# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_cu_20250328a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2493648'
loop_
_audit_author_name
_audit_author_address
Yajuan
;Anhui Normal University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H36 N2 O4'
_chemical_formula_sum            'C46 H36 N2 O4'
_chemical_formula_weight         680.77
_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      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                   11.4985(4)
_cell_length_b                   12.1145(4)
_cell_length_c                   13.9074(5)
_cell_angle_alpha                71.901(2)
_cell_angle_beta                 73.620(2)
_cell_angle_gamma                87.248(2)
_cell_volume                     1765.02(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      68.47
_cell_measurement_theta_min      3.48
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4879
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1284 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.6479.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32646
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.462
_diffrn_reflns_theta_min         3.484
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5231
_reflns_number_total             6490
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6490
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.248
_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)+(0.0975P)²+0.4494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C6 \\sim C5 \\sim C1 \\sim C4 \\sim C3 \\sim C2: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
O3 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O3 \\sim C26 \\sim O4 \\sim C27: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
Uanis(O3) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C40(H40A,H40B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C29(H29), C32(H32), C30(H30), C31(H31), C19(H19), C38(H38),
 C35(H35), C37(H37), C20(H20), C23(H23), C36(H36), C42(H42), C21(H21), C46(H46),
  C44(H44), C22(H22), C5(H5), C43(H43), C45(H45), C1(H1), C4(H4), C3(H3), C2(H2)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.72481(15) 0.46200(15) 0.46418(12) 0.0649(4) Uani 1 1 d . . . . .
N1 N 0.64185(15) 0.19539(14) 0.29687(13) 0.0467(4) Uani 1 1 d . . . . .
O1 O 0.61775(17) 0.61769(16) 0.42211(14) 0.0748(5) Uani 1 1 d . . . . .
O4 O 0.94860(15) 0.56084(16) 0.28736(15) 0.0734(4) Uani 1 1 d . U . . .
N2 N 0.74153(15) -0.01478(14) 0.36001(15) 0.0527(4) Uani 1 1 d . . . . .
C14 C 0.64207(17) 0.40824(16) 0.25182(15) 0.0427(4) Uani 1 1 d . . . . .
C9 C 0.47939(17) 0.51494(17) 0.18787(14) 0.0436(4) Uani 1 1 d . . . . .
C17 C 0.42474(17) 0.40870(17) 0.19745(15) 0.0445(4) Uani 1 1 d . . . . .
C10 C 0.58726(17) 0.51235(16) 0.21664(14) 0.0421(4) Uani 1 1 d . . . . .
C12 C 0.74671(17) 0.55357(16) 0.28135(15) 0.0433(4) Uani 1 1 d . . . . .
C33 C 0.67928(16) 0.03528(16) 0.43764(17) 0.0459(4) Uani 1 1 d . . . . .
C13 C 0.75964(17) 0.42967(17) 0.27077(16) 0.0455(4) Uani 1 1 d . . . . .
H13A H 0.828134 0.426996 0.211962 0.055 Uiso 1 1 calc R . . . .
H13B H 0.769181 0.373370 0.334801 0.055 Uiso 1 1 calc R . . . .
C24 C 0.68801(16) 0.54907(16) 0.39648(16) 0.0442(4) Uani 1 1 d . . . . .
C18 C 0.31106(17) 0.39991(18) 0.16870(16) 0.0479(5) Uani 1 1 d . . . . .
C28 C 0.62933(16) 0.14465(15) 0.40545(16) 0.0423(4) Uani 1 1 d . . . . .
C16 C 0.48042(18) 0.30532(17) 0.23509(16) 0.0473(4) Uani 1 1 d . . . . .
H16 H 0.444033 0.235100 0.242470 0.057 Uiso 1 1 calc R . . . .
O3 O 0.88811(18) 0.71787(18) 0.1882(2) 0.0973(6) Uani 1 1 d . U . . .
C39 C 0.74075(18) 0.16485(17) 0.22324(17) 0.0479(5) Uani 1 1 d . . . . .
C8 C 0.42865(18) 0.62600(18) 0.15237(16) 0.0483(5) Uani 1 1 d . . . . .
C15 C 0.58807(18) 0.30404(16) 0.26177(16) 0.0452(4) Uani 1 1 d . . . . .
C26 C 0.8687(2) 0.6198(2) 0.24468(19) 0.0594(5) Uani 1 1 d . U . . .
C29 C 0.56645(18) 0.19540(17) 0.47999(17) 0.0488(5) Uani 1 1 d . . . . .
H29 H 0.535033 0.268216 0.458384 0.059 Uiso 1 1 calc R . . . .
C32 C 0.66179(19) -0.01931(18) 0.54454(18) 0.0549(5) Uani 1 1 d . . . . .
H32 H 0.694275 -0.091419 0.566936 0.066 Uiso 1 1 calc R . . . .
C34 C 0.79184(18) 0.05745(18) 0.25670(18) 0.0515(5) Uani 1 1 d . . . . .
C40 C 0.7707(2) -0.13639(17) 0.3902(2) 0.0580(6) Uani 1 1 d . . . . .
H40A H 0.778071 -0.164667 0.330788 0.070 Uiso 1 1 calc R . . . .
H40B H 0.702943 -0.179520 0.447154 0.070 Uiso 1 1 calc R . . . .
C7 C 0.39557(19) 0.72270(19) 0.12416(18) 0.0542(5) Uani 1 1 d . . . . .
C41 C 0.88502(19) -0.16397(18) 0.42516(19) 0.0540(5) Uani 1 1 d . . . . .
C11 C 0.66143(19) 0.61278(17) 0.21343(17) 0.0491(5) Uani 1 1 d . . . . .
H11A H 0.610351 0.666747 0.243439 0.059 Uiso 1 1 calc R . . . .
H11B H 0.707406 0.654030 0.141785 0.059 Uiso 1 1 calc R . . . .
C30 C 0.54945(19) 0.13915(19) 0.58690(17) 0.0547(5) Uani 1 1 d . . . . .
H30 H 0.506482 0.173870 0.636495 0.066 Uiso 1 1 calc R . . . .
C6 C 0.3565(2) 0.83925(19) 0.0889(2) 0.0598(6) Uani 1 1 d . U . . .
C31 C 0.5966(2) 0.0319(2) 0.61879(19) 0.0584(5) Uani 1 1 d . . . . .
H31 H 0.584787 -0.006513 0.690233 0.070 Uiso 1 1 calc R . . . .
C19 C 0.2953(2) 0.4655(2) 0.07266(17) 0.0570(5) Uani 1 1 d . . . . .
H19 H 0.354866 0.520846 0.025655 0.068 Uiso 1 1 calc R . . . .
C38 C 0.7844(2) 0.2359(2) 0.12060(18) 0.0594(5) Uani 1 1 d . . . . .
H38 H 0.749165 0.306543 0.098400 0.071 Uiso 1 1 calc R . . . .
C35 C 0.8889(2) 0.0262(2) 0.1845(2) 0.0671(6) Uani 1 1 d . . . . .
H35 H 0.924464 -0.044532 0.205395 0.081 Uiso 1 1 calc R . . . .
C37 C 0.8808(2) 0.2027(2) 0.0498(2) 0.0714(7) Uani 1 1 d . . . . .
H37 H 0.909545 0.250930 -0.019343 0.086 Uiso 1 1 calc R . . . .
C20 C 0.1918(2) 0.4494(3) 0.0460(2) 0.0701(7) Uani 1 1 d . . . . .
H20 H 0.182694 0.493904 -0.018996 0.084 Uiso 1 1 calc R . . . .
C23 C 0.2184(2) 0.3187(2) 0.2382(2) 0.0678(6) Uani 1 1 d . . . . .
H23 H 0.226494 0.274420 0.303682 0.081 Uiso 1 1 calc R . . . .
C36 C 0.9324(2) 0.0994(3) 0.0823(2) 0.0758(7) Uani 1 1 d . . . . .
H36 H 0.997579 0.077784 0.035535 0.091 Uiso 1 1 calc R . . . .
C42 C 0.9078(2) -0.2772(2) 0.4734(2) 0.0705(7) Uani 1 1 d . . . . .
H42 H 0.851214 -0.336286 0.486593 0.085 Uiso 1 1 calc R . . . .
C25 C 0.6738(2) 0.4476(3) 0.57481(18) 0.0735(7) Uani 1 1 d . . . . .
H25A H 0.690728 0.516896 0.589030 0.110 Uiso 1 1 calc GR . . . .
H25B H 0.709169 0.382848 0.615280 0.110 Uiso 1 1 calc GR . . . .
H25C H 0.587646 0.433540 0.593825 0.110 Uiso 1 1 calc GR . . . .
C21 C 0.1020(2) 0.3686(3) 0.1140(3) 0.0765(7) Uani 1 1 d . . . . .
H21 H 0.033048 0.357866 0.095026 0.092 Uiso 1 1 calc R . . . .
C46 C 0.9714(2) -0.0793(2) 0.4074(3) 0.0785(8) Uani 1 1 d . . . . .
H46 H 0.958360 -0.002038 0.374859 0.094 Uiso 1 1 calc R . . . .
C44 C 1.0985(3) -0.2190(3) 0.4842(3) 0.0855(9) Uani 1 1 d . . . . .
H44 H 1.169786 -0.237308 0.503669 0.103 Uiso 1 1 calc R . . . .
C22 C 0.1155(2) 0.3038(3) 0.2105(3) 0.0810(8) Uani 1 1 d . . . . .
H22 H 0.054756 0.249618 0.257438 0.097 Uiso 1 1 calc R . . . .
C5 C 0.3878(3) 0.9017(2) -0.0181(3) 0.0799(8) Uani 1 1 d . U . . .
H5 H 0.434446 0.868328 -0.067316 0.096 Uiso 1 1 calc R . . . .
C43 C 1.0145(3) -0.3043(3) 0.5027(2) 0.0879(9) Uani 1 1 d . . . . .
H43 H 1.028613 -0.381277 0.535091 0.106 Uiso 1 1 calc R . . . .
C45 C 1.0765(3) -0.1067(3) 0.4368(3) 0.0922(9) Uani 1 1 d . . . . .
H45 H 1.133159 -0.047919 0.424146 0.111 Uiso 1 1 calc R . . . .
C1 C 0.2866(3) 0.8902(2) 0.1603(3) 0.0897(9) Uani 1 1 d . U . . .
H1 H 0.264500 0.849034 0.231841 0.108 Uiso 1 1 calc R . . . .
C27 C 1.0692(2) 0.6129(3) 0.2573(2) 0.0800(7) Uani 1 1 d . U . . .
H27A H 1.111989 0.611031 0.187752 0.120 Uiso 1 1 calc GR . . . .
H27B H 1.112139 0.570240 0.306298 0.120 Uiso 1 1 calc GR . . . .
H27C H 1.063705 0.692062 0.257797 0.120 Uiso 1 1 calc GR . . . .
C4 C 0.3494(4) 1.0136(3) -0.0508(4) 0.1071(12) Uani 1 1 d . U . . .
H4 H 0.370828 1.055745 -0.122154 0.129 Uiso 1 1 calc R . . . .
C3 C 0.2792(3) 1.0630(3) 0.0222(4) 0.1198(15) Uani 1 1 d . U . . .
H3 H 0.252665 1.137889 -0.000244 0.144 Uiso 1 1 calc R . . . .
C2 C 0.2489(3) 1.0027(3) 0.1261(4) 0.1200(14) Uani 1 1 d . U . . .
H2 H 0.202648 1.036741 0.174996 0.144 Uiso 1 1 calc R . . . .


_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 C24 1.320(2) . ?
O2 C25 1.441(3) . ?
N1 C28 1.410(3) . ?
N1 C39 1.420(3) . ?
N1 C15 1.430(2) . ?
O1 C24 1.195(2) . ?
O4 C26 1.299(3) . ?
O4 C27 1.446(3) . ?
N2 C33 1.405(3) . ?
N2 C34 1.401(3) . ?
N2 C40 1.451(2) . ?
C14 C10 1.393(2) . ?
C14 C13 1.497(3) . ?
C14 C15 1.384(3) . ?
C9 C17 1.412(3) . ?
C9 C10 1.403(3) . ?
C9 C8 1.438(3) . ?
C17 C18 1.488(3) . ?
C17 C16 1.399(3) . ?
C10 C11 1.501(3) . ?
C12 C13 1.549(3) . ?
C12 C24 1.537(3) . ?
C12 C26 1.524(3) . ?
C12 C11 1.550(3) . ?
C33 C28 1.410(3) . ?
C33 C32 1.386(3) . ?
C18 C19 1.382(3) . ?
C18 C23 1.402(3) . ?
C28 C29 1.381(3) . ?
C16 C15 1.387(3) . ?
O3 C26 1.193(3) . ?
C39 C34 1.400(3) . ?
C39 C38 1.380(3) . ?
C8 C7 1.194(3) . ?
C29 C30 1.390(3) . ?
C32 C31 1.389(3) . ?
C34 C35 1.401(3) . ?
C40 C41 1.515(3) . ?
C7 C6 1.438(3) . ?
C41 C42 1.375(3) . ?
C41 C46 1.379(3) . ?
C30 C31 1.374(3) . ?
C6 C5 1.393(4) . ?
C6 C1 1.377(4) . ?
C19 C20 1.382(3) . ?
C38 C37 1.396(3) . ?
C35 C36 1.383(4) . ?
C37 C36 1.362(4) . ?
C20 C21 1.374(4) . ?
C23 C22 1.380(4) . ?
C42 C43 1.393(4) . ?
C21 C22 1.376(4) . ?
C46 C45 1.376(4) . ?
C44 C43 1.362(5) . ?
C44 C45 1.361(5) . ?
C5 C4 1.383(4) . ?
C1 C2 1.388(4) . ?
C4 C3 1.381(6) . ?
C3 C2 1.353(6) . ?

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
C24 O2 C25 117.67(18) . . ?
C28 N1 C39 118.84(15) . . ?
C28 N1 C15 119.10(15) . . ?
C39 N1 C15 117.81(16) . . ?
C26 O4 C27 118.2(2) . . ?
C33 N2 C40 119.91(19) . . ?
C34 N2 C33 119.14(16) . . ?
C34 N2 C40 120.14(18) . . ?
C10 C14 C13 111.04(16) . . ?
C15 C14 C10 119.88(17) . . ?
C15 C14 C13 129.06(16) . . ?
C17 C9 C8 123.36(17) . . ?
C10 C9 C17 118.57(17) . . ?
C10 C9 C8 118.05(17) . . ?
C9 C17 C18 123.72(17) . . ?
C16 C17 C9 118.68(17) . . ?
C16 C17 C18 117.60(18) . . ?
C14 C10 C9 121.51(17) . . ?
C14 C10 C11 110.18(16) . . ?
C9 C10 C11 128.30(16) . . ?
C13 C12 C11 104.44(15) . . ?
C24 C12 C13 111.04(16) . . ?
C24 C12 C11 109.64(15) . . ?
C26 C12 C13 112.28(16) . . ?
C26 C12 C24 107.35(16) . . ?
C26 C12 C11 112.12(16) . . ?
N2 C33 C28 118.46(18) . . ?
C32 C33 N2 123.03(18) . . ?
C32 C33 C28 118.48(19) . . ?
C14 C13 C12 102.52(14) . . ?
O2 C24 C12 112.72(15) . . ?
O1 C24 O2 123.5(2) . . ?
O1 C24 C12 123.76(19) . . ?
C19 C18 C17 122.17(19) . . ?
C19 C18 C23 118.1(2) . . ?
C23 C18 C17 119.63(19) . . ?
N1 C28 C33 117.54(17) . . ?
C29 C28 N1 122.61(17) . . ?
C29 C28 C33 119.79(18) . . ?
C15 C16 C17 122.20(18) . . ?
C34 C39 N1 117.94(19) . . ?
C38 C39 N1 122.04(18) . . ?
C38 C39 C34 119.99(19) . . ?
C7 C8 C9 173.9(2) . . ?
C14 C15 N1 121.60(17) . . ?
C14 C15 C16 119.15(17) . . ?
C16 C15 N1 119.24(17) . . ?
O4 C26 C12 112.67(19) . . ?
O3 C26 O4 122.7(2) . . ?
O3 C26 C12 124.4(2) . . ?
C28 C29 C30 120.91(19) . . ?
C33 C32 C31 121.12(19) . . ?
C39 C34 N2 118.43(18) . . ?
C39 C34 C35 118.4(2) . . ?
C35 C34 N2 123.2(2) . . ?
N2 C40 C41 116.31(17) . . ?
C8 C7 C6 179.3(3) . . ?
C42 C41 C40 120.1(2) . . ?
C42 C41 C46 117.5(2) . . ?
C46 C41 C40 122.3(2) . . ?
C10 C11 C12 103.19(15) . . ?
C31 C30 C29 119.5(2) . . ?
C5 C6 C7 120.5(2) . . ?
C1 C6 C7 120.5(2) . . ?
C1 C6 C5 119.0(2) . . ?
C30 C31 C32 120.1(2) . . ?
C20 C19 C18 120.4(2) . . ?
C39 C38 C37 120.6(2) . . ?
C36 C35 C34 120.7(2) . . ?
C36 C37 C38 119.7(2) . . ?
C21 C20 C19 121.1(2) . . ?
C22 C23 C18 120.7(2) . . ?
C37 C36 C35 120.6(2) . . ?
C41 C42 C43 120.8(3) . . ?
C20 C21 C22 119.1(2) . . ?
C45 C46 C41 121.4(3) . . ?
C45 C44 C43 119.0(2) . . ?
C21 C22 C23 120.4(3) . . ?
C4 C5 C6 119.8(3) . . ?
C44 C43 C42 120.6(3) . . ?
C44 C45 C46 120.7(3) . . ?
C6 C1 C2 120.4(3) . . ?
C3 C4 C5 120.2(4) . . ?
C2 C3 C4 120.2(3) . . ?
C3 C2 C1 120.4(4) . . ?

_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_mo_20250410b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2493650'
loop_
_audit_author_name
_audit_author_address
Yajuan
;Anhui Normal University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 N2 O4'
_chemical_formula_sum            'C50 H44 N2 O4'
_chemical_formula_weight         736.87
_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                   12.7014(9)
_cell_length_b                   12.8424(8)
_cell_length_c                   14.1011(10)
_cell_angle_alpha                106.295(2)
_cell_angle_beta                 108.766(2)
_cell_angle_gamma                92.511(2)
_cell_volume                     2067.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.119
_cell_measurement_theta_min      2.725
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0865 before and 0.0701 after correction. The Ratio of minimum to maximum transmission is 0.8244. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61438
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.563
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4266
_reflns_number_total             7251
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.051
_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)+(0.1187P)²+1.0038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2374
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C24 \\sim C23: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C24 \\sim C23 \\sim O4 \\sim C22 \\sim O3: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C44(H44A,H44B), C17(H17A,H17B), C23(H23A,H23B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C42(H42), C39(H39), C12(H12), C36(H36), C31(H31), C41(H41),
 C40(H40), C26(H26), C34(H34), C46(H46), C35(H35), C1(H1), C50(H50), C47(H47),
 C30(H30), C27(H27), C48(H48), C5(H5), C6(H6), C2(H2), C49(H49)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C4(H4A,H4B,H4C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.7786(2) 0.4997(2) 0.56963(19) 0.0779(7) Uani 1 1 d . . . . .
N2 N 0.6535(2) -0.0211(2) 0.47421(19) 0.0584(6) Uani 1 1 d . . . . .
N1 N 0.5535(2) 0.1160(2) 0.36193(18) 0.0570(6) Uani 1 1 d . . . . .
O4 O 0.8597(2) 0.5842(2) 0.4071(2) 0.0930(6) Uani 1 1 d . U . . .
O3 O 0.9011(2) 0.4152(2) 0.3590(3) 0.0964(7) Uani 1 1 d . U . . .
O1 O 0.6374(3) 0.5723(3) 0.4843(2) 0.1083(10) Uani 1 1 d . . . . .
C38 C 0.6514(2) -0.0410(2) 0.3705(2) 0.0537(7) Uani 1 1 d . . . . .
C18 C 0.5423(3) 0.3543(3) 0.2596(2) 0.0599(8) Uani 1 1 d . . . . .
C32 C 0.5821(2) 0.1503(3) 0.4728(2) 0.0544(7) Uani 1 1 d . . . . .
C14 C 0.5833(3) 0.2825(3) 0.3154(2) 0.0566(8) Uani 1 1 d . . . . .
C43 C 0.6019(2) 0.0289(2) 0.3137(2) 0.0525(7) Uani 1 1 d . . . . .
C10 C 0.4314(3) 0.3353(3) 0.1901(2) 0.0596(8) Uani 1 1 d . . . . .
C37 C 0.6329(2) 0.0808(3) 0.5289(2) 0.0547(7) Uani 1 1 d . . . . .
C13 C 0.5133(2) 0.1917(3) 0.3054(2) 0.0554(7) Uani 1 1 d . . . . .
C9 C 0.3961(3) 0.4145(3) 0.1372(3) 0.0662(9) Uani 1 1 d . . . . .
C33 C 0.5557(3) 0.2484(3) 0.5253(3) 0.0650(8) Uani 1 1 d . . . . .
H33 H 0.521209 0.294187 0.487886 0.078 Uiso 1 1 calc R . . . .
C42 C 0.5991(3) 0.0096(3) 0.2114(2) 0.0638(8) Uani 1 1 d . . . . .
H42 H 0.566978 0.056079 0.173698 0.077 Uiso 1 1 calc R . . . .
C39 C 0.6950(3) -0.1286(3) 0.3216(3) 0.0645(8) Uani 1 1 d . . . . .
H39 H 0.727786 -0.175483 0.358514 0.077 Uiso 1 1 calc R . . . .
C45 C 0.8189(3) -0.0916(2) 0.5765(2) 0.0567(8) Uani 1 1 d . . . . .
C11 C 0.3599(3) 0.2405(3) 0.1770(2) 0.0594(8) Uani 1 1 d . . . . .
C15 C 0.7064(2) 0.3198(3) 0.3805(3) 0.0614(8) Uani 1 1 d . . . . .
H15A H 0.753307 0.277471 0.346777 0.074 Uiso 1 1 calc R . . . .
H15B H 0.723106 0.313228 0.450478 0.074 Uiso 1 1 calc R . . . .
C12 C 0.4028(3) 0.1721(3) 0.2360(2) 0.0601(8) Uani 1 1 d . . . . .
H12 H 0.355921 0.110662 0.228981 0.072 Uiso 1 1 calc R . . . .
C25 C 0.2416(3) 0.2136(3) 0.1026(2) 0.0645(9) Uani 1 1 d . . . . .
C44 C 0.6931(3) -0.1000(3) 0.5288(3) 0.0652(9) Uani 1 1 d . . . . .
H44A H 0.663704 -0.173139 0.479532 0.078 Uiso 1 1 calc R . . . .
H44B H 0.661957 -0.091357 0.584523 0.078 Uiso 1 1 calc R . . . .
C8 C 0.3720(3) 0.4839(3) 0.0953(3) 0.0700(9) Uani 1 1 d . . . . .
C19 C 0.7068(3) 0.5136(3) 0.4831(3) 0.0684(9) Uani 1 1 d . . . . .
C36 C 0.6592(3) 0.1149(3) 0.6376(2) 0.0708(9) Uani 1 1 d . . . . .
H36 H 0.695523 0.070853 0.676243 0.085 Uiso 1 1 calc R . . . .
C22 C 0.8390(3) 0.4759(4) 0.3829(4) 0.0873(7) Uani 1 1 d . U . . .
C7 C 0.3406(3) 0.5651(3) 0.0438(3) 0.0677(9) Uani 1 1 d . . . . .
C31 C 0.1570(3) 0.1706(3) 0.1287(3) 0.0761(10) Uani 1 1 d . . . . .
H31 H 0.174764 0.160183 0.194425 0.091 Uiso 1 1 calc R . . . .
C16 C 0.7243(3) 0.4406(3) 0.3851(3) 0.0620(8) Uani 1 1 d . . . . .
C17 C 0.6314(3) 0.4486(3) 0.2845(3) 0.0693(9) Uani 1 1 d . . . . .
H17A H 0.602740 0.517984 0.298563 0.083 Uiso 1 1 calc R . . . .
H17B H 0.659801 0.440701 0.227102 0.083 Uiso 1 1 calc R . . . .
C41 C 0.6441(3) -0.0787(3) 0.1646(3) 0.0768(10) Uani 1 1 d . . . . .
H41 H 0.642407 -0.090798 0.095880 0.092 Uiso 1 1 calc R . . . .
C40 C 0.6909(3) -0.1478(3) 0.2189(3) 0.0733(10) Uani 1 1 d . . . . .
H40 H 0.719803 -0.207559 0.186881 0.088 Uiso 1 1 calc R . . . .
C26 C 0.2111(3) 0.2265(3) 0.0033(2) 0.0775(10) Uani 1 1 d . . . . .
H26 H 0.265798 0.253934 -0.017718 0.093 Uiso 1 1 calc R . . . .
C34 C 0.5808(3) 0.2788(3) 0.6342(3) 0.0786(10) Uani 1 1 d . . . . .
H34 H 0.562059 0.344210 0.669000 0.094 Uiso 1 1 calc R . . . .
C46 C 0.8922(3) -0.0031(3) 0.5894(3) 0.0733(10) Uani 1 1 d . . . . .
H46 H 0.864599 0.054997 0.566963 0.088 Uiso 1 1 calc R . . . .
C3 C 0.2794(4) 0.7267(4) -0.0535(3) 0.0826(11) Uani 1 1 d . . . . .
C35 C 0.6327(3) 0.2125(4) 0.6894(3) 0.0832(11) Uani 1 1 d . . . . .
H35 H 0.650293 0.233056 0.762021 0.100 Uiso 1 1 calc R . . . .
C1 C 0.4197(4) 0.6458(4) 0.0495(3) 0.0938(13) Uani 1 1 d . . . . .
H1 H 0.495198 0.646849 0.086311 0.113 Uiso 1 1 calc R . . . .
C50 C 0.8641(4) -0.1764(3) 0.6101(3) 0.0824(11) Uani 1 1 d . . . . .
H50 H 0.816523 -0.238252 0.601146 0.099 Uiso 1 1 calc R . . . .
C47 C 1.0073(3) 0.0009(4) 0.6356(3) 0.0871(12) Uani 1 1 d . . . . .
H47 H 1.055586 0.061381 0.642855 0.104 Uiso 1 1 calc R . . . .
C30 C 0.0464(3) 0.1424(4) 0.0598(3) 0.0904(12) Uani 1 1 d . . . . .
H30 H -0.008484 0.114106 0.080129 0.108 Uiso 1 1 calc R . . . .
C27 C 0.1012(4) 0.1994(4) -0.0647(3) 0.0928(13) Uani 1 1 d . . . . .
H27 H 0.083390 0.210690 -0.130045 0.111 Uiso 1 1 calc R . . . .
C28 C 0.0170(3) 0.1562(4) -0.0391(3) 0.0912(13) Uani 1 1 d . . . . .
C48 C 1.0505(4) -0.0813(4) 0.6704(3) 0.0968(13) Uani 1 1 d . . . . .
H48 H 1.127668 -0.076787 0.702867 0.116 Uiso 1 1 calc R . . . .
C5 C 0.2016(4) 0.6474(4) -0.0595(4) 0.1023(14) Uani 1 1 d . . . . .
H5 H 0.126248 0.647023 -0.096612 0.123 Uiso 1 1 calc R . . . .
C6 C 0.2307(3) 0.5670(4) -0.0121(4) 0.0936(13) Uani 1 1 d . . . . .
H6 H 0.174979 0.513549 -0.018194 0.112 Uiso 1 1 calc R . . . .
C23 C 0.9637(4) 0.6306(4) 0.4027(4) 0.1000(8) Uani 1 1 d . U . . .
H23A H 1.004117 0.687168 0.468903 0.120 Uiso 1 1 calc R . . . .
H23B H 1.010641 0.573796 0.393069 0.120 Uiso 1 1 calc R . . . .
C20 C 0.7628(4) 0.5545(4) 0.6691(3) 0.0985(13) Uani 1 1 d . . . . .
H20A H 0.774805 0.633393 0.684041 0.118 Uiso 1 1 calc R . . . .
H20B H 0.686820 0.532598 0.664500 0.118 Uiso 1 1 calc R . . . .
C2 C 0.3885(4) 0.7246(4) 0.0015(4) 0.0999(14) Uani 1 1 d . . . . .
H2 H 0.443714 0.778106 0.006872 0.120 Uiso 1 1 calc R . . . .
C49 C 0.9795(4) -0.1705(4) 0.6571(4) 0.1028(15) Uani 1 1 d . . . . .
H49 H 1.008264 -0.228175 0.679601 0.123 Uiso 1 1 calc R . . . .
C29 C -0.1030(4) 0.1266(5) -0.1168(4) 0.1284(19) Uani 1 1 d . . . . .
H29A H -0.105021 0.073799 -0.181141 0.193 Uiso 1 1 calc GR . . . .
H29B H -0.129483 0.191377 -0.131205 0.193 Uiso 1 1 calc GR . . . .
H29C H -0.150166 0.096035 -0.087157 0.193 Uiso 1 1 calc GR . . . .
C4 C 0.2451(5) 0.8139(5) -0.1057(5) 0.133(2) Uani 1 1 d . . . . .
H4A H 0.169330 0.791833 -0.154549 0.200 Uiso 1 1 calc GR . . . .
H4B H 0.294579 0.823371 -0.142724 0.200 Uiso 1 1 calc GR . . . .
H4C H 0.249740 0.881902 -0.052999 0.200 Uiso 1 1 calc GR . . . .
C21 C 0.8435(5) 0.5232(5) 0.7529(4) 0.132(2) Uani 1 1 d . . . . .
H21A H 0.836796 0.444739 0.733715 0.198 Uiso 1 1 calc GR . . . .
H21B H 0.828566 0.551356 0.817150 0.198 Uiso 1 1 calc GR . . . .
H21C H 0.918341 0.553100 0.762805 0.198 Uiso 1 1 calc GR . . . .
C24 C 0.9425(4) 0.6758(4) 0.3196(5) 0.1203(12) Uani 1 1 d . U . . .
H24A H 0.904524 0.619403 0.253905 0.180 Uiso 1 1 calc GR . . . .
H24B H 1.012376 0.706815 0.319075 0.180 Uiso 1 1 calc GR . . . .
H24C H 0.896124 0.732116 0.329184 0.180 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
O2 C19 1.332(4) . ?
O2 C20 1.464(4) . ?
N2 C38 1.403(4) . ?
N2 C37 1.402(4) . ?
N2 C44 1.451(4) . ?
N1 C32 1.416(4) . ?
N1 C43 1.412(4) . ?
N1 C13 1.434(4) . ?
O4 C22 1.329(5) . ?
O4 C23 1.452(5) . ?
O3 C22 1.191(4) . ?
O1 C19 1.185(4) . ?
C38 C43 1.405(4) . ?
C38 C39 1.384(4) . ?
C18 C14 1.387(4) . ?
C18 C10 1.397(4) . ?
C18 C17 1.503(5) . ?
C32 C37 1.398(4) . ?
C32 C33 1.386(4) . ?
C14 C13 1.380(4) . ?
C14 C15 1.511(4) . ?
C43 C42 1.382(4) . ?
C10 C9 1.429(5) . ?
C10 C11 1.418(5) . ?
C37 C36 1.391(4) . ?
C13 C12 1.392(4) . ?
C9 C8 1.199(5) . ?
C33 C34 1.396(5) . ?
C42 C41 1.389(5) . ?
C39 C40 1.383(5) . ?
C45 C44 1.507(4) . ?
C45 C46 1.368(4) . ?
C45 C50 1.382(4) . ?
C11 C12 1.386(4) . ?
C11 C25 1.488(4) . ?
C15 C16 1.537(4) . ?
C25 C31 1.383(5) . ?
C25 C26 1.387(4) . ?
C8 C7 1.432(5) . ?
C19 C16 1.525(5) . ?
C36 C35 1.377(5) . ?
C22 C16 1.520(5) . ?
C7 C1 1.378(5) . ?
C7 C6 1.369(5) . ?
C31 C30 1.389(5) . ?
C16 C17 1.559(4) . ?
C41 C40 1.364(5) . ?
C26 C27 1.378(5) . ?
C34 C35 1.363(5) . ?
C46 C47 1.387(5) . ?
C3 C5 1.352(6) . ?
C3 C2 1.359(6) . ?
C3 C4 1.512(5) . ?
C1 C2 1.373(6) . ?
C50 C49 1.389(6) . ?
C47 C48 1.349(6) . ?
C30 C28 1.388(6) . ?
C27 C28 1.375(6) . ?
C28 C29 1.519(5) . ?
C48 C49 1.357(6) . ?
C5 C6 1.383(5) . ?
C23 C24 1.405(6) . ?
C20 C21 1.459(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 O2 C20 116.5(3) . . ?
C38 N2 C44 119.2(3) . . ?
C37 N2 C38 119.9(2) . . ?
C37 N2 C44 120.3(3) . . ?
C32 N1 C13 119.1(2) . . ?
C43 N1 C32 119.4(2) . . ?
C43 N1 C13 117.3(2) . . ?
C22 O4 C23 117.6(3) . . ?
N2 C38 C43 119.2(3) . . ?
C39 C38 N2 122.0(3) . . ?
C39 C38 C43 118.8(3) . . ?
C14 C18 C10 121.4(3) . . ?
C14 C18 C17 111.2(3) . . ?
C10 C18 C17 127.3(3) . . ?
C37 C32 N1 118.8(3) . . ?
C33 C32 N1 121.1(3) . . ?
C33 C32 C37 119.9(3) . . ?
C18 C14 C15 110.3(3) . . ?
C13 C14 C18 120.1(3) . . ?
C13 C14 C15 129.5(3) . . ?
C38 C43 N1 119.0(3) . . ?
C42 C43 N1 121.5(3) . . ?
C42 C43 C38 119.5(3) . . ?
C18 C10 C9 117.5(3) . . ?
C18 C10 C11 118.8(3) . . ?
C11 C10 C9 123.7(3) . . ?
C32 C37 N2 119.5(3) . . ?
C36 C37 N2 122.3(3) . . ?
C36 C37 C32 118.2(3) . . ?
C14 C13 N1 121.3(3) . . ?
C14 C13 C12 118.7(3) . . ?
C12 C13 N1 119.9(3) . . ?
C8 C9 C10 176.6(4) . . ?
C32 C33 C34 120.3(3) . . ?
C43 C42 C41 120.4(3) . . ?
C40 C39 C38 121.2(3) . . ?
C46 C45 C44 123.4(3) . . ?
C46 C45 C50 117.4(3) . . ?
C50 C45 C44 119.2(3) . . ?
C10 C11 C25 121.8(3) . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 C25 120.0(3) . . ?
C14 C15 C16 103.4(2) . . ?
C11 C12 C13 122.7(3) . . ?
C31 C25 C11 120.8(3) . . ?
C31 C25 C26 116.8(3) . . ?
C26 C25 C11 122.4(3) . . ?
N2 C44 C45 115.6(3) . . ?
C9 C8 C7 178.6(4) . . ?
O2 C19 C16 110.3(3) . . ?
O1 C19 O2 123.5(3) . . ?
O1 C19 C16 126.1(3) . . ?
C35 C36 C37 121.6(3) . . ?
O4 C22 C16 110.9(3) . . ?
O3 C22 O4 124.0(4) . . ?
O3 C22 C16 125.1(4) . . ?
C1 C7 C8 121.3(3) . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 C1 117.0(3) . . ?
C25 C31 C30 122.0(3) . . ?
C15 C16 C17 105.0(3) . . ?
C19 C16 C15 109.6(3) . . ?
C19 C16 C17 109.5(3) . . ?
C22 C16 C15 112.8(3) . . ?
C22 C16 C19 110.6(3) . . ?
C22 C16 C17 109.1(3) . . ?
C18 C17 C16 103.0(3) . . ?
C40 C41 C42 120.3(3) . . ?
C41 C40 C39 119.7(3) . . ?
C27 C26 C25 121.2(4) . . ?
C35 C34 C33 119.9(3) . . ?
C45 C46 C47 120.8(3) . . ?
C5 C3 C2 117.3(4) . . ?
C5 C3 C4 120.8(4) . . ?
C2 C3 C4 121.9(4) . . ?
C34 C35 C36 120.0(3) . . ?
C2 C1 C7 120.9(4) . . ?
C45 C50 C49 120.9(4) . . ?
C48 C47 C46 121.4(4) . . ?
C28 C30 C31 120.6(4) . . ?
C28 C27 C26 122.1(4) . . ?
C30 C28 C29 122.3(5) . . ?
C27 C28 C30 117.3(3) . . ?
C27 C28 C29 120.4(4) . . ?
C47 C48 C49 118.8(4) . . ?
C3 C5 C6 121.9(4) . . ?
C7 C6 C5 120.9(4) . . ?
C24 C23 O4 111.1(4) . . ?
C21 C20 O2 108.3(4) . . ?
C3 C2 C1 121.9(4) . . ?
C48 C49 C50 120.6(4) . . ?

