# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_191009_otp_0m
_database_code_depnum_ccdc_archive 'CCDC 2052553'
loop_
_audit_author_name
_audit_author_address
OTP-OMeDPA
;Zhejiang University
China
;
_audit_update_record             
;
2020-12-26 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_date             2019-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H68 N4 O8'
_chemical_formula_sum            'C80 H68 N4 O8'
_chemical_formula_weight         1213.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.1843(4)
_cell_length_b                   15.6772(4)
_cell_length_c                   16.7764(5)
_cell_angle_alpha                105.1370(10)
_cell_angle_beta                 94.3000(10)
_cell_angle_gamma                105.2660(10)
_cell_volume                     3190.44(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9001
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1536 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.9521.
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    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.095
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11506
_reflns_number_total             14065
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         14065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.052
_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)+(0.0475P)²+1.1287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C17(H17), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27), C29(H29), C30(H30),
  C33(H33), C34(H34), C36(H36), C37(H37), C40(H40), C41(H41), C43(H43),
 C44(H44), C47(H47), C48(H48), C50(H50), C51(H51), C54(H54), C55(H55), C57(H57),
  C58(H58), C61(H61), C62(H62), C64(H64), C65(H65), C68(H68), C69(H69),
 C71(H71), C72(H72), C75(H75), C76(H76), C78(H78), C79(H79)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C), C52(H52A,H52B,
 H52C), C59(H59A,H59B,H59C), C66(H66A,H66B,H66C), C73(H73A,H73B,H73C), C80(H80A,
 H80B,H80C)
;
_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 0.48785(11) -0.15737(8) 0.28200(8) 0.0501(3) Uani 1 1 d . . . . .
O2 O 0.06309(9) -0.03916(8) -0.14409(7) 0.0407(3) Uani 1 1 d . . . . .
O3 O 0.45030(10) 0.46469(11) -0.14427(8) 0.0565(4) Uani 1 1 d . . . . .
O4 O -0.29594(9) 0.32666(9) -0.17514(8) 0.0452(3) Uani 1 1 d . . . . .
O5 O 0.02804(11) 0.10962(8) 0.74178(8) 0.0445(3) Uani 1 1 d . . . . .
O6 O 0.26862(10) 0.77285(8) 0.80778(8) 0.0463(3) Uani 1 1 d . . . . .
O7 O 0.17470(9) 0.89469(8) 0.62226(8) 0.0419(3) Uani 1 1 d . . . . .
O8 O 0.89030(9) 0.97263(8) 0.56110(9) 0.0499(3) Uani 1 1 d . . . . .
N1 N 0.38285(10) 0.09498(8) 0.13428(7) 0.0270(3) Uani 1 1 d . . . . .
N2 N 0.09245(9) 0.35673(9) 0.00472(7) 0.0284(3) Uani 1 1 d . . . . .
N3 N 0.14512(11) 0.40509(8) 0.60782(7) 0.0345(3) Uani 1 1 d . . . . .
N4 N 0.47301(9) 0.74281(8) 0.46685(8) 0.0264(2) Uani 1 1 d . . . . .
C1 C 0.39269(10) 0.35974(9) 0.29071(8) 0.0197(2) Uani 1 1 d . . . . .
C2 C 0.47667(11) 0.32144(9) 0.29804(8) 0.0230(3) Uani 1 1 d . . . . .
H2 H 0.537176 0.355771 0.339349 0.028 Uiso 1 1 calc R . . . .
C3 C 0.47473(11) 0.23554(9) 0.24737(8) 0.0242(3) Uani 1 1 d . . . . .
H3 H 0.533844 0.212526 0.253270 0.029 Uiso 1 1 calc R . . . .
C4 C 0.38549(11) 0.18285(9) 0.18755(8) 0.0230(3) Uani 1 1 d . . . . .
C5 C 0.30152(10) 0.21969(9) 0.18044(8) 0.0225(3) Uani 1 1 d . . . . .
H5 H 0.239974 0.183914 0.140635 0.027 Uiso 1 1 calc R . . . .
C6 C 0.30412(10) 0.30735(9) 0.22959(8) 0.0200(2) Uani 1 1 d . . . . .
C7 C 0.21356(10) 0.34129(8) 0.20598(8) 0.0195(2) Uani 1 1 d . . . . .
C8 C 0.19336(10) 0.33802(9) 0.12199(8) 0.0220(3) Uani 1 1 d . . . . .
