# Electronic Supplementary Material (ESI) for RSC Advances.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_zzy10111_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2281404'
loop_
_audit_author_name
_audit_author_address
'Xiuguang Wang'
;Tianjin Normal University
China
;
_audit_update_record             
;
2023-09-10 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H28 N2 O4), 0.125[]'
_chemical_formula_sum            'C68 H56 N4 O8'
_chemical_formula_weight         1057.16
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.9126(9)
_cell_length_b                   18.7706(7)
_cell_length_c                   24.7876(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.958(2)
_cell_angle_gamma                90
_cell_volume                     14792.7(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8759
_cell_measurement_temperature    150
_cell_measurement_theta_max      58.49
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.7839.
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    0.949
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46774
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        59.138
_diffrn_reflns_theta_max         59.138
_diffrn_reflns_theta_min         2.734
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                5607
_reflns_number_total             10546
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10546
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.1283
_refine_ls_restrained_S_all      1.298
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3731
_refine_ls_wR_factor_ref         0.4018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N2, C33
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C61, C62
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C65(H65A,H65B)
4.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C3(H3), C01Q(H01Q), C21(H21), C14(H14), C10(H10), C32(H32), C7(H7),
 C18(H18), C30(H30), C13(H13), C25(H25), C33(H33), C31(H31), C53(H53), C36(H36),
  C56(H56), C50(H50), C64(H64), C51(H51), C47(H47), C55(H55), C40(H40),
 C61(H61), C58(H58), C44(H44), C43(H43), C57(H57)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C34(H34A,H34B,H34C), C67(H67A,H67B,H67C), C41(H41A,H41B,H41C), C66(H66A,H66B,
 H66C)
;
_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
O2 O 0.36080(15) -0.0390(3) 0.5348(2) 0.0885(15) Uani 1 1 d . . . . .
O1 O 0.29345(15) -0.1339(3) 0.6864(2) 0.0880(14) Uani 1 1 d . . . . .
O3 O 0.3119(2) 0.3398(4) 0.2123(2) 0.129(2) Uani 1 1 d . . . . .
O4 O 0.3157(2) 0.5925(4) 0.2490(3) 0.128(2) Uani 1 1 d . . . . .
N1 N 0.30705(19) 0.2127(4) 0.4459(2) 0.0810(16) Uani 1 1 d . . . . .
C29 C 0.3240(2) 0.2613(4) 0.4885(3) 0.0760(19) Uani 1 1 d . . . . .
C11 C 0.2967(2) 0.1403(5) 0.4511(3) 0.079(2) Uani 1 1 d . . . . .
C5 C 0.3273(2) -0.0493(4) 0.5651(3) 0.0738(18) Uani 1 1 d . . . . .
C6 C 0.2899(2) -0.0173(4) 0.5435(3) 0.0775(19) Uani 1 1 d . . . . .
C15 C 0.2754(2) 0.1771(5) 0.3653(3) 0.082(2) Uani 1 1 d . . . . .
C4 C 0.2937(2) -0.0959(4) 0.6400(3) 0.0786(19) Uani 1 1 d . . . . .
C19 C 0.2610(2) 0.1881(5) 0.3093(3) 0.087(2) Uani 1 1 d . . . . .
H19 H 0.248153 0.150647 0.288072 0.105 Uiso 1 1 calc R U . . .
C3 C 0.3287(2) -0.0896(4) 0.6111(3) 0.0737(18) Uani 1 1 d . . . . .
H3 H 0.353965 -0.113478 0.623421 0.088 Uiso 1 1 calc R U . . .
C01Q C 0.2989(2) 0.3030(5) 0.3706(3) 0.088(2) Uani 1 1 d . . . . .
H01Q H 0.311056 0.341407 0.391371 0.106 Uiso 1 1 calc R U . . .
C22 C 0.2913(2) 0.5145(5) 0.3118(3) 0.092(2) Uani 1 1 d . . . . .
C21 C 0.2840(2) 0.4436(4) 0.3254(3) 0.0769(19) Uani 1 1 d . . . . .
H21 H 0.274470 0.434422 0.360001 0.092 Uiso 1 1 calc R U . . .
N2 N 0.3567(3) 0.3543(4) 0.5673(3) 0.111(2) Uani 1 1 d . U . . .
C14 C 0.2671(2) 0.0034(5) 0.4445(3) 0.090(2) Uani 1 1 d . . . . .
H14 H 0.257260 -0.044321 0.442723 0.108 Uiso 1 1 calc R U . . .
C17 C 0.2855(2) 0.3122(5) 0.3162(3) 0.082(2) Uani 1 1 d . . . . .
C10 C 0.3026(2) 0.0966(4) 0.4982(3) 0.0732(18) Uani 1 1 d . . . . .
H10 H 0.316866 0.113228 0.530995 0.088 Uiso 1 1 calc R U . . .
C32 C 0.3604(2) 0.2450(4) 0.5167(3) 0.082(2) Uani 1 1 d . . . . .
H32 H 0.375354 0.202866 0.509102 0.098 Uiso 1 1 calc R U . . .
C7 C 0.2535(3) -0.0300(5) 0.5715(3) 0.089(2) Uani 1 1 d . . . . .
H7 H 0.227311 -0.011886 0.556107 0.107 Uiso 1 1 calc R U . . .
C2 C 0.3971(2) -0.0804(5) 0.5495(4) 0.095(2) Uani 1 1 d . . . . .
H2A H 0.414748 -0.082077 0.519076 0.142 Uiso 1 1 calc R U . . .
H2B H 0.388621 -0.128876 0.558470 0.142 Uiso 1 1 calc R U . . .
H2C H 0.412918 -0.058931 0.580965 0.142 Uiso 1 1 calc R U . . .
C12 C 0.2774(2) 0.1170(5) 0.4018(3) 0.082(2) Uani 1 1 d . . . . .
C18 C 0.2665(3) 0.2552(6) 0.2874(3) 0.093(2) Uani 1 1 d . . . . .
H18 H 0.256697 0.262766 0.250559 0.111 Uiso 1 1 calc R U . . .
C16 C 0.2939(2) 0.2344(5) 0.3947(3) 0.0784(19) Uani 1 1 d . . . . .
C9 C 0.2864(2) 0.0294(5) 0.4931(3) 0.081(2) Uani 1 1 d . . . . .
C20 C 0.2896(2) 0.3860(5) 0.2923(3) 0.093(2) Uani 1 1 d . . . . .
C8 C 0.2538(2) -0.0664(4) 0.6186(3) 0.084(2) Uani 1 1 d . . . . .
C26 C 0.3032(3) 0.3982(6) 0.2423(3) 0.102(3) Uani 1 1 d . . . . .
C23 C 0.2842(2) 0.5727(5) 0.3492(3) 0.084(2) Uani 1 1 d . . . . .
H23A H 0.281604 0.617473 0.328134 0.101 Uiso 1 1 calc R U . . .
H23B H 0.309459 0.577048 0.375106 0.101 Uiso 1 1 calc R U . . .
C24 C 0.3065(2) 0.5233(6) 0.2603(4) 0.096(3) Uani 1 1 d . . . . .
C30 C 0.3029(3) 0.3216(5) 0.4987(3) 0.090(2) Uani 1 1 d . . . . .
H30 H 0.276471 0.331596 0.479600 0.108 Uiso 1 1 calc R U . . .
C13 C 0.2621(3) 0.0461(5) 0.3986(3) 0.089(2) Uani 1 1 d . . . . .
H13 H 0.248583 0.028110 0.365778 0.107 Uiso 1 1 calc R U . . .
C1 C 0.3328(2) -0.1607(5) 0.7082(3) 0.095(2) Uani 1 1 d . . . . .
H1A H 0.341290 -0.200233 0.685788 0.143 Uiso 1 1 calc R U . . .
H1B H 0.330297 -0.177691 0.745212 0.143 Uiso 1 1 calc R U . . .
H1C H 0.353888 -0.122780 0.708803 0.143 Uiso 1 1 calc R U . . .
C25 C 0.3138(3) 0.4691(6) 0.2286(4) 0.102(2) Uani 1 1 d . U . . .
H25 H 0.326476 0.477591 0.195903 0.122 Uiso 1 1 calc R U . . .
C33 C 0.3762(3) 0.2931(5) 0.5587(4) 0.105(2) Uani 1 1 d . U . . .
H33 H 0.401083 0.281150 0.580711 0.126 Uiso 1 1 calc R U . . .
C31 C 0.3197(4) 0.3667(6) 0.5357(4) 0.109(3) Uani 1 1 d . . . . .
H31 H 0.305344 0.410260 0.540719 0.131 Uiso 1 1 calc R U . . .
C27 C 0.3359(4) 0.6026(7) 0.1977(5) 0.142(4) Uani 1 1 d . . . . .
H27A H 0.315410 0.592926 0.166835 0.213 Uiso 1 1 calc R U . . .
H27B H 0.359740 0.569819 0.196849 0.213 Uiso 1 1 calc R U . . .