_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_cu_20250413b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2493656'
loop_
_audit_author_name
_audit_author_address
Yajuan
;Anhui Normal University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H66 N2 O9'
_chemical_formula_sum            'C75 H66 N2 O9'
_chemical_formula_weight         1139.29
_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      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                   15.3348(9)
_cell_length_b                   15.7859(9)
_cell_length_c                   16.1062(9)
_cell_angle_alpha                61.643(2)
_cell_angle_beta                 82.789(3)
_cell_angle_gamma                74.741(4)
_cell_volume                     3310.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      62.265
_cell_measurement_theta_min      2.987
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4397
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1096 before and 0.0755 after correction. The Ratio of minimum to maximum transmission is 0.5839. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.381
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6914
_reflns_number_total             12134
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         12134
_refine_ls_number_restraints     933
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.1002
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1912P)²+0.7554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2940
_refine_ls_wR_factor_ref         0.3417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C4A-C19 \\sim C21-C19 \\sim C8A-C19 \\sim C20-C19
 with sigma of 0.02
 C6-C0 \\sim C5-C6 \\sim C02B-C0 \\sim C4-C5 \\sim C2-C3 \\sim C3A-C01{ \\sim
C2-C1 \\sim C3A-C2A \\sim C02B-
 C01{ \\sim C1-C6 \\sim C2A-C6 \\sim C4-C3
 with sigma of 0.02
 C64-C63 \\sim C63-C3AA \\sim C3AA-C6AA \\sim C65-C64 \\sim C68-C63 \\sim
C67-C68 \\sim C67-C66 \\sim C65-
 C66 \\sim C1AA-C6AA \\sim C0AA-C5AA \\sim C1AA-C5AA \\sim C0AA-C63
 with sigma of 0.02
 C59-C58 \\sim C2AA-C9AA \\sim C60-C58 \\sim C2AA-C7AA \\sim O7-C2AA \\sim
O7-C58
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C6 \\sim C3 \\sim C5 \\sim C4 \\sim C1 \\sim C2 \\sim C01{ \\sim C0 \\sim C02B
\\sim C2A \\sim C3A: within 2A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 2A
C19 \\sim C21 \\sim C20 \\sim C8A \\sim C4A: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C63 \\sim C68 \\sim C66 \\sim C64 \\sim C67 \\sim C65 \\sim C0AA \\sim C1AA
\\sim C3AA \\sim C5AA \\sim C6AA: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C68 \\sim C66 \\sim C64 \\sim C67 \\sim C65 \\sim C0AA \\sim C1AA \\sim C3AA
\\sim C5AA \\sim C6AA \\sim C63: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C58 \\sim C60 \\sim C59: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C54 \\sim C55 \\sim C56: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C58 \\sim C60 \\sim C59 \\sim C2AA \\sim C7AA \\sim C9AA: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
O7 \\sim C58 \\sim C60 \\sim C59 \\sim C2AA \\sim C7AA \\sim C9AA: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
O4 \\sim O3 \\sim C18 \\sim C19 \\sim C21 \\sim C20 \\sim C8A \\sim C4A: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C15 \\sim C18: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C14 \\sim C16 \\sim C15 \\sim C17 \\sim C13 \\sim C12: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C01{) \\sim Ueq, Uanis(C0) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C6)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C19) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
3. Rigid body (RIGU) restrains
 C19, C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C8A, C19, C4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C6, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C6, C0, C02B, C01{, C3A, C2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C63, C68, C67, C66, C65, C64
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C63, C3AA, C6AA, C1AA, C5AA, C0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C58, C59, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C2AA, C7AA, C9AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Sof(H19A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=1-FVAR(1)
 Sof(H19)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=FVAR(1)
 Sof(C01{)=Sof(H01{)=Sof(C02B)=Sof(H02B)=Sof(C0)=Sof(H0)=Sof(C2A)=Sof(H2A)=
 Sof(C3A)=Sof(H3A)=1-FVAR(2)
 Sof(C3)=Sof(H3)=Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C1)=Sof(H1)=Sof(C2)=
 Sof(H2)=FVAR(2)
 Sof(C1AA)=Sof(H1AA)=Sof(C5AA)=Sof(H5AA)=Sof(C0AA)=Sof(H0AA)=Sof(C3AA)=
 Sof(H3AA)=Sof(C6AA)=Sof(H6AA)=1-FVAR(3)
 Sof(C68)=Sof(H68)=Sof(C66)=Sof(H66)=Sof(C64)=Sof(H64)=Sof(C67)=Sof(H67)=
 Sof(C65)=Sof(H65)=FVAR(3)
 Sof(C2AA)=Sof(H2AA)=Sof(C7AA)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C9AA)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(4)
 Sof(C58)=Sof(H58)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C23(H23), C54(H54), C58(H58), C19(H19), C19(H19A), C2AA(H2AA)
5.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C16(H16A,H16B), C14(H14A,H14B), C48(H48A,H48B)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C41(H41), C42(H42), C40(H40), C33(H33), C35(H35), C34(H34),
 C73(H73), C71(H71), C26(H26), C30(H30), C69(H69), C68(H68), C72(H72), C27(H27),
  C28(H28), C70(H70), C66(H66), C3(H3), C29(H29), C64(H64), C67(H67), C5(H5),
 C65(H65), C4(H4), C1(H1), C2(H2), C01{(H01{), C02B(H02B), C0(H0), C2A(H2A),
 C3A(H3A), C1AA(H1AA), C5AA(H5AA), C0AA(H0AA), C3AA(H3AA), C6AA(H6AA)
5.d Fitted hexagon refined as free rotating group:
 C01{(C02B,C0,C6,C2A,C3A), C1AA(C5AA,C0AA,C63,C3AA,C6AA)
5.e Idealised Me refined as rotating group:
 C75(H75A,H75B,H75C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C60(H60A,H60B,
 H60C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C), C21(H21A,
 H21B,H21C), C20(H20A,H20B,H20C), C8A(H8AA,H8AB,H8AC), C4A(H4AA,H4AB,H4AC),
 C7AA(H7AA,H7AB,H7AC), C9AA(H9AA,H9AB,H9AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.7281(2) 0.4433(2) 0.19621(19) 0.0596(7) Uani 1 1 d . . . . .
O5 O 0.7604(2) 0.6205(2) 0.1633(2) 0.0803(8) Uani 1 1 d . . . . .
O9 O 0.52106(19) 0.7022(3) -0.1150(3) 0.0889(9) Uani 1 1 d . . . . .
N1 N 0.6321(2) 0.3456(2) 0.3543(2) 0.0643(8) Uani 1 1 d . . . . .
O7 O 0.6352(3) 0.8325(2) -0.2547(2) 0.0986(9) Uani 1 1 d D U . . .
O8 O 0.6081(2) 0.6096(3) -0.1780(3) 0.0966(10) Uani 1 1 d . . . . .
O4 O 0.8485(2) 0.2079(3) 0.6848(2) 0.0915(6) Uani 1 1 d . U . . .
O2 O 0.6632(3) 0.3032(2) 0.7591(2) 0.0943(10) Uani 1 1 d . . . . .
O6 O 0.6595(3) 0.8543(2) -0.1329(2) 0.0975(10) Uani 1 1 d . . . . .
O1 O 0.6651(3) 0.4050(3) 0.6054(2) 0.1145(13) Uani 1 1 d . . . . .
C52 C 0.7733(2) 0.4683(3) 0.1098(2) 0.0575(8) Uani 1 1 d . . . . .
C37 C 0.6819(2) 0.4955(3) 0.2459(2) 0.0607(8) Uani 1 1 d . . . . .
C38 C 0.7549(2) 0.3403(2) 0.2501(2) 0.0584(8) Uani 1 1 d . . . . .
C44 C 0.8351(2) 0.3812(3) 0.1155(2) 0.0592(8) Uani 1 1 d . . . . .
C51 C 0.7541(2) 0.5529(3) 0.0230(2) 0.0611(8) Uani 1 1 d . . . . .
O3 O 0.7890(2) 0.0790(3) 0.7754(3) 0.1091(10) Uani 1 1 d . U . . .
C39 C 0.7084(3) 0.2887(3) 0.3298(2) 0.0625(8) Uani 1 1 d . . . . .
C32 C 0.6307(3) 0.4464(3) 0.3248(2) 0.0635(9) Uani 1 1 d . . . . .
C13 C 0.6173(3) 0.2551(3) 0.5266(3) 0.0670(6) Uani 1 1 d . U . . .
C46 C 0.8731(2) 0.4702(3) -0.0487(2) 0.0636(9) Uani 1 1 d . . . . .
C9 C 0.4787(3) 0.2034(3) 0.5974(3) 0.0645(9) Uani 1 1 d . . . . .
C43 C 0.8225(2) 0.2990(3) 0.2056(2) 0.0609(8) Uani 1 1 d . . . . .
C47 C 0.8035(2) 0.5518(3) -0.0545(2) 0.0648(9) Uani 1 1 d . . . . .
C49 C 0.6751(2) 0.6892(3) -0.1135(3) 0.0643(9) Uani 1 1 d . . . . .
C45 C 0.8881(2) 0.3831(3) 0.0358(2) 0.0604(8) Uani 1 1 d . . . . .
C17 C 0.5659(3) 0.2097(3) 0.6060(3) 0.0667(6) Uani 1 1 d . U . . .
C12 C 0.5815(3) 0.2953(3) 0.4375(3) 0.0663(7) Uani 1 1 d . U . . .
C8 C 0.4314(3) 0.1519(3) 0.6821(3) 0.0681(9) Uani 1 1 d . . . . .
C74 C 0.9562(2) 0.2930(3) 0.0445(2) 0.0659(9) Uani 1 1 d . . . . .
C61 C 0.9262(3) 0.4794(3) -0.1311(3) 0.0710(10) Uani 1 1 d . . . . .
C53 C 0.6000(3) 0.6594(3) -0.1396(3) 0.0720(10) Uani 1 1 d . . . . .
C57 C 0.6554(3) 0.8016(3) -0.1652(3) 0.0704(10) Uani 1 1 d . . . . .
C10 C 0.4407(3) 0.2477(3) 0.5064(3) 0.0683(9) Uani 1 1 d . . . . .
C36 C 0.6958(3) 0.5869(3) 0.2283(3) 0.0722(10) Uani 1 1 d . . . . .
C50 C 0.6816(3) 0.6473(3) -0.0055(3) 0.0692(9) Uani 1 1 d . . . . .
H50A H 0.698884 0.692817 0.010274 0.083 Uiso 1 1 calc R . . . .
H50B H 0.624622 0.633935 0.025052 0.083 Uiso 1 1 calc R . . . .
C11 C 0.4939(3) 0.2928(3) 0.4279(3) 0.0699(9) Uani 1 1 d . . . . .
H11 H 0.469635 0.321941 0.367796 0.084 Uiso 1 1 calc R . . . .
C16 C 0.6157(3) 0.1763(3) 0.6947(3) 0.0695(6) Uani 1 1 d . U . . .
H16A H 0.637247 0.104894 0.726476 0.083 Uiso 1 1 calc R . . . .
H16B H 0.577197 0.196928 0.737634 0.083 Uiso 1 1 calc R . . . .
C41 C 0.8083(3) 0.1414(3) 0.3317(3) 0.0790(11) Uani 1 1 d . . . . .
H41 H 0.827322 0.072725 0.361681 0.095 Uiso 1 1 calc R . . . .
C42 C 0.8514(3) 0.1942(3) 0.2498(3) 0.0718(10) Uani 1 1 d . . . . .
H42 H 0.897878 0.162212 0.224392 0.086 Uiso 1 1 calc R . . . .
C40 C 0.7369(3) 0.1865(3) 0.3722(3) 0.0770(11) Uani 1 1 d . . . . .
H40 H 0.709002 0.147889 0.427012 0.092 Uiso 1 1 calc R . . . .
C15 C 0.6960(3) 0.2280(3) 0.6600(3) 0.0722(6) Uani 1 1 d . U . . .
C14 C 0.7076(3) 0.2543(3) 0.5548(3) 0.0696(6) Uani 1 1 d . U . . .
H14A H 0.721744 0.318660 0.518365 0.084 Uiso 1 1 calc R . . . .
H14B H 0.755350 0.205070 0.545884 0.084 Uiso 1 1 calc R . . . .
C18 C 0.7811(3) 0.1621(4) 0.7142(3) 0.0840(6) Uani 1 1 d . U . . .
C22 C 0.6732(3) 0.3236(3) 0.6700(3) 0.0728(10) Uani 1 1 d . . . . .
C48 C 0.7686(3) 0.6442(3) -0.1432(3) 0.0688(9) Uani 1 1 d . . . . .
H48A H 0.762604 0.628789 -0.193418 0.083 Uiso 1 1 calc R . . . .
H48B H 0.808438 0.689253 -0.164013 0.083 Uiso 1 1 calc R . . . .
C31 C 0.3450(3) 0.2546(3) 0.4916(3) 0.0768(11) Uani 1 1 d . . . . .
C7 C 0.3974(3) 0.1048(3) 0.7545(3) 0.0783(11) Uani 1 1 d . . . . .
C62 C 0.9703(3) 0.4929(3) -0.2003(3) 0.0783(11) Uani 1 1 d . . . . .
C33 C 0.5831(3) 0.4949(3) 0.3752(3) 0.0816(12) Uani 1 1 d . . . . .
H33 H 0.547418 0.463419 0.426317 0.098 Uiso 1 1 calc R . . . .
C35 C 0.6464(4) 0.6361(4) 0.2771(3) 0.0918(14) Uani 1 1 d . . . . .
H35 H 0.651422 0.699286 0.261850 0.110 Uiso 1 1 calc R . . . .
C34 C 0.5891(4) 0.5897(4) 0.3491(4) 0.0970(15) Uani 1 1 d . . . . .
H34 H 0.553937 0.623600 0.380314 0.116 Uiso 1 1 calc R . . . .
C73 C 1.0359(3) 0.2648(4) 0.0910(5) 0.1061(17) Uani 1 1 d . . . . .
H73 H 1.047193 0.303237 0.115947 0.127 Uiso 1 1 calc R . . . .
C23 C 0.6406(4) 0.3864(4) 0.7830(4) 0.1020(16) Uani 1 1 d . . . . .
H23 H 0.622934 0.449240 0.725794 0.122 Uiso 1 1 calc R . . . .
C71 C 1.0843(5) 0.1234(4) 0.0647(4) 0.114(2) Uani 1 1 d . . . . .
H71 H 1.126560 0.065875 0.072072 0.136 Uiso 1 1 calc R . . . .
C26 C 0.3057(4) 0.1743(5) 0.5355(4) 0.0982(15) Uani 1 1 d . . . . .
H26 H 0.339912 0.112796 0.576646 0.118 Uiso 1 1 calc R . . . .
C54 C 0.4374(4) 0.6983(6) -0.1472(6) 0.1280(16) Uani 1 1 d . U . . .
H54 H 0.445356 0.701765 -0.209963 0.154 Uiso 1 1 calc R . . . .
C30 C 0.2914(4) 0.3447(5) 0.4301(4) 0.1127(18) Uani 1 1 d . . . . .
H30 H 0.316285 0.399759 0.398900 0.135 Uiso 1 1 calc R . . . .
C58 C 0.6002(10) 0.9361(9) -0.3211(10) 0.1006(11) Uani 0.438(11) 1 d D U P A 1
H58 H 0.575616 0.972502 -0.284985 0.121 Uiso 0.438(11) 1 calc R . P A 1
C69 C 0.9421(4) 0.2369(4) 0.0081(5) 0.117(2) Uani 1 1 d . . . . .
H69 H 0.888740 0.254317 -0.023965 0.141 Uiso 1 1 calc R . . . .
C68 C 1.0583(7) 0.5968(9) -0.3211(7) 0.1083(10) Uani 0.554(12) 1 d D U P B 1
H68 H 1.044272 0.635722 -0.290272 0.130 Uiso 0.554(12) 1 calc R . P B 1
C72 C 1.1000(4) 0.1796(5) 0.1015(6) 0.129(2) Uani 1 1 d . . . . .
H72 H 1.153522 0.161186 0.133647 0.155 Uiso 1 1 calc R . . . .
C27 C 0.2144(4) 0.1843(7) 0.5186(5) 0.122(2) Uani 1 1 d . . . . .
H27 H 0.188307 0.130122 0.547949 0.146 Uiso 1 1 calc R . . . .
C19 C 0.9371(4) 0.1536(4) 0.7282(4) 0.0964(7) Uani 1 1 d D U . . .
H19 H 0.925945 0.110142 0.794460 0.116 Uiso 0.492(6) 1 calc R . P C 1
H19A H 0.950511 0.083550 0.743447 0.116 Uiso 0.508(6) 1 calc R . P C 2
C75 C 0.7817(5) 0.7108(4) 0.1445(5) 0.122(2) Uani 1 1 d . . . . .
H75A H 0.829735 0.723397 0.099021 0.183 Uiso 1 1 calc GR . . . .
H75B H 0.800415 0.705364 0.201827 0.183 Uiso 1 1 calc GR . . . .
H75C H 0.729241 0.764282 0.119939 0.183 Uiso 1 1 calc GR . . . .
C24 C 0.5619(5) 0.3693(6) 0.8493(5) 0.130(2) Uani 1 1 d . . . . .
H24A H 0.513807 0.364518 0.820108 0.195 Uiso 1 1 calc GR . . . .
H24B H 0.541381 0.423540 0.864073 0.195 Uiso 1 1 calc GR . . . .
H24C H 0.580155 0.308892 0.906238 0.195 Uiso 1 1 calc GR . . . .
C28 C 0.1656(5) 0.2752(8) 0.4585(6) 0.139(3) Uani 1 1 d . . . . .
H28 H 0.105274 0.282678 0.447560 0.167 Uiso 1 1 calc R . . . .
C70 C 1.0085(6) 0.1513(5) 0.0185(6) 0.146(3) Uani 1 1 d . . . . .
H70 H 0.998383 0.113620 -0.007967 0.175 Uiso 1 1 calc R . . . .
C66 C 1.1366(7) 0.5595(9) -0.4376(8) 0.1091(10) Uani 0.554(12) 1 d D U P B 1
H66 H 1.173252 0.576608 -0.490913 0.131 Uiso 0.554(12) 1 calc R . P B 1
C3 C 0.2963(9) -0.0754(10) 1.0102(10) 0.1176(11) Uani 0.490(7) 1 d D U P D 1
H3 H 0.272883 -0.114406 1.068168 0.141 Uiso 0.490(7) 1 calc R . P D 1
C29 C 0.2023(4) 0.3546(7) 0.4143(5) 0.143(3) Uani 1 1 d . . . . .
H29 H 0.167505 0.415786 0.373261 0.171 Uiso 1 1 calc R . . . .
C64 C 1.0566(8) 0.4480(9) -0.3201(7) 0.1087(10) Uani 0.554(12) 1 d D U P B 1
H64 H 1.040636 0.387357 -0.290888 0.130 Uiso 0.554(12) 1 calc R . P B 1
C25 C 0.7221(5) 0.3843(7) 0.8229(8) 0.171(4) Uani 1 1 d . . . . .
H25A H 0.741370 0.321041 0.876661 0.257 Uiso 1 1 calc GR . . . .
H25B H 0.709298 0.435403 0.842097 0.257 Uiso 1 1 calc GR . . . .
H25C H 0.769169 0.395191 0.776283 0.257 Uiso 1 1 calc GR . . . .
C67 C 1.1100(8) 0.6261(10) -0.4008(8) 0.1091(10) Uani 0.554(12) 1 d D U P B 1
H67 H 1.126237 0.686514 -0.428619 0.131 Uiso 0.554(12) 1 calc R . P B 1
C60 C 0.6787(11) 0.9739(9) -0.3766(9) 0.1034(13) Uani 0.438(11) 1 d D U P A 1
H60A H 0.704783 1.000374 -0.345537 0.155 Uiso 0.438(11) 1 calc GR . P A 1
H60B H 0.658931 1.024998 -0.438559 0.155 Uiso 0.438(11) 1 calc GR . P A 1
H60C H 0.723053 0.920772 -0.381479 0.155 Uiso 0.438(11) 1 calc GR . P A 1
C5 C 0.2653(7) 0.0431(10) 0.8492(9) 0.1173(11) Uani 0.490(7) 1 d D U P D 1
H5 H 0.225318 0.080694 0.798697 0.141 Uiso 0.490(7) 1 calc R . P D 1
C55 C 0.4108(5) 0.6068(6) -0.0779(6) 0.1390(17) Uani 1 1 d . U . . .
H55A H 0.452312 0.550930 -0.080861 0.208 Uiso 1 1 calc GR . . . .
H55B H 0.350903 0.609245 -0.091984 0.208 Uiso 1 1 calc GR . . . .
H55C H 0.411800 0.600471 -0.015737 0.208 Uiso 1 1 calc GR . . . .
C56 C 0.3691(4) 0.7846(6) -0.1489(6) 0.1402(18) Uani 1 1 d . U . . .
H56A H 0.369109 0.784922 -0.089475 0.210 Uiso 1 1 calc GR . . . .
H56B H 0.310481 0.780785 -0.159929 0.210 Uiso 1 1 calc GR . . . .
H56C H 0.383205 0.844292 -0.198525 0.210 Uiso 1 1 calc GR . . . .
C59 C 0.5240(12) 0.9365(9) -0.3705(9) 0.1028(14) Uani 0.438(11) 1 d D U P A 1
H59A H 0.543258 0.887006 -0.391773 0.154 Uiso 0.438(11) 1 calc GR . P A 1
H59B H 0.505565 1.000382 -0.423697 0.154 Uiso 0.438(11) 1 calc GR . P A 1
H59C H 0.474025 0.922255 -0.327797 0.154 Uiso 0.438(11) 1 calc GR . P A 1
C65 C 1.1128(8) 0.4695(9) -0.4009(7) 0.1091(10) Uani 0.554(12) 1 d D U P B 1
H65 H 1.132197 0.426615 -0.427337 0.131 Uiso 0.554(12) 1 calc R . P B 1
C4 C 0.2354(9) -0.0208(10) 0.9392(9) 0.1176(10) Uani 0.490(7) 1 d D U P D 1
H4 H 0.175288 -0.024944 0.949181 0.141 Uiso 0.490(7) 1 calc R . P D 1
C1 C 0.4123(9) -0.0177(9) 0.9178(8) 0.1175(11) Uani 0.490(7) 1 d D U P D 1
H1 H 0.473303 -0.017359 0.907543 0.141 Uiso 0.490(7) 1 calc R . P D 1
C2 C 0.3857(9) -0.0819(10) 1.0097(9) 0.1179(11) Uani 0.490(7) 1 d D U P D 1
H2 H 0.424007 -0.122204 1.061285 0.141 Uiso 0.490(7) 1 calc R . P D 1
C21 C 0.9812(8) 0.2261(8) 0.7281(9) 0.1016(11) Uani 0.492(6) 1 d D U P C 1
H21A H 0.987580 0.274973 0.664356 0.152 Uiso 0.492(6) 1 calc GR . P C 1
H21B H 1.039765 0.192736 0.756763 0.152 Uiso 0.492(6) 1 calc GR . P C 1
H21C H 0.944893 0.257737 0.763199 0.152 Uiso 0.492(6) 1 calc GR . P C 1
C20 C 0.9885(8) 0.0886(8) 0.6885(8) 0.1019(12) Uani 0.492(6) 1 d D U P C 1
H20A H 0.957888 0.037626 0.702274 0.153 Uiso 0.492(6) 1 calc GR . P C 1
H20B H 1.047845 0.059066 0.715881 0.153 Uiso 0.492(6) 1 calc GR . P C 1
H20C H 0.993480 0.126702 0.621389 0.153 Uiso 0.492(6) 1 calc GR . P C 1
C8A C 1.0004(7) 0.2092(8) 0.6543(8) 0.1024(11) Uani 0.508(6) 1 d D U P C 2
H8AA H 1.002258 0.197349 0.600838 0.154 Uiso 0.508(6) 1 calc GR . P C 2
H8AB H 1.059972 0.186596 0.680505 0.154 Uiso 0.508(6) 1 calc GR . P C 2
H8AC H 0.979132 0.278765 0.634846 0.154 Uiso 0.508(6) 1 calc GR . P C 2
C4A C 0.9437(8) 0.1678(9) 0.8092(7) 0.1015(12) Uani 0.508(6) 1 d D U P C 2
H4AA H 0.933780 0.237231 0.789879 0.152 Uiso 0.508(6) 1 calc GR . P C 2
H4AB H 1.002792 0.134363 0.836559 0.152 Uiso 0.508(6) 1 calc GR . P C 2
H4AC H 0.898924 0.141230 0.854938 0.152 Uiso 0.508(6) 1 calc GR . P C 2
C01{ C 0.2476(6) -0.0574(6) 0.9894(5) 0.1178(11) Uani 0.510(7) 1 d D U P D 2
H01{ H 0.213220 -0.092648 1.039903 0.141 Uiso 0.510(7) 1 calc R . P D 2
C02B C 0.2210(4) -0.0238(7) 0.8975(6) 0.1176(11) Uani 0.510(7) 1 d DG U P D 2
H02B H 0.168935 -0.036535 0.886407 0.141 Uiso 0.510(7) 1 calc R . P D 2
C0 C 0.2723(4) 0.0289(6) 0.8220(4) 0.1173(11) Uani 0.510(7) 1 d DG U P D 2
H0 H 0.254592 0.051422 0.760495 0.141 Uiso 0.510(7) 1 calc R . P D 2
C6 C 0.3502(4) 0.0480(4) 0.8386(4) 0.1164(10) Uani 1 1 d DG U . . .
C2A C 0.3767(5) 0.0144(6) 0.9305(4) 0.1176(11) Uani 0.510(7) 1 d DG U P D 2
H2A H 0.428822 0.027155 0.941573 0.141 Uiso 0.510(7) 1 calc R . P D 2
C3A C 0.3254(7) -0.0383(7) 1.0060(4) 0.1178(10) Uani 0.510(7) 1 d DG U P D 2
H3A H 0.343165 -0.060802 1.067486 0.141 Uiso 0.510(7) 1 calc R . P D 2
C1AA C 1.1261(6) 0.5386(9) -0.4469(5) 0.1093(10) Uani 0.446(12) 1 d D U P B 2
H1AA H 1.159761 0.547626 -0.501413 0.131 Uiso 0.446(12) 1 calc R . P B 2
C5AA C 1.1317(7) 0.5910(10) -0.3994(6) 0.1090(10) Uani 0.446(12) 1 d DG U P B 2
H5AA H 1.169188 0.635115 -0.422182 0.131 Uiso 0.446(12) 1 calc R . P B 2
C0AA C 1.0814(7) 0.5774(7) -0.3178(6) 0.1084(10) Uani 0.446(12) 1 d DG U P B 2
H0AA H 1.085170 0.612504 -0.286080 0.130 Uiso 0.446(12) 1 calc R . P B 2
C63 C 1.0254(3) 0.5115(4) -0.2838(3) 0.1071(10) Uani 1 1 d DG U . . .
C3AA C 1.0198(8) 0.4590(6) -0.3312(5) 0.1088(10) Uani 0.446(12) 1 d DG U P B 2
H3AA H 0.982296 0.414912 -0.308438 0.131 Uiso 0.446(12) 1 calc R . P B 2
C6AA C 1.0701(9) 0.4726(8) -0.4128(6) 0.1092(10) Uani 0.446(12) 1 d DG U P B 2
H6AA H 1.066314 0.437523 -0.444540 0.131 Uiso 0.446(12) 1 calc R . P B 2
C2AA C 0.6241(9) 0.9397(7) -0.3161(8) 0.1006(11) Uani 0.562(11) 1 d D U P A 2
H2AA H 0.592847 0.976927 -0.282322 0.121 Uiso 0.562(11) 1 calc R . P A 2
C7AA C 0.7157(9) 0.9600(7) -0.3474(7) 0.1035(14) Uani 0.562(11) 1 d D U P A 2
H7AA H 0.750396 0.942222 -0.293512 0.155 Uiso 0.562(11) 1 calc GR . P A 2
H7AB H 0.709638 1.029083 -0.390100 0.155 Uiso 0.562(11) 1 calc GR . P A 2
H7AC H 0.746006 0.921591 -0.378806 0.155 Uiso 0.562(11) 1 calc GR . P A 2
C9AA C 0.5690(10) 0.9644(7) -0.3986(7) 0.1031(13) Uani 0.562(11) 1 d D U P A 2
H9AA H 0.586320 0.911324 -0.415088 0.155 Uiso 0.562(11) 1 calc GR . P A 2
H9AB H 0.579412 1.024251 -0.451311 0.155 Uiso 0.562(11) 1 calc GR . P A 2
H9AC H 0.506075 0.973614 -0.382139 0.155 Uiso 0.562(11) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C52 1.398(4) . ?
N2 C37 1.413(4) . ?
N2 C38 1.402(4) . ?
O5 C36 1.359(5) . ?
O5 C75 1.429(6) . ?
O9 C53 1.336(5) . ?
O9 C54 1.468(6) . ?
N1 C39 1.414(5) . ?
N1 C32 1.422(5) . ?
N1 C12 1.442(5) . ?
O7 C57 1.334(5) . ?
O7 C58 1.457(11) . ?
O7 C2AA 1.473(9) . ?
O8 C53 1.186(5) . ?
O4 C18 1.328(6) . ?
O4 C19 1.458(6) . ?
O2 C22 1.311(5) . ?
O2 C23 1.483(6) . ?
O6 C57 1.189(5) . ?
O1 C22 1.195(5) . ?
C52 C44 1.419(5) . ?
C52 C51 1.395(5) . ?
C37 C32 1.403(5) . ?
C37 C36 1.402(6) . ?
C38 C39 1.379(5) . ?
C38 C43 1.383(5) . ?
C44 C43 1.449(5) . ?
C44 C45 1.422(5) . ?
C51 C47 1.382(5) . ?
C51 C50 1.508(5) . ?
O3 C18 1.194(6) . ?
C39 C40 1.385(5) . ?
C32 C33 1.388(5) . ?
C13 C17 1.395(5) . ?
C13 C12 1.383(5) . ?
C13 C14 1.506(6) . ?
C46 C47 1.412(5) . ?
C46 C45 1.390(5) . ?
C46 C61 1.433(5) . ?
C9 C17 1.395(6) . ?
C9 C8 1.434(5) . ?
C9 C10 1.415(6) . ?
C43 C42 1.420(5) . ?
C47 C48 1.502(5) . ?
C49 C53 1.522(6) . ?
C49 C57 1.520(5) . ?
C49 C50 1.546(5) . ?
C49 C48 1.551(5) . ?
C45 C74 1.484(5) . ?
C17 C16 1.500(5) . ?
C12 C11 1.385(6) . ?
C8 C7 1.188(6) . ?
C74 C73 1.370(6) . ?
C74 C69 1.343(7) . ?
C61 C62 1.186(5) . ?
C10 C11 1.401(5) . ?
C10 C31 1.484(6) . ?
C36 C35 1.383(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C11 H11 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.556(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(6) . ?
C41 C40 1.408(6) . ?
C42 H42 0.9300 . ?
C40 H40 0.9300 . ?
C15 C14 1.539(5) . ?
C15 C18 1.501(6) . ?
C15 C22 1.537(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C31 C26 1.383(7) . ?
C31 C30 1.390(7) . ?
C7 C6 1.450(6) . ?
C62 C63 1.441(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.389(7) . ?
C34 H34 0.9300 . ?
C73 H73 0.9300 . ?
C73 C72 1.391(8) . ?
C23 H23 0.9800 . ?
C23 C24 1.498(9) . ?
C23 C25 1.462(10) . ?
C71 H71 0.9300 . ?
C71 C72 1.358(9) . ?
C71 C70 1.318(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.413(8) . ?
C54 H54 0.9800 . ?
C54 C55 1.471(11) . ?
C54 C56 1.475(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.376(8) . ?
C58 H58 0.9800 . ?
C58 C60 1.484(13) . ?
C58 C59 1.492(12) . ?
C69 H69 0.9300 . ?
C69 C70 1.411(8) . ?
C68 H68 0.9300 . ?
C68 C67 1.365(10) . ?
C68 C63 1.393(10) . ?
C72 H72 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.361(11) . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 C21 1.474(10) . ?
C19 C20 1.467(10) . ?
C19 C8A 1.514(10) . ?
C19 C4A 1.444(10) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.348(12) . ?
C70 H70 0.9300 . ?
C66 H66 0.9300 . ?
C66 C67 1.387(11) . ?
C66 C65 1.387(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.353(12) . ?
C3 C2 1.346(12) . ?
C29 H29 0.9300 . ?
C64 H64 0.9300 . ?
C64 C65 1.415(10) . ?
C64 C63 1.345(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C67 H67 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.420(12) . ?
C5 C6 1.309(11) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C65 H65 0.9300 . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.423(12) . ?
C1 C6 1.463(11) . ?
C2 H2 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C01{ H01{ 0.9300 . ?
C01{ C02B 1.3900 . ?
C01{ C3A 1.3900 . ?
C02B H02B 0.9300 . ?
C02B C0 1.3900 . ?
C0 H0 0.9300 . ?
C0 C6 1.3900 . ?
C6 C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C1AA H1AA 0.9300 . ?
C1AA C5AA 1.3900 . ?
C1AA C6AA 1.3900 . ?
C5AA H5AA 0.9300 . ?
C5AA C0AA 1.3900 . ?
C0AA H0AA 0.9300 . ?
C0AA C63 1.3900 . ?
C63 C3AA 1.3900 . ?
C3AA H3AA 0.9300 . ?
C3AA C6AA 1.3900 . ?
C6AA H6AA 0.9300 . ?
C2AA H2AA 0.9800 . ?
C2AA C7AA 1.496(11) . ?
C2AA C9AA 1.498(11) . ?
C7AA H7AA 0.9600 . ?
C7AA H7AB 0.9600 . ?
C7AA H7AC 0.9600 . ?
C9AA H9AA 0.9600 . ?
C9AA H9AB 0.9600 . ?
C9AA H9AC 0.9600 . ?