H8 H 0.241894 0.321846 0.085961 0.026 Uiso 1 1 calc R . . . .
C9 C 0.10465(11) 0.35761(9) 0.08912(8) 0.0227(3) Uani 1 1 d . . . . .
C10 C 0.03214(11) 0.37813(9) 0.14254(8) 0.0242(3) Uani 1 1 d . . . . .
H10 H -0.030510 0.389460 0.121690 0.029 Uiso 1 1 calc R . . . .
C11 C 0.05193(10) 0.38189(9) 0.22595(8) 0.0227(3) Uani 1 1 d . . . . .
H11 H 0.002289 0.396689 0.261419 0.027 Uiso 1 1 calc R . . . .
C12 C 0.14236(10) 0.36471(8) 0.25998(8) 0.0202(3) Uani 1 1 d . . . . .
C13 C 0.15370(10) 0.36690(9) 0.34939(8) 0.0203(3) Uani 1 1 d . . . . .
C14 C 0.06716(11) 0.31595(9) 0.37796(8) 0.0243(3) Uani 1 1 d . . . . .
H14 H 0.008685 0.273411 0.338289 0.029 Uiso 1 1 calc R . . . .
C15 C 0.06442(11) 0.32580(10) 0.46224(9) 0.0275(3) Uani 1 1 d . . . . .
H15 H 0.004513 0.290799 0.479787 0.033 Uiso 1 1 calc R . . . .
C16 C 0.14963(12) 0.38705(9) 0.52081(8) 0.0262(3) Uani 1 1 d . . . . .
C17 C 0.23890(11) 0.43345(9) 0.49325(8) 0.0241(3) Uani 1 1 d . . . . .
H17 H 0.299477 0.471672 0.533103 0.029 Uiso 1 1 calc R . . . .
C18 C 0.24199(10) 0.42543(8) 0.40871(8) 0.0201(3) Uani 1 1 d . . . . .
C19 C 0.33693(10) 0.48870(9) 0.38893(8) 0.0194(2) Uani 1 1 d . . . . .
C20 C 0.35974(10) 0.58260(9) 0.43179(8) 0.0214(3) Uani 1 1 d . . . . .
H20 H 0.311013 0.602459 0.465788 0.026 Uiso 1 1 calc R . . . .
C21 C 0.45198(10) 0.64812(9) 0.42618(8) 0.0217(3) Uani 1 1 d . . . . .
C22 C 0.52409(10) 0.61631(9) 0.37799(8) 0.0236(3) Uani 1 1 d . . . . .
H22 H 0.588600 0.658801 0.374259 0.028 Uiso 1 1 calc R . . . .
C23 C 0.50212(10) 0.52379(9) 0.33595(8) 0.0224(3) Uani 1 1 d . . . . .
H23 H 0.552580 0.503942 0.303977 0.027 Uiso 1 1 calc R . . . .
C24 C 0.40805(10) 0.45789(8) 0.33862(8) 0.0194(2) Uani 1 1 d . . . . .
C25 C 0.41093(11) 0.03078(9) 0.17262(9) 0.0272(3) Uani 1 1 d . . . . .
C26 C 0.37665(12) 0.01928(10) 0.24670(9) 0.0305(3) Uani 1 1 d . . . . .
H26 H 0.334782 0.055561 0.273769 0.037 Uiso 1 1 calc R . . . .
C27 C 0.40304(14) -0.04443(11) 0.28111(10) 0.0365(3) Uani 1 1 d . . . . .
H27 H 0.379770 -0.051472 0.331893 0.044 Uiso 1 1 calc R . . . .
C28 C 0.46351(13) -0.09821(10) 0.24163(10) 0.0362(4) Uani 1 1 d . . . . .
C29 C 0.49633(13) -0.08874(11) 0.16707(11) 0.0379(4) Uani 1 1 d . . . . .
H29 H 0.536201 -0.126507 0.139129 0.045 Uiso 1 1 calc R . . . .
C30 C 0.47054(13) -0.02351(10) 0.13331(10) 0.0341(3) Uani 1 1 d . . . . .
H30 H 0.494149 -0.016207 0.082702 0.041 Uiso 1 1 calc R . . . .
C31 C 0.54938(18) -0.21377(14) 0.24359(15) 0.0593(6) Uani 1 1 d . . . . .
H31A H 0.510978 -0.253473 0.188543 0.089 Uiso 1 1 calc GR . . . .