H27C H 0.345956 0.651816 0.195621 0.213 Uiso 1 1 calc R U . . .
C28 C 0.3235(6) 0.3503(10) 0.1573(6) 0.192(6) Uani 1 1 d . U . . .
H28A H 0.302527 0.380671 0.137367 0.289 Uiso 1 1 calc R U . . .
H28B H 0.324553 0.304015 0.139132 0.289 Uiso 1 1 calc R U . . .
H28C H 0.351159 0.373104 0.158418 0.289 Uiso 1 1 calc R U . . .
O8 O 0.58739(15) 0.1531(3) 0.17023(19) 0.0908(15) Uani 1 1 d . . . . .
O6 O 0.35232(16) 0.1571(3) 0.6223(2) 0.0930(16) Uani 1 1 d . . . . .
O5 O 0.35418(16) -0.0071(4) 0.7734(2) 0.0996(17) Uani 1 1 d . . . . .
O7 O 0.5572(2) 0.3177(3) 0.3135(3) 0.114(2) Uani 1 1 d . . . . .
N4 N 0.45964(16) 0.1147(3) 0.4673(2) 0.0740(15) Uani 1 1 d . . . . .
C49 C 0.4902(2) 0.1575(4) 0.4444(3) 0.0737(19) Uani 1 1 d . . . . .
C48 C 0.5060(2) 0.2066(4) 0.4834(3) 0.082(2) Uani 1 1 d . . . . .
C37 C 0.4160(2) 0.0172(4) 0.7321(3) 0.079(2) Uani 1 1 d . . . . .
C38 C 0.4145(2) 0.0985(4) 0.6553(3) 0.0756(18) Uani 1 1 d . . . . .
N3 N 0.4096(2) -0.0718(4) 0.3936(3) 0.0855(17) Uani 1 1 d . . . . .
C46 C 0.4573(2) 0.1340(4) 0.5217(3) 0.0770(19) Uani 1 1 d . . . . .
C45 C 0.4845(2) 0.1936(4) 0.5331(3) 0.083(2) Uani 1 1 d . . . . .
C39 C 0.3726(2) 0.1108(4) 0.6596(3) 0.082(2) Uani 1 1 d . . . . .
C42 C 0.4383(2) 0.1335(4) 0.6133(3) 0.079(2) Uani 1 1 d . . . . .
C52 C 0.5334(2) 0.2017(4) 0.3794(3) 0.082(2) Uani 1 1 d . . . . .
C63 C 0.5617(2) 0.1116(4) 0.2501(3) 0.0755(18) Uani 1 1 d . . . . .
C62 C 0.5736(2) 0.1679(5) 0.2194(3) 0.0846(19) Uani 1 1 d . U . . .
C53 C 0.50254(19) 0.1558(4) 0.3940(3) 0.0771(19) Uani 1 1 d . . . . .
H53 H 0.490017 0.122865 0.368296 0.093 Uiso 1 1 calc R U . . .
C35 C 0.3728(2) 0.0291(4) 0.7332(3) 0.0787(19) Uani 1 1 d . . . . .
C36 C 0.4356(2) 0.0545(4) 0.6930(3) 0.083(2) Uani 1 1 d . . . . .
H36 H 0.465160 0.049520 0.692263 0.100 Uiso 1 1 calc R U . . .
C56 C 0.4685(2) 0.0002(4) 0.4241(3) 0.081(2) Uani 1 1 d . . . . .
H56 H 0.498169 0.005395 0.428834 0.097 Uiso 1 1 calc R U . . .
C50 C 0.5367(3) 0.2545(4) 0.4693(4) 0.091(2) Uani 1 1 d . . . . .
H50 H 0.548288 0.288690 0.494624 0.109 Uiso 1 1 calc R U . . .
C64 C 0.5501(2) 0.1259(5) 0.3028(3) 0.0780(19) Uani 1 1 d . . . . .
H64 H 0.543172 0.086883 0.324836 0.094 Uiso 1 1 calc R U . . .
C51 C 0.5498(2) 0.2509(4) 0.4182(3) 0.083(2) Uani 1 1 d . . . . .
H51 H 0.570788 0.283246 0.408656 0.099 Uiso 1 1 calc R U . . .
C54 C 0.4416(2) 0.0528(4) 0.4424(3) 0.080(2) Uani 1 1 d . . . . .
C47 C 0.4331(2) 0.1069(4) 0.5593(3) 0.0734(18) Uani 1 1 d . . . . .
H47 H 0.413037 0.070711 0.549662 0.088 Uiso 1 1 calc R U . . .
C55 C 0.4503(2) -0.0589(5) 0.3991(3) 0.087(2) Uani 1 1 d . . . . .
H55 H 0.468445 -0.092862 0.384854 0.105 Uiso 1 1 calc R U . . .
C59 C 0.5482(2) 0.1941(4) 0.3239(3) 0.0780(19) Uani 1 1 d . . . . .
C65 C 0.5618(2) 0.0349(4) 0.2295(3) 0.084(2) Uani 1 1 d . . . . .
H65A H 0.532263 0.019161 0.221684 0.101 Uiso 1 1 calc R U . . .
H65B H 0.575241 0.033962 0.195027 0.101 Uiso 1 1 calc R U . . .
C40 C 0.3510(2) 0.0751(5) 0.6992(3) 0.084(2) Uani 1 1 d . . . . .
H40 H 0.321860 0.083151 0.701885 0.101 Uiso 1 1 calc R U . . .
C60 C 0.5594(2) 0.2493(5) 0.2901(3) 0.089(2) Uani 1 1 d . . . . .
C61 C 0.5726(2) 0.2380(5) 0.2414(3) 0.090(2) Uani 1 1 d . U . . .
H61 H 0.581454 0.277146 0.221009 0.108 Uiso 1 1 calc R U . . .
C58 C 0.3991(2) 0.0409(5) 0.4370(3) 0.086(2) Uani 1 1 d . . . . .
H58 H 0.380162 0.074206 0.450476 0.103 Uiso 1 1 calc R U . . .
C44 C 0.4870(3) 0.2239(5) 0.5838(4) 0.101(3) Uani 1 1 d . . . . .
H44 H 0.503361 0.265456 0.591926 0.121 Uiso 1 1 calc R U . . .
C43 C 0.4644(3) 0.1911(5) 0.6229(3) 0.099(3) Uani 1 1 d . . . . .
H43 H 0.467315 0.209973 0.658599 0.119 Uiso 1 1 calc R U . . .
C57 C 0.3843(3) -0.0218(6) 0.4111(4) 0.101(3) Uani 1 1 d . . . . .
H57 H 0.354773 -0.028979 0.405700 0.121 Uiso 1 1 calc R U . . .
C34 C 0.3100(2) 0.0018(7) 0.7781(4) 0.117(3) Uani 1 1 d . . . . .
H34A H 0.294672 -0.002493 0.742237 0.175 Uiso 1 1 calc R U . . .
H34B H 0.304833 0.048918 0.793194 0.175 Uiso 1 1 calc R U . . .
H34C H 0.300205 -0.035063 0.802094 0.175 Uiso 1 1 calc R U . . .
C67 C 0.6013(3) 0.2132(5) 0.1394(3) 0.099(3) Uani 1 1 d . . . . .
H67A H 0.604708 0.198047 0.102185 0.149 Uiso 1 1 calc R U . . .
H67B H 0.628221 0.230781 0.156224 0.149 Uiso 1 1 calc R U . . .
H67C H 0.580267 0.251331 0.138930 0.149 Uiso 1 1 calc R U . . .
C41 C 0.3110(3) 0.1783(6) 0.6308(4) 0.110(3) Uani 1 1 d . . . . .
H41A H 0.297485 0.198879 0.597405 0.165 Uiso 1 1 calc R U . . .
H41B H 0.311891 0.213919 0.659812 0.165 Uiso 1 1 calc R U . . .
H41C H 0.294883 0.136767 0.641216 0.165 Uiso 1 1 calc R U . . .
C66 C 0.5655(6) 0.3790(6) 0.2791(6) 0.169(6) Uani 1 1 d . . . . .
H66A H 0.543870 0.381384 0.248569 0.253 Uiso 1 1 calc R U . . .
H66B H 0.593222 0.373536 0.265289 0.253 Uiso 1 1 calc R U . . .
H66C H 0.565010 0.422953 0.300339 0.253 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
O2 C5 1.371(8) . ?
O2 C2 1.414(9) . ?
O1 C4 1.355(9) . ?
O1 C1 1.415(9) . ?
O3 C26 1.366(12) . ?
O3 C28 1.456(14) . ?
O4 C24 1.366(12) . ?
O4 C27 1.489(11) . ?
N1 C29 1.463(10) . ?
N1 C11 1.405(10) . ?
N1 C16 1.363(9) . ?
C29 C32 1.340(10) . ?
C29 C30 1.352(11) . ?
C11 C10 1.424(10) . ?
C11 C12 1.393(11) . ?
C5 C6 1.402(10) . ?
C5 C3 1.365(10) . ?