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
C52 N2 C37 135.3(3) . . ?
C52 N2 C38 107.1(3) . . ?
C38 N2 C37 115.7(3) . . ?
C36 O5 C75 119.1(4) . . ?
C53 O9 C54 118.5(4) . . ?
C39 N1 C32 117.7(3) . . ?
C39 N1 C12 118.5(3) . . ?
C32 N1 C12 118.2(3) . . ?
C57 O7 C58 123.6(7) . . ?
C57 O7 C2AA 114.8(5) . . ?
C18 O4 C19 118.5(4) . . ?
C22 O2 C23 118.5(4) . . ?
N2 C52 C44 107.7(3) . . ?
C51 C52 N2 130.5(3) . . ?
C51 C52 C44 120.4(3) . . ?
C32 C37 N2 117.6(3) . . ?
C36 C37 N2 122.9(3) . . ?
C36 C37 C32 118.9(3) . . ?
C39 C38 N2 121.9(3) . . ?
C39 C38 C43 125.9(3) . . ?
C43 C38 N2 111.5(3) . . ?
C52 C44 C43 108.4(3) . . ?
C52 C44 C45 120.4(3) . . ?
C45 C44 C43 130.8(3) . . ?
C52 C51 C50 131.1(3) . . ?
C47 C51 C52 117.8(3) . . ?
C47 C51 C50 110.9(3) . . ?
C38 C39 N1 116.3(3) . . ?
C38 C39 C40 116.4(3) . . ?
C40 C39 N1 127.0(3) . . ?
C37 C32 N1 119.0(3) . . ?
C33 C32 N1 121.1(3) . . ?
C33 C32 C37 119.8(4) . . ?
C17 C13 C14 110.8(3) . . ?
C12 C13 C17 119.8(4) . . ?
C12 C13 C14 129.4(3) . . ?
C47 C46 C61 118.8(3) . . ?
C45 C46 C47 119.6(3) . . ?
C45 C46 C61 121.6(3) . . ?
C17 C9 C8 118.0(3) . . ?
C17 C9 C10 119.1(3) . . ?
C10 C9 C8 122.9(4) . . ?
C38 C43 C44 104.9(3) . . ?
C38 C43 C42 117.1(3) . . ?
C42 C43 C44 137.3(3) . . ?
C51 C47 C46 122.8(3) . . ?
C51 C47 C48 110.9(3) . . ?
C46 C47 C48 126.2(3) . . ?
C53 C49 C50 111.5(3) . . ?
C53 C49 C48 110.7(3) . . ?
C57 C49 C53 106.9(3) . . ?
C57 C49 C50 112.6(3) . . ?
C57 C49 C48 110.4(3) . . ?
C50 C49 C48 104.9(3) . . ?
C44 C45 C74 119.8(3) . . ?
C46 C45 C44 118.2(3) . . ?
C46 C45 C74 122.0(3) . . ?
C13 C17 C9 121.2(4) . . ?
C13 C17 C16 110.8(3) . . ?
C9 C17 C16 128.0(3) . . ?
C13 C12 N1 120.9(4) . . ?
C13 C12 C11 119.6(3) . . ?
C11 C12 N1 119.3(3) . . ?
C7 C8 C9 175.8(5) . . ?
C73 C74 C45 120.1(4) . . ?
C69 C74 C45 121.7(4) . . ?
C69 C74 C73 118.2(4) . . ?
C62 C61 C46 175.8(5) . . ?
O9 C53 C49 108.3(3) . . ?
O8 C53 O9 124.6(4) . . ?
O8 C53 C49 127.1(4) . . ?
O7 C57 C49 108.9(3) . . ?
O6 C57 O7 124.7(4) . . ?
O6 C57 C49 126.4(4) . . ?
C9 C10 C31 122.4(4) . . ?
C11 C10 C9 118.4(4) . . ?
C11 C10 C31 119.0(4) . . ?
O5 C36 C37 115.6(3) . . ?
O5 C36 C35 124.3(4) . . ?
C35 C36 C37 120.2(4) . . ?
C51 C50 C49 103.3(3) . . ?
C51 C50 H50A 111.1 . . ?
C51 C50 H50B 111.1 . . ?
C49 C50 H50A 111.1 . . ?
C49 C50 H50B 111.1 . . ?
H50A C50 H50B 109.1 . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C17 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C17 C16 C15 104.0(3) . . ?
H16A C16 H16B 109.0 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C42 C41 H41 118.5 . . ?
C42 C41 C40 123.1(4) . . ?
C40 C41 H41 118.5 . . ?
C43 C42 H42 121.1 . . ?
C41 C42 C43 117.8(3) . . ?
C41 C42 H42 121.1 . . ?
C39 C40 C41 119.5(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C14 C15 C16 105.4(3) . . ?
C18 C15 C16 111.9(4) . . ?
C18 C15 C14 111.1(3) . . ?
C18 C15 C22 108.7(4) . . ?
C22 C15 C16 110.4(3) . . ?
C22 C15 C14 109.3(3) . . ?
C13 C14 C15 104.0(3) . . ?
C13 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 109.0 . . ?
O4 C18 C15 111.1(4) . . ?
O3 C18 O4 123.3(4) . . ?
O3 C18 C15 125.6(4) . . ?
O2 C22 C15 110.5(3) . . ?
O1 C22 O2 124.9(4) . . ?
O1 C22 C15 124.6(4) . . ?
C47 C48 C49 103.5(3) . . ?
C47 C48 H48A 111.1 . . ?
C47 C48 H48B 111.1 . . ?
C49 C48 H48A 111.1 . . ?
C49 C48 H48B 111.1 . . ?
H48A C48 H48B 109.0 . . ?
C26 C31 C10 123.0(4) . . ?
C26 C31 C30 117.4(5) . . ?
C30 C31 C10 119.6(4) . . ?
C8 C7 C6 175.5(5) . . ?
C61 C62 C63 177.9(5) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(4) . . ?
C34 C33 H33 120.2 . . ?
C36 C35 H35 120.5 . . ?
C36 C35 C34 119.1(4) . . ?
C34 C35 H35 120.5 . . ?
C33 C34 C35 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C74 C73 H73 119.5 . . ?
C74 C73 C72 121.1(6) . . ?
C72 C73 H73 119.5 . . ?
O2 C23 H23 109.7 . . ?
O2 C23 C24 105.6(5) . . ?
C24 C23 H23 109.7 . . ?
C25 C23 O2 107.0(5) . . ?
C25 C23 H23 109.7 . . ?
C25 C23 C24 114.8(6) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C70 C71 C72 119.1(5) . . ?
C31 C26 H26 119.5 . . ?
C31 C26 C27 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
O9 C54 H54 111.0 . . ?
O9 C54 C55 108.9(6) . . ?
O9 C54 C56 105.3(5) . . ?
C55 C54 H54 111.0 . . ?
C55 C54 C56 109.5(7) . . ?
C56 C54 H54 111.0 . . ?
C31 C30 H30 119.2 . . ?
C29 C30 C31 121.6(6) . . ?
C29 C30 H30 119.2 . . ?
O7 C58 H58 108.3 . . ?
O7 C58 C60 106.7(10) . . ?
O7 C58 C59 105.3(9) . . ?
C60 C58 H58 108.3 . . ?
C60 C58 C59 119.5(13) . . ?
C59 C58 H58 108.3 . . ?
C74 C69 H69 120.0 . . ?
C74 C69 C70 119.9(6) . . ?
C70 C69 H69 120.0 . . ?
C67 C68 H68 118.4 . . ?
C67 C68 C63 123.2(9) . . ?
C63 C68 H68 118.4 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 119.9(6) . . ?
C71 C72 H72 120.0 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.5(7) . . ?
C28 C27 H27 120.8 . . ?
O4 C19 H19 106.2 . . ?
O4 C19 H19A 112.7 . . ?
O4 C19 C21 107.1(6) . . ?
O4 C19 C20 113.1(6) . . ?
O4 C19 C8A 102.8(5) . . ?
C21 C19 H19 106.2 . . ?
C20 C19 H19 106.2 . . ?
C20 C19 C21 117.1(8) . . ?
C8A C19 H19A 112.7 . . ?
C4A C19 O4 109.1(6) . . ?
C4A C19 H19A 112.7 . . ?
C4A C19 C8A 106.3(7) . . ?
O5 C75 H75A 109.5 . . ?
O5 C75 H75B 109.5 . . ?
O5 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.9(6) . . ?
C29 C28 H28 119.1 . . ?
C71 C70 C69 121.8(6) . . ?
C71 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C67 C66 H66 117.5 . . ?
C65 C66 H66 117.5 . . ?
C65 C66 C67 125.0(9) . . ?
C4 C3 H3 115.1 . . ?
C2 C3 H3 115.1 . . ?
C2 C3 C4 129.8(14) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.7(7) . . ?
C28 C29 H29 120.1 . . ?
C65 C64 H64 118.6 . . ?
C63 C64 H64 118.6 . . ?
C63 C64 C65 122.9(9) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C68 C67 C66 115.5(10) . . ?
C68 C67 H67 122.3 . . ?
C66 C67 H67 122.3 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.8(12) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C66 C65 C64 114.8(9) . . ?
C66 C65 H65 122.6 . . ?
C64 C65 H65 122.6 . . ?
C3 C4 C5 118.6(13) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C2 C1 H1 117.8 . . ?
C2 C1 C6 124.4(11) . . ?
C6 C1 H1 117.8 . . ?
C3 C2 C1 109.4(12) . . ?
C3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C8A H8AA 109.5 . . ?
C19 C8A H8AB 109.5 . . ?
C19 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C19 C4A H4AA 109.5 . . ?
C19 C4A H4AB 109.5 . . ?
C19 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C02B C01{ H01{ 120.0 . . ?
C02B C01{ C3A 120.0 . . ?
C3A C01{ H01{ 120.0 . . ?
C01{ C02B H02B 120.0 . . ?
C01{ C02B C0 120.0 . . ?
C0 C02B H02B 120.0 . . ?
C02B C0 H0 120.0 . . ?
C02B C0 C6 120.0 . . ?
C6 C0 H0 120.0 . . ?
C7 C6 C1 111.5(7) . . ?
C5 C6 C7 129.4(8) . . ?
C5 C6 C1 118.9(9) . . ?
C0 C6 C7 115.1(4) . . ?
C2A C6 C7 124.9(4) . . ?
C2A C6 C0 120.0 . . ?
C6 C2A H2A 120.0 . . ?
C6 C2A C3A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C01{ C3A H3A 120.0 . . ?
C2A C3A C01{ 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5AA C1AA H1AA 120.0 . . ?
C5AA C1AA C6AA 120.0 . . ?
C6AA C1AA H1AA 120.0 . . ?
C1AA C5AA H5AA 120.0 . . ?
C1AA C5AA C0AA 120.0 . . ?
C0AA C5AA H5AA 120.0 . . ?
C5AA C0AA H0AA 120.0 . . ?
C5AA C0AA C63 120.0 . . ?
C63 C0AA H0AA 120.0 . . ?
C68 C63 C62 115.8(6) . . ?
C64 C63 C62 125.5(6) . . ?
C64 C63 C68 118.0(7) . . ?
C0AA C63 C62 124.0(4) . . ?
C3AA C63 C62 115.9(4) . . ?
C3AA C63 C0AA 120.0 . . ?
C63 C3AA H3AA 120.0 . . ?
C63 C3AA C6AA 120.0 . . ?
C6AA C3AA H3AA 120.0 . . ?
C1AA C6AA H6AA 120.0 . . ?
C3AA C6AA C1AA 120.0 . . ?
C3AA C6AA H6AA 120.0 . . ?
O7 C2AA H2AA 110.6 . . ?
O7 C2AA C7AA 108.3(8) . . ?
O7 C2AA C9AA 105.9(8) . . ?
C7AA C2AA H2AA 110.6 . . ?
C7AA C2AA C9AA 110.8(10) . . ?
C9AA C2AA H2AA 110.6 . . ?
C2AA C7AA H7AA 109.5 . . ?
C2AA C7AA H7AB 109.5 . . ?
C2AA C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C2AA C9AA H9AA 109.5 . . ?
C2AA C9AA H9AB 109.5 . . ?
C2AA C9AA H9AC 109.5 . . ?
H9AA C9AA H9AB 109.5 . . ?
H9AA C9AA H9AC 109.5 . . ?
H9AB C9AA H9AC 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 167.1 39.9 ?
2 0.429 0.207 0.934 14.7 0.5 ?
3 0.571 0.793 0.066 14.7 0.5 ?

_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_cu_20250323b_0m
_database_code_depnum_ccdc_archive 'CCDC 2493649'
loop_
_audit_author_name
_audit_author_address
Yajuan
;Anhui Normal University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H34 F2 N2 O4, 0.5[C6H6], 1[C6H6]'
_chemical_formula_sum            'C55 H43 F2 N2 O4'
_chemical_formula_weight         833.91
_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'
F F 0.0727 0.0534 '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      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                   11.8312(3)
_cell_length_b                   13.2147(3)
_cell_length_c                   15.2145(4)
_cell_angle_alpha                76.822(2)
_cell_angle_beta                 73.368(2)
_cell_angle_gamma                73.606(2)
_cell_volume                     2158.32(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7060
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      66.48
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5631
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.7477.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37186
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.395
_diffrn_reflns_theta_min         3.071
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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           1.0
_diffrn_source_power             0.05
_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                4868
_reflns_number_total             7916
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7916
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.016
_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)+(0.1139P)²+0.1738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2001
_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. Uiso/Uaniso restraints and constraints
C46 \\sim C45 \\sim C44 \\sim C43 \\sim C41 \\sim C42 \\sim C40: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F1 \\sim C3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C11(H11A,H11B), C40(H40A,H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C29(H29), C19(H19), C23(H23), C38(H38), C30(H30), C22(H22),
 C20(H20), C32(H32), C1(H1), C31(H31), C5(H5), C2(H2), C35(H35), C37(H37),
 C46(H46), C4(H4), C36(H36), C42(H42), C45(H45), C44(H44), C43(H43)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O4 O 0.20934(15) 0.57877(14) 0.67501(13) 0.0703(5) Uani 1 1 d . . . . .
N1 N 0.71745(16) 0.18231(15) 0.65659(12) 0.0529(5) Uani 1 1 d . . . . .
F2 F 0.72501(18) -0.06643(16) 0.17245(14) 0.1094(7) Uani 1 1 d . . . . .
O2 O 0.27135(18) 0.37891(17) 0.82508(12) 0.0818(6) Uani 1 1 d . . . . .
O1 O 0.20453(19) 0.31751(18) 0.72966(16) 0.0886(6) Uani 1 1 d . . . . .
F1 F 0.0407(2) 0.4191(2) 0.11707(15) 0.1315(8) Uani 1 1 d . U . . .
N2 N 0.87297(18) 0.14942(19) 0.77191(15) 0.0688(6) Uani 1 1 d . . . . .
O3 O 0.3898(2) 0.58485(17) 0.6868(2) 0.1011(7) Uani 1 1 d . . . . .
C15 C 0.63467(18) 0.20373(18) 0.59780(15) 0.0506(5) Uani 1 1 d . . . . .
C9 C 0.47992(18) 0.25077(17) 0.47754(15) 0.0489(5) Uani 1 1 d . . . . .
C17 C 0.58369(19) 0.16557(18) 0.46677(15) 0.0506(5) Uani 1 1 d . . . . .
C10 C 0.45596(19) 0.31047(18) 0.54844(15) 0.0503(5) Uani 1 1 d . . . . .
C14 C 0.53240(18) 0.28751(18) 0.60838(15) 0.0497(5) Uani 1 1 d . . . . .
C28 C 0.80617(18) 0.24224(18) 0.63247(15) 0.0506(5) Uani 1 1 d . . . . .
C16 C 0.65902(19) 0.14374(18) 0.52826(16) 0.0520(5) Uani 1 1 d . . . . .
H16 H 0.727271 0.087349 0.522123 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6178(2) 0.10345(18) 0.38927(16) 0.0534(5) Uani 1 1 d . . . . .
C12 C 0.3586(2) 0.41988(18) 0.66726(15) 0.0535(5) Uani 1 1 d . . . . .
C33 C 0.8857(2) 0.22571(19) 0.69036(17) 0.0572(6) Uani 1 1 d . . . . .
C24 C 0.2692(2) 0.36510(19) 0.74194(18) 0.0578(6) Uani 1 1 d . . . . .
C39 C 0.6949(2) 0.11796(19) 0.74359(16) 0.0556(6) Uani 1 1 d . . . . .
C8 C 0.3978(2) 0.27728(19) 0.41812(16) 0.0572(6) Uani 1 1 d . . . . .
C26 C 0.3242(2) 0.5365(2) 0.67775(16) 0.0576(6) Uani 1 1 d . . . . .
C29 C 0.8196(2) 0.3150(2) 0.55118(17) 0.0595(6) Uani 1 1 d . . . . .
H29 H 0.765353 0.328427 0.513854 0.071 Uiso 1 1 calc R U . . .
C13 C 0.4901(2) 0.3648(2) 0.67593(17) 0.0583(6) Uani 1 1 d . . . . .
H13A H 0.540178 0.416275 0.659220 0.070 Uiso 1 1 calc R U . . .
H13B H 0.491488 0.327802 0.738631 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2532(2) 0.3310(2) 0.30392(17) 0.0622(6) Uani 1 1 d . . . . .
C11 C 0.3542(2) 0.4059(2) 0.56967(17) 0.0615(6) Uani 1 1 d . . . . .
H11A H 0.277032 0.392813 0.571106 0.074 Uiso 1 1 calc R U . . .
H11B H 0.367306 0.468620 0.524058 0.074 Uiso 1 1 calc R U . . .
C34 C 0.7726(2) 0.1033(2) 0.80252(16) 0.0621(6) Uani 1 1 d . . . . .
C19 C 0.6259(2) 0.1556(2) 0.29814(17) 0.0640(6) Uani 1 1 d . . . . .
H19 H 0.606148 0.229881 0.286050 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6467(2) -0.0071(2) 0.40558(19) 0.0646(6) Uani 1 1 d . . . . .
H23 H 0.642166 -0.042971 0.466208 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3290(2) 0.3013(2) 0.36846(17) 0.0624(6) Uani 1 1 d . . . . .
C38 C 0.6004(2) 0.0674(2) 0.77129(18) 0.0718(7) Uani 1 1 d . . . . .
H38 H 0.549600 0.076953 0.731917 0.086 Uiso 1 1 calc R U . . .
C30 C 0.9128(3) 0.3686(2) 0.5242(2) 0.0739(7) Uani 1 1 d . . . . .
H30 H 0.922278 0.415666 0.468395 0.089 Uiso 1 1 calc R U . . .
C21 C 0.6895(2) -0.0099(3) 0.2443(2) 0.0742(8) Uani 1 1 d . . . . .
C22 C 0.6821(3) -0.0656(2) 0.3331(2) 0.0767(8) Uani 1 1 d . . . . .
H22 H 0.700296 -0.139885 0.344329 0.092 Uiso 1 1 calc R U . . .
C20 C 0.6629(3) 0.0981(3) 0.2249(2) 0.0751(7) Uani 1 1 d . . . . .
H20 H 0.669336 0.133023 0.163878 0.090 Uiso 1 1 calc R U . . .
C32 C 0.9753(2) 0.2822(2) 0.6634(2) 0.0727(7) Uani 1 1 d . . . . .
H32 H 1.026675 0.273378 0.702198 0.087 Uiso 1 1 calc R U . . .
C41 C 0.9265(3) 0.1875(3) 0.9067(2) 0.0817(8) Uani 1 1 d . U . . .
C1 C 0.1733(3) 0.4297(2) 0.2982(2) 0.0788(8) Uani 1 1 d . . . . .
H1 H 0.167808 0.476539 0.337377 0.095 Uiso 1 1 calc R U . . .
C27 C 0.1623(3) 0.6898(2) 0.6851(2) 0.0808(8) Uani 1 1 d . . . . .
H27A H 0.212813 0.731899 0.639590 0.121 Uiso 1 1 calc R U . . .
H27B H 0.161631 0.698471 0.746268 0.121 Uiso 1 1 calc R U . . .
H27C H 0.081209 0.712948 0.676344 0.121 Uiso 1 1 calc R U . . .
C40 C 0.9608(3) 0.1233(3) 0.8289(2) 0.0807(8) Uani 1 1 d . U . . .
H40A H 1.038086 0.133913 0.788971 0.097 Uiso 1 1 calc R U . . .
H40B H 0.971794 0.048100 0.855432 0.097 Uiso 1 1 calc R U . . .
C31 C 0.9902(3) 0.3515(2) 0.5803(2) 0.0781(8) Uani 1 1 d . . . . .
H31 H 1.053091 0.386572 0.562558 0.094 Uiso 1 1 calc R U . . .
C3 C 0.1109(3) 0.3896(3) 0.1799(2) 0.0879(9) Uani 1 1 d . U . . .
C5 C 0.2605(3) 0.2621(3) 0.2452(2) 0.0830(8) Uani 1 1 d . . . . .
H5 H 0.314430 0.195433 0.247688 0.100 Uiso 1 1 calc R U . . .
C2 C 0.1015(3) 0.4599(3) 0.2352(2) 0.0920(10) Uani 1 1 d . . . . .
H2 H 0.048202 0.526738 0.230863 0.110 Uiso 1 1 calc R U . . .
C35 C 0.7479(3) 0.0402(3) 0.8892(2) 0.0837(9) Uani 1 1 d . . . . .
H35 H 0.796014 0.032102 0.930212 0.100 Uiso 1 1 calc R U . . .
C37 C 0.5799(3) 0.0022(3) 0.8574(2) 0.0912(9) Uani 1 1 d . . . . .
H37 H 0.516344 -0.032187 0.875191 0.109 Uiso 1 1 calc R U . . .
C46 C 0.9877(4) 0.1512(3) 0.9775(2) 0.1003(11) Uani 1 1 d . U . . .
H46 H 1.047171 0.087743 0.977185 0.120 Uiso 1 1 calc R U . . .
C4 C 0.1866(3) 0.2930(3) 0.1823(2) 0.0952(10) Uani 1 1 d . . . . .
H4 H 0.190015 0.247303 0.142817 0.114 Uiso 1 1 calc R U . . .
C36 C 0.6538(3) -0.0107(3) 0.9155(2) 0.0942(10) Uani 1 1 d . . . . .
H36 H 0.640481 -0.054118 0.973132 0.113 Uiso 1 1 calc R U . . .
C42 C 0.8408(3) 0.2814(3) 0.9088(2) 0.1032(11) Uani 1 1 d . U . . .
H42 H 0.800483 0.306383 0.861042 0.124 Uiso 1 1 calc R U . . .
C45 C 0.9590(5) 0.2107(4) 1.0493(2) 0.1182(13) Uani 1 1 d . U . . .
H45 H 0.999184 0.186681 1.097124 0.142 Uiso 1 1 calc R U . . .
C25 C 0.1881(4) 0.3309(4) 0.9039(2) 0.1147(13) Uani 1 1 d . . . . .
H25A H 0.110976 0.343913 0.889345 0.172 Uiso 1 1 calc R U . . .
H25B H 0.177964 0.362012 0.957660 0.172 Uiso 1 1 calc R U . . .
H25C H 0.220833 0.255293 0.916408 0.172 Uiso 1 1 calc R U . . .
C44 C 0.8717(5) 0.3045(5) 1.0491(3) 0.1245(14) Uani 1 1 d . U . . .
H44 H 0.853220 0.343791 1.097004 0.149 Uiso 1 1 calc R U . . .
C43 C 0.8118(4) 0.3408(4) 0.9796(3) 0.1191(12) Uani 1 1 d . U . . .
H43 H 0.752462 0.404378 0.979719 0.143 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
O4 C26 1.324(3) . ?
O4 C27 1.442(3) . ?
N1 C15 1.438(3) . ?
N1 C28 1.407(3) . ?
N1 C39 1.400(3) . ?
F2 C21 1.364(3) . ?
O2 C24 1.327(3) . ?
O2 C25 1.463(4) . ?
O1 C24 1.192(3) . ?
F1 C3 1.362(3) . ?
N2 C33 1.410(3) . ?
N2 C34 1.401(3) . ?
N2 C40 1.458(3) . ?
O3 C26 1.188(3) . ?
C15 C14 1.389(3) . ?
C15 C16 1.382(3) . ?
C9 C17 1.411(3) . ?
C9 C10 1.397(3) . ?
C9 C8 1.432(3) . ?
C17 C16 1.401(3) . ?
C17 C18 1.486(3) . ?
C10 C14 1.390(3) . ?
C10 C11 1.500(3) . ?
C14 C13 1.498(3) . ?
C28 C33 1.407(3) . ?
C28 C29 1.383(3) . ?
C16 H16 0.9300 . ?
C18 C19 1.390(3) . ?
C18 C23 1.384(3) . ?
C12 C24 1.518(4) . ?
C12 C26 1.512(3) . ?
C12 C13 1.550(3) . ?
C12 C11 1.554(3) . ?
C33 C32 1.381(4) . ?
C39 C34 1.406(3) . ?
C39 C38 1.378(4) . ?
C8 C7 1.196(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 C7 1.432(3) . ?
C6 C1 1.380(4) . ?
C6 C5 1.385(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C34 C35 1.391(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.388(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.393(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.364(4) . ?
C21 C22 1.376(4) . ?
C21 C20 1.352(4) . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.380(4) . ?
C41 C40 1.509(4) . ?
C41 C46 1.389(4) . ?
C41 C42 1.363(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C31 H31 0.9300 . ?
C3 C2 1.353(5) . ?
C3 C4 1.337(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.395(4) . ?
C2 H2 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.377(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.365(4) . ?
C46 H46 0.9300 . ?
C46 C45 1.398(6) . ?
C4 H4 0.9300 . ?
C36 H36 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.385(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.371(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C43 1.363(6) . ?
C43 H43 0.9300 . ?