H31B H 0.561929 -0.252293 0.278604 0.089 Uiso 1 1 calc GR . . . .
H31C H 0.617725 -0.174497 0.237107 0.089 Uiso 1 1 calc GR . . . .
C32 C 0.30184(11) 0.05558(9) 0.06214(8) 0.0254(3) Uani 1 1 d . . . . .
C33 C 0.21832(12) -0.02241(10) 0.05426(9) 0.0316(3) Uani 1 1 d . . . . .
H33 H 0.216199 -0.053271 0.096167 0.038 Uiso 1 1 calc R . . . .
C34 C 0.13716(13) -0.05652(10) -0.01416(10) 0.0347(3) Uani 1 1 d . . . . .
H34 H 0.080359 -0.110307 -0.018775 0.042 Uiso 1 1 calc R . . . .
C35 C 0.13957(12) -0.01193(10) -0.07521(9) 0.0301(3) Uani 1 1 d . . . . .
C36 C 0.22360(13) 0.06620(11) -0.06855(9) 0.0360(3) Uani 1 1 d . . . . .
H36 H 0.225691 0.096974 -0.110511 0.043 Uiso 1 1 calc R . . . .
C37 C 0.30419(13) 0.09898(10) -0.00060(9) 0.0331(3) Uani 1 1 d . . . . .
H37 H 0.361916 0.151839 0.003269 0.040 Uiso 1 1 calc R . . . .
C38 C -0.01734(17) -0.12342(14) -0.15690(14) 0.0610(6) Uani 1 1 d . . . . .
H38A H -0.066280 -0.135894 -0.208308 0.092 Uiso 1 1 calc GR . . . .
H38B H -0.056655 -0.119117 -0.109409 0.092 Uiso 1 1 calc GR . . . .
H38C H 0.015134 -0.173705 -0.161878 0.092 Uiso 1 1 calc GR . . . .
C39 C 0.18651(11) 0.38588(10) -0.03105(8) 0.0262(3) Uani 1 1 d . . . . .
C40 C 0.25466(13) 0.47445(11) 0.00063(9) 0.0336(3) Uani 1 1 d . . . . .
H40 H 0.240262 0.515831 0.047801 0.040 Uiso 1 1 calc R . . . .
C41 C 0.34398(13) 0.50415(12) -0.03526(10) 0.0384(4) Uani 1 1 d . . . . .
H41 H 0.390385 0.565277 -0.012838 0.046 Uiso 1 1 calc R . . . .
C42 C 0.36463(13) 0.44361(13) -0.10415(10) 0.0378(4) Uani 1 1 d . . . . .
C43 C 0.29579(14) 0.35537(13) -0.13663(10) 0.0417(4) Uani 1 1 d . . . . .
H43 H 0.309189 0.314374 -0.184583 0.050 Uiso 1 1 calc R . . . .
C44 C 0.20772(13) 0.32602(11) -0.10022(9) 0.0338(3) Uani 1 1 d . . . . .
H44 H 0.161593 0.264781 -0.122553 0.041 Uiso 1 1 calc R . . . .
C45 C 0.51634(15) 0.55740(17) -0.11970(13) 0.0616(6) Uani 1 1 d . . . . .
H45A H 0.574374 0.562817 -0.153038 0.092 Uiso 1 1 calc GR . . . .
H45B H 0.546053 0.575461 -0.060363 0.092 Uiso 1 1 calc GR . . . .
H45C H 0.474258 0.598045 -0.128691 0.092 Uiso 1 1 calc GR . . . .
C46 C -0.00605(11) 0.35081(10) -0.04040(8) 0.0242(3) Uani 1 1 d . . . . .
C47 C -0.01006(12) 0.40648(10) -0.09190(9) 0.0272(3) Uani 1 1 d . . . . .
H47 H 0.053336 0.450763 -0.094948 0.033 Uiso 1 1 calc R . . . .
C48 C -0.10493(12) 0.39878(10) -0.13910(9) 0.0286(3) Uani 1 1 d . . . . .
H48 H -0.105738 0.436792 -0.174790 0.034 Uiso 1 1 calc R . . . .
C49 C -0.19803(12) 0.33597(10) -0.13423(9) 0.0305(3) Uani 1 1 d . . . . .
C50 C -0.19572(12) 0.27900(11) -0.08318(10) 0.0334(3) Uani 1 1 d . . . . .