C6 C7 1.424(11) . ?
C6 C9 1.522(11) . ?
C15 C19 1.439(11) . ?
C15 C12 1.443(11) . ?
C15 C16 1.400(12) . ?
C4 C3 1.383(10) . ?
C4 C8 1.445(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(12) . ?
C3 H3 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C17 1.390(11) . ?
C01Q C16 1.434(12) . ?
C22 C21 1.397(12) . ?
C22 C23 1.462(12) . ?
C22 C24 1.415(11) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(12) . ?
N2 C33 1.333(13) . ?
N2 C31 1.379(13) . ?
C14 H14 0.9500 . ?
C14 C9 1.392(11) . ?
C14 C13 1.389(11) . ?
C17 C18 1.394(12) . ?
C17 C20 1.517(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.366(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.437(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.352(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 C13 1.418(12) . ?
C18 H18 0.9500 . ?
C20 C26 1.369(11) . ?
C8 C23 1.513(11) 7_556 ?
C26 C25 1.420(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.319(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.326(13) . ?
C13 H13 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C25 H25 0.9500 . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O8 C62 1.360(9) . ?
O8 C67 1.454(10) . ?
O6 C39 1.385(9) . ?
O6 C41 1.411(9) . ?
O5 C35 1.383(9) . ?
O5 C34 1.435(10) . ?
O7 C60 1.413(11) . ?
O7 C66 1.471(11) . ?
N4 C49 1.418(9) . ?
N4 C46 1.406(9) . ?
N4 C54 1.414(10) . ?
C49 C48 1.399(11) . ?
C49 C53 1.344(9) . ?
C48 C45 1.482(10) . ?
C48 C50 1.395(11) . ?
C37 C35 1.398(10) . ?
C37 C36 1.386(10) . ?
C37 C65 1.500(11) 5_656 ?
C38 C39 1.372(10) . ?
C38 C42 1.494(10) . ?
C38 C36 1.378(11) . ?
N3 C55 1.317(10) . ?
N3 C57 1.336(12) . ?
C46 C45 1.428(11) . ?
C46 C47 1.357(10) . ?
C45 C44 1.377(12) . ?
C39 C40 1.416(10) . ?
C42 C47 1.427(10) . ?
C42 C43 1.371(11) . ?
C52 C53 1.382(10) . ?
C52 C51 1.401(11) . ?
C52 C59 1.499(10) . ?
C63 C62 1.374(11) . ?
C63 C64 1.415(10) . ?
C63 C65 1.527(11) . ?
C62 C61 1.425(12) . ?
C53 H53 0.9500 . ?
C35 C40 1.357(11) . ?
C36 H36 0.9500 . ?
C56 H56 0.9500 . ?
C56 C54 1.408(11) . ?
C56 C55 1.373(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.369(11) . ?
C64 H64 0.9500 . ?
C64 C59 1.387(11) . ?
C51 H51 0.9500 . ?
C54 C58 1.370(10) . ?
C47 H47 0.9500 . ?
C55 H55 0.9500 . ?
C59 C60 1.397(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C40 H40 0.9500 . ?
C60 C61 1.329(11) . ?
C61 H61 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.403(13) . ?
C44 H44 0.9500 . ?
C44 C43 1.401(12) . ?
C43 H43 0.9500 . ?
C57 H57 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
C5 O2 C2 116.2(6) . . ?
C4 O1 C1 116.2(5) . . ?
C26 O3 C28 118.8(10) . . ?
C24 O4 C27 114.4(8) . . ?
C11 N1 C29 127.6(6) . . ?
C16 N1 C29 123.3(7) . . ?
C16 N1 C11 108.7(7) . . ?
C32 C29 N1 118.9(7) . . ?
C32 C29 C30 121.1(8) . . ?
C30 C29 N1 120.0(7) . . ?
N1 C11 C10 128.1(7) . . ?
C12 C11 N1 108.1(7) . . ?
C12 C11 C10 123.7(8) . . ?
O2 C5 C6 114.2(6) . . ?
C3 C5 O2 124.4(6) . . ?
C3 C5 C6 121.4(6) . . ?
C5 C6 C7 116.6(6) . . ?
C5 C6 C9 124.0(6) . . ?
C7 C6 C9 119.4(6) . . ?
C19 C15 C12 135.1(9) . . ?
C16 C15 C19 118.5(8) . . ?
C16 C15 C12 106.4(7) . . ?
O1 C4 C3 123.3(6) . . ?
O1 C4 C8 116.3(6) . . ?
C3 C4 C8 120.2(7) . . ?
C15 C19 H19 121.1 . . ?
C18 C19 C15 117.8(8) . . ?
C18 C19 H19 121.1 . . ?
C5 C3 C4 120.7(6) . . ?
C5 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C17 C01Q H01Q 120.6 . . ?
C17 C01Q C16 118.7(8) . . ?
C16 C01Q H01Q 120.6 . . ?
C21 C22 C23 121.4(7) . . ?
C21 C22 C24 113.9(9) . . ?
C24 C22 C23 124.7(9) . . ?
C22 C21 H21 117.6 . . ?
C20 C21 C22 124.8(7) . . ?
C20 C21 H21 117.6 . . ?
C33 N2 C31 116.4(8) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C9 121.2(9) . . ?
C01Q C17 C18 119.0(8) . . ?
C01Q C17 C20 117.5(8) . . ?
C18 C17 C20 123.4(7) . . ?
C11 C10 H10 122.1 . . ?
C9 C10 C11 115.8(7) . . ?
C9 C10 H10 122.1 . . ?
C29 C32 H32 121.0 . . ?
C29 C32 C33 118.0(8) . . ?
C33 C32 H32 121.0 . . ?
C6 C7 H7 118.0 . . ?
C8 C7 C6 123.9(7) . . ?
C8 C7 H7 118.0 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C12 C15 107.2(8) . . ?
C11 C12 C13 117.9(7) . . ?
C13 C12 C15 134.8(8) . . ?
C19 C18 C17 124.0(7) . . ?
C19 C18 H18 118.0 . . ?
C17 C18 H18 118.0 . . ?
N1 C16 C15 109.6(7) . . ?
N1 C16 C01Q 128.4(8) . . ?
C15 C16 C01Q 121.9(7) . . ?
C14 C9 C6 120.3(8) . . ?
C10 C9 C6 117.2(7) . . ?
C10 C9 C14 122.5(7) . . ?
C21 C20 C17 117.7(6) . . ?
C26 C20 C21 118.4(9) . . ?
C26 C20 C17 123.4(9) . . ?
C4 C8 C23 119.9(7) . 7_556 ?
C7 C8 C4 116.9(7) . . ?
C7 C8 C23 123.1(7) . 7_556 ?
O3 C26 C20 117.0(9) . . ?
O3 C26 C25 123.9(8) . . ?
C20 C26 C25 118.2(9) . . ?
C22 C23 C8 116.9(7) . 7_556 ?
C22 C23 H23A 108.1 . . ?
C22 C23 H23B 108.1 . . ?
C8 C23 H23A 108.1 7_556 . ?
C8 C23 H23B 108.1 7_556 . ?
H23A C23 H23B 107.3 . . ?
O4 C24 C22 113.0(9) . . ?
C25 C24 O4 124.1(8) . . ?
C25 C24 C22 122.7(9) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(8) . . ?
C31 C30 H30 120.4 . . ?
C14 C13 C12 118.8(8) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.5(8) . . ?
C24 C25 H25 119.2 . . ?
N2 C33 C32 121.1(9) . . ?
N2 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
N2 C31 H31 118.0 . . ?
C30 C31 N2 124.0(9) . . ?
C30 C31 H31 118.0 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C62 O8 C67 116.7(7) . . ?
C39 O6 C41 117.7(6) . . ?
C35 O5 C34 119.2(6) . . ?
C60 O7 C66 117.0(7) . . ?
C49 N4 C54 124.0(6) . . ?
C46 N4 C49 109.4(6) . . ?
C46 N4 C54 125.3(6) . . ?
C48 C49 N4 108.5(6) . . ?
C53 C49 N4 128.7(7) . . ?
C53 C49 C48 122.8(7) . . ?
C49 C48 C45 107.4(7) . . ?
C50 C48 C49 118.1(7) . . ?
C50 C48 C45 134.6(8) . . ?
C35 C37 C65 120.3(6) . 5_656 ?
C36 C37 C35 116.0(7) . . ?
C36 C37 C65 123.7(7) . 5_656 ?
C39 C38 C42 122.6(7) . . ?
C39 C38 C36 118.1(7) . . ?
C36 C38 C42 119.2(7) . . ?
C55 N3 C57 117.0(7) . . ?
N4 C46 C45 108.0(6) . . ?
C47 C46 N4 130.0(7) . . ?
C47 C46 C45 122.0(7) . . ?
C46 C45 C48 106.5(7) . . ?
C44 C45 C48 134.0(8) . . ?
C44 C45 C46 119.4(7) . . ?
O6 C39 C40 122.2(6) . . ?
C38 C39 O6 117.2(6) . . ?