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
C26 O4 C27 117.2(2) . . ?
C28 N1 C15 118.38(18) . . ?
C39 N1 C15 119.58(18) . . ?
C39 N1 C28 121.01(18) . . ?
C24 O2 C25 115.6(2) . . ?
C33 N2 C40 119.8(2) . . ?
C34 N2 C33 120.88(18) . . ?
C34 N2 C40 119.2(2) . . ?
C14 C15 N1 120.07(19) . . ?
C16 C15 N1 120.14(19) . . ?
C16 C15 C14 119.74(18) . . ?
C17 C9 C8 121.72(19) . . ?
C10 C9 C17 119.25(18) . . ?
C10 C9 C8 119.03(19) . . ?
C9 C17 C18 121.66(18) . . ?
C16 C17 C9 118.4(2) . . ?
C16 C17 C18 119.84(19) . . ?
C9 C10 C11 127.84(18) . . ?
C14 C10 C9 121.27(19) . . ?
C14 C10 C11 110.85(18) . . ?
C15 C14 C10 119.55(19) . . ?
C15 C14 C13 129.15(18) . . ?
C10 C14 C13 111.26(18) . . ?
N1 C28 C33 119.7(2) . . ?
C29 C28 N1 121.32(19) . . ?
C29 C28 C33 119.0(2) . . ?
C15 C16 C17 121.8(2) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C19 C18 C17 120.4(2) . . ?
C23 C18 C17 121.0(2) . . ?
C23 C18 C19 118.5(2) . . ?
C24 C12 C13 110.25(19) . . ?
C24 C12 C11 109.89(19) . . ?
C26 C12 C24 107.43(18) . . ?
C26 C12 C13 112.56(19) . . ?
C26 C12 C11 111.45(19) . . ?
C13 C12 C11 105.27(18) . . ?
C28 C33 N2 118.5(2) . . ?
C32 C33 N2 122.8(2) . . ?
C32 C33 C28 118.7(2) . . ?
O2 C24 C12 109.8(2) . . ?
O1 C24 O2 123.9(3) . . ?
O1 C24 C12 126.3(2) . . ?
N1 C39 C34 118.8(2) . . ?
C38 C39 N1 121.4(2) . . ?
C38 C39 C34 119.8(2) . . ?
C7 C8 C9 178.8(3) . . ?
O4 C26 C12 110.5(2) . . ?
O3 C26 O4 123.9(2) . . ?
O3 C26 C12 125.6(2) . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C14 C13 C12 103.35(17) . . ?
C14 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
C12 C13 H13A 111.1 . . ?
C12 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
C1 C6 C7 120.3(2) . . ?
C1 C6 C5 119.0(2) . . ?
C5 C6 C7 120.7(2) . . ?
C10 C11 C12 103.38(17) . . ?
C10 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
C12 C11 H11A 111.1 . . ?
C12 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
N2 C34 C39 119.7(2) . . ?
C35 C34 N2 122.3(2) . . ?
C35 C34 C39 118.0(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C23 H23 119.4 . . ?
C18 C23 C22 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C8 C7 C6 176.2(3) . . ?
C39 C38 H38 119.5 . . ?
C39 C38 C37 120.9(3) . . ?
C37 C38 H38 119.5 . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
F2 C21 C22 118.3(3) . . ?
C20 C21 F2 118.6(3) . . ?
C20 C21 C22 123.1(2) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 H22 121.1 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 H20 120.7 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.4(2) . . ?
C31 C32 H32 119.3 . . ?
C46 C41 C40 118.5(3) . . ?
C42 C41 C40 122.7(3) . . ?
C42 C41 C46 118.7(3) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 H1 119.6 . . ?
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 . . ?
N2 C40 C41 114.9(2) . . ?
N2 C40 H40A 108.5 . . ?
N2 C40 H40B 108.5 . . ?
C41 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C2 C3 F1 118.5(3) . . ?
C4 C3 F1 117.9(3) . . ?
C4 C3 C2 123.6(3) . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 120.9 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 H35 119.3 . . ?
C38 C37 H37 120.3 . . ?
C36 C37 C38 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C41 C46 H46 120.3 . . ?
C41 C46 C45 119.4(4) . . ?
C45 C46 H46 120.3 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.8 . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.3(3) . . ?
C43 C42 H42 118.9 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 120.0 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 H44 119.6 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(5) . . ?
C44 C43 H43 120.6 . . ?

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
N1 C15 C14 C10 177.1(2) . . . . ?
N1 C15 C14 C13 -0.4(4) . . . . ?
N1 C15 C16 C17 -176.8(2) . . . . ?
N1 C28 C33 N2 -0.5(3) . . . . ?
N1 C28 C33 C32 177.4(2) . . . . ?
N1 C28 C29 C30 -175.4(2) . . . . ?
N1 C39 C34 N2 -2.6(4) . . . . ?
N1 C39 C34 C35 179.2(2) . . . . ?
N1 C39 C38 C37 179.0(3) . . . . ?
F2 C21 C22 C23 179.6(2) . . . . ?
F2 C21 C20 C19 179.5(2) . . . . ?
F1 C3 C2 C1 -179.7(3) . . . . ?
F1 C3 C4 C5 179.1(3) . . . . ?
N2 C33 C32 C31 175.9(2) . . . . ?
N2 C34 C35 C36 -175.3(3) . . . . ?
C15 N1 C28 C33 177.8(2) . . . . ?
C15 N1 C28 C29 -4.3(3) . . . . ?
C15 N1 C39 C34 -176.1(2) . . . . ?
C15 N1 C39 C38 5.3(3) . . . . ?
C15 C14 C13 C12 -167.6(2) . . . . ?
C9 C17 C16 C15 -0.6(3) . . . . ?
C9 C17 C18 C19 51.0(3) . . . . ?
C9 C17 C18 C23 -131.4(2) . . . . ?
C9 C10 C14 C15 0.0(3) . . . . ?
C9 C10 C14 C13 177.9(2) . . . . ?
C9 C10 C11 C12 167.5(2) . . . . ?
C17 C9 C10 C14 0.0(3) . . . . ?
C17 C9 C10 C11 177.6(2) . . . . ?
C17 C18 C19 C20 177.1(2) . . . . ?
C17 C18 C23 C22 -178.0(2) . . . . ?
C10 C9 C17 C16 0.2(3) . . . . ?
C10 C9 C17 C18 -176.3(2) . . . . ?
C10 C14 C13 C12 14.8(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C14 C10 C11 C12 -14.8(3) . . . . ?
C28 N1 C15 C14 -83.0(3) . . . . ?
C28 N1 C15 C16 94.5(3) . . . . ?
C28 N1 C39 C34 -7.9(3) . . . . ?
C28 N1 C39 C38 173.5(2) . . . . ?
C28 C33 C32 C31 -1.9(4) . . . . ?
C28 C29 C30 C31 -2.0(4) . . . . ?
C16 C15 C14 C10 -0.4(3) . . . . ?
C16 C15 C14 C13 -177.9(2) . . . . ?
C16 C17 C18 C19 -125.5(2) . . . . ?
C16 C17 C18 C23 52.1(3) . . . . ?
C18 C17 C16 C15 176.0(2) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C18 C23 C22 C21 1.0(4) . . . . ?
C33 N2 C34 C39 11.6(4) . . . . ?
C33 N2 C34 C35 -170.3(3) . . . . ?
C33 N2 C40 C41 92.8(3) . . . . ?
C33 C28 C29 C30 2.5(4) . . . . ?
C33 C32 C31 C30 2.5(4) . . . . ?
C24 C12 C26 O4 -55.0(2) . . . . ?
C24 C12 C26 O3 125.3(3) . . . . ?
C24 C12 C13 C14 95.4(2) . . . . ?
C24 C12 C11 C10 -95.6(2) . . . . ?
C39 N1 C15 C14 85.5(3) . . . . ?
C39 N1 C15 C16 -97.0(3) . . . . ?
C39 N1 C28 C33 9.5(3) . . . . ?
C39 N1 C28 C29 -172.6(2) . . . . ?
C39 C34 C35 C36 2.8(5) . . . . ?
C39 C38 C37 C36 0.7(5) . . . . ?
C8 C9 C17 C16 -179.3(2) . . . . ?
C8 C9 C17 C18 4.2(3) . . . . ?
C8 C9 C10 C14 179.6(2) . . . . ?
C8 C9 C10 C11 -2.9(4) . . . . ?
C26 C12 C24 O2 -57.4(2) . . . . ?
C26 C12 C24 O1 121.7(3) . . . . ?
C26 C12 C13 C14 -144.7(2) . . . . ?
C26 C12 C11 C10 145.5(2) . . . . ?
C29 C28 C33 N2 -178.5(2) . . . . ?
C29 C28 C33 C32 -0.6(3) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C13 C12 C24 O2 65.6(2) . . . . ?
C13 C12 C24 O1 -115.3(3) . . . . ?
C13 C12 C26 O4 -176.56(19) . . . . ?
C13 C12 C26 O3 3.8(4) . . . . ?
C13 C12 C11 C10 23.2(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C6 C5 C4 C3 0.6(5) . . . . ?
C11 C10 C14 C15 -177.9(2) . . . . ?
C11 C10 C14 C13 0.0(3) . . . . ?
C11 C12 C24 O2 -178.79(19) . . . . ?
C11 C12 C24 O1 0.3(3) . . . . ?
C11 C12 C26 O4 65.4(3) . . . . ?
C11 C12 C26 O3 -114.2(3) . . . . ?
C11 C12 C13 C14 -23.1(3) . . . . ?
C34 N2 C33 C28 -9.9(3) . . . . ?
C34 N2 C33 C32 172.3(2) . . . . ?
C34 N2 C40 C41 -83.0(3) . . . . ?
C34 C39 C38 C37 0.4(4) . . . . ?
C34 C35 C36 C37 -1.8(6) . . . . ?
C19 C18 C23 C22 -0.4(4) . . . . ?
C23 C18 C19 C20 -0.5(4) . . . . ?
C7 C6 C1 C2 178.8(3) . . . . ?
C7 C6 C5 C4 -179.4(3) . . . . ?
C38 C39 C34 N2 176.1(2) . . . . ?
C38 C39 C34 C35 -2.1(4) . . . . ?
C38 C37 C36 C35 0.0(6) . . . . ?
C22 C21 C20 C19 -0.3(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C41 C46 C45 C44 -0.4(6) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C1 C6 C5 C4 -0.6(5) . . . . ?
C27 O4 C26 O3 -1.0(4) . . . . ?
C27 O4 C26 C12 179.4(2) . . . . ?
C40 N2 C33 C28 174.3(2) . . . . ?
C40 N2 C33 C32 -3.5(4) . . . . ?
C40 N2 C34 C39 -172.7(2) . . . . ?
C40 N2 C34 C35 5.5(4) . . . . ?
C40 C41 C46 C45 178.7(3) . . . . ?
C40 C41 C42 C43 -178.7(4) . . . . ?
C5 C6 C1 C2 0.0(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C46 C41 C40 N2 164.2(3) . . . . ?
C46 C41 C42 C43 -0.8(6) . . . . ?
C46 C45 C44 C43 0.1(7) . . . . ?
C4 C3 C2 C1 -0.7(6) . . . . ?
C42 C41 C40 N2 -17.9(5) . . . . ?
C42 C41 C46 C45 0.7(5) . . . . ?
C45 C44 C43 C42 -0.2(7) . . . . ?
C25 O2 C24 O1 0.3(4) . . . . ?
C25 O2 C24 C12 179.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 219.2 47.5 '1 C6H6'
2 0.500 0.500 0.000 286.3 41.4 '2 C6H6'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cu_20250515e_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2493653'
loop_
_audit_author_name
_audit_author_address
Yajuan
;Anhui Normal University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H35 Cl N2 O4'
_chemical_formula_sum            'C46 H35 Cl N2 O4'
_chemical_formula_weight         715.21
_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'
Cl Cl 0.3639 0.7018 '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      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                   10.3480(2)
_cell_length_b                   13.4185(3)
_cell_length_c                   15.4355(3)
_cell_angle_alpha                112.6600(10)
_cell_angle_beta                 105.0610(10)
_cell_angle_gamma                98.3290(10)
_cell_volume                     1836.32(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      68.297
_cell_measurement_theta_min      3.307
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4230
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1257 before and 0.0794 after correction. The Ratio of minimum to maximum transmission is 0.5617. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.434
_diffrn_reflns_theta_min         3.306
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5249
_reflns_number_total             6725
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.161
_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)+(0.0927P)²+0.5580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C40(H40A,H40B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C16(H16), C29(H29), C35(H35), C37(H37), C32(H32), C1(H1), C5(H5),
 C46(H46), C19(H19), C36(H36), C23(H23), C30(H30), C42(H42), C4(H4), C45(H45),
 C3(H3), C2(H2), C31(H31), C20(H20), C21(H21), C22(H22), C43(H43)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.36600(14) -0.44979(9) 0.49834(8) 0.1238(4) Uani 1 1 d . . . . .
O4 O 0.88790(17) 0.31536(14) 0.77763(14) 0.0634(5) Uani 1 1 d . . . . .
O2 O 0.72449(19) 0.40107(14) 0.92815(12) 0.0656(5) Uani 1 1 d . . . . .
N1 N 0.30973(18) 0.28052(14) 0.68223(13) 0.0460(4) Uani 1 1 d . . . . .
O3 O 0.9744(2) 0.46716(17) 0.76180(17) 0.0765(5) Uani 1 1 d . . . . .
N2 N 0.2079(2) 0.05151(16) 0.61528(16) 0.0606(5) Uani 1 1 d . . . . .
O1 O 0.8780(2) 0.56302(18) 0.98022(15) 0.0910(7) Uani 1 1 d . . . . .
C14 C 0.5230(2) 0.42985(17) 0.73952(15) 0.0443(5) Uani 1 1 d . . . . .
C39 C 0.3184(2) 0.23699(17) 0.75280(16) 0.0451(5) Uani 1 1 d . . . . .
C28 C 0.2833(2) 0.20776(18) 0.58130(16) 0.0473(5) Uani 1 1 d . . . . .
C15 C 0.3804(2) 0.39682(17) 0.71768(15) 0.0455(5) Uani 1 1 d . . . . .
C24 C 0.7959(2) 0.47937(18) 0.91396(17) 0.0508(5) Uani 1 1 d . . . . .
C34 C 0.2640(2) 0.12032(18) 0.71826(18) 0.0510(5) Uani 1 1 d . . . . .
C38 C 0.3716(2) 0.3057(2) 0.85482(17) 0.0547(5) Uani 1 1 d . . . . .
H38 H 0.409880 0.382212 0.878049 0.066 Uiso 1 1 calc R . . . .
C10 C 0.5901(2) 0.54202(17) 0.77172(16) 0.0471(5) Uani 1 1 d . . . . .
C9 C 0.5163(2) 0.62297(17) 0.78228(16) 0.0481(5) Uani 1 1 d . . . . .
C17 C 0.3708(2) 0.58949(18) 0.76199(16) 0.0494(5) Uani 1 1 d . . . . .
C16 C 0.3069(2) 0.47658(18) 0.73016(16) 0.0486(5) Uani 1 1 d . . . . .
H16 H 0.211722 0.454092 0.716856 0.058 Uiso 1 1 calc R . . . .
C13 C 0.6247(2) 0.36040(18) 0.73369(17) 0.0484(5) Uani 1 1 d . . . . .
H13A H 0.623728 0.322161 0.665784 0.058 Uiso 1 1 calc R . . . .
H13B H 0.605476 0.305494 0.758381 0.058 Uiso 1 1 calc R . . . .
C6 C 0.7144(3) 0.94377(18) 0.85679(17) 0.0532(5) Uani 1 1 d . . . . .
C8 C 0.5887(3) 0.73629(19) 0.81023(17) 0.0540(5) Uani 1 1 d . . . . .
C26 C 0.8876(2) 0.41431(19) 0.77788(17) 0.0532(5) Uani 1 1 d . . . . .
C33 C 0.2370(2) 0.09111(19) 0.54851(17) 0.0534(5) Uani 1 1 d . . . . .
C7 C 0.6492(3) 0.83001(19) 0.83187(17) 0.0555(6) Uani 1 1 d . . . . .
C12 C 0.7649(2) 0.45103(18) 0.80301(17) 0.0488(5) Uani 1 1 d . . . . .
C29 C 0.2941(3) 0.2479(2) 0.51225(18) 0.0607(6) Uani 1 1 d . . . . .
H29 H 0.321861 0.324901 0.533028 0.073 Uiso 1 1 calc R . . . .
C18 C 0.2848(3) 0.6698(2) 0.7736(2) 0.0691(5) Uani 1 1 d . U . . .
C41 C 0.1831(2) -0.1562(2) 0.55502(19) 0.0592(6) Uani 1 1 d . . . . .
C40 C 0.1164(3) -0.0608(2) 0.5755(2) 0.0644(7) Uani 1 1 d . . . . .
H40A H 0.045312 -0.075449 0.513612 0.077 Uiso 1 1 calc R . . . .
H40B H 0.069756 -0.061368 0.622419 0.077 Uiso 1 1 calc R . . . .
C35 C 0.2668(3) 0.0789(2) 0.7880(2) 0.0650(6) Uani 1 1 d . . . . .
H35 H 0.234833 0.001895 0.766128 0.078 Uiso 1 1 calc R . . . .
C27 C 1.0051(3) 0.2727(2) 0.7637(2) 0.0703(7) Uani 1 1 d . . . . .
H27A H 1.018111 0.273096 0.704468 0.105 Uiso 1 1 calc GR . . . .
H27B H 0.987579 0.197271 0.756731 0.105 Uiso 1 1 calc GR . . . .
H27C H 1.087339 0.319344 0.820584 0.105 Uiso 1 1 calc GR . . . .
C11 C 0.7436(2) 0.55676(19) 0.78957(19) 0.0558(6) Uani 1 1 d . . . . .
H11A H 0.799319 0.625102 0.849193 0.067 Uiso 1 1 calc R . . . .
H11B H 0.766313 0.557938 0.732760 0.067 Uiso 1 1 calc R . . . .
C37 C 0.3689(3) 0.2625(2) 0.9233(2) 0.0661(7) Uani 1 1 d . . . . .
H37 H 0.402716 0.310151 0.991489 0.079 Uiso 1 1 calc R . . . .
C32 C 0.2160(3) 0.0195(2) 0.4501(2) 0.0696(7) Uani 1 1 d . . . . .
H32 H 0.193826 -0.057671 0.429241 0.084 Uiso 1 1 calc R . . . .
C1 C 0.6332(3) 1.0149(2) 0.8457(2) 0.0689(7) Uani 1 1 d . . . . .
H1 H 0.536701 0.988566 0.822555 0.083 Uiso 1 1 calc R . . . .
C5 C 0.8581(3) 0.9853(2) 0.8922(2) 0.0666(7) Uani 1 1 d . . . . .
H5 H 0.914299 0.939163 0.900581 0.080 Uiso 1 1 calc R . . . .
C46 C 0.0996(3) -0.2644(2) 0.4963(2) 0.0709(7) Uani 1 1 d . . . . .
H46 H 0.004030 -0.277003 0.468983 0.085 Uiso 1 1 calc R . . . .
C19 C 0.1571(3) 0.6407(3) 0.6993(3) 0.0773(5) Uani 1 1 d . U . . .
H19 H 0.129148 0.572616 0.642193 0.093 Uiso 1 1 calc R . . . .
C36 C 0.3163(3) 0.1495(2) 0.8895(2) 0.0713(7) Uani 1 1 d . . . . .
H36 H 0.313652 0.120203 0.934901 0.086 Uiso 1 1 calc R . . . .
C23 C 0.3238(4) 0.7716(2) 0.8583(3) 0.0763(5) Uani 1 1 d . U . . .
H23 H 0.408919 0.793473 0.908988 0.092 Uiso 1 1 calc R . . . .
C30 C 0.2641(3) 0.1746(3) 0.4125(2) 0.0728(7) Uani 1 1 d . . . . .
H30 H 0.268892 0.202589 0.366593 0.087 Uiso 1 1 calc R . . . .
C42 C 0.3246(3) -0.1400(3) 0.5947(3) 0.0817(9) Uani 1 1 d . . . . .
H42 H 0.383030 -0.067343 0.633410 0.098 Uiso 1 1 calc R . . . .
C4 C 0.9177(3) 1.0958(3) 0.9149(2) 0.0806(8) Uani 1 1 d . . . . .
H4 H 1.014064 1.123544 0.938629 0.097 Uiso 1 1 calc R . . . .
C45 C 0.1559(4) -0.3547(2) 0.4773(2) 0.0813(8) Uani 1 1 d . . . . .
H45 H 0.098995 -0.427482 0.436118 0.098 Uiso 1 1 calc R . . . .
C3 C 0.8363(4) 1.1641(2) 0.9029(3) 0.0845(9) Uani 1 1 d . . . . .
H3 H 0.877178 1.237939 0.917940 0.101 Uiso 1 1 calc R . . . .
C2 C 0.6949(4) 1.1242(2) 0.8687(2) 0.0832(9) Uani 1 1 d . . . . .
H2 H 0.639814 1.171187 0.860987 0.100 Uiso 1 1 calc R . . . .
C25 C 0.7509(4) 0.4197(3) 1.0300(2) 0.0791(8) Uani 1 1 d . . . . .
H25A H 0.687249 0.361443 1.031776 0.119 Uiso 1 1 calc GR . . . .
H25B H 0.738511 0.491249 1.067752 0.119 Uiso 1 1 calc GR . . . .
H25C H 0.844689 0.418761 1.058674 0.119 Uiso 1 1 calc GR . . . .
C44 C 0.2954(4) -0.3359(3) 0.5196(2) 0.0787(8) Uani 1 1 d . . . . .
C31 C 0.2274(3) 0.0613(3) 0.3821(2) 0.0784(8) Uani 1 1 d . . . . .
H31 H 0.210159 0.012066 0.315839 0.094 Uiso 1 1 calc R . . . .
C20 C 0.0703(4) 0.7112(3) 0.7084(3) 0.0854(6) Uani 1 1 d . U . . .
H20 H -0.014365 0.691193 0.657812 0.102 Uiso 1 1 calc R . . . .
C21 C 0.1113(4) 0.8101(3) 0.7929(3) 0.0859(6) Uani 1 1 d . U . . .
H21 H 0.053028 0.857079 0.799545 0.103 Uiso 1 1 calc R . . . .
C22 C 0.2342(4) 0.8417(3) 0.8673(3) 0.0836(6) Uani 1 1 d . U . . .
H22 H 0.259618 0.909623 0.924192 0.100 Uiso 1 1 calc R . . . .
C43 C 0.3803(4) -0.2300(3) 0.5775(3) 0.0917(10) Uani 1 1 d . . . . .
H43 H 0.475616 -0.218300 0.605353 0.110 Uiso 1 1 calc R . . . .


_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
Cl1 C44 1.743(3) . ?
O4 C26 1.327(3) . ?
O4 C27 1.444(3) . ?
O2 C24 1.317(3) . ?
O2 C25 1.437(3) . ?
N1 C39 1.411(3) . ?
N1 C28 1.409(3) . ?
N1 C15 1.440(3) . ?
O3 C26 1.200(3) . ?
N2 C34 1.397(3) . ?
N2 C33 1.404(3) . ?
N2 C40 1.455(3) . ?
O1 C24 1.190(3) . ?
C14 C15 1.388(3) . ?
C14 C10 1.391(3) . ?
C14 C13 1.500(3) . ?
C39 C34 1.413(3) . ?
C39 C38 1.384(3) . ?
C28 C33 1.408(3) . ?
C28 C29 1.387(3) . ?
C15 C16 1.383(3) . ?
C24 C12 1.535(3) . ?
C34 C35 1.385(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.391(3) . ?
C10 C9 1.400(3) . ?
C10 C11 1.509(3) . ?
C9 C17 1.420(3) . ?
C9 C8 1.434(3) . ?
C17 C16 1.393(3) . ?
C17 C18 1.482(3) . ?
C16 H16 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.552(3) . ?
C6 C7 1.431(3) . ?
C6 C1 1.390(4) . ?
C6 C5 1.386(4) . ?
C8 C7 1.194(3) . ?
C26 C12 1.515(3) . ?
C33 C32 1.386(4) . ?
C12 C11 1.548(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(4) . ?
C18 C19 1.391(5) . ?
C18 C23 1.389(4) . ?
C41 C40 1.509(4) . ?
C41 C46 1.375(3) . ?
C41 C42 1.380(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C35 H35 0.9300 . ?
C35 C36 1.384(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C37 H37 0.9300 . ?
C37 C36 1.368(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.388(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(4) . ?
C46 H46 0.9300 . ?
C46 C45 1.383(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(4) . ?
C36 H36 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.408(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.366(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.377(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.363(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.361(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.364(5) . ?
C2 H2 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C44 C43 1.357(5) . ?
C31 H31 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.363(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.351(5) . ?
C22 H22 0.9300 . ?
C43 H43 0.9300 . ?