H50 H -0.259375 0.235080 -0.080041 0.040 Uiso 1 1 calc R . . . .
C51 C -0.10056(12) 0.28649(10) -0.03706(9) 0.0310(3) Uani 1 1 d . . . . .
H51 H -0.099509 0.247254 -0.002573 0.037 Uiso 1 1 calc R . . . .
C52 C -0.29862(16) 0.38302(15) -0.22970(12) 0.0532(5) Uani 1 1 d . . . . .
H52A H -0.254208 0.369382 -0.272813 0.080 Uiso 1 1 calc GR . . . .
H52B H -0.271431 0.448402 -0.197352 0.080 Uiso 1 1 calc GR . . . .
H52C H -0.372062 0.369828 -0.256249 0.080 Uiso 1 1 calc GR . . . .
C53 C 0.11079(12) 0.32886(9) 0.64074(8) 0.0279(3) Uani 1 1 d . . . . .
C54 C 0.16440(12) 0.26248(10) 0.63011(9) 0.0299(3) Uani 1 1 d . . . . .
H54 H 0.222834 0.267438 0.599983 0.036 Uiso 1 1 calc R . . . .
C55 C 0.13343(13) 0.18912(10) 0.66303(9) 0.0324(3) Uani 1 1 d . . . . .
H55 H 0.170404 0.143819 0.655208 0.039 Uiso 1 1 calc R . . . .
C56 C 0.04845(13) 0.18154(10) 0.70746(9) 0.0305(3) Uani 1 1 d . . . . .
C57 C -0.00669(13) 0.24638(10) 0.71702(10) 0.0350(3) Uani 1 1 d . . . . .
H57 H -0.065736 0.240889 0.746486 0.042 Uiso 1 1 calc R . . . .
C58 C 0.02446(13) 0.31966(10) 0.68339(10) 0.0343(3) Uani 1 1 d . . . . .
H58 H -0.013882 0.363918 0.689735 0.041 Uiso 1 1 calc R . . . .
C59 C -0.0682(2) 0.09038(14) 0.77543(15) 0.0648(7) Uani 1 1 d . . . . .
H59A H -0.128363 0.079768 0.732409 0.097 Uiso 1 1 calc GR . . . .
H59B H -0.066278 0.143015 0.822977 0.097 Uiso 1 1 calc GR . . . .
H59C H -0.076282 0.035060 0.794137 0.097 Uiso 1 1 calc GR . . . .
C60 C 0.17596(11) 0.49704(9) 0.66053(9) 0.0269(3) Uani 1 1 d . . . . .
C61 C 0.21473(12) 0.51825(10) 0.74480(9) 0.0315(3) Uani 1 1 d . . . . .
H61 H 0.220284 0.470017 0.767753 0.038 Uiso 1 1 calc R . . . .
C62 C 0.24565(13) 0.60928(11) 0.79633(9) 0.0340(3) Uani 1 1 d . . . . .
H62 H 0.270922 0.622465 0.854059 0.041 Uiso 1 1 calc R . . . .
C63 C 0.23956(12) 0.68025(10) 0.76350(10) 0.0325(3) Uani 1 1 d . . . . .
C64 C 0.20036(12) 0.65974(10) 0.67935(10) 0.0322(3) Uani 1 1 d . . . . .
H64 H 0.196017 0.708247 0.656394 0.039 Uiso 1 1 calc R . . . .
C65 C 0.16768(12) 0.56952(10) 0.62884(9) 0.0293(3) Uani 1 1 d . . . . .
H65 H 0.139170 0.556424 0.571784 0.035 Uiso 1 1 calc R . . . .
C66 C 0.31675(18) 0.79807(14) 0.89212(12) 0.0565(5) Uani 1 1 d . . . . .
H66A H 0.382295 0.779900 0.894727 0.085 Uiso 1 1 calc GR . . . .
H66B H 0.267609 0.766652 0.923598 0.085 Uiso 1 1 calc GR . . . .
H66C H 0.333672 0.865134 0.916442 0.085 Uiso 1 1 calc GR . . . .
C67 C 0.39535(11) 0.77948(9) 0.50637(9) 0.0245(3) Uani 1 1 d . . . . .
C68 C 0.29749(12) 0.77109(10) 0.46246(10) 0.0323(3) Uani 1 1 d . . . . .
H68 H 0.280134 0.738628 0.404540 0.039 Uiso 1 1 calc R . . . .
