5295(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.5246(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.5244(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.5287(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 O42 1.4331(12) . ?
O42 C43 1.4275(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.5278(15) . ?
C44 O45 1.2338(14) . ?
C44 N46 1.3548(13) . ?
N46 C47 1.4767(14) . ?
N46 C53 1.4785(13) . ?
C47 H47 1.0000 . ?
C47 C48 1.5341(14) . ?
C47 C52 1.5335(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.5325(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.5278(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.5289(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.5295(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53 1.0000 . ?
C53 C54 1.5276(14) . ?
C53 C58 1.5280(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.5263(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.5241(18) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.5266(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.5293(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?

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
C12 C1 C2 109.22(9) . . ?
C21 C1 C2 110.91(9) . . ?
C21 C1 C12 108.51(8) . . ?
C41 C1 C2 109.03(8) . . ?
C41 C1 C12 111.12(9) . . ?
C41 C1 C21 108.06(9) . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 C1 116.90(9) . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C4 C3 C2 120.89(10) . . ?
C4 C3 C8 117.53(11) . . ?
C8 C3 C2 121.56(10) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.59(11) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.13(11) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.30(12) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.36(12) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.07(11) . . ?
C7 C8 H8 119.5 . . ?
C1 C12 H12A 107.8 . . ?
C1 C12 H12B 107.8 . . ?
H12A C12 H12B 107.1 . . ?
C13 C12 C1 117.98(9) . . ?
C13 C12 H12A 107.8 . . ?
C13 C12 H12B 107.8 . . ?
C14 C13 C12 121.14(10) . . ?
C14 C13 C18 117.27(11) . . ?
C18 C13 C12 121.50(10) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.54(11) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.28(11) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.02(11) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.46(11) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.41(11) . . ?
C17 C18 H18 119.3 . . ?
C1 C21 H21A 109.8 . . ?
C1 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O22 C21 C1 109.27(9) . . ?
O22 C21 H21A 109.8 . . ?
O22 C21 H21B 109.8 . . ?
C23 O22 C21 113.24(8) . . ?
O22 C23 H23A 108.3 . . ?
O22 C23 H23B 108.3 . . ?
O22 C23 C24 115.87(9) . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
O25 C24 C23 118.09(10) . . ?
O25 C24 N26 123.32(10) . . ?
N26 C24 C23 118.58(10) . . ?
C24 N26 C27 122.23(9) . . ?
C24 N26 C33 120.22(9) . . ?
C27 N26 C33 117.29(8) . . ?
N26 C27 H27 107.2 . . ?
N26 C27 C28 112.61(9) . . ?
N26 C27 C32 111.36(9) . . ?
C28 C27 H27 107.2 . . ?
C28 C27 C32 110.92(9) . . ?
C32 C27 H27 107.2 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C27 C28 C29 109.78(9) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.16(9) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 C29 111.97(9) . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.74(9) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C27 C32 H32A 109.7 . . ?
C27 C32 H32B 109.7 . . ?
C31 C32 C27 109.91(9) . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
N26 C33 H33 106.3 . . ?
N26 C33 C34 111.88(9) . . ?
N26 C33 C38 114.18(9) . . ?
C34 C33 H33 106.3 . . ?
C38 C33 H33 106.3 . . ?
C38 C33 C34 111.39(9) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.46(9) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.02(10) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 C35 110.99(10) . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.28(9) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C33 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C37 C38 C33 110.02(9) . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C1 C41 H41A 109.8 . . ?
C1 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O42 C41 C1 109.60(8) . . ?
O42 C41 H41A 109.7 . . ?
O42 C41 H41B 109.7 . . ?
C43 O42 C41 111.45(8) . . ?
O42 C43 H43A 109.4 . . ?
O42 C43 H43B 109.4 . . ?
O42 C43 C44 111.09(8) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
O45 C44 C43 117.89(9) . . ?
O45 C44 N46 123.13(10) . . ?
N46 C44 C43 118.97(10) . . ?
C44 N46 C47 123.67(9) . . ?
C44 N46 C53 119.88(9) . . ?
C47 N46 C53 116.39(8) . . ?
N46 C47 H47 107.3 . . ?
N46 C47 C48 111.32(9) . . ?
N46 C47 C52 111.44(9) . . ?
C48 C47 H47 107.3 . . ?
C52 C47 H47 107.3 . . ?
C52 C47 C48 112.03(9) . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 C47 111.56(9) . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 C48 111.23(9) . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 C51 110.80(9) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C50 C51 C52 110.97(9) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C51 C52 C47 110.77(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
N46 C53 H53 106.0 . . ?
N46 C53 C54 113.43(8) . . ?
N46 C53 C58 112.71(9) . . ?
C54 C53 H53 106.0 . . ?
C54 C53 C58 112.00(9) . . ?
C58 C53 H53 106.0 . . ?
C53 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 C53 109.71(9) . . ?
C55 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 C54 111.08(10) . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 C57 110.52(9) . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C56 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C56 C57 C58 110.97(9) . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
C53 C58 C57 110.06(9) . . ?
C53 C58 H58A 109.6 . . ?
C53 C58 H58B 109.6 . . ?
C57 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.2 . . ?

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
C1 C2 C3 C4 97.93(13) . . . . ?
C1 C2 C3 C8 -84.13(13) . . . . ?
C1 C12 C13 C14 -99.59(12) . . . . ?
C1 C12 C13 C18 84.03(13) . . . . ?
C1 C21 O22 C23 -164.29(8) . . . . ?
C1 C41 O42 C43 175.29(9) . . . . ?