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
C26 O4 C27 117.6(2) . . ?
C24 O2 C25 116.7(2) . . ?
C39 N1 C15 118.20(17) . . ?
C28 N1 C39 119.84(17) . . ?
C28 N1 C15 117.41(17) . . ?
C34 N2 C33 120.17(19) . . ?
C34 N2 C40 120.7(2) . . ?
C33 N2 C40 119.1(2) . . ?
C15 C14 C10 119.84(19) . . ?
C15 C14 C13 129.33(19) . . ?
C10 C14 C13 110.82(18) . . ?
N1 C39 C34 118.93(19) . . ?
C38 C39 N1 122.04(19) . . ?
C38 C39 C34 118.9(2) . . ?
C33 C28 N1 118.9(2) . . ?
C29 C28 N1 121.9(2) . . ?
C29 C28 C33 119.1(2) . . ?
C14 C15 N1 120.19(19) . . ?
C16 C15 N1 120.43(19) . . ?
C16 C15 C14 119.39(19) . . ?
O2 C24 C12 113.28(18) . . ?
O1 C24 O2 123.6(2) . . ?
O1 C24 C12 123.1(2) . . ?
N2 C34 C39 118.8(2) . . ?
C35 C34 N2 122.5(2) . . ?
C35 C34 C39 118.6(2) . . ?
C39 C38 H38 119.3 . . ?
C39 C38 C37 121.3(2) . . ?
C37 C38 H38 119.3 . . ?
C14 C10 C9 121.2(2) . . ?
C14 C10 C11 110.00(18) . . ?
C9 C10 C11 128.76(19) . . ?
C10 C9 C17 118.85(19) . . ?
C10 C9 C8 119.2(2) . . ?
C17 C9 C8 122.0(2) . . ?
C9 C17 C18 122.6(2) . . ?
C16 C17 C9 118.4(2) . . ?
C16 C17 C18 118.9(2) . . ?
C15 C16 C17 122.2(2) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C14 C13 H13A 111.4 . . ?
C14 C13 H13B 111.4 . . ?
C14 C13 C12 101.76(16) . . ?
H13A C13 H13B 109.3 . . ?
C12 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
C1 C6 C7 119.9(2) . . ?
C5 C6 C7 121.3(2) . . ?
C5 C6 C1 118.8(2) . . ?
C7 C8 C9 178.8(3) . . ?
O4 C26 C12 110.58(19) . . ?
O3 C26 O4 124.0(2) . . ?
O3 C26 C12 125.4(2) . . ?
N2 C33 C28 118.9(2) . . ?
C32 C33 N2 122.2(2) . . ?
C32 C33 C28 118.8(2) . . ?
C8 C7 C6 176.8(3) . . ?
C24 C12 C13 112.99(18) . . ?
C24 C12 C11 107.90(19) . . ?
C26 C12 C24 106.00(18) . . ?
C26 C12 C13 112.14(18) . . ?
C26 C12 C11 114.02(19) . . ?
C11 C12 C13 103.89(17) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C19 C18 C17 119.2(3) . . ?
C23 C18 C17 122.6(3) . . ?
C23 C18 C19 118.2(3) . . ?
C46 C41 C40 118.9(2) . . ?
C46 C41 C42 118.4(3) . . ?
C42 C41 C40 122.8(2) . . ?
N2 C40 C41 116.8(2) . . ?
N2 C40 H40A 108.1 . . ?
N2 C40 H40B 108.1 . . ?
C41 C40 H40A 108.1 . . ?
C41 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(2) . . ?
C36 C35 H35 119.3 . . ?
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 . . ?
C10 C11 C12 101.83(17) . . ?
C10 C11 H11A 111.4 . . ?
C10 C11 H11B 111.4 . . ?
C12 C11 H11A 111.4 . . ?
C12 C11 H11B 111.4 . . ?
H11A C11 H11B 109.3 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.5(2) . . ?
C36 C37 H37 120.2 . . ?
C33 C32 H32 119.5 . . ?
C33 C32 C31 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C6 C1 H1 119.9 . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 H1 119.9 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C41 C46 H46 119.6 . . ?
C41 C46 C45 120.9(3) . . ?
C45 C46 H46 119.6 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 120.0 . . ?
C18 C23 H23 120.0 . . ?
C18 C23 C22 119.9(3) . . ?
C22 C23 H23 120.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C46 C45 H45 120.4 . . ?
C44 C45 C46 119.3(3) . . ?
C44 C45 H45 120.4 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C45 C44 Cl1 119.4(3) . . ?
C43 C44 Cl1 119.6(3) . . ?
C43 C44 C45 121.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?

_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_cu_20250427f_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2493652'
loop_
_audit_author_name
_audit_author_address
Yajuan
;Anhui Normal University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C51 H46 N2 O4)'
_chemical_formula_sum            'C102 H92 N4 O8'
_chemical_formula_weight         1501.79
_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      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                   12.2666(3)
_cell_length_b                   12.8960(3)
_cell_length_c                   27.5494(6)
_cell_angle_alpha                83.9390(10)
_cell_angle_beta                 88.4140(10)
_cell_angle_gamma                74.4480(10)
_cell_volume                     4175.01(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      68.290
_cell_measurement_theta_min      3.227
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5295
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1138 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.7031.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.367
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10977
_reflns_number_total             15269
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1106
_refine_ls_number_reflns         15269
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+0.3692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C21-C19 \\sim C21A-C19 \\sim C20A-C19 \\sim C20-C19
 with sigma of 0.02
 C22-C15 \\sim C22A-C15 \\sim O2A-C22A \\sim O2-C22 \\sim O2-C23 \\sim O2A-C23A
\\sim C24A-C23A \\sim C24-
 C23 \\sim C25-C23 \\sim C25A-C23A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C70 \\sim C72 \\sim C71: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C19 \\sim C20 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C19 \\sim C20 \\sim C21 \\sim C20A \\sim C21A: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
C23 \\sim C24 \\sim C25 \\sim O2: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C22 \\sim C22A \\sim O2 \\sim C23 \\sim C24 \\sim C25 \\sim O2A \\sim C23A
\\sim C24A \\sim C25A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O4 \\sim C19: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C23) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(O2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C20, C19, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C19, C20A, C21A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C22, O2, C23, C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C22A, O2A, C23A, C24A, C25A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Sof(H19A)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(H19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=FVAR(1)
 Sof(O2A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C22A)=1-FVAR(2)
 Sof(O2)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C70(H70), C19(H19), C19(H19A), C74(H74), C23(H23), C23A(H23A)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C65(H65A,H65B), C67(H67A,H67B), C14(H14A,H14B), C95(H95A,
 H95B), C44(H44A,H44B)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C62(H62), C39(H39), C26(H26), C77(H77), C30(H30), C42(H42), C5(H5),
 C81(H81), C40(H40), C90(H90), C101(H101), C1(H1), C56(H56), C80(H80), C93(H93),
  C41(H41), C79(H79), C84(H84), C52(H52), C4(H4), C29(H29), C50(H50), C2(H2),
 C91(H91), C46(H46), C33(H33), C27(H27), C3(H3), C92(H92), C78(H78), C53(H53),
 C87(H87), C28(H28), C36(H36), C85(H85), C55(H55), C48(H48), C47(H47), C34(H34),
  C86(H86), C54(H54), C35(H35), C97(H97), C99(H99), C98(H98)
5.d Idealised Me refined as rotating group:
 C102(H10A,H10B,H10C), C20(H20A,H20B,H20C), C51(H51A,H51B,H51C), C72(H72A,H72B,
 H72C), C24(H24A,H24B,H24C), C76(H76A,H76B,H76C), C25(H25A,H25B,H25C), C71(H71A,
 H71B,H71C), C75(H75A,H75B,H75C), C21(H21A,H21B,H21C), C20A(H20D,H20E,H20F),
 C21A(H21D,H21E,H21F), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O8 O 0.09445(14) 0.43292(12) 0.12000(5) 0.0701(4) Uani 1 1 d . . . . .
O6 O -0.04961(12) 0.30964(15) 0.16909(6) 0.0755(4) Uani 1 1 d . . . . .
O7 O 0.12102(14) 0.30882(14) 0.06657(5) 0.0746(4) Uani 1 1 d . . . . .
O1 O 0.50523(14) 0.67548(12) 0.57597(5) 0.0683(4) Uani 1 1 d . . . . .
N3 N 0.50524(12) 0.24850(12) 0.15440(5) 0.0494(3) Uani 1 1 d . . . . .
N1 N 0.44064(14) 0.68211(13) 0.34226(5) 0.0536(4) Uani 1 1 d . . . . .
O4 O 0.25390(16) 0.83729(14) 0.54892(6) 0.0842(4) Uani 1 1 d . U . . .
O3 O 0.23728(15) 0.87320(14) 0.46827(6) 0.0807(4) Uani 1 1 d . . . . .
N4 N 0.47469(14) 0.44936(13) 0.19225(6) 0.0581(4) Uani 1 1 d . . . . .
O2 O 0.4831(15) 0.8409(14) 0.5382(6) 0.0802(17) Uani 0.214(13) 1 d D U P A 1
O5 O 0.06546(15) 0.26235(19) 0.23331(6) 0.0941(6) Uani 1 1 d . . . . .
N2 N 0.55581(15) 0.75998(15) 0.26585(6) 0.0638(4) Uani 1 1 d . . . . .
C10 C 0.26281(15) 0.51003(14) 0.40050(6) 0.0472(4) Uani 1 1 d . . . . .
C9 C 0.27305(15) 0.52238(13) 0.45030(6) 0.0464(4) Uani 1 1 d . . . . .
C17 C 0.33190(15) 0.59468(14) 0.46301(6) 0.0474(4) Uani 1 1 d . . . . .
C38 C 0.55107(16) 0.62233(15) 0.33193(6) 0.0487(4) Uani 1 1 d . . . . .
C13 C 0.38478(16) 0.65053(14) 0.42789(6) 0.0486(4) Uani 1 1 d . . . . .
C60 C 0.35666(15) 0.01581(14) 0.10592(6) 0.0472(4) Uani 1 1 d . . . . .
C12 C 0.37815(15) 0.63466(14) 0.37925(6) 0.0488(4) Uani 1 1 d . . . . .
C31 C 0.20111(16) 0.43575(14) 0.38374(6) 0.0490(4) Uani 1 1 d . . . . .
C63 C 0.45847(14) 0.16388(13) 0.14136(6) 0.0463(4) Uani 1 1 d . . . . .
C11 C 0.31637(16) 0.56699(15) 0.36597(6) 0.0504(4) Uani 1 1 d . . . . .
H11 H 0.310226 0.559098 0.333067 0.061 Uiso 1 1 calc R . . . .
C59 C 0.30011(16) -0.04630(14) 0.08072(7) 0.0515(4) Uani 1 1 d . . . . .
C64 C 0.34430(14) 0.17258(13) 0.14915(6) 0.0460(4) Uani 1 1 d . . . . .
C61 C 0.47470(15) 0.00193(14) 0.10090(6) 0.0482(4) Uani 1 1 d . . . . .
C8 C 0.22668(16) 0.46097(15) 0.48783(6) 0.0506(4) Uani 1 1 d . . . . .
C15 C 0.39153(17) 0.72647(15) 0.50291(6) 0.0524(4) Uani 1 1 d D . . . .
C82 C 0.54672(15) -0.08911(14) 0.07557(6) 0.0501(4) Uani 1 1 d . . . . .
C68 C 0.29351(15) 0.10141(14) 0.13078(6) 0.0471(4) Uani 1 1 d . . . . .
C16 C 0.35400(18) 0.62063(15) 0.51329(6) 0.0531(4) Uani 1 1 d . . . . .
H16A H 0.413316 0.563241 0.529730 0.064 Uiso 1 1 calc R . . . .
H16B H 0.286050 0.631828 0.533121 0.064 Uiso 1 1 calc R . . . .
C73 C 0.11713(16) 0.33235(16) 0.10770(7) 0.0548(4) Uani 1 1 d . . . . .
C6 C 0.13180(17) 0.35001(15) 0.55359(7) 0.0537(4) Uani 1 1 d . . . . .
C7 C 0.18774(17) 0.40903(15) 0.51874(6) 0.0539(4) Uani 1 1 d . . . . .
C43 C 0.61032(17) 0.66362(16) 0.29344(6) 0.0527(4) Uani 1 1 d . . . . .
C89 C 0.51896(14) 0.25323(15) 0.20490(6) 0.0489(4) Uani 1 1 d . . . . .
C65 C 0.25947(15) 0.25799(15) 0.17365(6) 0.0494(4) Uani 1 1 d . . . . .
H65A H 0.271796 0.328881 0.165085 0.059 Uiso 1 1 calc R . . . .
H65B H 0.262595 0.241964 0.208868 0.059 Uiso 1 1 calc R . . . .
C83 C 0.46975(15) 0.34687(15) 0.12354(7) 0.0504(4) Uani 1 1 d . . . . .
C18 C 0.28653(18) 0.82165(16) 0.50317(7) 0.0576(5) Uani 1 1 d . . . . .
C66 C 0.14553(15) 0.25173(15) 0.15311(6) 0.0494(4) Uani 1 1 d . . . . .
C67 C 0.16804(16) 0.13382(16) 0.13969(7) 0.0549(4) Uani 1 1 d . . . . .
H67A H 0.147180 0.087359 0.166303 0.066 Uiso 1 1 calc R . . . .
H67B H 0.126447 0.131078 0.110630 0.066 Uiso 1 1 calc R . . . .
C62 C 0.52299(15) 0.07710(14) 0.11836(6) 0.0498(4) Uani 1 1 d . . . . .
H62 H 0.600304 0.068895 0.114507 0.060 Uiso 1 1 calc R . . . .
C57 C 0.20925(17) -0.14159(15) 0.01930(7) 0.0534(4) Uani 1 1 d . . . . .
C94 C 0.50297(15) 0.35364(16) 0.22392(7) 0.0522(4) Uani 1 1 d . . . . .
C39 C 0.60071(17) 0.52258(16) 0.35701(7) 0.0552(4) Uani 1 1 d . . . . .
H39 H 0.561175 0.494629 0.382078 0.066 Uiso 1 1 calc R . . . .
C22 C 0.476(3) 0.7320(19) 0.5381(14) 0.068(3) Uani 0.214(13) 1 d D U P A 1
C58 C 0.25382(17) -0.09048(15) 0.05453(7) 0.0553(4) Uani 1 1 d . . . . .
C69 C 0.05105(16) 0.27548(17) 0.19035(7) 0.0557(4) Uani 1 1 d . . . . .
C32 C 0.39915(18) 0.79041(16) 0.32316(7) 0.0559(4) Uani 1 1 d . . . . .
C88 C 0.45506(17) 0.44672(15) 0.14261(7) 0.0552(4) Uani 1 1 d . . . . .
C14 C 0.44402(18) 0.72079(16) 0.45110(7) 0.0561(4) Uani 1 1 d . . . . .
H14A H 0.429244 0.792164 0.433286 0.067 Uiso 1 1 calc R . . . .
H14B H 0.525079 0.688412 0.452648 0.067 Uiso 1 1 calc R . . . .
C26 C 0.25110(19) 0.36399(17) 0.35002(7) 0.0607(5) Uani 1 1 d . . . . .
H26 H 0.323610 0.361892 0.338564 0.073 Uiso 1 1 calc R . . . .
C96 C 0.33346(19) 0.61216(17) 0.21832(7) 0.0622(5) Uani 1 1 d . . . . .
C77 C 0.53949(18) -0.19441(15) 0.08705(7) 0.0570(4) Uani 1 1 d . . . . .
H77 H 0.487373 -0.208596 0.110209 0.068 Uiso 1 1 calc R . . . .
C30 C 0.09236(17) 0.43733(17) 0.39995(7) 0.0599(5) Uani 1 1 d . . . . .
H30 H 0.057334 0.484459 0.422500 0.072 Uiso 1 1 calc R . . . .
C42 C 0.71951(19) 0.60437(19) 0.28305(7) 0.0637(5) Uani 1 1 d . . . . .
H42 H 0.760414 0.632068 0.258448 0.076 Uiso 1 1 calc R . . . .
C5 C 0.1594(2) 0.33537(18) 0.60272(7) 0.0646(5) Uani 1 1 d . . . . .
H5 H 0.219411 0.358574 0.613259 0.078 Uiso 1 1 calc R . . . .
C81 C 0.62462(18) -0.07071(17) 0.04049(8) 0.0620(5) Uani 1 1 d . . . . .
H81 H 0.630769 -0.000688 0.032244 0.074 Uiso 1 1 calc R . . . .
C40 C 0.70894(19) 0.46374(18) 0.34515(8) 0.0652(5) Uani 1 1 d . . . . .
H40 H 0.741020 0.396426 0.361957 0.078 Uiso 1 1 calc R . . . .
C37 C 0.45884(19) 0.83026(17) 0.28409(7) 0.0611(5) Uani 1 1 d . . . . .
C90 C 0.55128(18) 0.15883(17) 0.23556(7) 0.0616(5) Uani 1 1 d . . . . .
H90 H 0.563479 0.092813 0.222706 0.074 Uiso 1 1 calc R . . . .
C45 C 0.69518(18) 0.84526(18) 0.21980(7) 0.0642(5) Uani 1 1 d . . . . .
C101 C 0.25292(19) 0.55660(18) 0.23030(7) 0.0642(5) Uani 1 1 d . . . . .
H101 H 0.274703 0.481392 0.232670 0.077 Uiso 1 1 calc R . . . .
C1 C 0.0439(2) 0.31124(18) 0.53846(8) 0.0669(5) Uani 1 1 d . . . . .
H1 H 0.025923 0.318312 0.505489 0.080 Uiso 1 1 calc R . . . .
C56 C 0.2828(2) -0.20097(18) -0.01359(8) 0.0676(5) Uani 1 1 d . . . . .
H56 H 0.360076 -0.208328 -0.011567 0.081 Uiso 1 1 calc R . . . .
C80 C 0.6932(2) -0.15497(19) 0.01762(8) 0.0714(6) Uani 1 1 d . . . . .
H80 H 0.744620 -0.141240 -0.005976 0.086 Uiso 1 1 calc R . . . .
C93 C 0.51747(19) 0.3523(2) 0.27360(8) 0.0681(5) Uani 1 1 d . . . . .
H93 H 0.505497 0.417671 0.287023 0.082 Uiso 1 1 calc R . . . .
C41 C 0.7685(2) 0.50516(19) 0.30854(8) 0.0681(5) Uani 1 1 d . . . . .
H41 H 0.841447 0.466601 0.300956 0.082 Uiso 1 1 calc R . . . .
C79 C 0.6856(2) -0.25877(19) 0.02961(8) 0.0718(6) Uani 1 1 d . . . . .
H79 H 0.732038 -0.315474 0.014324 0.086 Uiso 1 1 calc R . . . .
C95 C 0.45616(19) 0.55490(17) 0.21057(9) 0.0676(5) Uani 1 1 d . . . . .
H95A H 0.488828 0.600623 0.187650 0.081 Uiso 1 1 calc R . . . .
H95B H 0.496045 0.545466 0.241314 0.081 Uiso 1 1 calc R . . . .
C84 C 0.4488(2) 0.34559(18) 0.07457(7) 0.0658(5) Uani 1 1 d . . . . .
H84 H 0.457679 0.279646 0.062019 0.079 Uiso 1 1 calc R . . . .
C52 C 0.09461(19) -0.13205(19) 0.01554(8) 0.0670(5) Uani 1 1 d . . . . .
H52 H 0.043930 -0.092222 0.036790 0.080 Uiso 1 1 calc R . . . .
C44 C 0.6031(2) 0.7879(2) 0.21886(7) 0.0697(6) Uani 1 1 d . . . . .
H44A H 0.542071 0.833515 0.198428 0.084 Uiso 1 1 calc R . . . .
H44B H 0.633200 0.721940 0.203425 0.084 Uiso 1 1 calc R . . . .
C4 C 0.0979(2) 0.2865(2) 0.63602(8) 0.0773(6) Uani 1 1 d . . . . .
H4 H 0.116170 0.277745 0.669009 0.093 Uiso 1 1 calc R . . . .
C29 C 0.0362(2) 0.3691(2) 0.38263(9) 0.0753(6) Uani 1 1 d . . . . .
H29 H -0.036689 0.371167 0.393554 0.090 Uiso 1 1 calc R . . . .
C50 C 0.7529(2) 0.8613(2) 0.17670(9) 0.0775(6) Uani 1 1 d . . . . .
H50 H 0.734670 0.835230 0.148653 0.093 Uiso 1 1 calc R . . . .
C2 C -0.0166(2) 0.2623(2) 0.57245(10) 0.0785(6) Uani 1 1 d . . . . .
H2 H -0.075679 0.237139 0.562323 0.094 Uiso 1 1 calc R . . . .
C91 C 0.5660(2) 0.1601(2) 0.28505(8) 0.0744(6) Uani 1 1 d . . . . .
H91 H 0.587093 0.095633 0.305340 0.089 Uiso 1 1 calc R . . . .
C46 C 0.7241(2) 0.8827(2) 0.26132(9) 0.0742(6) Uani 1 1 d . . . . .
H46 H 0.686539 0.872465 0.290497 0.089 Uiso 1 1 calc R . . . .
C33 C 0.3016(2) 0.85651(18) 0.34037(8) 0.0707(6) Uani 1 1 d . . . . .
H33 H 0.263155 0.830106 0.366296 0.085 Uiso 1 1 calc R . . . .
C100 C 0.1408(2) 0.6090(2) 0.23890(9) 0.0769(6) Uani 1 1 d . . . . .
C27 C 0.1935(3) 0.2958(2) 0.33348(8) 0.0787(7) Uani 1 1 d . . . . .
H27 H 0.227904 0.247790 0.311183 0.094 Uiso 1 1 calc R . . . .
C3 C 0.0104(2) 0.2507(2) 0.62091(10) 0.0823(7) Uani 1 1 d . . . . .
H3 H -0.030946 0.218376 0.643678 0.099 Uiso 1 1 calc R . . . .
C92 C 0.5491(2) 0.2571(2) 0.30380(8) 0.0762(6) Uani 1 1 d . . . . .
H92 H 0.559081 0.258798 0.337023 0.091 Uiso 1 1 calc R . . . .
C78 C 0.6091(2) -0.27853(17) 0.06433(8) 0.0689(5) Uani 1 1 d . . . . .
H78 H 0.604131 -0.348905 0.072628 0.083 Uiso 1 1 calc R . . . .
C53 C 0.0554(2) -0.1817(2) -0.01982(9) 0.0813(7) Uani 1 1 d . . . . .
H53 H -0.021586 -0.175912 -0.021846 0.098 Uiso 1 1 calc R . . . .
C87 C 0.4194(2) 0.54035(18) 0.11115(9) 0.0783(7) Uani 1 1 d . . . . .
H87 H 0.407667 0.607079 0.123294 0.094 Uiso 1 1 calc R . . . .
C28 C 0.0859(3) 0.2986(2) 0.34977(9) 0.0824(7) Uani 1 1 d . . . . .
H28 H 0.047309 0.252856 0.338492 0.099 Uiso 1 1 calc R . . . .
C70 C -0.14870(19) 0.3413(2) 0.20078(10) 0.0820(7) Uani 1 1 d . U . . .
H70 H -0.127560 0.374130 0.228334 0.098 Uiso 1 1 calc R . . . .
C36 C 0.4159(2) 0.9362(2) 0.26412(9) 0.0817(7) Uani 1 1 d . . . . .
H36 H 0.454520 0.964062 0.238665 0.098 Uiso 1 1 calc R . . . .
C85 C 0.4150(3) 0.4405(2) 0.04390(9) 0.0864(8) Uani 1 1 d . . . . .
H85 H 0.401964 0.438337 0.010973 0.104 Uiso 1 1 calc R . . . .
C55 C 0.2423(2) -0.2485(2) -0.04877(10) 0.0851(7) Uani 1 1 d . . . . .
H55 H 0.292097 -0.287037 -0.070683 0.102 Uiso 1 1 calc R . . . .
C49 C 0.8369(2) 0.9153(2) 0.17456(12) 0.0887(8) Uani 1 1 d . . . . .
C48 C 0.8637(2) 0.9520(2) 0.21685(13) 0.0896(8) Uani 1 1 d . . . . .
H48 H 0.919857 0.988358 0.216083 0.108 Uiso 1 1 calc R . . . .
C47 C 0.8093(2) 0.9358(2) 0.25971(12) 0.0884(7) Uani 1 1 d . . . . .
H47 H 0.829158 0.960283 0.287886 0.106 Uiso 1 1 calc R . . . .
C19 C 0.1543(3) 0.9249(2) 0.55786(10) 0.0921(5) Uani 1 1 d D U . . .
H19 H 0.157696 0.992253 0.538526 0.110 Uiso 0.561(8) 1 calc R . P B 1
H19A H 0.139082 0.976283 0.528420 0.110 Uiso 0.439(8) 1 calc R . P B 2
C74 C 0.0738(3) 0.5231(2) 0.08119(10) 0.0874(7) Uani 1 1 d . . . . .
H74 H 0.127338 0.503527 0.054470 0.105 Uiso 1 1 calc R . . . .
C23 C 0.5906(16) 0.8661(17) 0.5543(8) 0.0809(17) Uani 0.214(13) 1 d D U P A 1
H23 H 0.628422 0.813326 0.580942 0.097 Uiso 0.214(13) 1 calc R . P A 1
C34 C 0.2598(3) 0.9624(2) 0.31946(11) 0.0921(8) Uani 1 1 d . . . . .
H34 H 0.193579 1.006586 0.331227 0.111 Uiso 1 1 calc R . . . .
C86 C 0.4008(3) 0.5371(2) 0.06238(9) 0.0945(9) Uani 1 1 d . . . . .
H86 H 0.378564 0.601244 0.041921 0.113 Uiso 1 1 calc R . . . .
C54 C 0.1285(2) -0.2393(2) -0.05182(10) 0.0867(7) Uani 1 1 d . . . . .
H54 H 0.101210 -0.272185 -0.075546 0.104 Uiso 1 1 calc R . . . .
C35 C 0.3172(3) 1.0013(2) 0.28118(11) 0.0951(8) Uani 1 1 d . . . . .
H35 H 0.289190 1.071724 0.266774 0.114 Uiso 1 1 calc R . . . .
C97 C 0.3002(3) 0.7235(2) 0.21381(11) 0.0876(7) Uani 1 1 d . . . . .
H97 H 0.352591 0.762464 0.204838 0.105 Uiso 1 1 calc R . . . .
C102 C 0.0547(3) 0.5480(3) 0.25105(13) 0.1074(10) Uani 1 1 d . . . . .
H10A H 0.084700 0.474318 0.244088 0.161 Uiso 1 1 calc GR . . . .
H10B H -0.012141 0.580689 0.231821 0.161 Uiso 1 1 calc GR . . . .
H10C H 0.035898 0.549563 0.285077 0.161 Uiso 1 1 calc GR . . . .
C99 C 0.1106(3) 0.7203(3) 0.23513(12) 0.1007(9) Uani 1 1 d . . . . .
H99 H 0.036114 0.757493 0.241133 0.121 Uiso 1 1 calc R . . . .
C98 C 0.1890(3) 0.7774(2) 0.22261(15) 0.1124(11) Uani 1 1 d . . . . .
H98 H 0.167081 0.852641 0.220055 0.135 Uiso 1 1 calc R . . . .
C20 C 0.0419(5) 0.8935(5) 0.5461(3) 0.0962(10) Uani 0.561(8) 1 d D U P B 1
H20A H 0.034526 0.894844 0.511439 0.144 Uiso 0.561(8) 1 calc GR . P B 1
H20B H -0.022207 0.944426 0.558460 0.144 Uiso 0.561(8) 1 calc GR . P B 1
H20C H 0.045538 0.822159 0.561348 0.144 Uiso 0.561(8) 1 calc GR . P B 1
C51 C 0.8977(3) 0.9320(4) 0.12706(15) 0.1404(16) Uani 1 1 d . . . . .
H51A H 0.877009 0.891179 0.103377 0.211 Uiso 1 1 calc GR . . . .
H51B H 0.977985 0.908072 0.132406 0.211 Uiso 1 1 calc GR . . . .
H51C H 0.876812 1.007458 0.115265 0.211 Uiso 1 1 calc GR . . . .
C72 C -0.2352(3) 0.4251(4) 0.17071(16) 0.1354(15) Uani 1 1 d . U . . .
H72A H -0.205051 0.484916 0.159743 0.203 Uiso 1 1 calc GR . . . .
H72B H -0.301623 0.449838 0.190044 0.203 Uiso 1 1 calc GR . . . .
H72C H -0.254677 0.394375 0.142985 0.203 Uiso 1 1 calc GR . . . .
C24 C 0.5302(18) 0.9746(13) 0.5730(7) 0.081(2) Uani 0.214(13) 1 d D U P A 1
H24A H 0.517944 1.030787 0.546404 0.122 Uiso 0.214(13) 1 calc GR . P A 1
H24B H 0.576128 0.990424 0.597422 0.122 Uiso 0.214(13) 1 calc GR . P A 1
H24C H 0.458721 0.970570 0.587034 0.122 Uiso 0.214(13) 1 calc GR . P A 1
C76 C -0.0437(3) 0.5446(4) 0.06252(16) 0.1402(15) Uani 1 1 d . . . . .
H76A H -0.056727 0.478223 0.054575 0.210 Uiso 1 1 calc GR . . . .
H76B H -0.053634 0.595369 0.033826 0.210 Uiso 1 1 calc GR . . . .
H76C H -0.096475 0.574096 0.087133 0.210 Uiso 1 1 calc GR . . . .
C25 C 0.6757(15) 0.8897(14) 0.5159(6) 0.081(2) Uani 0.214(13) 1 d D U P A 1
H25A H 0.691288 0.835159 0.493589 0.121 Uiso 0.214(13) 1 calc GR . P A 1
H25B H 0.744534 0.889447 0.531702 0.121 Uiso 0.214(13) 1 calc GR . P A 1
H25C H 0.644574 0.959345 0.498295 0.121 Uiso 0.214(13) 1 calc GR . P A 1
C71 C -0.1842(3) 0.2440(4) 0.2198(2) 0.163(2) Uani 1 1 d . U . . .
H71A H -0.205047 0.211119 0.193074 0.244 Uiso 1 1 calc GR . . . .
H71B H -0.247945 0.264204 0.241125 0.244 Uiso 1 1 calc GR . . . .
H71C H -0.122811 0.193473 0.237557 0.244 Uiso 1 1 calc GR . . . .
C75 C 0.0980(5) 0.6147(3) 0.10389(16) 0.1412(16) Uani 1 1 d . . . . .
H75A H 0.042765 0.637256 0.128700 0.212 Uiso 1 1 calc GR . . . .
H75B H 0.094681 0.674081 0.079347 0.212 Uiso 1 1 calc GR . . . .
H75C H 0.172129 0.591522 0.118247 0.212 Uiso 1 1 calc GR . . . .
C21 C 0.1563(6) 0.9369(6) 0.6129(2) 0.1020(10) Uani 0.561(8) 1 d D U P B 1
H21A H 0.153059 0.870169 0.631257 0.153 Uiso 0.561(8) 1 calc GR . P B 1
H21B H 0.092284 0.993832 0.621040 0.153 Uiso 0.561(8) 1 calc GR . P B 1
H21C H 0.224775 0.954053 0.620797 0.153 Uiso 0.561(8) 1 calc GR . P B 1
C20A C 0.0595(7) 0.8791(7) 0.5662(3) 0.0979(10) Uani 0.439(8) 1 d D U P B 2
H20D H 0.052630 0.839481 0.539323 0.147 Uiso 0.439(8) 1 calc GR . P B 2
H20E H -0.008483 0.936187 0.568839 0.147 Uiso 0.439(8) 1 calc GR . P B 2
H20F H 0.071297 0.831303 0.595813 0.147 Uiso 0.439(8) 1 calc GR . P B 2
C21A C 0.1903(8) 0.9803(7) 0.5983(3) 0.0992(10) Uani 0.439(8) 1 d D U P B 2
H21D H 0.221697 0.927249 0.624891 0.149 Uiso 0.439(8) 1 calc GR . P B 2
H21E H 0.125661 1.032490 0.609541 0.149 Uiso 0.439(8) 1 calc GR . P B 2
H21F H 0.246137 1.016091 0.586001 0.149 Uiso 0.439(8) 1 calc GR . P B 2
O2A O 0.5138(4) 0.8235(3) 0.52703(15) 0.0739(10) Uani 0.786(13) 1 d D U P A 2
C23A C 0.5873(5) 0.8489(5) 0.5629(2) 0.0934(13) Uani 0.786(13) 1 d D U P A 2
H23A H 0.609889 0.786984 0.587816 0.112 Uiso 0.786(13) 1 calc R . P A 2
C24A C 0.5301(6) 0.9428(8) 0.5864(2) 0.125(2) Uani 0.786(13) 1 d D U P A 2
H24D H 0.502881 1.002810 0.562171 0.188 Uiso 0.786(13) 1 calc GR . P A 2
H24E H 0.581788 0.959933 0.607818 0.188 Uiso 0.786(13) 1 calc GR . P A 2
H24F H 0.467436 0.928401 0.604989 0.188 Uiso 0.786(13) 1 calc GR . P A 2
C25A C 0.6865(5) 0.8604(7) 0.5356(3) 0.126(2) Uani 0.786(13) 1 d D U P A 2
H25D H 0.727367 0.791591 0.525537 0.189 Uiso 0.786(13) 1 calc GR . P A 2
H25E H 0.734176 0.886122 0.555730 0.189 Uiso 0.786(13) 1 calc GR . P A 2
H25F H 0.663679 0.911292 0.507267 0.189 Uiso 0.786(13) 1 calc GR . P A 2
C22A C 0.4738(8) 0.7385(5) 0.5412(3) 0.0522(10) Uani 0.786(13) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O8 C73 1.330(3) . ?
O8 C74 1.468(3) . ?
O6 C69 1.325(3) . ?
O6 C70 1.469(3) . ?
O7 C73 1.200(2) . ?
O1 C22 1.21(3) . ?
O1 C22A 1.189(6) . ?
N3 C63 1.442(2) . ?
N3 C89 1.416(2) . ?
N3 C83 1.421(2) . ?
N1 C38 1.405(3) . ?
N1 C12 1.441(2) . ?
N1 C32 1.402(3) . ?
O4 C18 1.331(3) . ?
O4 C19 1.460(3) . ?
O3 C18 1.189(2) . ?
N4 C94 1.402(3) . ?
N4 C88 1.401(3) . ?
N4 C95 1.460(3) . ?
O2 C22 1.432(15) . ?
O2 C23 1.527(14) . ?
O5 C69 1.189(2) . ?
N2 C43 1.397(3) . ?
N2 C37 1.405(3) . ?
N2 C44 1.454(2) . ?
C10 C9 1.411(2) . ?
C10 C31 1.485(2) . ?
C10 C11 1.397(2) . ?
C9 C17 1.399(2) . ?
C9 C8 1.434(2) . ?
C17 C13 1.394(2) . ?
C17 C16 1.507(2) . ?
C38 C43 1.408(2) . ?
C38 C39 1.385(3) . ?
C13 C12 1.384(2) . ?
C13 C14 1.503(3) . ?
C60 C59 1.431(2) . ?
C60 C61 1.415(3) . ?
C60 C68 1.400(3) . ?
C12 C11 1.381(3) . ?
C31 C26 1.393(3) . ?
C31 C30 1.391(3) . ?
C63 C64 1.387(3) . ?
C63 C62 1.388(2) . ?
C59 C58 1.204(3) . ?
C64 C68 1.381(2) . ?
C64 C65 1.502(2) . ?
C61 C82 1.493(2) . ?
C61 C62 1.394(2) . ?
C8 C7 1.196(3) . ?
C15 C16 1.550(2) . ?
C15 C18 1.523(3) . ?
C15 C22 1.456(15) . ?
C15 C14 1.550(3) . ?
C15 C22A 1.528(4) . ?
C82 C77 1.387(3) . ?
C82 C81 1.388(3) . ?
C68 C67 1.503(3) . ?
C73 C66 1.524(3) . ?
C6 C7 1.436(3) . ?
C6 C5 1.385(3) . ?
C6 C1 1.394(3) . ?
C43 C42 1.391(3) . ?
C89 C94 1.411(3) . ?
C89 C90 1.377(3) . ?
C65 C66 1.547(2) . ?
C83 C88 1.407(3) . ?
C83 C84 1.383(3) . ?
C66 C67 1.553(3) . ?
C66 C69 1.516(3) . ?
C57 C58 1.426(3) . ?
C57 C56 1.397(3) . ?
C57 C52 1.384(3) . ?
C94 C93 1.383(3) . ?
C39 C40 1.390(3) . ?
C32 C37 1.414(3) . ?
C32 C33 1.375(3) . ?
C88 C87 1.385(3) . ?
C26 C27 1.383(3) . ?
C96 C101 1.382(3) . ?
C96 C95 1.509(3) . ?
C96 C97 1.376(3) . ?
C77 C78 1.384(3) . ?
C30 C29 1.382(3) . ?
C42 C41 1.383(3) . ?
C5 C4 1.379(3) . ?
C81 C80 1.382(3) . ?
C40 C41 1.375(3) . ?
C37 C36 1.385(3) . ?
C90 C91 1.383(3) . ?
C45 C44 1.508(3) . ?
C45 C50 1.390(3) . ?
C45 C46 1.378(3) . ?
C101 C100 1.386(3) . ?
C1 C2 1.384(3) . ?
C56 C55 1.370(3) . ?
C80 C79 1.371(3) . ?
C93 C92 1.378(4) . ?
C79 C78 1.374(3) . ?
C84 C85 1.383(3) . ?
C52 C53 1.383(3) . ?
C4 C3 1.367(4) . ?
C29 C28 1.365(4) . ?
C50 C49 1.387(4) . ?
C2 C3 1.367(4) . ?
C91 C92 1.366(4) . ?
C46 C47 1.393(4) . ?
C33 C34 1.391(3) . ?
C100 C102 1.490(4) . ?
C100 C99 1.376(4) . ?
C27 C28 1.375(4) . ?
C53 C54 1.367(4) . ?
C87 C86 1.376(4) . ?
C70 C72 1.492(5) . ?
C70 C71 1.476(5) . ?
C36 C35 1.378(4) . ?
C85 C86 1.362(4) . ?
C55 C54 1.374(4) . ?
C49 C48 1.382(5) . ?
C49 C51 1.513(4) . ?
C48 C47 1.365(4) . ?
C19 C20 1.588(7) . ?
C19 C21 1.543(6) . ?
C19 C20A 1.441(8) . ?
C19 C21A 1.520(8) . ?
C74 C76 1.489(5) . ?
C74 C75 1.492(5) . ?
C23 C24 1.533(14) . ?
C23 C25 1.531(13) . ?
C34 C35 1.377(4) . ?
C97 C98 1.383(4) . ?
C99 C98 1.376(5) . ?
O2A C23A 1.474(5) . ?
O2A C22A 1.335(7) . ?
C23A C24A 1.436(7) . ?
C23A C25A 1.447(7) . ?