C38 C39 C40 120.6(7) . . ?
C47 C42 C38 118.3(7) . . ?
C43 C42 C38 124.4(7) . . ?
C43 C42 C47 117.3(7) . . ?
C53 C52 C51 117.5(7) . . ?
C53 C52 C59 118.0(7) . . ?
C51 C52 C59 124.4(7) . . ?
C62 C63 C64 118.2(7) . . ?
C62 C63 C65 122.1(7) . . ?
C64 C63 C65 119.7(6) . . ?
O8 C62 C63 117.7(8) . . ?
O8 C62 C61 123.5(7) . . ?
C63 C62 C61 118.8(7) . . ?
C49 C53 C52 120.2(7) . . ?
C49 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
O5 C35 C37 115.0(7) . . ?
C40 C35 O5 122.1(7) . . ?
C40 C35 C37 122.9(7) . . ?
C37 C36 H36 118.2 . . ?
C38 C36 C37 123.6(7) . . ?
C38 C36 H36 118.2 . . ?
C54 C56 H56 121.1 . . ?
C55 C56 H56 121.1 . . ?
C55 C56 C54 117.8(7) . . ?
C48 C50 H50 120.8 . . ?
C51 C50 C48 118.5(8) . . ?
C51 C50 H50 120.8 . . ?
C63 C64 H64 118.5 . . ?
C59 C64 C63 123.1(7) . . ?
C59 C64 H64 118.5 . . ?
C52 C51 H51 118.5 . . ?
C50 C51 C52 122.9(7) . . ?
C50 C51 H51 118.5 . . ?
C56 C54 N4 118.7(6) . . ?
C58 C54 N4 122.6(7) . . ?
C58 C54 C56 118.7(8) . . ?
C46 C47 C42 119.1(7) . . ?
C46 C47 H47 120.5 . . ?
C42 C47 H47 120.5 . . ?
N3 C55 C56 124.8(8) . . ?
N3 C55 H55 117.6 . . ?
C56 C55 H55 117.6 . . ?
C64 C59 C52 117.4(6) . . ?
C64 C59 C60 116.0(7) . . ?
C60 C59 C52 126.6(8) . . ?
C37 C65 C63 114.7(6) 5_656 . ?
C37 C65 H65A 108.6 5_656 . ?
C37 C65 H65B 108.6 5_656 . ?
C63 C65 H65A 108.6 . . ?
C63 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C39 C40 H40 120.7 . . ?
C35 C40 C39 118.6(7) . . ?
C35 C40 H40 120.7 . . ?
C59 C60 O7 113.8(6) . . ?
C61 C60 O7 123.3(7) . . ?
C61 C60 C59 122.8(9) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 C62 121.0(7) . . ?
C60 C61 H61 119.5 . . ?
C54 C58 H58 120.9 . . ?
C54 C58 C57 118.2(8) . . ?
C57 C58 H58 120.9 . . ?
C45 C44 H44 121.4 . . ?
C45 C44 C43 117.2(9) . . ?
C43 C44 H44 121.4 . . ?
C42 C43 C44 124.6(8) . . ?
C42 C43 H43 117.7 . . ?
C44 C43 H43 117.7 . . ?
N3 C57 C58 123.4(7) . . ?
N3 C57 H57 118.3 . . ?
C58 C57 H57 118.3 . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O8 C67 H67A 109.5 . . ?
O8 C67 H67B 109.5 . . ?
O8 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C66 H66A 109.5 . . ?
O7 C66 H66B 109.5 . . ?
O7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
O2 C5 C6 C7 176.1(7) . . . . ?
O2 C5 C6 C9 -4.2(11) . . . . ?
O2 C5 C3 C4 178.6(7) . . . . ?
O1 C4 C3 C5 -178.6(7) . . . . ?
O1 C4 C8 C7 -178.3(7) . . . . ?
O1 C4 C8 C23 5.9(11) . . . 7_556 ?
O3 C26 C25 C24 -176.8(9) . . . . ?
O4 C24 C25 C26 -179.4(8) . . . . ?
N1 C29 C32 C33 -179.4(7) . . . . ?
N1 C29 C30 C31 -176.9(7) . . . . ?
N1 C11 C10 C9 174.6(6) . . . . ?
N1 C11 C12 C15 -0.5(7) . . . . ?
N1 C11 C12 C13 -176.5(6) . . . . ?
C29 N1 C11 C10 -4.0(11) . . . . ?
C29 N1 C11 C12 173.4(6) . . . . ?
C29 N1 C16 C15 -173.8(6) . . . . ?
C29 N1 C16 C01Q 9.2(11) . . . . ?
C29 C32 C33 N2 -4.0(12) . . . . ?
C29 C30 C31 N2 -3.9(14) . . . . ?
C11 N1 C29 C32 58.3(9) . . . . ?
C11 N1 C29 C30 -121.9(8) . . . . ?
C11 N1 C16 C15 -0.9(8) . . . . ?
C11 N1 C16 C01Q -177.9(7) . . . . ?
C11 C10 C9 C6 -176.6(6) . . . . ?
C11 C10 C9 C14 3.1(10) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C5 C6 C7 C8 4.6(13) . . . . ?
C5 C6 C9 C14 105.9(9) . . . . ?
C5 C6 C9 C10 -74.4(9) . . . . ?
C6 C5 C3 C4 -4.6(11) . . . . ?
C6 C7 C8 C4 -2.4(13) . . . . ?
C6 C7 C8 C23 173.2(8) . . . 7_556 ?
C15 C19 C18 C17 0.7(11) . . . . ?
C15 C12 C13 C14 -174.7(7) . . . . ?
C19 C15 C12 C11 177.4(7) . . . . ?
C19 C15 C12 C13 -7.6(14) . . . . ?
C19 C15 C16 N1 -177.4(6) . . . . ?
C19 C15 C16 C01Q -0.2(10) . . . . ?
C3 C5 C6 C7 -1.0(11) . . . . ?
C3 C5 C6 C9 178.7(7) . . . . ?
C3 C4 C8 C7 -3.3(12) . . . . ?
C3 C4 C8 C23 -179.1(7) . . . 7_556 ?
C01Q C17 C18 C19 -2.0(11) . . . . ?
C01Q C17 C20 C21 -34.2(10) . . . . ?
C01Q C17 C20 C26 138.1(8) . . . . ?
C22 C21 C20 C17 172.5(7) . . . . ?
C22 C21 C20 C26 -0.2(11) . . . . ?
C22 C24 C25 C26 5.8(14) . . . . ?
C21 C22 C23 C8 -38.8(10) . . . 7_556 ?
C21 C22 C24 O4 -176.6(7) . . . . ?
C21 C22 C24 C25 -1.2(11) . . . . ?
C21 C20 C26 O3 174.6(8) . . . . ?
C21 C20 C26 C25 4.6(12) . . . . ?
C17 C01Q C16 N1 175.6(7) . . . . ?
C17 C01Q C16 C15 -1.1(10) . . . . ?
C17 C20 C26 O3 2.3(12) . . . . ?
C17 C20 C26 C25 -167.7(8) . . . . ?
C10 C11 C12 C15 177.1(6) . . . . ?
C10 C11 C12 C13 1.1(10) . . . . ?
C32 C29 C30 C31 2.9(12) . . . . ?
C7 C6 C9 C14 -74.4(10) . . . . ?
C7 C6 C9 C10 105.3(8) . . . . ?
C2 O2 C5 C6 -169.1(7) . . . . ?
C2 O2 C5 C3 7.9(11) . . . . ?
C12 C11 C10 C9 -2.5(10) . . . . ?
C12 C15 C19 C18 -176.8(7) . . . . ?
C12 C15 C16 N1 0.5(8) . . . . ?
C12 C15 C16 C01Q 177.7(6) . . . . ?
C18 C17 C20 C21 141.3(7) . . . . ?
C18 C17 C20 C26 -46.4(11) . . . . ?
C16 N1 C29 C32 -130.1(7) . . . . ?
C16 N1 C29 C30 49.6(9) . . . . ?
C16 N1 C11 C10 -176.6(6) . . . . ?
C16 N1 C11 C12 0.9(7) . . . . ?
C16 C15 C19 C18 0.4(10) . . . . ?
C16 C15 C12 C11 0.0(7) . . . . ?
C16 C15 C12 C13 175.0(8) . . . . ?
C16 C01Q C17 C18 2.1(10) . . . . ?
C16 C01Q C17 C20 177.8(6) . . . . ?
C9 C6 C7 C8 -175.1(8) . . . . ?
C9 C14 C13 C12 0.7(11) . . . . ?
C20 C17 C18 C19 -177.4(7) . . . . ?
C20 C26 C25 C24 -7.5(13) . . . . ?
C8 C4 C3 C5 6.8(11) . . . . ?
C23 C22 C21 C20 179.5(7) . . . . ?
C23 C22 C24 O4 2.3(11) . . . . ?
C23 C22 C24 C25 177.6(8) . . . . ?
C24 C22 C21 C20 -1.6(11) . . . . ?