C69 C 0.22553(12) 0.80984(10) 0.50284(10) 0.0340(3) Uani 1 1 d . . . . .
H69 H 0.158506 0.803028 0.472744 0.041 Uiso 1 1 calc R . . . .
C70 C 0.25087(12) 0.85876(10) 0.58738(10) 0.0305(3) Uani 1 1 d . . . . .
C71 C 0.34867(12) 0.86938(11) 0.63081(10) 0.0331(3) Uani 1 1 d . . . . .
H71 H 0.367334 0.904102 0.688147 0.040 Uiso 1 1 calc R . . . .
C72 C 0.41930(12) 0.82903(10) 0.59013(9) 0.0303(3) Uani 1 1 d . . . . .
H72 H 0.486008 0.835533 0.620536 0.036 Uiso 1 1 calc R . . . .
C73 C 0.20411(17) 0.95160(15) 0.70696(12) 0.0545(5) Uani 1 1 d . . . . .
H73A H 0.268112 1.002665 0.711688 0.082 Uiso 1 1 calc GR . . . .
H73B H 0.218568 0.914653 0.742977 0.082 Uiso 1 1 calc GR . . . .
H73C H 0.145836 0.976526 0.724360 0.082 Uiso 1 1 calc GR . . . .
C74 C 0.58110(11) 0.79964(9) 0.49312(8) 0.0244(3) Uani 1 1 d . . . . .
C75 C 0.61168(12) 0.88345(10) 0.47462(10) 0.0313(3) Uani 1 1 d . . . . .
H75 H 0.561263 0.901682 0.444576 0.038 Uiso 1 1 calc R . . . .
C76 C 0.71504(13) 0.94014(10) 0.49980(11) 0.0364(4) Uani 1 1 d . . . . .
H76 H 0.735309 0.997624 0.487641 0.044 Uiso 1 1 calc R . . . .
C77 C 0.78918(12) 0.91356(10) 0.54266(10) 0.0335(3) Uani 1 1 d . . . . .
C78 C 0.75888(12) 0.83113(10) 0.56368(9) 0.0306(3) Uani 1 1 d . . . . .
H78 H 0.809123 0.813440 0.594457 0.037 Uiso 1 1 calc R . . . .
C79 C 0.65408(11) 0.77499(10) 0.53903(9) 0.0274(3) Uani 1 1 d . . . . .
H79 H 0.632550 0.719188 0.553925 0.033 Uiso 1 1 calc R . . . .
C80 C 0.97307(14) 0.93528(13) 0.57930(14) 0.0501(5) Uani 1 1 d . . . . .
H80A H 0.965251 0.877439 0.535730 0.075 Uiso 1 1 calc GR . . . .
H80B H 0.969186 0.923032 0.633535 0.075 Uiso 1 1 calc GR . . . .
H80C H 1.042016 0.979516 0.581215 0.075 Uiso 1 1 calc GR . . . .


_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 C28 1.3689(18) . ?
O1 C31 1.419(2) . ?
O2 C35 1.3694(17) . ?
O2 C38 1.413(2) . ?
O3 C42 1.3680(19) . ?
O3 C45 1.417(3) . ?
O4 C49 1.3691(18) . ?
O4 C52 1.433(2) . ?
O5 C56 1.3702(17) . ?
O5 C59 1.419(2) . ?
O6 C63 1.3810(18) . ?
O6 C66 1.415(2) . ?
O7 C70 1.3719(18) . ?
O7 C73 1.428(2) . ?
O8 C77 1.3672(18) . ?
O8 C80 1.417(2) . ?
N1 C4 1.4230(16) . ?
N1 C25 1.4360(18) . ?
N1 C32 1.4337(18) . ?
N2 C9 1.4090(17) . ?
N2 C39 1.4364(18) . ?
N2 C46 1.4214(17) . ?
N3 C16 1.4213(17) . ?
N3 C53 1.4267(18) . ?
N3 C60 1.4132(18) . ?
N4 C21 1.4042(16) . ?
N4 C67 1.4252(17) . ?
N4 C74 1.4321(17) . ?
C1 C2 1.4034(18) . ?
C1 C6 1.4018(18) . ?
C1 C24 1.4901(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3847(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3971(19) . ?
C4 C5 1.3880(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3960(18) . ?
C6 C7 1.4965(17) . ?
C7 C8 1.3992(18) . ?
C7 C12 1.4043(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3954(18) . ?