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
C73 O8 C74 118.91(17) . . ?
C69 O6 C70 117.40(18) . . ?
C89 N3 C63 116.41(14) . . ?
C89 N3 C83 118.79(14) . . ?
C83 N3 C63 113.88(13) . . ?
C38 N1 C12 117.68(14) . . ?
C32 N1 C38 121.14(15) . . ?
C32 N1 C12 120.42(16) . . ?
C18 O4 C19 119.26(18) . . ?
C94 N4 C95 121.12(17) . . ?
C88 N4 C94 120.69(15) . . ?
C88 N4 C95 118.02(17) . . ?
C22 O2 C23 121.7(18) . . ?
C43 N2 C37 120.28(15) . . ?
C43 N2 C44 119.02(18) . . ?
C37 N2 C44 120.67(18) . . ?
C9 C10 C31 122.41(15) . . ?
C11 C10 C9 118.51(16) . . ?
C11 C10 C31 119.04(15) . . ?
C10 C9 C8 121.43(16) . . ?
C17 C9 C10 118.82(15) . . ?
C17 C9 C8 119.73(15) . . ?
C9 C17 C16 128.22(15) . . ?
C13 C17 C9 121.56(15) . . ?
C13 C17 C16 110.15(15) . . ?
N1 C38 C43 118.49(16) . . ?
C39 C38 N1 121.96(16) . . ?
C39 C38 C43 119.49(18) . . ?
C17 C13 C14 111.01(15) . . ?
C12 C13 C17 119.21(16) . . ?
C12 C13 C14 129.78(16) . . ?
C61 C60 C59 121.01(16) . . ?
C68 C60 C59 119.91(16) . . ?
C68 C60 C61 118.55(15) . . ?
C13 C12 N1 121.14(16) . . ?
C11 C12 N1 118.89(15) . . ?
C11 C12 C13 119.85(15) . . ?
C26 C31 C10 119.93(17) . . ?
C30 C31 C10 121.66(16) . . ?
C30 C31 C26 118.38(18) . . ?
C64 C63 N3 119.27(15) . . ?
C64 C63 C62 118.86(15) . . ?
C62 C63 N3 121.74(15) . . ?
C12 C11 C10 121.94(15) . . ?
C58 C59 C60 172.1(2) . . ?
C63 C64 C65 127.96(15) . . ?
C68 C64 C63 120.62(16) . . ?
C68 C64 C65 111.29(15) . . ?
C60 C61 C82 120.95(15) . . ?
C62 C61 C60 119.09(15) . . ?
C62 C61 C82 119.92(16) . . ?
C7 C8 C9 179.24(19) . . ?
C18 C15 C16 108.13(16) . . ?
C18 C15 C14 110.49(15) . . ?
C18 C15 C22A 108.1(3) . . ?
C22 C15 C16 111.4(10) . . ?
C22 C15 C18 112.0(16) . . ?
C22 C15 C14 110(2) . . ?
C14 C15 C16 104.58(14) . . ?
C22A C15 C16 112.8(3) . . ?
C22A C15 C14 112.7(5) . . ?
C77 C82 C61 121.18(17) . . ?
C77 C82 C81 118.18(17) . . ?
C81 C82 C61 120.64(17) . . ?
C60 C68 C67 128.28(15) . . ?
C64 C68 C60 121.04(16) . . ?
C64 C68 C67 110.62(15) . . ?
C17 C16 C15 103.12(14) . . ?
O8 C73 C66 110.07(15) . . ?
O7 C73 O8 124.69(19) . . ?
O7 C73 C66 125.11(19) . . ?
C5 C6 C7 121.27(18) . . ?
C5 C6 C1 118.87(18) . . ?
C1 C6 C7 119.77(17) . . ?
C8 C7 C6 175.0(2) . . ?
N2 C43 C38 118.91(17) . . ?
C42 C43 N2 122.46(17) . . ?
C42 C43 C38 118.57(18) . . ?
C94 C89 N3 120.65(16) . . ?
C90 C89 N3 119.68(16) . . ?
C90 C89 C94 119.64(17) . . ?
C64 C65 C66 102.72(13) . . ?
C88 C83 N3 120.22(16) . . ?
C84 C83 N3 120.45(16) . . ?
C84 C83 C88 119.33(18) . . ?
O4 C18 C15 109.87(16) . . ?
O3 C18 O4 123.9(2) . . ?
O3 C18 C15 126.19(19) . . ?
C73 C66 C65 108.06(15) . . ?
C73 C66 C67 110.82(15) . . ?
C65 C66 C67 104.80(14) . . ?
C69 C66 C73 110.53(16) . . ?
C69 C66 C65 111.93(14) . . ?
C69 C66 C67 110.54(15) . . ?
C68 C67 C66 103.14(14) . . ?
C63 C62 C61 121.61(16) . . ?
C56 C57 C58 119.30(18) . . ?
C52 C57 C58 122.23(19) . . ?
C52 C57 C56 118.44(18) . . ?
N4 C94 C89 119.46(16) . . ?
C93 C94 N4 122.93(17) . . ?
C93 C94 C89 117.61(19) . . ?
C38 C39 C40 120.80(18) . . ?
O1 C22 O2 114.2(17) . . ?
O1 C22 C15 129(2) . . ?
O2 C22 C15 110.6(16) . . ?
C59 C58 C57 173.1(2) . . ?
O6 C69 C66 111.59(16) . . ?
O5 C69 O6 124.27(18) . . ?
O5 C69 C66 124.12(18) . . ?
N1 C32 C37 118.06(18) . . ?
C33 C32 N1 121.93(17) . . ?
C33 C32 C37 119.98(19) . . ?
N4 C88 C83 119.98(17) . . ?
C87 C88 N4 121.97(18) . . ?
C87 C88 C83 118.04(19) . . ?
C13 C14 C15 103.09(14) . . ?
C27 C26 C31 120.4(2) . . ?
C101 C96 C95 122.23(19) . . ?
C97 C96 C101 118.6(2) . . ?
C97 C96 C95 119.2(2) . . ?
C78 C77 C82 120.6(2) . . ?
C29 C30 C31 120.2(2) . . ?
C41 C42 C43 121.39(19) . . ?
C4 C5 C6 120.1(2) . . ?
C80 C81 C82 120.9(2) . . ?
C41 C40 C39 119.9(2) . . ?
N2 C37 C32 118.96(18) . . ?
C36 C37 N2 122.8(2) . . ?
C36 C37 C32 118.1(2) . . ?
C89 C90 C91 121.4(2) . . ?
C50 C45 C44 118.3(2) . . ?
C46 C45 C44 122.92(19) . . ?
C46 C45 C50 118.7(2) . . ?
C96 C101 C100 122.3(2) . . ?
C2 C1 C6 120.1(2) . . ?
C55 C56 C57 120.8(2) . . ?
C79 C80 C81 120.2(2) . . ?
C92 C93 C94 121.9(2) . . ?
C40 C41 C42 119.8(2) . . ?
C80 C79 C78 119.7(2) . . ?
N4 C95 C96 114.35(17) . . ?
C83 C84 C85 121.3(2) . . ?
C53 C52 C57 120.0(2) . . ?
N2 C44 C45 116.33(18) . . ?
C3 C4 C5 120.5(2) . . ?
C28 C29 C30 121.1(2) . . ?
C49 C50 C45 121.6(3) . . ?
C3 C2 C1 120.1(2) . . ?
C92 C91 C90 119.3(2) . . ?
C45 C46 C47 120.2(2) . . ?
C32 C33 C34 120.8(2) . . ?
C101 C100 C102 121.6(2) . . ?
C99 C100 C101 117.8(3) . . ?
C99 C100 C102 120.5(3) . . ?
C28 C27 C26 120.5(2) . . ?
C2 C3 C4 120.3(2) . . ?
C91 C92 C93 120.1(2) . . ?
C79 C78 C77 120.4(2) . . ?
C54 C53 C52 120.8(2) . . ?
C86 C87 C88 121.6(2) . . ?
C29 C28 C27 119.4(2) . . ?
O6 C70 C72 106.0(2) . . ?
O6 C70 C71 109.3(2) . . ?
C71 C70 C72 115.0(3) . . ?
C35 C36 C37 121.4(2) . . ?
C86 C85 C84 119.4(2) . . ?
C56 C55 C54 120.3(2) . . ?
C50 C49 C51 120.3(3) . . ?
C48 C49 C50 118.2(2) . . ?
C48 C49 C51 121.4(3) . . ?
C47 C48 C49 121.2(3) . . ?
C48 C47 C46 120.1(3) . . ?
O4 C19 C20 110.6(3) . . ?
O4 C19 C21 105.7(3) . . ?
O4 C19 C21A 104.6(3) . . ?
C21 C19 C20 108.4(4) . . ?
C20A C19 O4 107.9(4) . . ?
C20A C19 C21A 118.9(5) . . ?
O8 C74 C76 109.2(3) . . ?
O8 C74 C75 105.2(2) . . ?
C76 C74 C75 114.8(3) . . ?
O2 C23 C24 95.6(14) . . ?
O2 C23 C25 119.6(17) . . ?
C25 C23 C24 106.4(15) . . ?
C35 C34 C33 119.4(3) . . ?
C85 C86 C87 120.3(2) . . ?
C53 C54 C55 119.7(2) . . ?
C34 C35 C36 120.3(2) . . ?
C96 C97 C98 120.1(3) . . ?
C98 C99 C100 120.9(3) . . ?
C99 C98 C97 120.3(3) . . ?
C22A O2A C23A 114.8(4) . . ?
C24A C23A O2A 111.6(5) . . ?
C24A C23A C25A 113.9(4) . . ?
C25A C23A O2A 104.9(5) . . ?
O1 C22A C15 124.6(5) . . ?
O1 C22A O2A 125.3(4) . . ?
O2A C22A C15 109.8(5) . . ?

_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_cu_20250408c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2493655'
loop_
_audit_author_name
_audit_author_address
Yajuan
;Anhui Normal University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H38 N2 O5'
_chemical_formula_sum            'C44 H38 N2 O5'
_chemical_formula_weight         674.76
_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      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                   8.6001(7)
_cell_length_b                   10.2098(10)
_cell_length_c                   21.2354(16)
_cell_angle_alpha                97.638(6)
_cell_angle_beta                 98.178(6)
_cell_angle_gamma                92.959(6)
_cell_volume                     1824.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      61.818
_cell_measurement_theta_min      4.250
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3889
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1260 before and 0.0820 after correction. The Ratio of minimum to maximum transmission is 0.5164. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_unetI/netI     0.2162
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21008
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.536
_diffrn_reflns_theta_min         4.250
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2696
_reflns_number_total             6654
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6654
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.2303
_refine_ls_R_factor_gt           0.1427
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.005
_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          0.3905
_refine_ls_wR_factor_ref         0.4700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-C25 = C27-C25
 1.54 with sigma of 0.001
 C6-C1 \\sim C6-C1A \\sim C2-C1 \\sim C2A-C1A \\sim C6-C5 \\sim C6-C5A \\sim
C5-C4 \\sim C5A-C4A \\sim C4-C3 ~
 C3-C2 \\sim C4A-C3A \\sim C3A-C2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C4 \\sim C1 \\sim C2 \\sim C3 \\sim C5A \\sim C4A \\sim C1A \\sim C2A
\\sim C3A \\sim C6: within 2A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 2A
O2 \\sim O1 \\sim C24 \\sim C25 \\sim C27 \\sim C26: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
O3 \\sim O4 \\sim C28 \\sim C29 \\sim C31 \\sim C30: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C6, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C6, C1A, C2A, C3A, C4A, C5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=
 Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C4)=Sof(H4)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=
 Sof(H3)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C32(H32), C25(H25), C29(H29)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B)
6.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C33(H33), C34(H34), C38(H38), C40(H40), C39(H39), C20(H20),
 C19(H19), C23(H23), C22(H22), C21(H21), C5(H5), C4(H4), C1(H1), C2(H2), C3(H3),
  C4A(H4A), C5A(H5A), C1A(H1A), C2A(H2A), C3A(H3A)
6.d Fitted hexagon refined as free rotating group:
 C20(C19,C18,C23,C22,C21), C4A(C5A,C6,C1A,C2A,C3A)
6.e Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C31(H31A,H31B,
 H31C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.8889(5) 0.3866(5) 0.6914(2) 0.0894(14) Uani 1 1 d . . . . .
N1 N 0.7563(6) 0.4133(5) 0.5615(2) 0.0783(14) Uani 1 1 d . . . . .
N2 N 0.5312(6) 0.2054(5) 0.4964(2) 0.0795(14) Uani 1 1 d . . . . .
O2 O 0.7146(10) 0.6518(8) 0.9185(3) 0.1502(18) Uani 1 1 d . U . . .
O3 O 0.4926(9) 0.6567(7) 0.7770(3) 0.1340(16) Uani 1 1 d . U . . .
O4 O 0.3772(9) 0.6202(8) 0.8609(3) 0.1398(15) Uani 1 1 d . U . . .
C17 C 0.4771(7) 0.2841(7) 0.7691(3) 0.0790(17) Uani 1 1 d . . . . .
C43 C 0.6080(7) 0.2052(6) 0.5537(3) 0.0747(16) Uani 1 1 d . . . . .
C13 C 0.6100(7) 0.3300(7) 0.7443(3) 0.0804(18) Uani 1 1 d . . . . .
C11 C 0.5381(7) 0.1566(7) 0.6545(3) 0.0755(16) Uani 1 1 d . . . . .
C36 C 0.7191(7) 0.3077(7) 0.5863(3) 0.0752(16) Uani 1 1 d . . . . .
C12 C 0.6416(7) 0.2599(7) 0.6878(3) 0.0791(17) Uani 1 1 d . . . . .
C9 C 0.3747(7) 0.1802(7) 0.7379(3) 0.0782(17) Uani 1 1 d . . . . .
C37 C 0.6801(8) 0.4182(7) 0.5001(3) 0.0822(17) Uani 1 1 d . . . . .
C32 C 0.5919(7) 0.0914(6) 0.5929(3) 0.0757(16) Uani 1 1 d . . . . .
H32 H 0.519663 0.017435 0.569994 0.091 Uiso 1 1 calc R U . . .
C10 C 0.4032(7) 0.1135(6) 0.6783(3) 0.0747(16) Uani 1 1 d . . . . .
C42 C 0.5665(8) 0.3170(7) 0.4688(3) 0.0805(17) Uani 1 1 d . . . . .
C35 C 0.7850(7) 0.2845(7) 0.6540(3) 0.0777(17) Uani 1 1 d . . . . .
C14 C 0.6946(9) 0.4440(8) 0.7893(3) 0.093(2) Uani 1 1 d . . . . .
H14A H 0.718103 0.516716 0.766278 0.112 Uiso 1 1 calc R U . . .
H14B H 0.792578 0.418012 0.811222 0.112 Uiso 1 1 calc R U . . .
O1 O 0.7162(10) 0.4471(9) 0.9407(3) 0.1566(19) Uani 1 1 d . U . . .
C8 C 0.2374(8) 0.1436(7) 0.7647(3) 0.0860(19) Uani 1 1 d . . . . .
C41 C 0.4878(9) 0.3287(8) 0.4065(3) 0.095(2) Uani 1 1 d . . . . .
H41 H 0.411159 0.263536 0.385846 0.113 Uiso 1 1 calc R U . . .
C33 C 0.7554(8) 0.0520(8) 0.6119(3) 0.0860(18) Uani 1 1 d . . . . .
H33 H 0.784122 -0.033949 0.601822 0.103 Uiso 1 1 calc R U . . .
C34 C 0.8565(8) 0.1487(7) 0.6442(3) 0.0899(19) Uani 1 1 d . . . . .
H34 H 0.960590 0.135957 0.659592 0.108 Uiso 1 1 calc R U . . .
C7 C 0.1196(8) 0.1163(8) 0.7856(3) 0.093(2) Uani 1 1 d . . . . .
C16 C 0.4709(9) 0.3584(8) 0.8351(3) 0.099(2) Uani 1 1 d . . . . .
H16A H 0.508930 0.306424 0.868363 0.119 Uiso 1 1 calc R U . . .
H16B H 0.364396 0.380521 0.839648 0.119 Uiso 1 1 calc R U . . .
C38 C 0.7108(8) 0.5254(8) 0.4674(4) 0.0897(19) Uani 1 1 d . . . . .
H38 H 0.783324 0.594352 0.487389 0.108 Uiso 1 1 calc R U . . .
C44 C 1.0365(8) 0.4092(9) 0.6694(4) 0.106(3) Uani 1 1 d . . . . .
H44A H 1.018769 0.411160 0.623882 0.158 Uiso 1 1 calc R U . . .
H44B H 1.102669 0.339143 0.678657 0.158 Uiso 1 1 calc R U . . .
H44C H 1.086967 0.492388 0.690936 0.158 Uiso 1 1 calc R U . . .
C15 C 0.5813(10) 0.4860(8) 0.8386(3) 0.100(3) Uani 1 1 d . . . . .
C28 C 0.4825(14) 0.5984(12) 0.8199(5) 0.1370(15) Uani 1 1 d . U . . .
C40 C 0.5226(10) 0.4318(9) 0.3775(4) 0.103(2) Uani 1 1 d . . . . .
H40 H 0.470287 0.438363 0.336687 0.124 Uiso 1 1 calc R U . . .
C39 C 0.6368(10) 0.5293(9) 0.4079(4) 0.100(2) Uani 1 1 d . . . . .
H39 H 0.662604 0.599195 0.386503 0.120 Uiso 1 1 calc R U . . .
C24 C 0.6743(16) 0.5210(13) 0.9038(4) 0.1504(18) Uani 1 1 d . U . . .
C20 C 0.1708(7) -0.2167(4) 0.6465(3) 0.115(3) Uani 1 1 d G . . . .
H20 H 0.156387 -0.289411 0.667733 0.139 Uiso 1 1 calc R U . . .
C19 C 0.2737(6) -0.1096(5) 0.6761(2) 0.102(2) Uani 1 1 d G . . . .
H19 H 0.328061 -0.110682 0.717130 0.123 Uiso 1 1 calc R U . . .
C18 C 0.2953(5) -0.0010(4) 0.64438(19) 0.0795(17) Uani 1 1 d G . . . .
C23 C 0.2140(6) 0.0006(5) 0.5831(2) 0.092(2) Uani 1 1 d G . . . .
H23 H 0.228450 0.073324 0.561839 0.110 Uiso 1 1 calc R U . . .
C22 C 0.1111(5) -0.1065(6) 0.5535(2) 0.119(3) Uani 1 1 d G . . . .
H22 H 0.056775 -0.105403 0.512441 0.143 Uiso 1 1 calc R U . . .
C21 C 0.0896(6) -0.2151(5) 0.5852(3) 0.123(4) Uani 1 1 d G . . . .
H21 H 0.020742 -0.286772 0.565387 0.148 Uiso 1 1 calc R U . . .
C25 C 0.8010(11) 0.7005(9) 0.9820(4) 0.1515(18) Uani 1 1 d D U . . .
H25 H 0.878888 0.640554 0.997137 0.182 Uiso 1 1 calc R U . . .
C5 C -0.134(2) -0.033(2) 0.7787(10) 0.1197(14) Uani 0.415(12) 1 d D U P A 1
H5 H -0.113078 -0.094434 0.745013 0.144 Uiso 0.415(12) 1 calc R U P A 1
C4 C -0.273(2) -0.046(2) 0.8046(11) 0.1197(14) Uani 0.415(12) 1 d D U P A 1
H4 H -0.343238 -0.119704 0.788953 0.144 Uiso 0.415(12) 1 calc R U P A 1
C1 C -0.067(2) 0.1656(19) 0.8539(10) 0.1197(14) Uani 0.415(12) 1 d D U P A 1
H1 H 0.006971 0.234619 0.872641 0.144 Uiso 0.415(12) 1 calc R U P A 1
C2 C -0.213(2) 0.158(2) 0.8766(10) 0.1199(14) Uani 0.415(12) 1 d D U P A 1
H2 H -0.241191 0.225541 0.906027 0.144 Uiso 0.415(12) 1 calc R U P A 1
C3 C -0.311(2) 0.047(2) 0.8530(11) 0.1199(14) Uani 0.415(12) 1 d D U P A 1
H3 H -0.404554 0.033535 0.869575 0.144 Uiso 0.415(12) 1 calc R U P A 1
C27 C 0.8750(15) 0.8376(10) 0.9753(4) 0.154(2) Uani 1 1 d D U . . .
H27A H 0.964399 0.826784 0.953162 0.231 Uiso 1 1 calc R U . . .
H27B H 0.908031 0.887045 1.017180 0.231 Uiso 1 1 calc R U . . .
H27C H 0.798621 0.884452 0.951276 0.231 Uiso 1 1 calc R U . . .
C29 C 0.2553(14) 0.7254(12) 0.8453(5) 0.1435(15) Uani 1 1 d . U . . .
H29 H 0.264364 0.760006 0.804989 0.172 Uiso 1 1 calc R U . . .
C26 C 0.6766(11) 0.7267(12) 1.0267(4) 0.157(2) Uani 1 1 d D U . . .
H26A H 0.621843 0.802451 1.016443 0.235 Uiso 1 1 calc R U . . .
H26B H 0.727601 0.743269 1.070573 0.235 Uiso 1 1 calc R U . . .
H26C H 0.602953 0.650652 1.021109 0.235 Uiso 1 1 calc R U . . .
C31 C 0.0997(14) 0.6442(12) 0.8437(5) 0.1490(18) Uani 1 1 d . U . . .
H31A H 0.117125 0.551541 0.838162 0.224 Uiso 1 1 calc R U . . .
H31B H 0.024777 0.662803 0.808548 0.224 Uiso 1 1 calc R U . . .
H31C H 0.059655 0.667410 0.883336 0.224 Uiso 1 1 calc R U . . .
C30 C 0.2891(15) 0.8317(13) 0.9046(5) 0.1502(18) Uani 1 1 d . U . . .
H30A H 0.193588 0.871882 0.911826 0.225 Uiso 1 1 calc R U . . .
H30B H 0.365545 0.898102 0.897602 0.225 Uiso 1 1 calc R U . . .
H30C H 0.329501 0.791710 0.941415 0.225 Uiso 1 1 calc R U . . .
C4A C -0.2427(11) -0.0939(10) 0.7783(6) 0.1198(14) Uani 0.585(12) 1 d DG U P A
2
H4A H -0.289175 -0.172686 0.754365 0.144 Uiso 0.585(12) 1 calc R U P A 2
C5A C -0.0960(10) -0.0447(8) 0.7680(4) 0.1196(14) Uani 0.585(12) 1 d DG U P A 2
H5A H -0.044324 -0.090626 0.737321 0.144 Uiso 0.585(12) 1 calc R U P A 2
C6 C -0.0264(7) 0.0730(8) 0.8037(4) 0.1195(14) Uani 1 1 d DG U . . .
C1A C -0.1036(11) 0.1416(9) 0.8496(4) 0.1197(14) Uani 0.585(12) 1 d DG U P A 2
H1A H -0.057114 0.220395 0.873532 0.144 Uiso 0.585(12) 1 calc R U P A 2
C2A C -0.2503(11) 0.0924(13) 0.8599(6) 0.1198(14) Uani 0.585(12) 1 d DG U P A 2
H2A H -0.301965 0.138337 0.890577 0.144 Uiso 0.585(12) 1 calc R U P A 2
C3A C -0.3198(8) -0.0253(14) 0.8242(6) 0.1199(14) Uani 0.585(12) 1 d DG U P A 2
H3A H -0.417997 -0.058202 0.830995 0.144 Uiso 0.585(12) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C35 1.413(7) . ?
O5 C44 1.432(7) . ?
N1 C36 1.305(8) . ?
N1 C37 1.383(9) . ?
N2 C43 1.300(8) . ?
N2 C42 1.388(8) . ?
O2 C24 1.346(14) . ?
O2 C25 1.455(11) . ?
O3 C28 1.163(12) . ?
O4 C28 1.350(11) . ?
O4 C29 1.573(14) . ?
C17 C13 1.409(7) . ?
C17 C9 1.374(9) . ?
C17 C16 1.511(8) . ?
C43 C36 1.415(9) . ?
C43 C32 1.528(9) . ?
C13 C12 1.382(9) . ?
C13 C14 1.489(9) . ?
C11 C12 1.389(9) . ?
C11 C32 1.530(8) . ?
C11 C10 1.404(7) . ?
C36 C35 1.523(9) . ?
C12 C35 1.538(7) . ?
C9 C10 1.415(8) . ?
C9 C8 1.435(8) . ?
C37 C42 1.411(9) . ?
C37 C38 1.404(9) . ?
C32 H32 0.9800 . ?
C32 C33 1.498(10) . ?
C10 C18 1.490(6) . ?
C42 C41 1.419(10) . ?
C35 C34 1.547(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.562(10) . ?
O1 C24 1.191(15) . ?
C8 C7 1.196(8) . ?
C41 H41 0.9300 . ?
C41 C40 1.331(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.328(10) . ?
C34 H34 0.9300 . ?
C7 C6 1.431(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.558(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.338(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C15 C28 1.524(15) . ?
C15 C24 1.486(13) . ?
C40 H40 0.9300 . ?
C40 C39 1.386(12) . ?
C39 H39 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C20 C21 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C25 H25 0.9800 . ?
C25 C27 1.5396(11) . ?
C25 C26 1.5397(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.401(13) . ?
C5 C6 1.380(13) . ?
C4 H4 0.9300 . ?
C4 C3 1.390(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.411(13) . ?
C1 C6 1.421(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(14) . ?
C3 H3 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29 0.9800 . ?
C29 C31 1.531(14) . ?
C29 C30 1.532(16) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C4A C3A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C6 1.3900 . ?
C6 C1A 1.3900 . ?
C1A H1A 0.9300 . ?
C1A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?