C24 C22 C23 C8 142.4(7) . . . 7_556 ?
C30 C29 C32 C33 0.9(11) . . . . ?
C13 C14 C9 C6 177.3(7) . . . . ?
C13 C14 C9 C10 -2.3(11) . . . . ?
C1 O1 C4 C3 7.3(11) . . . . ?
C1 O1 C4 C8 -178.0(7) . . . . ?
C33 N2 C31 C30 0.9(14) . . . . ?
C31 N2 C33 C32 3.1(13) . . . . ?
C27 O4 C24 C22 173.9(8) . . . . ?
C27 O4 C24 C25 -1.4(13) . . . . ?
C28 O3 C26 C20 175.5(11) . . . . ?
C28 O3 C26 C25 -15.1(15) . . . . ?
O8 C62 C61 C60 -178.9(7) . . . . ?
O6 C39 C40 C35 178.2(7) . . . . ?
O5 C35 C40 C39 179.2(7) . . . . ?
O7 C60 C61 C62 -179.1(7) . . . . ?
N4 C49 C48 C45 0.2(8) . . . . ?
N4 C49 C48 C50 -180.0(7) . . . . ?
N4 C49 C53 C52 -179.2(7) . . . . ?
N4 C46 C45 C48 -3.9(8) . . . . ?
N4 C46 C45 C44 178.4(7) . . . . ?
N4 C46 C47 C42 176.5(7) . . . . ?
N4 C54 C58 C57 179.3(7) . . . . ?
C49 N4 C46 C45 4.2(8) . . . . ?
C49 N4 C46 C47 -178.9(7) . . . . ?
C49 N4 C54 C56 51.0(9) . . . . ?
C49 N4 C54 C58 -131.3(7) . . . . ?
C49 C48 C45 C46 2.3(8) . . . . ?
C49 C48 C45 C44 179.5(9) . . . . ?
C49 C48 C50 C51 -0.1(11) . . . . ?
C48 C49 C53 C52 2.8(11) . . . . ?
C48 C45 C44 C43 -172.9(9) . . . . ?
C48 C50 C51 C52 0.4(12) . . . . ?
C37 C35 C40 C39 2.2(12) . . . . ?
C38 C39 C40 C35 0.8(12) . . . . ?
C38 C42 C47 C46 -174.3(7) . . . . ?
C38 C42 C43 C44 179.7(8) . . . . ?
C46 N4 C49 C48 -2.7(8) . . . . ?
C46 N4 C49 C53 179.0(7) . . . . ?
C46 N4 C54 C56 -114.5(7) . . . . ?
C46 N4 C54 C58 63.2(10) . . . . ?
C46 C45 C44 C43 4.1(12) . . . . ?
C45 C48 C50 C51 179.7(8) . . . . ?
C45 C46 C47 C42 -7.0(10) . . . . ?
C45 C44 C43 C42 -3.7(14) . . . . ?
C39 C38 C42 C47 -77.6(10) . . . . ?
C39 C38 C42 C43 100.8(10) . . . . ?
C39 C38 C36 C37 5.9(12) . . . . ?
C42 C38 C39 O6 1.0(11) . . . . ?
C42 C38 C39 C40 178.5(7) . . . . ?
C42 C38 C36 C37 -177.2(7) . . . . ?
C52 C59 C60 O7 2.2(11) . . . . ?
C52 C59 C60 C61 179.4(7) . . . . ?
C63 C62 C61 C60 -1.8(11) . . . . ?
C63 C64 C59 C52 177.2(6) . . . . ?
C63 C64 C59 C60 -1.1(10) . . . . ?
C62 C63 C64 C59 3.0(10) . . . . ?
C62 C63 C65 C37 129.9(7) . . . 5_656 ?
C53 C49 C48 C45 178.6(7) . . . . ?
C53 C49 C48 C50 -1.6(11) . . . . ?
C53 C52 C51 C50 0.7(11) . . . . ?
C53 C52 C59 C64 -35.3(9) . . . . ?
C53 C52 C59 C60 142.8(8) . . . . ?
C35 C37 C36 C38 -3.0(11) . . . . ?
C36 C37 C35 O5 -178.3(7) . . . . ?
C36 C37 C35 C40 -1.1(11) . . . . ?
C36 C38 C39 O6 177.8(7) . . . . ?
C36 C38 C39 C40 -4.7(12) . . . . ?
C36 C38 C42 C47 105.6(8) . . . . ?
C36 C38 C42 C43 -76.0(11) . . . . ?
C56 C54 C58 C57 -3.1(11) . . . . ?
C50 C48 C45 C46 -177.5(9) . . . . ?
C50 C48 C45 C44 -0.3(16) . . . . ?
C64 C63 C62 O8 175.7(6) . . . . ?
C64 C63 C62 C61 -1.6(10) . . . . ?
C64 C63 C65 C37 -48.7(9) . . . 5_656 ?
C64 C59 C60 O7 -179.7(6) . . . . ?
C64 C59 C60 C61 -2.4(11) . . . . ?
C51 C52 C53 C49 -2.3(11) . . . . ?
C51 C52 C59 C64 142.6(8) . . . . ?
C51 C52 C59 C60 -39.3(11) . . . . ?
C54 N4 C49 C48 -170.2(6) . . . . ?
C54 N4 C49 C53 11.5(11) . . . . ?
C54 N4 C46 C45 171.5(6) . . . . ?
C54 N4 C46 C47 -11.7(11) . . . . ?
C54 C56 C55 N3 -3.8(12) . . . . ?
C54 C58 C57 N3 3.1(12) . . . . ?
C47 C46 C45 C48 178.9(7) . . . . ?
C47 C46 C45 C44 1.2(11) . . . . ?
C47 C42 C43 C44 -1.9(13) . . . . ?
C55 N3 C57 C58 -3.3(12) . . . . ?
C55 C56 C54 N4 -178.9(7) . . . . ?
C55 C56 C54 C58 3.4(10) . . . . ?
C59 C52 C53 C49 175.8(6) . . . . ?
C59 C52 C51 C50 -177.2(7) . . . . ?
C59 C60 C61 C62 3.9(12) . . . . ?
C65 C37 C35 O5 3.5(10) 5_656 . . . ?
C65 C37 C35 C40 -179.3(7) 5_656 . . . ?
C65 C37 C36 C38 175.1(7) 5_656 . . . ?
C65 C63 C62 O8 -2.9(10) . . . . ?
C65 C63 C62 C61 179.9(7) . . . . ?
C65 C63 C64 C59 -178.4(6) . . . . ?
C43 C42 C47 C46 7.2(11) . . . . ?
C57 N3 C55 C56 3.7(12) . . . . ?
C34 O5 C35 C37 179.8(8) . . . . ?
C34 O5 C35 C40 2.6(12) . . . . ?
C67 O8 C62 C63 -177.7(7) . . . . ?
C67 O8 C62 C61 -0.6(10) . . . . ?
C41 O6 C39 C38 -171.1(8) . . . . ?
C41 O6 C39 C40 11.4(12) . . . . ?
C66 O7 C60 C59 -175.6(10) . . . . ?
C66 O7 C60 C61 7.1(13) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_115tj3_0m
_database_code_depnum_ccdc_archive 'CCDC 2281407'
loop_
_audit_author_name
_audit_author_address
'Zhi-Yuan Zhang'
;Tianjin Normal University
China
;
_audit_update_record             
;
2023-07-13 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H28 N2 O4'
_chemical_formula_sum            'C33 H28 N2 O4'
_chemical_formula_weight         516.57
_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                   9.126(3)
_cell_length_b                   11.832(3)
_cell_length_c                   25.192(6)
_cell_angle_alpha                98.152(13)
_cell_angle_beta                 95.551(9)
_cell_angle_gamma                101.380(10)
_cell_volume                     2617.9(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1757
_cell_measurement_temperature    170
_cell_measurement_theta_max      20.799
_cell_measurement_theta_min      2.538
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0867 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.9085. 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    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.1674
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25859
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '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                4121
_reflns_number_total             9425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         9425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.027
_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)+(0.0610P)²+0.2999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.2027
_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:
 C00E(H00E), C45(H45), C51(H51), C42(H42), C55(H55), C49(H49), C46(H46),
 C9(H9), C3(H3), C39(H39), C7(H7), C10(H10), C24(H24), C015(H015), C36(H36),
 C019(H019), C57(H57), C35(H35), C30(H30), C29(H29), C52(H52), C22(H22),
 C01O(H01O), C31(H31), C54(H54), C16(H16), C32(H32), C21(H21), C13(H13),
 C19(H19), C6(H6), C18(H18)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C59(H59A,H59B,H59C), C01X(H01A,H01B,H01C), C26(H26A,H26B,
 H26C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C60(H60A,H60B,H60C), C1(H1A,
 H1B,H1C)
;
_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 0.7821(3) 1.3344(3) 0.66761(13) 0.0372(9) Uani 1 1 d . . . . .
O7 O -0.0349(4) 0.8295(3) 0.16858(14) 0.0413(9) Uani 1 1 d . . . . .