C9 C10 1.4001(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.3869(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.4027(18) . ?
C12 C13 1.4866(17) . ?
C13 C14 1.4041(18) . ?
C13 C18 1.4051(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.3861(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 C17 1.3910(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.3955(18) . ?
C18 C19 1.4970(17) . ?
C19 C20 1.3987(17) . ?
C19 C24 1.4034(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.3974(18) . ?
C21 C22 1.4001(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.3781(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.4019(18) . ?
C25 C26 1.393(2) . ?
C25 C30 1.383(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(2) . ?
C28 C29 1.385(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(2) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.382(2) . ?
C32 C37 1.393(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(2) . ?
C35 C36 1.391(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(2) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.380(2) . ?
C39 C44 1.387(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(2) . ?
C42 C43 1.380(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(2) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.3864(19) . ?
C46 C51 1.397(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(2) . ?
C49 C50 1.393(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(2) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.387(2) . ?
C53 C58 1.385(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(2) . ?
C56 C57 1.382(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.390(2) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.388(2) . ?
C60 C65 1.399(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(2) . ?
C63 C64 1.389(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.379(2) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.394(2) . ?
C67 C72 1.383(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.392(2) . ?
C70 C71 1.380(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.383(2) . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.3922(19) . ?
C74 C79 1.381(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.380(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.383(2) . ?
C77 C78 1.393(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(2) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
C28 O1 C31 117.32(15) . . ?
C35 O2 C38 117.09(13) . . ?
C42 O3 C45 117.91(16) . . ?
C49 O4 C52 116.55(14) . . ?
C56 O5 C59 117.12(14) . . ?
C63 O6 C66 117.32(14) . . ?
C70 O7 C73 116.29(13) . . ?
C77 O8 C80 116.50(13) . . ?
C4 N1 C25 117.60(11) . . ?
C4 N1 C32 116.88(11) . . ?
C32 N1 C25 116.06(11) . . ?
C9 N2 C39 118.28(11) . . ?
C9 N2 C46 122.95(11) . . ?
C46 N2 C39 116.92(11) . . ?
C16 N3 C53 118.80(11) . . ?
C60 N3 C16 120.23(11) . . ?
C60 N3 C53 120.96(11) . . ?
C21 N4 C67 121.95(11) . . ?
C21 N4 C74 119.32(11) . . ?
C67 N4 C74 115.78(11) . . ?
C2 C1 C24 118.86(11) . . ?
C6 C1 C2 117.54(11) . . ?
C6 C1 C24 122.98(11) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.53(12) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.74(12) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 N1 120.41(12) . . ?
C5 C4 N1 121.41(12) . . ?
C5 C4 C3 118.16(12) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.46(12) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 124.89(11) . . ?
C5 C6 C1 119.53(12) . . ?
C5 C6 C7 115.32(11) . . ?
C8 C7 C6 116.26(11) . . ?
C8 C7 C12 119.45(12) . . ?
C12 C7 C6 123.82(11) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.52(12) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 N2 119.03(12) . . ?
C8 C9 C10 117.85(12) . . ?
C10 C9 N2 123.12(12) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.89(12) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.58(12) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 C13 124.04(12) . . ?
C11 C12 C7 117.66(12) . . ?
C11 C12 C13 118.19(11) . . ?
C14 C13 C12 118.44(11) . . ?
C14 C13 C18 118.04(12) . . ?
C18 C13 C12 123.12(11) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.03(13) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.62(12) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 N3 120.94(13) . . ?
C15 C16 C17 119.00(12) . . ?
C17 C16 N3 120.02(13) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.85(12) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C19 124.38(11) . . ?
C17 C18 C13 119.23(12) . . ?
C17 C18 C19 116.07(11) . . ?
C20 C19 C18 115.93(11) . . ?
C20 C19 C24 119.87(11) . . ?
C24 C19 C18 123.79(11) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.06(12) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 N4 122.03(12) . . ?
C20 C21 C22 117.64(11) . . ?
C22 C21 N4 120.34(12) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.45(12) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.42(12) . . ?
C24 C23 H23 118.8 . . ?
C19 C24 C1 124.65(11) . . ?
C23 C24 C1 117.81(11) . . ?
C23 C24 C19 117.49(11) . . ?
C26 C25 N1 121.85(13) . . ?
C30 C25 N1 119.05(13) . . ?