C2 C1 C12 C13 57.89(12) . . . . ?
C2 C1 C21 O22 60.91(11) . . . . ?
C2 C1 C41 O42 -179.58(9) . . . . ?
C2 C3 C4 C5 178.64(12) . . . . ?
C2 C3 C8 C7 -179.29(11) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C3 C8 C7 -1.28(18) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
C6 C7 C8 C3 1.0(2) . . . . ?
C8 C3 C4 C5 0.62(18) . . . . ?
C12 C1 C2 C3 -178.90(9) . . . . ?
C12 C1 C21 O22 -59.05(11) . . . . ?
C12 C1 C41 O42 -59.15(12) . . . . ?
C12 C13 C14 C15 -177.53(10) . . . . ?
C12 C13 C18 C17 176.18(10) . . . . ?
C13 C14 C15 C16 1.68(17) . . . . ?
C14 C13 C18 C17 -0.34(16) . . . . ?
C14 C15 C16 C17 -0.98(17) . . . . ?
C15 C16 C17 C18 -0.34(17) . . . . ?
C16 C17 C18 C13 1.01(17) . . . . ?
C18 C13 C14 C15 -1.00(16) . . . . ?
C21 C1 C2 C3 61.56(12) . . . . ?
C21 C1 C12 C13 178.90(9) . . . . ?
C21 C1 C41 O42 59.79(11) . . . . ?
C21 O22 C23 C24 -60.91(12) . . . . ?
O22 C23 C24 O25 126.26(11) . . . . ?
O22 C23 C24 N26 -52.68(13) . . . . ?
C23 C24 N26 C27 -15.55(14) . . . . ?
C23 C24 N26 C33 170.51(9) . . . . ?
C24 N26 C27 C28 123.26(11) . . . . ?
C24 N26 C27 C32 -111.42(11) . . . . ?
C24 N26 C33 C34 -62.41(13) . . . . ?
C24 N26 C33 C38 65.26(13) . . . . ?
O25 C24 N26 C27 165.57(10) . . . . ?
O25 C24 N26 C33 -8.37(16) . . . . ?
N26 C27 C28 C29 -175.76(8) . . . . ?
N26 C27 C32 C31 174.81(9) . . . . ?
N26 C33 C34 C35 -174.41(10) . . . . ?
N26 C33 C38 C37 175.55(9) . . . . ?
C27 N26 C33 C34 123.35(10) . . . . ?
C27 N26 C33 C38 -108.98(11) . . . . ?
C27 C28 C29 C30 -56.21(12) . . . . ?
C28 C27 C32 C31 -58.92(11) . . . . ?
C28 C29 C30 C31 55.02(13) . . . . ?
C29 C30 C31 C32 -54.95(12) . . . . ?
C30 C31 C32 C27 56.35(12) . . . . ?
C32 C27 C28 C29 58.68(12) . . . . ?
C33 N26 C27 C28 -62.63(12) . . . . ?
C33 N26 C27 C32 62.69(12) . . . . ?
C33 C34 C35 C36 -55.93(14) . . . . ?
C34 C33 C38 C37 -56.53(12) . . . . ?
C34 C35 C36 C37 56.31(14) . . . . ?
C35 C36 C37 C38 -56.80(14) . . . . ?
C36 C37 C38 C33 56.55(13) . . . . ?
C38 C33 C34 C35 56.45(13) . . . . ?
C41 C1 C2 C3 -57.31(12) . . . . ?
C41 C1 C12 C13 -62.43(12) . . . . ?
C41 C1 C21 O22 -179.64(8) . . . . ?
C41 O42 C43 C44 166.61(9) . . . . ?
O42 C43 C44 O45 -123.80(10) . . . . ?
O42 C43 C44 N46 57.10(13) . . . . ?
C43 C44 N46 C47 6.86(15) . . . . ?
C43 C44 N46 C53 -176.26(9) . . . . ?
C44 N46 C47 C48 -117.24(11) . . . . ?
C44 N46 C47 C52 116.91(11) . . . . ?
C44 N46 C53 C54 -68.46(12) . . . . ?
C44 N46 C53 C58 60.13(12) . . . . ?
O45 C44 N46 C47 -172.20(10) . . . . ?
O45 C44 N46 C53 4.69(16) . . . . ?
N46 C47 C48 C49 -178.71(9) . . . . ?
N46 C47 C52 C51 179.72(8) . . . . ?
N46 C53 C54 C55 -174.43(9) . . . . ?
N46 C53 C58 C57 174.36(9) . . . . ?
C47 N46 C53 C54 108.65(10) . . . . ?
C47 N46 C53 C58 -122.76(10) . . . . ?
C47 C48 C49 C50 54.07(12) . . . . ?
C48 C47 C52 C51 54.26(12) . . . . ?
C48 C49 C50 C51 -56.44(13) . . . . ?
C49 C50 C51 C52 57.83(12) . . . . ?
C50 C51 C52 C47 -56.47(12) . . . . ?
C52 C47 C48 C49 -53.18(12) . . . . ?
C53 N46 C47 C48 65.78(11) . . . . ?
C53 N46 C47 C52 -60.08(11) . . . . ?
C53 C54 C55 C56 -56.93(12) . . . . ?
C54 C53 C58 C57 -56.31(12) . . . . ?
C54 C55 C56 C57 57.73(12) . . . . ?
C55 C56 C57 C58 -57.14(13) . . . . ?
C56 C57 C58 C53 56.04(13) . . . . ?
C58 C53 C54 C55 56.62(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