O8 O -0.5453(3) 0.8150(3) 0.19705(13) 0.0398(9) Uani 1 1 d . . . . .
O3 O -0.1000(3) 0.5373(3) 0.55918(14) 0.0414(9) Uani 1 1 d . . . . .
O2 O 1.2977(3) 1.3145(3) 0.69667(13) 0.0370(9) Uani 1 1 d . . . . .
O5 O 0.3945(3) 0.0412(3) 0.07636(13) 0.0357(9) Uani 1 1 d . . . . .
O4 O -0.6295(3) 0.5289(3) 0.57107(13) 0.0384(9) Uani 1 1 d . . . . .
N4 N 0.3459(4) 0.8779(3) 0.64102(14) 0.0272(10) Uani 1 1 d . . . . .
N2 N 0.1025(5) 0.2151(4) 0.28075(17) 0.0416(12) Uani 1 1 d . . . . .
O6 O 0.9141(4) 0.0279(4) 0.05531(15) 0.0518(11) Uani 1 1 d . . . . .
N1 N 0.1522(4) 0.3743(3) 0.14213(14) 0.0271(10) Uani 1 1 d . . . . .
N3 N 0.3876(5) 0.7194(4) 0.77974(17) 0.0398(11) Uani 1 1 d . . . . .
C38 C 0.8940(5) 1.2725(5) 0.66672(19) 0.0298(12) Uani 1 1 d . . . . .
C00E C 0.3241(5) 0.7046(4) 0.68357(19) 0.0272(11) Uani 1 1 d . . . . .
H00E H 0.288282 0.656219 0.649544 0.033 Uiso 1 1 calc R . . . .
C48 C 0.2168(5) 0.8531(4) 0.60274(18) 0.0253(11) Uani 1 1 d . . . . .
C23 C -0.4392(5) 0.7537(5) 0.18031(18) 0.0300(12) Uani 1 1 d . . . . .
C00H C 0.3642(5) 0.8249(5) 0.68757(18) 0.0282(12) Uani 1 1 d . . . . .
C45 C 0.6224(5) 1.1325(4) 0.57798(19) 0.0331(13) Uani 1 1 d . . . . .
H45 H 0.680961 1.191576 0.562286 0.040 Uiso 1 1 calc R . . . .
C41 C 0.6861(5) 1.0996(4) 0.62530(19) 0.0298(12) Uani 1 1 d . . . . .
C25 C -0.1804(5) 0.7697(5) 0.16677(19) 0.0304(12) Uani 1 1 d . . . . .
C5 C 0.5669(5) 0.2083(5) 0.06474(17) 0.0274(12) Uani 1 1 d . . . . .
C2 C 0.7957(5) 0.0832(5) 0.05919(19) 0.0345(13) Uani 1 1 d . . . . .
C51 C -0.0099(5) 0.8420(4) 0.52074(18) 0.0279(12) Uani 1 1 d . . . . .
H51 H -0.087488 0.835435 0.491776 0.034 Uiso 1 1 calc R . . . .
C42 C 0.6018(5) 1.0145(4) 0.64879(19) 0.0293(12) Uani 1 1 d . . . . .
H42 H 0.643656 0.990508 0.680230 0.035 Uiso 1 1 calc R . . . .
C50 C -0.0381(5) 0.7766(4) 0.56292(18) 0.0248(11) Uani 1 1 d . . . . .
C55 C -0.4592(5) 0.7011(5) 0.56717(19) 0.0342(13) Uani 1 1 d . . . . .
H55 H -0.541057 0.739766 0.567744 0.041 Uiso 1 1 calc R . . . .
C43 C 0.4537(5) 0.9644(4) 0.62554(18) 0.0272(11) Uani 1 1 d . . . . .
C49 C 0.0777(5) 0.7820(4) 0.60367(17) 0.0268(12) Uani 1 1 d . . . . .
H49 H 0.061677 0.737389 0.631907 0.032 Uiso 1 1 calc R . . . .
C34 C 1.1506(5) 1.2532(5) 0.68061(19) 0.0319(13) Uani 1 1 d . . . . .
C46 C 0.4782(5) 1.0815(4) 0.55398(19) 0.0305(12) Uani 1 1 d . . . . .
H46 H 0.437336 1.105177 0.522266 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4342(5) 0.3460(4) 0.02385(19) 0.0328(12) Uani 1 1 d . . . . .
H9 H 0.495536 0.341652 -0.004462 0.039 Uiso 1 1 calc R . . . .
C53 C -0.1921(5) 0.7083(4) 0.56429(17) 0.0257(11) Uani 1 1 d . . . . .
C3 C 0.6528(5) 0.0268(5) 0.06559(18) 0.0334(13) Uani 1 1 d . . . . .
H3 H 0.631887 -0.054260 0.067577 0.040 Uiso 1 1 calc R . . . .
C39 C 1.0444(5) 1.3229(4) 0.68390(18) 0.0313(12) Uani 1 1 d . . . . .
H39 H 1.074777 1.404065 0.697768 0.038 Uiso 1 1 calc R . . . .
C11 C 0.2441(5) 0.4254(4) 0.06526(18) 0.0284(12) Uani 1 1 d . . . . .
C7 C 0.8297(5) 0.2013(5) 0.05668(18) 0.0353(13) Uani 1 1 d . . . . .
H7 H 0.929096 0.239939 0.053279 0.042 Uiso 1 1 calc R . . . .
C10 C 0.3326(5) 0.4185(5) 0.02397(18) 0.0330(13) Uani 1 1 d . . . . .
H10 H 0.323648 0.463260 -0.004181 0.040 Uiso 1 1 calc R . . . .
C15 C 0.0762(5) 0.4583(4) 0.12540(18) 0.0271(11) Uani 1 1 d . . . . .
C24 C -0.2956(5) 0.8211(5) 0.18256(18) 0.0325(12) Uani 1 1 d . . . . .
H24 H -0.276530 0.902870 0.195026 0.039 Uiso 1 1 calc R . . . .
C27 C -0.6962(5) 0.7500(5) 0.1965(2) 0.0471(15) Uani 1 1 d . . . . .
H27A H -0.738371 0.713904 0.159308 0.071 Uiso 1 1 calc GR . . . .
H27B H -0.758463 0.802835 0.210843 0.071 Uiso 1 1 calc GR . . . .
H27C H -0.694613 0.688975 0.218963 0.071 Uiso 1 1 calc GR . . . .
C015 C 0.4281(5) 0.8349(5) 0.7820(2) 0.0400(14) Uani 1 1 d . . . . .
H015 H 0.466080 0.881407 0.816313 0.048 Uiso 1 1 calc R . . . .
C36 C 0.9559(5) 1.0871(5) 0.64659(19) 0.0360(13) Uani 1 1 d . . . . .
H36 H 0.925417 1.005170 0.634576 0.043 Uiso 1 1 calc R . . . .
C37 C 0.8470(5) 1.1526(5) 0.64714(19) 0.0315(12) Uani 1 1 d . . . . .
C28 C 0.1349(5) 0.3227(4) 0.18860(18) 0.0275(12) Uani 1 1 d . . . . .
C019 C 0.4187(5) 0.8917(5) 0.73772(18) 0.0292(12) Uani 1 1 d . . . . .
H019 H 0.448858 0.974374 0.741754 0.035 Uiso 1 1 calc R . . . .
C57 C -0.3658(5) 0.5243(5) 0.56573(18) 0.0316(12) Uani 1 1 d . . . . .
H57 H -0.383226 0.442640 0.566190 0.038 Uiso 1 1 calc R . . . .
C47 C 0.2428(5) 0.9226(4) 0.56271(18) 0.0264(11) Uani 1 1 d . . . . .
C58 C -0.2227(5) 0.5877(4) 0.56297(18) 0.0277(12) Uani 1 1 d . . . . .
C8 C 0.4482(5) 0.2786(4) 0.06489(18) 0.0312(12) Uani 1 1 d . . . . .
C35 C 1.1088(5) 1.1347(5) 0.6628(2) 0.0390(14) Uani 1 1 d . . . . .
H35 H 1.181366 1.087095 0.661503 0.047 Uiso 1 1 calc R . . . .
C12 C 0.2557(5) 0.3550(5) 0.10529(19) 0.0316(12) Uani 1 1 d . . . . .
C4 C 0.5400(5) 0.0897(5) 0.06908(18) 0.0315(12) Uani 1 1 d . . . . .
C30 C -0.0160(6) 0.2216(5) 0.2460(2) 0.0386(14) Uani 1 1 d . . . . .
H30 H -0.113734 0.188654 0.253627 0.046 Uiso 1 1 calc R . . . .
C29 C -0.0064(5) 0.2723(4) 0.20026(19) 0.0347(13) Uani 1 1 d . . . . .
H29 H -0.094785 0.272789 0.177107 0.042 Uiso 1 1 calc R . . . .
C14 C 0.1328(5) 0.4935(4) 0.07890(18) 0.0287(12) Uani 1 1 d . . . . .