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
C35 O5 C44 115.9(5) . . ?
C36 N1 C37 115.1(5) . . ?
C43 N2 C42 114.0(5) . . ?
C24 O2 C25 118.1(8) . . ?
C28 O4 C29 116.1(8) . . ?
C13 C17 C16 110.7(5) . . ?
C9 C17 C13 123.3(5) . . ?
C9 C17 C16 126.0(5) . . ?
N2 C43 C36 124.3(6) . . ?
N2 C43 C32 123.5(5) . . ?
C36 C43 C32 112.2(6) . . ?
C17 C13 C14 109.7(5) . . ?
C12 C13 C17 116.9(5) . . ?
C12 C13 C14 133.2(5) . . ?
C12 C11 C32 113.4(5) . . ?
C12 C11 C10 122.0(5) . . ?
C10 C11 C32 124.5(5) . . ?
N1 C36 C43 123.3(6) . . ?
N1 C36 C35 123.7(5) . . ?
C43 C36 C35 113.0(5) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 C35 126.6(5) . . ?
C11 C12 C35 112.5(5) . . ?
C17 C9 C10 119.4(5) . . ?
C17 C9 C8 120.0(5) . . ?
C10 C9 C8 120.6(5) . . ?
N1 C37 C42 121.0(6) . . ?
N1 C37 C38 121.0(6) . . ?
C38 C37 C42 117.9(7) . . ?
C43 C32 C11 104.0(5) . . ?
C43 C32 H32 113.2 . . ?
C11 C32 H32 113.2 . . ?
C33 C32 C43 106.2(5) . . ?
C33 C32 C11 106.4(5) . . ?
C33 C32 H32 113.2 . . ?
C11 C10 C9 117.4(5) . . ?
C11 C10 C18 122.4(5) . . ?
C9 C10 C18 120.2(4) . . ?
N2 C42 C37 122.2(6) . . ?
N2 C42 C41 118.9(6) . . ?
C37 C42 C41 118.9(6) . . ?
O5 C35 C36 116.5(5) . . ?
O5 C35 C12 109.9(5) . . ?
O5 C35 C34 114.2(6) . . ?
C36 C35 C12 106.1(5) . . ?
C36 C35 C34 104.2(5) . . ?
C12 C35 C34 104.9(5) . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
C13 C14 C15 106.0(5) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
C7 C8 C9 177.4(9) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.7(7) . . ?
C40 C41 H41 119.6 . . ?
C32 C33 H33 122.4 . . ?
C34 C33 C32 115.2(7) . . ?
C34 C33 H33 122.4 . . ?
C35 C34 H34 123.1 . . ?
C33 C34 C35 113.7(6) . . ?
C33 C34 H34 123.1 . . ?
C8 C7 C6 173.3(8) . . ?
C17 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C17 C16 C15 104.0(5) . . ?
H16A C16 H16B 109.0 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(7) . . ?
C39 C38 H38 119.7 . . ?
O5 C44 H44A 109.5 . . ?
O5 C44 H44B 109.5 . . ?
O5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C16 C15 C14 103.3(6) . . ?
C28 C15 C14 112.6(6) . . ?
C28 C15 C16 109.2(8) . . ?
C24 C15 C14 109.3(8) . . ?
C24 C15 C16 110.7(7) . . ?
C24 C15 C28 111.5(9) . . ?
O3 C28 O4 124.2(12) . . ?
O3 C28 C15 126.6(9) . . ?
O4 C28 C15 109.2(8) . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.0(8) . . ?
C39 C40 H40 120.0 . . ?
C38 C39 C40 121.6(7) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
O2 C24 C15 112.4(10) . . ?
O1 C24 O2 120.4(9) . . ?
O1 C24 C15 127.2(11) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 C10 118.5(4) . . ?
C23 C18 C10 121.5(4) . . ?
C23 C18 C19 120.0 . . ?
C18 C23 H23 120.0 . . ?
C18 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
O2 C25 H25 113.1 . . ?
O2 C25 C27 104.4(7) . . ?
O2 C25 C26 106.4(7) . . ?
C27 C25 H25 113.1 . . ?
C27 C25 C26 106.0(8) . . ?
C26 C25 H25 113.1 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.1(15) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 C5 122.2(16) . . ?
C3 C4 H4 118.9 . . ?
C2 C1 H1 118.3 . . ?
C2 C1 C6 123.4(15) . . ?
C6 C1 H1 118.3 . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.5(17) . . ?
C3 C2 H2 121.8 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.7(15) . . ?
C2 C3 H3 119.6 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C29 H29 113.4 . . ?
C31 C29 O4 100.9(9) . . ?
C31 C29 H29 113.4 . . ?
C31 C29 C30 111.5(8) . . ?
C30 C29 O4 103.3(10) . . ?
C30 C29 H29 113.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6 120.0 . . ?
C6 C5A H5A 120.0 . . ?
C5 C6 C7 131.8(9) . . ?
C5 C6 C1 117.7(10) . . ?
C1 C6 C7 110.3(8) . . ?
C5A C6 C7 114.1(6) . . ?
C1A C6 C7 125.8(6) . . ?
C1A C6 C5A 120.0 . . ?
C6 C1A H1A 120.0 . . ?
C6 C1A C2A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?

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
O5 C35 C34 C33 176.7(5) . . . . ?
N1 C36 C35 O5 1.6(9) . . . . ?
N1 C36 C35 C12 124.4(6) . . . . ?
N1 C36 C35 C34 -125.2(6) . . . . ?
N1 C37 C42 N2 -3.3(9) . . . . ?
N1 C37 C42 C41 177.9(6) . . . . ?
N1 C37 C38 C39 179.9(6) . . . . ?
N2 C43 C36 N1 -0.4(10) . . . . ?
N2 C43 C36 C35 177.2(5) . . . . ?
N2 C43 C32 C11 -121.8(6) . . . . ?
N2 C43 C32 C33 126.2(6) . . . . ?
N2 C42 C41 C40 -177.5(7) . . . . ?
C17 C13 C12 C11 5.7(11) . . . . ?
C17 C13 C12 C35 -175.6(7) . . . . ?
C17 C13 C14 C15 -12.0(9) . . . . ?
C17 C9 C10 C11 1.0(11) . . . . ?
C17 C9 C10 C18 178.9(6) . . . . ?
C17 C16 C15 C14 -24.4(9) . . . . ?
C17 C16 C15 C28 95.6(8) . . . . ?
C17 C16 C15 C24 -141.3(9) . . . . ?
C43 N2 C42 C37 2.1(9) . . . . ?
C43 N2 C42 C41 -179.1(6) . . . . ?
C43 C36 C35 O5 -175.9(5) . . . . ?
C43 C36 C35 C12 -53.2(7) . . . . ?
C43 C36 C35 C34 57.3(6) . . . . ?
C43 C32 C33 C34 56.6(7) . . . . ?
C13 C17 C9 C10 0.9(12) . . . . ?
C13 C17 C9 C8 -176.8(7) . . . . ?
C13 C17 C16 C15 18.6(10) . . . . ?
C13 C12 C35 O5 3.6(11) . . . . ?
C13 C12 C35 C36 -123.2(8) . . . . ?
C13 C12 C35 C34 126.9(8) . . . . ?
C13 C14 C15 C16 22.6(9) . . . . ?
C13 C14 C15 C28 -95.1(8) . . . . ?
C13 C14 C15 C24 140.4(8) . . . . ?
C11 C12 C35 O5 -177.6(6) . . . . ?
C11 C12 C35 C36 55.6(8) . . . . ?
C11 C12 C35 C34 -54.3(8) . . . . ?
C11 C32 C33 C34 -53.8(7) . . . . ?
C11 C10 C18 C19 119.6(6) . . . . ?
C11 C10 C18 C23 -62.1(8) . . . . ?
C36 N1 C37 C42 2.4(8) . . . . ?
C36 N1 C37 C38 -179.1(6) . . . . ?
C36 C43 C32 C11 59.9(6) . . . . ?
C36 C43 C32 C33 -52.1(6) . . . . ?
C36 C35 C34 C33 -55.1(6) . . . . ?
C12 C13 C14 C15 172.5(9) . . . . ?
C12 C11 C32 C43 -58.0(8) . . . . ?
C12 C11 C32 C33 53.9(8) . . . . ?
C12 C11 C10 C9 0.5(11) . . . . ?
C12 C11 C10 C18 -177.3(6) . . . . ?
C12 C35 C34 C33 56.2(7) . . . . ?
C9 C17 C13 C12 -4.3(12) . . . . ?
C9 C17 C13 C14 179.4(7) . . . . ?
C9 C17 C16 C15 -165.2(8) . . . . ?
C9 C10 C18 C19 -58.2(7) . . . . ?
C9 C10 C18 C23 120.2(6) . . . . ?
C37 N1 C36 C43 -0.7(8) . . . . ?
C37 N1 C36 C35 -178.0(5) . . . . ?
C37 C42 C41 C40 1.3(10) . . . . ?
C37 C38 C39 C40 3.0(11) . . . . ?
C32 C43 C36 N1 177.9(5) . . . . ?
C32 C43 C36 C35 -4.6(7) . . . . ?
C32 C11 C12 C13 179.5(7) . . . . ?
C32 C11 C12 C35 0.6(9) . . . . ?
C32 C11 C10 C9 176.6(7) . . . . ?
C32 C11 C10 C18 -1.2(11) . . . . ?
C32 C33 C34 C35 -1.7(8) . . . . ?
C10 C11 C12 C13 -4.1(12) . . . . ?
C10 C11 C12 C35 177.0(7) . . . . ?
C10 C11 C32 C43 125.7(7) . . . . ?
C10 C11 C32 C33 -122.4(7) . . . . ?
C10 C18 C23 C22 -178.3(4) . . . . ?
C42 N2 C43 C36 -0.3(9) . . . . ?
C42 N2 C43 C32 -178.4(5) . . . . ?
C42 C37 C38 C39 -1.5(10) . . . . ?
C42 C41 C40 C39 0.0(12) . . . . ?
C14 C13 C12 C11 -179.0(8) . . . . ?
C14 C13 C12 C35 -0.3(15) . . . . ?
C14 C15 C28 O3 -5.2(15) . . . . ?
C14 C15 C28 O4 174.0(7) . . . . ?
C14 C15 C24 O2 94.5(11) . . . . ?
C14 C15 C24 O1 -83.6(14) . . . . ?
C8 C9 C10 C11 178.7(7) . . . . ?
C8 C9 C10 C18 -3.5(11) . . . . ?
C41 C40 C39 C38 -2.2(12) . . . . ?
C7 C6 C1A C2A 175.8(9) . . . . ?
C16 C17 C13 C12 172.1(7) . . . . ?
C16 C17 C13 C14 -4.2(10) . . . . ?
C16 C17 C9 C10 -174.9(8) . . . . ?
C16 C17 C9 C8 7.4(12) . . . . ?
C16 C15 C28 O3 -119.3(12) . . . . ?
C16 C15 C28 O4 59.9(10) . . . . ?
C16 C15 C24 O2 -152.4(9) . . . . ?
C16 C15 C24 O1 29.6(17) . . . . ?
C38 C37 C42 N2 178.2(6) . . . . ?
C38 C37 C42 C41 -0.6(9) . . . . ?
C44 O5 C35 C36 -66.4(8) . . . . ?
C44 O5 C35 C12 172.8(6) . . . . ?
C44 O5 C35 C34 55.2(8) . . . . ?
C28 O4 C29 C31 125.6(9) . . . . ?
C28 O4 C29 C30 -119.0(9) . . . . ?
C28 C15 C24 O2 -30.6(12) . . . . ?
C28 C15 C24 O1 151.3(13) . . . . ?
C24 O2 C25 C27 161.5(10) . . . . ?
C24 O2 C25 C26 -86.6(12) . . . . ?
C24 C15 C28 O3 118.1(13) . . . . ?
C24 C15 C28 O4 -62.8(10) . . . . ?
C20 C19 C18 C10 178.4(4) . . . . ?
C20 C19 C18 C23 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C18 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C25 O2 C24 O1 -4.1(18) . . . . ?
C25 O2 C24 C15 177.7(8) . . . . ?
C5 C4 C3 C2 1(4) . . . . ?
C4 C5 C6 C7 -176.2(15) . . . . ?
C4 C5 C6 C1 -2(3) . . . . ?
C1 C2 C3 C4 -6(4) . . . . ?
C2 C1 C6 C7 172.2(18) . . . . ?
C2 C1 C6 C5 -3(3) . . . . ?
C29 O4 C28 O3 4.2(16) . . . . ?
C29 O4 C28 C15 -175.0(8) . . . . ?
C4A C5A C6 C7 -176.3(8) . . . . ?
C4A C5A C6 C1A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C5A C6 C1A C2A 0.0 . . . . ?
C6 C5 C4 C3 3(4) . . . . ?
C6 C1 C2 C3 7(3) . . . . ?
C6 C1A C2A C3A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C3A C4A C5A C6 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT084_cu_20250408c_0m_a   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: We made several attempts to obtain better quality 
data set for this compound, however, due to bad quality of the 
crystals the weighted R factor value could not be lowered.
;
_vrf_PLAT340_cu_20250408c_0m_a   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01007 Ang.
RESPONSE: These alerts are generated because there is a 
large amount of disorder in the structure. 
;
# end Validation Reply Form