C30 C25 C26 119.05(13) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.52(14) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.10(15) . . ?
C28 C27 H27 119.9 . . ?
O1 C28 C27 115.54(15) . . ?
O1 C28 C29 124.50(15) . . ?
C29 C28 C27 119.94(14) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.59(15) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 120.76(15) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
O1 C31 H31A 109.5 . . ?
O1 C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N1 122.00(13) . . ?
C33 C32 C37 118.52(13) . . ?
C37 C32 N1 119.42(13) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.07(14) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.81(14) . . ?
C35 C34 H34 120.1 . . ?
O2 C35 C34 124.26(14) . . ?
O2 C35 C36 115.93(13) . . ?
C34 C35 C36 119.80(14) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.84(14) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 120.95(14) . . ?
C36 C37 H37 119.5 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N2 120.77(13) . . ?
C40 C39 C44 119.10(14) . . ?
C44 C39 N2 120.09(13) . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.15(14) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.25(16) . . ?
C42 C41 H41 120.4 . . ?
O3 C42 C41 124.53(17) . . ?
O3 C42 C43 115.76(15) . . ?
C43 C42 C41 119.71(14) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.74(15) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.05(15) . . ?
C43 C44 H44 120.0 . . ?
O3 C45 H45A 109.5 . . ?
O3 C45 H45B 109.5 . . ?
O3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N2 120.60(13) . . ?
C47 C46 C51 118.06(13) . . ?
C51 C46 N2 121.28(12) . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.28(14) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.07(13) . . ?
C49 C48 H48 120.0 . . ?
O4 C49 C48 124.19(14) . . ?
O4 C49 C50 116.20(14) . . ?
C48 C49 C50 119.59(13) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.91(14) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 119.5 . . ?
C50 C51 C46 121.07(14) . . ?
C50 C51 H51 119.5 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N3 119.78(13) . . ?
C58 C53 N3 121.18(14) . . ?
C58 C53 C54 119.04(13) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.51(13) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.15(14) . . ?
C56 C55 H55 119.9 . . ?
O5 C56 C55 115.69(14) . . ?
O5 C56 C57 124.53(14) . . ?
C57 C56 C55 119.74(14) . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.82(14) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 120.72(15) . . ?
C53 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
O5 C59 H59A 109.5 . . ?
O5 C59 H59B 109.5 . . ?
O5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 N3 121.39(13) . . ?
C61 C60 C65 118.08(13) . . ?
C65 C60 N3 120.53(13) . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.06(14) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.07(14) . . ?
C63 C62 H62 120.0 . . ?
O6 C63 C62 125.46(15) . . ?
O6 C63 C64 115.21(14) . . ?
C62 C63 C64 119.33(14) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.55(14) . . ?
C65 C64 H64 119.7 . . ?
C60 C65 H65 119.6 . . ?
C64 C65 C60 120.88(14) . . ?
C64 C65 H65 119.6 . . ?
O6 C66 H66A 109.5 . . ?
O6 C66 H66B 109.5 . . ?
O6 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N4 122.18(13) . . ?
C72 C67 N4 119.27(12) . . ?
C72 C67 C68 118.48(13) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.28(14) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.30(14) . . ?
C70 C69 H69 119.8 . . ?
O7 C70 C69 116.30(14) . . ?
O7 C70 C71 123.92(14) . . ?
C71 C70 C69 119.78(14) . . ?
C70 C71 H71 120.3 . . ?
C70 C71 C72 119.41(14) . . ?
C72 C71 H71 120.3 . . ?
C67 C72 C71 121.73(14) . . ?
C67 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
O7 C73 H73A 109.5 . . ?
O7 C73 H73B 109.5 . . ?
O7 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 N4 118.83(13) . . ?
C79 C74 N4 121.61(12) . . ?
C79 C74 C75 119.51(13) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.19(14) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.23(14) . . ?
C77 C76 H76 119.9 . . ?
O8 C77 C76 115.47(14) . . ?
O8 C77 C78 124.39(15) . . ?
C76 C77 C78 120.14(14) . . ?
C77 C78 H78 120.4 . . ?
C79 C78 C77 119.20(14) . . ?
C79 C78 H78 120.4 . . ?
C74 C79 C78 120.65(13) . . ?
C74 C79 H79 119.7 . . ?
C78 C79 H79 119.7 . . ?
O8 C80 H80A 109.5 . . ?
O8 C80 H80B 109.5 . . ?
O8 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