C20 C -0.2062(5) 0.6493(4) 0.14770(19) 0.0303(12) Uani 1 1 d . . . . .
C52 C 0.1282(5) 0.9151(4) 0.52086(19) 0.0308(12) Uani 1 1 d . . . . .
H52 H 0.144803 0.959834 0.492691 0.037 Uiso 1 1 calc R . . . .
C22 C -0.4678(5) 0.6350(5) 0.1637(2) 0.0394(14) Uani 1 1 d . . . . .
H22 H -0.565502 0.588402 0.163281 0.047 Uiso 1 1 calc R . . . .
C44 C 0.3925(5) 0.9940(4) 0.57716(18) 0.0266(11) Uani 1 1 d . . . . .
C01O C 0.3376(5) 0.6563(5) 0.7306(2) 0.0353(13) Uani 1 1 d . . . . .
H01O H 0.309606 0.573710 0.727650 0.042 Uiso 1 1 calc R . . . .
C56 C -0.4826(5) 0.5827(5) 0.56780(18) 0.0321(13) Uani 1 1 d . . . . .
C31 C 0.2373(6) 0.2644(5) 0.26849(19) 0.0375(13) Uani 1 1 d . . . . .
H31 H 0.323761 0.262132 0.292231 0.045 Uiso 1 1 calc R . . . .
C54 C -0.3139(5) 0.7630(5) 0.56569(18) 0.0322(12) Uani 1 1 d . . . . .
H54 H -0.297166 0.844782 0.565617 0.039 Uiso 1 1 calc R . . . .
C16 C -0.0332(5) 0.5083(4) 0.14925(19) 0.0322(12) Uani 1 1 d . . . . .
H16 H -0.071398 0.483376 0.180408 0.039 Uiso 1 1 calc R . . . .
C32 C 0.2600(5) 0.3180(4) 0.22401(18) 0.0323(13) Uani 1 1 d . . . . .
H32 H 0.359008 0.351123 0.217563 0.039 Uiso 1 1 calc R . . . .
C21 C -0.3504(5) 0.5841(5) 0.1473(2) 0.0398(14) Uani 1 1 d . . . . .
H21 H -0.370047 0.502003 0.135478 0.048 Uiso 1 1 calc R . . . .
C13 C 0.3562(5) 0.2817(4) 0.10590(18) 0.0290(12) Uani 1 1 d . . . . .
H13 H 0.362340 0.234896 0.133376 0.035 Uiso 1 1 calc R . . . .
C59 C -0.1265(6) 0.4142(5) 0.5409(2) 0.0431(14) Uani 1 1 d . . . . .
H59A H -0.163755 0.372533 0.569529 0.065 Uiso 1 1 calc GR . . . .
H59B H -0.032227 0.392987 0.532038 0.065 Uiso 1 1 calc GR . . . .
H59C H -0.201727 0.392771 0.508684 0.065 Uiso 1 1 calc GR . . . .
C01X C 0.3604(6) -0.0797(5) 0.0801(2) 0.0435(14) Uani 1 1 d . . . . .
H01A H 0.370206 -0.125674 0.045544 0.065 Uiso 1 1 calc GR . . . .
H01B H 0.256889 -0.101697 0.088409 0.065 Uiso 1 1 calc GR . . . .
H01C H 0.430422 -0.095156 0.108802 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.0808(5) 0.5810(5) 0.0567(2) 0.0350(13) Uani 1 1 d . . . . .
H19 H 0.118173 0.606228 0.025470 0.042 Uiso 1 1 calc R . . . .
C17 C -0.0840(5) 0.5944(4) 0.12643(19) 0.0319(12) Uani 1 1 d . . . . .
C6 C 0.7140(5) 0.2617(5) 0.05929(18) 0.0321(12) Uani 1 1 d . . . . .
H6 H 0.735908 0.342764 0.057293 0.039 Uiso 1 1 calc R . . . .
C26 C -0.0010(6) 0.9505(5) 0.1914(2) 0.0547(17) Uani 1 1 d . . . . .
H26A H -0.059054 0.992528 0.169430 0.082 Uiso 1 1 calc GR . . . .
H26B H 0.106958 0.982473 0.192200 0.082 Uiso 1 1 calc GR . . . .
H26C H -0.027438 0.959731 0.228341 0.082 Uiso 1 1 calc GR . . . .
C33 C 1.4135(5) 1.2512(5) 0.6879(2) 0.0466(15) Uani 1 1 d . . . . .
H33A H 1.400324 1.185247 0.707812 0.070 Uiso 1 1 calc GR . . . .
H33B H 1.512173 1.303072 0.700744 0.070 Uiso 1 1 calc GR . . . .
H33C H 1.407704 1.221946 0.649223 0.070 Uiso 1 1 calc GR . . . .
C40 C 0.8236(6) 1.4559(5) 0.6885(2) 0.0503(16) Uani 1 1 d . . . . .
H40A H 0.869664 1.467317 0.726208 0.075 Uiso 1 1 calc GR . . . .
H40B H 0.733771 1.489587 0.686735 0.075 Uiso 1 1 calc GR . . . .
H40C H 0.896110 1.494621 0.667024 0.075 Uiso 1 1 calc GR . . . .
C60 C -0.6590(6) 0.4090(5) 0.5761(2) 0.0482(16) Uani 1 1 d . . . . .
H60A H -0.595742 0.397901 0.607849 0.072 Uiso 1 1 calc GR . . . .
H60B H -0.636337 0.362943 0.543610 0.072 Uiso 1 1 calc GR . . . .
H60C H -0.765463 0.383098 0.580339 0.072 Uiso 1 1 calc GR . . . .
C18 C -0.0262(5) 0.6313(5) 0.0806(2) 0.0382(13) Uani 1 1 d . . . . .
H18 H -0.061367 0.692001 0.065777 0.046 Uiso 1 1 calc R . . . .
C1 C 0.8790(7) -0.0940(6) 0.0408(3) 0.069(2) Uani 1 1 d . . . . .
H1A H 0.806277 -0.116296 0.007873 0.104 Uiso 1 1 calc GR . . . .
H1B H 0.835194 -0.129298 0.070175 0.104 Uiso 1 1 calc GR . . . .
H1C H 0.970949 -0.121838 0.034197 0.104 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 C38 1.369(5) . ?
O1 C40 1.421(6) . ?
O7 C25 1.369(5) . ?
O7 C26 1.426(6) . ?
O8 C23 1.382(5) . ?
O8 C27 1.436(5) . ?
O3 C58 1.373(5) . ?
O3 C59 1.428(6) . ?
O2 C34 1.386(5) . ?
O2 C33 1.427(6) . ?
O5 C4 1.379(5) . ?
O5 C01X 1.422(6) . ?
O4 C56 1.382(5) . ?
O4 C60 1.418(6) . ?
N4 C48 1.403(5) . ?
N4 C00H 1.417(5) . ?
N4 C43 1.399(6) . ?
N2 C30 1.345(6) . ?
N2 C31 1.338(6) . ?
O6 C2 1.374(5) . ?
O6 C1 1.401(7) . ?
N1 C15 1.407(6) . ?
N1 C28 1.403(5) . ?
N1 C12 1.415(5) . ?
N3 C015 1.335(7) . ?
N3 C01O 1.339(6) . ?
C38 C39 1.384(6) . ?
C38 C37 1.400(7) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.385(7) . ?
C00E C01O 1.392(6) . ?
C48 C49 1.382(6) . ?
C48 C47 1.398(6) . ?
C23 C24 1.384(6) . ?
C23 C22 1.372(7) . ?
C00H C019 1.381(6) . ?
C45 H45 0.9500 . ?
C45 C41 1.414(6) . ?
C45 C46 1.375(6) . ?
C41 C42 1.381(6) . ?
C41 C37 1.495(6) . ?
C25 C24 1.378(6) . ?
C25 C20 1.402(7) . ?
C5 C8 1.490(6) . ?
C5 C4 1.398(7) . ?
C5 C6 1.395(6) . ?
C2 C3 1.378(6) . ?
C2 C7 1.382(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.414(6) . ?
C51 C52 1.380(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(6) . ?
C50 C49 1.385(6) . ?
C50 C53 1.483(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.377(7) . ?
C55 C54 1.389(6) . ?
C43 C44 1.410(6) . ?
C49 H49 0.9500 . ?
C34 C39 1.392(6) . ?
C34 C35 1.375(7) . ?
C46 H46 0.9500 . ?
C46 C44 1.402(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C9 C8 1.403(6) . ?
C53 C58 1.395(7) . ?
C53 C54 1.393(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C39 H39 0.9500 . ?
C11 C10 1.380(6) . ?
C11 C12 1.406(6) . ?
C11 C14 1.452(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(6) . ?
C10 H10 0.9500 . ?
C15 C14 1.408(6) . ?
C15 C16 1.399(6) . ?
C24 H24 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C015 H015 0.9500 . ?
C015 C019 1.385(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(6) . ?
C36 C35 1.395(6) . ?
C28 C29 1.387(6) . ?
C28 C32 1.395(6) . ?
C019 H019 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.385(6) . ?
C57 C56 1.381(6) . ?
C47 C52 1.392(6) . ?
C47 C44 1.440(6) . ?
C8 C13 1.394(6) . ?
C35 H35 0.9500 . ?
C12 C13 1.381(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.374(7) . ?
C29 H29 0.9500 . ?
C14 C19 1.385(6) . ?
C20 C21 1.387(6) . ?
C20 C17 1.502(6) . ?
C52 H52 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.397(6) . ?
C01O H01O 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.377(6) . ?
C54 H54 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.373(7) . ?
C32 H32 0.9500 . ?
C21 H21 0.9500 . ?
C13 H13 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C01X H01A 0.9800 . ?
C01X H01B 0.9800 . ?
C01X H01C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.384(7) . ?
C17 C18 1.403(6) . ?
C6 H6 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C18 H18 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
C38 O1 C40 117.7(4) . . ?
C25 O7 C26 117.1(4) . . ?
C23 O8 C27 117.7(4) . . ?
C58 O3 C59 118.1(4) . . ?
C34 O2 C33 116.7(4) . . ?
C4 O5 C01X 117.4(4) . . ?
C56 O4 C60 117.8(4) . . ?
C48 N4 C00H 126.0(4) . . ?
C43 N4 C48 108.3(4) . . ?
C43 N4 C00H 125.7(4) . . ?
C31 N2 C30 115.0(4) . . ?
C2 O6 C1 117.2(4) . . ?
C15 N1 C12 108.0(4) . . ?
C28 N1 C15 126.5(4) . . ?
C28 N1 C12 125.5(4) . . ?
C015 N3 C01O 116.2(4) . . ?
O1 C38 C39 123.3(5) . . ?
O1 C38 C37 115.6(4) . . ?
C39 C38 C37 121.1(5) . . ?
C00H C00E H00E 120.8 . . ?
C00H C00E C01O 118.4(5) . . ?
C01O C00E H00E 120.8 . . ?
C49 C48 N4 129.0(4) . . ?
C49 C48 C47 121.8(4) . . ?
C47 C48 N4 108.9(4) . . ?
O8 C23 C24 114.9(5) . . ?
C22 C23 O8 124.5(4) . . ?
C22 C23 C24 120.6(4) . . ?
C00E C00H N4 120.1(4) . . ?
C019 C00H N4 121.0(5) . . ?
C019 C00H C00E 118.8(4) . . ?
C41 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C46 C45 C41 122.0(4) . . ?
C45 C41 C37 119.2(4) . . ?
C42 C41 C45 119.6(4) . . ?
C42 C41 C37 121.1(4) . . ?
O7 C25 C24 123.9(5) . . ?
O7 C25 C20 115.2(4) . . ?
C24 C25 C20 121.0(4) . . ?
C4 C5 C8 123.9(4) . . ?
C6 C5 C8 119.1(5) . . ?
C6 C5 C4 116.9(4) . . ?
O6 C2 C3 123.3(5) . . ?
O6 C2 C7 115.2(5) . . ?
C3 C2 C7 121.6(5) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C52 C51 C50 121.3(4) . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.9(4) . . ?
C43 C42 H42 120.6 . . ?
C51 C50 C53 119.7(4) . . ?
C49 C50 C51 119.1(4) . . ?
C49 C50 C53 121.1(4) . . ?
C56 C55 H55 120.6 . . ?
C56 C55 C54 118.8(5) . . ?
C54 C55 H55 120.6 . . ?
N4 C43 C44 108.3(4) . . ?
C42 C43 N4 130.2(4) . . ?
C42 C43 C44 121.3(4) . . ?
C48 C49 C50 119.2(4) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
O2 C34 C39 113.8(5) . . ?
C35 C34 O2 124.7(4) . . ?
C35 C34 C39 121.5(4) . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C44 118.8(4) . . ?
C44 C46 H46 120.6 . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C8 C9 H9 119.5 . . ?
C58 C53 C50 122.3(4) . . ?
C54 C53 C50 120.6(5) . . ?
C54 C53 C58 117.1(4) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(5) . . ?
C4 C3 H3 120.3 . . ?
C38 C39 C34 119.2(5) . . ?
C38 C39 H39 120.4 . . ?
C34 C39 H39 120.4 . . ?
C10 C11 C12 119.0(4) . . ?
C10 C11 C14 134.1(4) . . ?
C12 C11 C14 106.9(4) . . ?
C2 C7 H7 121.0 . . ?
C2 C7 C6 118.0(5) . . ?
C6 C7 H7 121.0 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10 120.2 . . ?
N1 C15 C14 108.8(4) . . ?
C16 C15 N1 129.6(4) . . ?
C16 C15 C14 121.6(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
O8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C015 H015 117.7 . . ?
N3 C015 C019 124.6(5) . . ?
C019 C015 H015 117.7 . . ?
C37 C36 H36 118.3 . . ?
C37 C36 C35 123.4(5) . . ?
C35 C36 H36 118.3 . . ?
C38 C37 C41 121.1(4) . . ?
C36 C37 C38 117.3(4) . . ?
C36 C37 C41 121.6(5) . . ?
C29 C28 N1 121.3(4) . . ?
C29 C28 C32 117.8(4) . . ?
C32 C28 N1 120.9(4) . . ?
C00H C019 C015 118.2(5) . . ?
C00H C019 H019 120.9 . . ?
C015 C019 H019 120.9 . . ?
C58 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
C56 C57 C58 118.5(5) . . ?
C48 C47 C44 107.2(4) . . ?
C52 C47 C48 119.2(4) . . ?
C52 C47 C44 133.6(4) . . ?
O3 C58 C53 114.8(4) . . ?
O3 C58 C57 123.0(5) . . ?
C57 C58 C53 122.2(4) . . ?
C9 C8 C5 118.6(4) . . ?
C13 C8 C5 121.2(4) . . ?
C13 C8 C9 120.1(4) . . ?
C34 C35 C36 117.4(5) . . ?
C34 C35 H35 121.3 . . ?
C36 C35 H35 121.3 . . ?
C11 C12 N1 108.9(4) . . ?
C13 C12 N1 128.7(4) . . ?
C13 C12 C11 122.4(4) . . ?
O5 C4 C5 115.1(4) . . ?
O5 C4 C3 123.4(5) . . ?
C3 C4 C5 121.5(5) . . ?
N2 C30 H30 117.5 . . ?
N2 C30 C29 125.0(5) . . ?
C29 C30 H30 117.5 . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 H29 120.7 . . ?
C15 C14 C11 107.3(4) . . ?
C19 C14 C11 133.4(4) . . ?
C19 C14 C15 119.3(4) . . ?
C25 C20 C17 121.2(4) . . ?
C21 C20 C25 117.3(5) . . ?
C21 C20 C17 121.5(5) . . ?
C51 C52 C47 119.3(4) . . ?
C51 C52 H52 120.4 . . ?
C47 C52 H52 120.4 . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.7(5) . . ?
C21 C22 H22 120.6 . . ?
C43 C44 C47 107.3(4) . . ?
C46 C44 C43 119.3(4) . . ?
C46 C44 C47 133.4(4) . . ?
N3 C01O C00E 123.8(5) . . ?
N3 C01O H01O 118.1 . . ?
C00E C01O H01O 118.1 . . ?
C55 C56 O4 114.9(4) . . ?
C55 C56 C57 121.5(4) . . ?
C57 C56 O4 123.6(5) . . ?
N2 C31 H31 117.6 . . ?
N2 C31 C32 124.9(5) . . ?
C32 C31 H31 117.6 . . ?
C55 C54 C53 121.8(5) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(4) . . ?
C17 C16 H16 120.9 . . ?
C28 C32 H32 120.7 . . ?
C31 C32 C28 118.7(4) . . ?
C31 C32 H32 120.7 . . ?
C20 C21 C22 122.2(5) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C8 C13 H13 121.1 . . ?
C12 C13 C8 117.9(5) . . ?
C12 C13 H13 121.1 . . ?
O3 C59 H59A 109.5 . . ?
O3 C59 H59B 109.5 . . ?
O3 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O5 C01X H01A 109.5 . . ?
O5 C01X H01B 109.5 . . ?
O5 C01X H01C 109.5 . . ?
H01A C01X H01B 109.5 . . ?
H01A C01X H01C 109.5 . . ?
H01B C01X H01C 109.5 . . ?
C14 C19 H19 120.4 . . ?
C18 C19 C14 119.1(5) . . ?
C18 C19 H19 120.4 . . ?
C16 C17 C20 122.0(4) . . ?
C16 C17 C18 120.5(5) . . ?
C18 C17 C20 117.5(5) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.7(5) . . ?
C7 C6 H6 118.6 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 C60 H60A 109.5 . . ?
O4 C60 H60B 109.5 . . ?
O4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
O6 C1 H1A 109.5 . . ?
O6 C1 H1B 109.5 . . ?
O6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