####################################################################### 
# 
# 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_cu_20250421x_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2493651'
loop_
_audit_author_name
_audit_author_address
Yajuan
;Anhui Normal University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C52 H48 N2 O4)'
_chemical_formula_sum            'C104 H96 N4 O8'
_chemical_formula_weight         1529.84
_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      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                   12.4510(3)
_cell_length_b                   13.0800(3)
_cell_length_c                   27.5697(6)
_cell_angle_alpha                84.7720(10)
_cell_angle_beta                 88.0100(10)
_cell_angle_gamma                73.9620(10)
_cell_volume                     4297.06(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9100
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      67.737
_cell_measurement_theta_min      3.220
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.7720.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            76448
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.314
_diffrn_reflns_theta_min         1.609
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10922
_reflns_number_total             15733
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         15733
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²+0.0846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H96B-H88
 2 with sigma of 0.001
 C24A-C23 \\sim C24-C23 \\sim C25-C23 \\sim C25A-C23
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C25 \\sim C24A \\sim C25A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C72 \\sim C71 \\sim C73: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
3. Rigid body (RIGU) restrains
 C23, C25, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C23, C25A, C24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=
 Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C75(H75), C71(H71), C19(H19), C23(H23), C23(H23A)
5.b Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C68(H68A,H68B), C14(H14A,H14B), C16(H16A,H16B), C96(H96A,
 H96B), C44(H44A,H44B)
5.c Me refined with riding coordinates:
 C104(H10A,H10B,H10C)
5.d Aromatic/amide H refined with riding coordinates:
 C63(H63), C11(H11), C98(H98), C78(H78), C33(H33), C82(H82), C91(H91),
 C81(H81), C27(H27), C102(H102), C53(H53), C85(H85), C31(H31), C34(H34),
 C36(H36), C80(H80), C88(H88), C1(H1), C79(H79), C46(H46), C54(H54), C94(H94),
 C57(H57), C42(H42), C100(H100), C5(H5), C50(H50), C35(H35), C30(H30), C28(H28),
  C48(H48), C92(H92), C29(H29), C86(H86), C87(H87), C3(H3), C39(H39), C2(H2),
 C93(H93), C4(H4), C55(H55), C41(H41), C40(H40), C56(H56)
5.e Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C77(H77A,H77B,H77C), C73(H73A,H73B,
 H73C), C76(H76A,H76B,H76C), C103(H10D,H10E,H10F), C21(H21A,H21B,H21C),
 C20(H20A,H20B,H20C), C72(H72A,H72B,H72C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F)
;
_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
O4 O 0.10154(13) 0.44022(10) 0.11822(5) 0.0637(3) Uani 1 1 d . . . . .
O2 O -0.04789(11) 0.31934(13) 0.16344(5) 0.0682(4) Uani 1 1 d . . . . .
O3 O 0.12172(14) 0.32006(13) 0.06296(5) 0.0718(4) Uani 1 1 d . . . . .
N3 N 0.45675(14) 0.67083(13) 0.34241(5) 0.0566(4) Uani 1 1 d . . . . .
N1 N 0.50358(12) 0.24236(11) 0.15449(6) 0.0516(3) Uani 1 1 d . . . . .
O7 O 0.49103(16) 0.68182(13) 0.57782(5) 0.0801(5) Uani 1 1 d . . . . .
N2 N 0.48605(14) 0.43500(12) 0.19563(6) 0.0572(4) Uani 1 1 d . . . . .
O6 O 0.23609(18) 0.83002(15) 0.54198(6) 0.0906(5) Uani 1 1 d . . . . .
O8 O 0.49225(19) 0.83030(14) 0.53223(6) 0.0963(6) Uani 1 1 d . . . . .
N4 N 0.57141(16) 0.74361(15) 0.26594(6) 0.0657(4) Uani 1 1 d . . . . .
O1 O 0.06112(16) 0.27114(18) 0.22842(6) 0.0932(5) Uani 1 1 d . . . . .
C61 C 0.35162(15) 0.02127(13) 0.10180(6) 0.0470(4) Uani 1 1 d . . . . .
O5 O 0.24603(18) 0.86650(16) 0.46220(6) 0.0973(6) Uani 1 1 d . . . . .
C65 C 0.34107(14) 0.17596(13) 0.14614(6) 0.0463(4) Uani 1 1 d . . . . .
C67 C 0.14502(14) 0.26094(13) 0.14872(6) 0.0471(4) Uani 1 1 d . . . . .
C9 C 0.28346(15) 0.51905(14) 0.44840(6) 0.0500(4) Uani 1 1 d . . . . .
C62 C 0.46883(15) 0.00265(13) 0.09833(6) 0.0484(4) Uani 1 1 d . . . . .
C64 C 0.45469(15) 0.16196(13) 0.13986(7) 0.0491(4) Uani 1 1 d . . . . .
C60 C 0.29550(15) -0.03924(14) 0.07629(6) 0.0506(4) Uani 1 1 d . . . . .
C32 C 0.56612(16) 0.61063(15) 0.33191(6) 0.0514(4) Uani 1 1 d . . . . .
C69 C 0.28928(14) 0.10809(13) 0.12637(6) 0.0471(4) Uani 1 1 d . . . . .
C74 C 0.12027(15) 0.34195(15) 0.10449(7) 0.0514(4) Uani 1 1 d . . . . .
C84 C 0.52240(14) 0.24233(14) 0.20478(7) 0.0505(4) Uani 1 1 d . . . . .
C83 C 0.54036(15) -0.08956(14) 0.07394(6) 0.0495(4) Uani 1 1 d . . . . .
C63 C 0.51826(15) 0.07449(14) 0.11694(7) 0.0517(4) Uani 1 1 d . . . . .
H63 H 0.595152 0.063527 0.113930 0.062 Uiso 1 1 calc R . . . .
C17 C 0.34120(16) 0.59001(14) 0.46162(6) 0.0512(4) Uani 1 1 d . . . . .
C10 C 0.27804(15) 0.50434(14) 0.39862(6) 0.0509(4) Uani 1 1 d . . . . .
C13 C 0.39574(16) 0.64319(14) 0.42753(6) 0.0517(4) Uani 1 1 d . . . . .
C95 C 0.46616(16) 0.43632(15) 0.14592(7) 0.0537(4) Uani 1 1 d . . . . .
C70 C 0.04998(16) 0.28487(15) 0.18540(7) 0.0544(4) Uani 1 1 d . . . . .
C58 C 0.20771(16) -0.14173(14) 0.01821(7) 0.0523(4) Uani 1 1 d . . . . .
C90 C 0.47423(15) 0.34029(14) 0.12501(7) 0.0505(4) Uani 1 1 d . . . . .
C11 C 0.33355(16) 0.55877(15) 0.36496(6) 0.0530(4) Uani 1 1 d . . . . .
H11 H 0.329892 0.549710 0.332052 0.064 Uiso 1 1 calc R . . . .
C66 C 0.25752(15) 0.26196(14) 0.17057(7) 0.0506(4) Uani 1 1 d . . . . .
H66A H 0.272514 0.330651 0.163094 0.061 Uiso 1 1 calc R . . . .
H66B H 0.257857 0.245909 0.205620 0.061 Uiso 1 1 calc R . . . .
C89 C 0.51382(15) 0.33901(15) 0.22537(7) 0.0522(4) Uani 1 1 d . . . . .
C68 C 0.16501(15) 0.14574(14) 0.13333(7) 0.0533(4) Uani 1 1 d . . . . .
H68A H 0.139673 0.100824 0.158547 0.064 Uiso 1 1 calc R . . . .
H68B H 0.126528 0.145965 0.103309 0.064 Uiso 1 1 calc R . . . .
C8 C 0.23361(16) 0.46252(15) 0.48537(6) 0.0541(4) Uani 1 1 d . . . . .
C12 C 0.39394(16) 0.62583(15) 0.37881(6) 0.0522(4) Uani 1 1 d . . . . .
C97 C 0.34524(16) 0.59756(15) 0.22071(7) 0.0553(4) Uani 1 1 d . . . . .
C59 C 0.25162(16) -0.08525(14) 0.05120(7) 0.0534(4) Uani 1 1 d . . . . .
C26 C 0.21801(17) 0.43139(15) 0.38093(6) 0.0530(4) Uani 1 1 d . . . . .
C37 C 0.62594(17) 0.64931(16) 0.29347(6) 0.0562(4) Uani 1 1 d . . . . .
C7 C 0.19072(18) 0.41555(16) 0.51632(7) 0.0581(4) Uani 1 1 d . . . . .
C22 C 0.28475(19) 0.81553(16) 0.49863(7) 0.0617(5) Uani 1 1 d . . . . .
C98 C 0.26318(17) 0.54610(16) 0.23267(7) 0.0587(4) Uani 1 1 d . . . . .
H98 H 0.283139 0.471969 0.237397 0.070 Uiso 1 1 calc R . . . .
C78 C 0.53154(17) -0.19295(14) 0.08611(7) 0.0556(4) Uani 1 1 d . . . . .
H78 H 0.477968 -0.204340 0.108724 0.067 Uiso 1 1 calc R . . . .
C15 C 0.39072(18) 0.72383(15) 0.50212(6) 0.0565(4) Uani 1 1 d . . . . .
C33 C 0.61567(18) 0.51299(16) 0.35709(7) 0.0603(5) Uani 1 1 d . . . . .
H33 H 0.576648 0.486605 0.382334 0.072 Uiso 1 1 calc R . . . .
C14 C 0.45181(18) 0.71309(16) 0.45223(7) 0.0588(5) Uani 1 1 d . . . . .
H14A H 0.441220 0.782133 0.434035 0.071 Uiso 1 1 calc R . . . .
H14B H 0.531185 0.679349 0.456139 0.071 Uiso 1 1 calc R . . . .
C82 C 0.61962(17) -0.07570(16) 0.03931(7) 0.0591(4) Uani 1 1 d . . . . .
H82 H 0.626293 -0.007401 0.030396 0.071 Uiso 1 1 calc R . . . .
C91 C 0.45250(19) 0.34229(17) 0.07617(8) 0.0644(5) Uani 1 1 d . . . . .
H91 H 0.457118 0.278603 0.062645 0.077 Uiso 1 1 calc R . . . .
C6 C 0.13000(17) 0.36235(15) 0.55026(7) 0.0576(4) Uani 1 1 d . . . . .
C43 C 0.41870(18) 0.77857(16) 0.32460(7) 0.0579(4) Uani 1 1 d . . . . .
C99 C 0.15212(19) 0.60262(18) 0.23776(8) 0.0661(5) Uani 1 1 d . . . . .
C45 C 0.70230(18) 0.82896(17) 0.21532(7) 0.0632(5) Uani 1 1 d . . . . .
C81 C 0.68896(19) -0.16164(18) 0.01778(8) 0.0676(5) Uani 1 1 d . . . . .
H81 H 0.741497 -0.150751 -0.005468 0.081 Uiso 1 1 calc R . . . .
C16 C 0.35723(18) 0.61830(15) 0.51230(6) 0.0565(4) Uani 1 1 d . . . . .
H16A H 0.415921 0.563405 0.529261 0.068 Uiso 1 1 calc R . . . .
H16B H 0.288652 0.628818 0.531343 0.068 Uiso 1 1 calc R . . . .
C18 C 0.46351(19) 0.74044(16) 0.54222(7) 0.0614(5) Uani 1 1 d . . . . .
C27 C 0.10982(18) 0.43447(17) 0.39559(8) 0.0626(5) Uani 1 1 d . . . . .
H27 H 0.073537 0.482515 0.417711 0.075 Uiso 1 1 calc R . . . .
C102 C 0.31435(19) 0.70782(16) 0.21307(8) 0.0656(5) Uani 1 1 d . . . . .
H102 H 0.369119 0.742579 0.204864 0.079 Uiso 1 1 calc R . . . .
C96 C 0.46651(17) 0.53909(13) 0.21537(7) 0.0650(5) Uani 1 1 d . . . . .
H96A H 0.502541 0.583235 0.194128 0.078 Uiso 1 1 calc R . . . .
H96B H 0.501402 0.528598 0.247030 0.078 Uiso 1 1 calc DR . . . .
C53 C 0.09465(18) -0.13045(18) 0.01477(8) 0.0636(5) Uani 1 1 d . . . . .
H53 H 0.044354 -0.085299 0.034426 0.076 Uiso 1 1 calc R . . . .
C38 C 0.47847(19) 0.81568(17) 0.28559(7) 0.0631(5) Uani 1 1 d . . . . .
C85 C 0.55218(19) 0.14762(17) 0.23330(8) 0.0651(5) Uani 1 1 d . . . . .
H85 H 0.559254 0.084111 0.219204 0.078 Uiso 1 1 calc R . . . .
C31 C 0.2700(2) 0.35917(16) 0.34750(7) 0.0644(5) Uani 1 1 d . . . . .
H31 H 0.342612 0.355824 0.337030 0.077 Uiso 1 1 calc R . . . .
C34 C 0.7228(2) 0.45419(18) 0.34506(8) 0.0692(5) Uani 1 1 d . . . . .
H34 H 0.754387 0.388211 0.361797 0.083 Uiso 1 1 calc R . . . .
C36 C 0.73359(19) 0.59067(19) 0.28305(8) 0.0669(5) Uani 1 1 d . . . . .
H36 H 0.774263 0.617055 0.258473 0.080 Uiso 1 1 calc R . . . .
C80 C 0.68048(19) -0.26289(17) 0.03062(8) 0.0680(5) Uani 1 1 d . . . . .
H80 H 0.727528 -0.320781 0.016332 0.082 Uiso 1 1 calc R . . . .
C88 C 0.5366(2) 0.33091(15) 0.27551(7) 0.0720(6) Uani 1 1 d . . . . .
H88 H 0.532597 0.393093 0.290218 0.086 Uiso 1 1 calc DR . . . .
C1 C 0.1545(2) 0.34738(18) 0.59973(8) 0.0694(5) Uani 1 1 d . . . . .
H1 H 0.214262 0.368110 0.610967 0.083 Uiso 1 1 calc R . . . .
C79 C 0.60198(19) -0.27836(16) 0.06474(8) 0.0653(5) Uani 1 1 d . . . . .
H79 H 0.596278 -0.347043 0.073505 0.078 Uiso 1 1 calc R . . . .
C46 C 0.7363(2) 0.86676(19) 0.25565(8) 0.0698(5) Uani 1 1 d . . . . .
H46 H 0.706732 0.852739 0.286166 0.084 Uiso 1 1 calc R . . . .
C54 C 0.0557(2) -0.1864(2) -0.01795(9) 0.0787(6) Uani 1 1 d . . . . .
H54 H -0.020435 -0.179303 -0.019781 0.094 Uiso 1 1 calc R . . . .
C44 C 0.6149(2) 0.7682(2) 0.21787(7) 0.0707(6) Uani 1 1 d . . . . .
H44A H 0.552390 0.809250 0.197913 0.085 Uiso 1 1 calc R . . . .
H44B H 0.646384 0.701523 0.203284 0.085 Uiso 1 1 calc R . . . .
C94 C 0.4364(2) 0.53021(18) 0.11576(9) 0.0756(6) Uani 1 1 d . . . . .
H94 H 0.429564 0.594783 0.128873 0.091 Uiso 1 1 calc R . . . .
C57 C 0.2810(2) -0.20870(19) -0.01199(9) 0.0725(6) Uani 1 1 d . . . . .
H57 H 0.357485 -0.217154 -0.010145 0.087 Uiso 1 1 calc R . . . .
C42 C 0.3246(2) 0.84723(19) 0.34273(8) 0.0734(6) Uani 1 1 d . . . . .
H42 H 0.284686 0.822661 0.368148 0.088 Uiso 1 1 calc R . . . .
C100 C 0.1247(2) 0.71359(19) 0.23016(9) 0.0745(6) Uani 1 1 d . . . . .
H100 H 0.050586 0.752648 0.233828 0.089 Uiso 1 1 calc R . . . .
C5 C 0.0417(2) 0.32872(18) 0.53428(9) 0.0710(5) Uani 1 1 d . . . . .
H5 H 0.025384 0.336165 0.501272 0.085 Uiso 1 1 calc R . . . .
C101 C 0.2045(2) 0.76788(17) 0.21727(10) 0.0747(6) Uani 1 1 d . . . . .
C50 C 0.74853(19) 0.8483(2) 0.16984(8) 0.0699(5) Uani 1 1 d . . . . .
H50 H 0.727337 0.821161 0.142802 0.084 Uiso 1 1 calc R . . . .
C47 C 0.8143(2) 0.92557(18) 0.25117(9) 0.0741(6) Uani 1 1 d . . . . .
C35 C 0.7821(2) 0.4932(2) 0.30858(8) 0.0732(6) Uani 1 1 d . . . . .
H35 H 0.854372 0.454548 0.300983 0.088 Uiso 1 1 calc R . . . .
C30 C 0.2147(3) 0.2925(2) 0.32979(9) 0.0818(7) Uani 1 1 d . . . . .
H30 H 0.250258 0.244557 0.307512 0.098 Uiso 1 1 calc R . . . .
C28 C 0.0547(2) 0.3674(2) 0.37792(9) 0.0781(6) Uani 1 1 d . . . . .
H28 H -0.017821 0.370319 0.388431 0.094 Uiso 1 1 calc R . . . .
C48 C 0.85611(19) 0.94595(19) 0.20544(10) 0.0776(6) Uani 1 1 d . . . . .
H48 H 0.906514 0.987058 0.202113 0.093 Uiso 1 1 calc R . . . .
C75 C 0.0820(2) 0.53041(18) 0.08037(9) 0.0781(6) Uani 1 1 d . . . . .
H75 H 0.131482 0.509297 0.052455 0.094 Uiso 1 1 calc R . . . .
C92 C 0.4241(2) 0.4370(2) 0.04702(8) 0.0797(7) Uani 1 1 d . . . . .
H92 H 0.409914 0.437171 0.014113 0.096 Uiso 1 1 calc R . . . .
C29 C 0.1063(3) 0.2968(2) 0.34505(10) 0.0878(8) Uani 1 1 d . . . . .
H29 H 0.069007 0.252019 0.333029 0.105 Uiso 1 1 calc R . . . .
C86 C 0.5719(2) 0.1443(2) 0.28240(8) 0.0768(6) Uani 1 1 d . . . . .
H86 H 0.590621 0.079466 0.301311 0.092 Uiso 1 1 calc R . . . .
C49 C 0.8259(2) 0.9076(2) 0.16427(9) 0.0779(6) Uani 1 1 d . . . . .
C71 C -0.1484(2) 0.3439(3) 0.19429(12) 0.0943(7) Uani 1 1 d . U . . .
H71 H -0.131667 0.369277 0.224758 0.113 Uiso 1 1 calc R . . . .
C87 C 0.5637(2) 0.2375(2) 0.30301(8) 0.0807(7) Uani 1 1 d . . . . .
H87 H 0.576874 0.236167 0.336089 0.097 Uiso 1 1 calc R . . . .
C3 C 0.0022(2) 0.2715(2) 0.61601(11) 0.0883(8) Uani 1 1 d . . . . .
H3 H -0.041376 0.242094 0.638178 0.106 Uiso 1 1 calc R . . . .
C39 C 0.4406(2) 0.9212(2) 0.26712(10) 0.0839(7) Uani 1 1 d . . . . .
H39 H 0.479676 0.946662 0.241623 0.101 Uiso 1 1 calc R . . . .
C19 C 0.5630(3) 0.8598(2) 0.56713(10) 0.0987(10) Uani 1 1 d . . . . .
H19 H 0.575719 0.807591 0.595648 0.118 Uiso 1 1 calc R . . . .
C2 C 0.0905(2) 0.3019(2) 0.63212(9) 0.0836(7) Uani 1 1 d . . . . .
H2 H 0.107408 0.291795 0.665109 0.100 Uiso 1 1 calc R . . . .
C93 C 0.4168(3) 0.5304(2) 0.06688(9) 0.0873(8) Uani 1 1 d . . . . .
H93 H 0.398635 0.594489 0.047356 0.105 Uiso 1 1 calc R . . . .
C4 C -0.0222(2) 0.2839(2) 0.56770(12) 0.0842(7) Uani 1 1 d . . . . .
H4 H -0.081914 0.262396 0.557001 0.101 Uiso 1 1 calc R . . . .
C55 C 0.1289(3) -0.2516(2) -0.04744(10) 0.0924(8) Uani 1 1 d . . . . .
H55 H 0.102560 -0.288617 -0.069450 0.111 Uiso 1 1 calc R . . . .
C41 C 0.2883(3) 0.9532(2) 0.32355(11) 0.0921(8) Uani 1 1 d . . . . .
H41 H 0.225058 0.999314 0.336325 0.111 Uiso 1 1 calc R . . . .
C40 C 0.3466(3) 0.9891(2) 0.28565(11) 0.0971(8) Uani 1 1 d . . . . .
H40 H 0.322424 1.059501 0.272483 0.116 Uiso 1 1 calc R . . . .
C104 C 0.0638(2) 0.5461(2) 0.25013(12) 0.0948(8) Uani 1 1 d . . . . .
H10A H -0.007666 0.597706 0.252152 0.142 Uiso 1 1 calc R . . . .
H10B H 0.062055 0.499755 0.225282 0.142 Uiso 1 1 calc R . . . .
H10C H 0.080428 0.504724 0.280889 0.142 Uiso 1 1 calc R . . . .
C56 C 0.2411(3) -0.2623(3) -0.04449(11) 0.0962(9) Uani 1 1 d . . . . .
H56 H 0.290796 -0.306457 -0.064751 0.115 Uiso 1 1 calc R . . . .
C23 C 0.1307(3) 0.9130(2) 0.54611(12) 0.1030(9) Uani 1 1 d D U . . .
H23 H 0.118134 0.960245 0.515942 0.124 Uiso 0.389(13) 1 calc R . P A 1
H23A H 0.088089 0.923137 0.515970 0.124 Uiso 0.611(13) 1 calc R . P A 2
C52 C 0.8511(3) 0.9667(3) 0.29504(12) 0.1028(9) Uani 1 1 d . . . . .
H52A H 0.833248 1.043220 0.290738 0.154 Uiso 1 1 calc GR . . . .
H52B H 0.930298 0.937657 0.298894 0.154 Uiso 1 1 calc GR . . . .
H52C H 0.813189 0.945656 0.323511 0.154 Uiso 1 1 calc GR . . . .
C51 C 0.8752(3) 0.9285(3) 0.11506(12) 0.1200(12) Uani 1 1 d . . . . .
H51A H 0.851337 0.889035 0.091887 0.180 Uiso 1 1 calc GR . . . .
H51B H 0.955267 0.906535 0.116918 0.180 Uiso 1 1 calc GR . . . .
H51C H 0.850467 1.003426 0.104953 0.180 Uiso 1 1 calc GR . . . .
C77 C -0.0358(3) 0.5586(3) 0.06435(14) 0.1209(11) Uani 1 1 d . . . . .
H77A H -0.052350 0.496380 0.054186 0.181 Uiso 1 1 calc GR . . . .
H77B H -0.046930 0.612740 0.037615 0.181 Uiso 1 1 calc GR . . . .
H77C H -0.084533 0.585004 0.090896 0.181 Uiso 1 1 calc GR . . . .
C73 C -0.2333(2) 0.4302(3) 0.16658(14) 0.1120(8) Uani 1 1 d . U . . .
H73A H -0.204423 0.490711 0.158998 0.168 Uiso 1 1 calc GR . . . .
H73B H -0.300122 0.450690 0.185932 0.168 Uiso 1 1 calc GR . . . .
H73C H -0.249994 0.404739 0.136936 0.168 Uiso 1 1 calc GR . . . .
C76 C 0.1143(4) 0.6168(2) 0.10330(13) 0.1165(12) Uani 1 1 d . . . . .
H76A H 0.061178 0.643114 0.128437 0.175 Uiso 1 1 calc GR . . . .
H76B H 0.115083 0.674092 0.079011 0.175 Uiso 1 1 calc GR . . . .
H76C H 0.187298 0.588754 0.117157 0.175 Uiso 1 1 calc GR . . . .
C103 C 0.1725(3) 0.8872(2) 0.20658(15) 0.1116(10) Uani 1 1 d . . . . .
H10D H 0.238907 0.910902 0.202260 0.167 Uiso 1 1 calc GR . . . .
H10E H 0.129201 0.920252 0.233276 0.167 Uiso 1 1 calc GR . . . .
H10F H 0.129139 0.906482 0.177384 0.167 Uiso 1 1 calc GR . . . .
C21 C 0.5028(4) 0.9661(4) 0.58229(14) 0.1382(15) Uani 1 1 d . . . . .
H21A H 0.492941 1.017762 0.554579 0.207 Uiso 1 1 calc GR . . . .
H21B H 0.545336 0.985583 0.606531 0.207 Uiso 1 1 calc GR . . . .
H21C H 0.431087 0.964182 0.595617 0.207 Uiso 1 1 calc GR . . . .
C20 C 0.6703(4) 0.8572(4) 0.54245(17) 0.1465(16) Uani 1 1 d . . . . .
H20A H 0.703473 0.787304 0.531985 0.220 Uiso 1 1 calc GR . . . .
H20B H 0.719630 0.873957 0.564594 0.220 Uiso 1 1 calc GR . . . .
H20C H 0.657929 0.908805 0.514675 0.220 Uiso 1 1 calc GR . . . .
C72 C -0.1834(3) 0.2446(3) 0.20495(17) 0.1306(9) Uani 1 1 d . U . . .
H72A H -0.196477 0.218327 0.174953 0.196 Uiso 1 1 calc GR . . . .
H72B H -0.250805 0.259447 0.224188 0.196 Uiso 1 1 calc GR . . . .
H72C H -0.125500 0.191864 0.222634 0.196 Uiso 1 1 calc GR . . . .
C24 C 0.1524(15) 0.9751(15) 0.5879(7) 0.167(5) Uani 0.389(13) 1 d D U P A 1
H24A H 0.156672 0.931624 0.618117 0.250 Uiso 0.389(13) 1 calc GR . P A 1
H24B H 0.092532 1.039263 0.589630 0.250 Uiso 0.389(13) 1 calc GR . P A 1
H24C H 0.221657 0.993197 0.581903 0.250 Uiso 0.389(13) 1 calc GR . P A 1
C25 C 0.0395(10) 0.8644(11) 0.5538(8) 0.137(4) Uani 0.389(13) 1 d D U P A 1
H25A H 0.021046 0.843087 0.523422 0.206 Uiso 0.389(13) 1 calc GR . P A 1
H25B H -0.024560 0.915007 0.566182 0.206 Uiso 0.389(13) 1 calc GR . P A 1
H25C H 0.061455 0.802929 0.576780 0.206 Uiso 0.389(13) 1 calc GR . P A 1
C24A C 0.1552(9) 1.0102(6) 0.5552(5) 0.153(3) Uani 0.611(13) 1 d D U P A 2
H24D H 0.207945 0.996398 0.581248 0.230 Uiso 0.611(13) 1 calc GR . P A 2
H24E H 0.087738 1.061495 0.564207 0.230 Uiso 0.611(13) 1 calc GR . P A 2
H24F H 0.186491 1.037967 0.526325 0.230 Uiso 0.611(13) 1 calc GR . P A 2
C25A C 0.0673(11) 0.8745(8) 0.5878(5) 0.174(4) Uani 0.611(13) 1 d D U P A 2
H25D H 0.056932 0.806811 0.581696 0.260 Uiso 0.611(13) 1 calc GR . P A 2
H25E H -0.004218 0.925334 0.591099 0.260 Uiso 0.611(13) 1 calc GR . P A 2
H25F H 0.108679 0.866844 0.617274 0.260 Uiso 0.611(13) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C74 1.329(2) . ?
O4 C75 1.475(3) . ?
O2 C70 1.324(3) . ?
O2 C71 1.465(3) . ?
O3 C74 1.204(2) . ?
N3 C32 1.407(3) . ?
N3 C12 1.434(2) . ?
N3 C43 1.404(3) . ?
N1 C64 1.445(2) . ?
N1 C84 1.414(2) . ?
N1 C90 1.417(2) . ?
O7 C18 1.187(3) . ?
N2 C95 1.399(3) . ?
N2 C89 1.400(3) . ?
N2 C96 1.467(2) . ?
O6 C22 1.326(3) . ?
O6 C23 1.462(4) . ?
O8 C18 1.324(3) . ?
O8 C19 1.471(3) . ?
N4 C37 1.400(3) . ?
N4 C38 1.403(3) . ?
N4 C44 1.456(3) . ?
O1 C70 1.190(2) . ?
C61 C62 1.413(3) . ?
C61 C60 1.432(2) . ?
C61 C69 1.403(2) . ?
O5 C22 1.191(3) . ?
C65 C64 1.382(3) . ?
C65 C69 1.389(2) . ?
C65 C66 1.498(2) . ?
C67 C74 1.522(3) . ?
C67 C70 1.514(3) . ?
C67 C66 1.548(2) . ?
C67 C68 1.554(2) . ?
C9 C17 1.400(3) . ?
C9 C10 1.410(2) . ?
C9 C8 1.429(3) . ?
C62 C83 1.487(2) . ?
C62 C63 1.398(2) . ?
C64 C63 1.390(3) . ?
C60 C59 1.193(2) . ?
C32 C37 1.411(3) . ?
C32 C33 1.388(3) . ?
C69 C68 1.500(3) . ?
C84 C89 1.409(2) . ?
C84 C85 1.371(3) . ?
C83 C78 1.397(3) . ?
C83 C82 1.386(3) . ?
C17 C13 1.388(3) . ?
C17 C16 1.511(3) . ?
C10 C11 1.397(3) . ?
C10 C26 1.487(3) . ?
C13 C12 1.385(2) . ?
C13 C14 1.512(3) . ?
C95 C90 1.406(2) . ?
C95 C94 1.386(3) . ?
C58 C59 1.432(2) . ?
C58 C53 1.380(3) . ?
C58 C57 1.390(3) . ?
C90 C91 1.379(3) . ?
C11 C12 1.388(3) . ?
C89 C88 1.409(3) . ?
C8 C7 1.202(3) . ?
C97 C98 1.386(3) . ?
C97 C102 1.384(3) . ?
C97 C96 1.501(3) . ?
C26 C27 1.384(3) . ?
C26 C31 1.393(3) . ?
C37 C36 1.383(3) . ?
C7 C6 1.433(3) . ?
C22 C15 1.517(3) . ?
C98 C99 1.385(3) . ?
C78 C79 1.381(3) . ?
C15 C14 1.547(3) . ?
C15 C16 1.548(3) . ?
C15 C18 1.521(3) . ?
C33 C34 1.389(3) . ?
C82 C81 1.382(3) . ?
C91 C92 1.379(3) . ?
C6 C1 1.393(3) . ?
C6 C5 1.390(3) . ?
C43 C38 1.413(3) . ?
C43 C42 1.374(3) . ?
C99 C100 1.394(3) . ?
C99 C104 1.500(4) . ?
C45 C46 1.382(3) . ?
C45 C44 1.511(3) . ?
C45 C50 1.393(3) . ?
C81 C80 1.371(3) . ?
C27 C28 1.383(3) . ?
C102 C101 1.383(3) . ?
C53 C54 1.389(3) . ?
C38 C39 1.384(3) . ?
C85 C86 1.379(3) . ?
C31 C30 1.380(3) . ?
C34 C35 1.371(3) . ?
C36 C35 1.388(4) . ?
C80 C79 1.375(3) . ?
C88 C87 1.342(3) . ?
C1 C2 1.380(3) . ?
C46 C47 1.392(3) . ?
C54 C55 1.365(4) . ?
C94 C93 1.378(4) . ?
C57 C56 1.371(3) . ?
C42 C41 1.394(4) . ?
C100 C101 1.392(4) . ?
C5 C4 1.390(4) . ?
C101 C103 1.504(4) . ?
C50 C49 1.391(3) . ?
C47 C48 1.379(4) . ?
C47 C52 1.502(4) . ?
C30 C29 1.388(4) . ?
C28 C29 1.368(4) . ?
C48 C49 1.385(4) . ?
C75 C77 1.483(5) . ?
C75 C76 1.496(4) . ?
C92 C93 1.363(3) . ?
C86 C87 1.368(4) . ?
C49 C51 1.503(4) . ?
C71 C73 1.488(5) . ?
C71 C72 1.482(5) . ?
C3 C2 1.368(4) . ?
C3 C4 1.362(4) . ?
C39 C40 1.373(4) . ?
C19 C21 1.476(6) . ?
C19 C20 1.472(6) . ?
C55 C56 1.371(4) . ?
C41 C40 1.373(4) . ?
C23 C24 1.541(11) . ?
C23 C25 1.447(10) . ?
C23 C24A 1.433(8) . ?
C23 C25A 1.499(8) . ?

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
C74 O4 C75 118.62(16) . . ?
C70 O2 C71 117.58(19) . . ?
C32 N3 C12 117.90(15) . . ?
C43 N3 C32 120.40(15) . . ?
C43 N3 C12 120.65(16) . . ?
C84 N1 C64 117.23(15) . . ?
C84 N1 C90 119.70(14) . . ?
C90 N1 C64 114.63(14) . . ?
C95 N2 C89 121.00(14) . . ?
C95 N2 C96 116.60(16) . . ?
C89 N2 C96 122.17(15) . . ?
C22 O6 C23 119.3(2) . . ?
C18 O8 C19 118.34(17) . . ?
C37 N4 C38 119.91(16) . . ?
C37 N4 C44 119.54(19) . . ?
C38 N4 C44 120.50(18) . . ?
C62 C61 C60 121.02(15) . . ?
C69 C61 C62 118.71(14) . . ?
C69 C61 C60 119.90(16) . . ?
C64 C65 C69 120.32(15) . . ?
C64 C65 C66 128.60(14) . . ?
C69 C65 C66 111.00(15) . . ?
C74 C67 C66 108.63(14) . . ?
C74 C67 C68 110.66(14) . . ?
C70 C67 C74 110.53(15) . . ?
C70 C67 C66 112.18(14) . . ?
C70 C67 C68 110.04(14) . . ?
C66 C67 C68 104.64(14) . . ?
C17 C9 C10 118.46(16) . . ?
C17 C9 C8 119.59(15) . . ?
C10 C9 C8 121.94(16) . . ?
C61 C62 C83 121.56(15) . . ?
C63 C62 C61 119.14(15) . . ?
C63 C62 C83 119.27(16) . . ?
C65 C64 N1 119.12(15) . . ?
C65 C64 C63 119.45(15) . . ?
C63 C64 N1 121.32(16) . . ?
C59 C60 C61 173.99(19) . . ?
N3 C32 C37 118.79(17) . . ?
C33 C32 N3 122.20(16) . . ?
C33 C32 C37 118.98(18) . . ?
C61 C69 C68 128.44(15) . . ?
C65 C69 C61 120.89(16) . . ?
C65 C69 C68 110.59(14) . . ?
O4 C74 C67 110.06(14) . . ?
O3 C74 O4 124.91(18) . . ?
O3 C74 C67 124.97(17) . . ?
C89 C84 N1 120.21(17) . . ?
C85 C84 N1 119.86(16) . . ?
C85 C84 C89 119.91(18) . . ?
C78 C83 C62 121.02(17) . . ?
C82 C83 C62 120.92(16) . . ?
C82 C83 C78 118.04(17) . . ?
C64 C63 C62 121.26(16) . . ?
C9 C17 C16 127.53(16) . . ?
C13 C17 C9 122.10(16) . . ?
C13 C17 C16 110.34(15) . . ?
C9 C10 C26 122.48(16) . . ?
C11 C10 C9 118.38(16) . . ?
C11 C10 C26 119.13(15) . . ?
C17 C13 C14 110.47(15) . . ?
C12 C13 C17 119.49(16) . . ?
C12 C13 C14 130.03(16) . . ?
N2 C95 C90 120.07(17) . . ?
C94 C95 N2 122.32(17) . . ?
C94 C95 C90 117.60(19) . . ?
O2 C70 C67 111.19(15) . . ?
O1 C70 O2 124.16(18) . . ?
O1 C70 C67 124.61(19) . . ?
C53 C58 C59 122.16(18) . . ?
C53 C58 C57 118.79(17) . . ?
C57 C58 C59 119.04(18) . . ?
C95 C90 N1 119.61(16) . . ?
C91 C90 N1 120.58(16) . . ?
C91 C90 C95 119.80(18) . . ?
C12 C11 C10 122.47(16) . . ?
C65 C66 C67 103.26(13) . . ?
N2 C89 C84 119.40(16) . . ?
N2 C89 C88 124.39(16) . . ?
C84 C89 C88 116.20(17) . . ?
C69 C68 C67 103.69(13) . . ?
C7 C8 C9 179.4(2) . . ?
C13 C12 N3 122.16(16) . . ?
C13 C12 C11 119.01(16) . . ?
C11 C12 N3 118.76(15) . . ?
C98 C97 C96 122.98(17) . . ?
C102 C97 C98 118.76(19) . . ?
C102 C97 C96 118.26(18) . . ?
C60 C59 C58 174.8(2) . . ?
C27 C26 C10 122.11(17) . . ?
C27 C26 C31 118.16(18) . . ?
C31 C26 C10 119.70(18) . . ?
N4 C37 C32 118.19(19) . . ?
C36 C37 N4 122.66(17) . . ?
C36 C37 C32 119.08(19) . . ?
C8 C7 C6 174.4(2) . . ?
O6 C22 C15 110.90(18) . . ?
O5 C22 O6 123.1(2) . . ?
O5 C22 C15 126.0(2) . . ?
C99 C98 C97 121.47(19) . . ?
C79 C78 C83 120.33(19) . . ?
C22 C15 C14 110.58(16) . . ?
C22 C15 C16 108.26(17) . . ?
C22 C15 C18 109.11(16) . . ?
C14 C15 C16 104.17(14) . . ?
C18 C15 C14 112.67(17) . . ?
C18 C15 C16 111.91(16) . . ?
C32 C33 C34 120.83(19) . . ?
C13 C14 C15 102.54(15) . . ?
C81 C82 C83 121.14(18) . . ?
C90 C91 C92 121.20(19) . . ?
C1 C6 C7 121.21(19) . . ?
C5 C6 C7 119.95(19) . . ?
C5 C6 C1 118.78(19) . . ?
N3 C43 C38 117.98(19) . . ?
C42 C43 N3 122.52(18) . . ?
C42 C43 C38 119.47(19) . . ?
C98 C99 C100 117.9(2) . . ?
C98 C99 C104 121.1(2) . . ?
C100 C99 C104 121.0(2) . . ?
C46 C45 C44 122.95(18) . . ?
C46 C45 C50 119.4(2) . . ?
C50 C45 C44 117.66(19) . . ?
C80 C81 C82 120.2(2) . . ?
C17 C16 C15 102.47(14) . . ?
O7 C18 O8 124.06(18) . . ?
O7 C18 C15 125.32(18) . . ?
O8 C18 C15 110.62(17) . . ?
C28 C27 C26 121.2(2) . . ?
C101 C102 C97 122.0(2) . . ?
N2 C96 C97 114.00(16) . . ?
C58 C53 C54 120.2(2) . . ?
N4 C38 C43 118.94(18) . . ?
C39 C38 N4 122.5(2) . . ?
C39 C38 C43 118.5(2) . . ?
C84 C85 C86 121.5(2) . . ?
C30 C31 C26 120.6(2) . . ?
C35 C34 C33 120.2(2) . . ?
C37 C36 C35 121.25(19) . . ?
C81 C80 C79 119.62(19) . . ?
C87 C88 C89 122.99(19) . . ?
C2 C1 C6 120.2(2) . . ?
C80 C79 C78 120.67(19) . . ?
C45 C46 C47 120.8(2) . . ?
C55 C54 C53 120.3(2) . . ?
N4 C44 C45 117.15(18) . . ?
C93 C94 C95 121.7(2) . . ?
C56 C57 C58 120.3(2) . . ?
C43 C42 C41 120.9(2) . . ?
C101 C100 C99 122.2(2) . . ?
C6 C5 C4 120.0(2) . . ?
C102 C101 C100 117.6(2) . . ?
C102 C101 C103 120.9(2) . . ?
C100 C101 C103 121.5(2) . . ?
C49 C50 C45 121.0(2) . . ?
C46 C47 C52 120.8(2) . . ?
C48 C47 C46 118.4(2) . . ?
C48 C47 C52 120.9(2) . . ?
C34 C35 C36 119.7(2) . . ?
C31 C30 C29 120.3(2) . . ?
C29 C28 C27 120.3(2) . . ?
C47 C48 C49 122.5(2) . . ?
O4 C75 C77 109.4(2) . . ?
O4 C75 C76 105.01(19) . . ?
C77 C75 C76 114.8(3) . . ?
C93 C92 C91 119.4(2) . . ?
C28 C29 C30 119.5(2) . . ?
C87 C86 C85 119.3(2) . . ?
C50 C49 C51 120.7(3) . . ?
C48 C49 C50 117.9(2) . . ?
C48 C49 C51 121.4(2) . . ?
O2 C71 C73 106.5(3) . . ?
O2 C71 C72 108.0(2) . . ?
C72 C71 C73 113.1(3) . . ?
C88 C87 C86 120.0(2) . . ?
C4 C3 C2 120.4(2) . . ?
C40 C39 C38 121.4(2) . . ?
O8 C19 C21 107.8(3) . . ?
O8 C19 C20 107.2(3) . . ?
C20 C19 C21 113.4(3) . . ?
C3 C2 C1 120.4(2) . . ?
C92 C93 C94 120.2(2) . . ?
C3 C4 C5 120.3(2) . . ?
C54 C55 C56 119.8(2) . . ?
C40 C41 C42 119.5(3) . . ?
C41 C40 C39 120.2(2) . . ?
C55 C56 C57 120.7(2) . . ?
O6 C23 C24 103.2(7) . . ?
O6 C23 C25A 106.4(5) . . ?
C25 C23 O6 109.8(6) . . ?
C25 C23 C24 116.0(9) . . ?
C24A C23 O6 108.5(5) . . ?
C24A C23 C25A 111.4(6) . . ?

_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_cu_20250623q_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2493654'
loop_
_audit_author_name
_audit_author_address
Yajuan
;Anhui Normal University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H42 N2 O4'
_chemical_formula_sum            'C49 H41 N2 O4'
_chemical_formula_weight         721.84
_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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   12.6572(16)
_cell_length_b                   20.628(2)
_cell_length_c                   29.589(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7725.5(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4095
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1519 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.5438.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            99883
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.629
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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           1.0
_diffrn_source_power             0.05
_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                5878
_reflns_number_total             7118
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         7118
_refine_ls_number_restraints     827
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0956
_refine_ls_restrained_S_all      1.554
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1352P)²+5.3631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2651
_refine_ls_wR_factor_ref         0.2765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O6A-C45A
 2.1 with sigma of 0.001
 O6A-O5A
 2.1 with sigma of 0.001
 N2-C37 \\sim N2-C37A
 with sigma of 0.02
 C39-C38 \\sim C39-C38A
 with sigma of 0.02
 C39-C37 \\sim C39-C37A
 with sigma of 0.02
 C39-C40 \\sim C39-C40A
 with sigma of 0.02
 C38-C43 \\sim C38A-C43A
 with sigma of 0.02
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C43-C42 \\sim C43A-C42A
 with sigma of 0.02
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 N2-C36 \\sim N2-C36A
 with sigma of 0.04
 C39-C43 \\sim C39-C43A
 with sigma of 0.04
 C39-C41 \\sim C39-C41A
 with sigma of 0.04
 C39-C36 \\sim C39-C36A
 with sigma of 0.04
 C38-C42 \\sim C38A-C42A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C43-C41 \\sim C43A-C41A
 with sigma of 0.04
 N2-C37 \\sim N2-C37A \\sim C37A-C36A \\sim C37-C36 \\sim C40-C39 \\sim C39-C37
\\sim C39-C37A \\sim C40A-
 C39 \\sim C39-C38 \\sim C39-C38A \\sim C43-C38 \\sim C43A-C38A \\sim C43-C42
\\sim C43A-C42A \\sim C42A-
 C41A \\sim C42-C41 \\sim C41A-C40A \\sim C41-C40
 with sigma of 0.02
 O2-C45 \\sim O5A-C45A
 with sigma of 0.02
 O2-C44 \\sim O5A-C44A
 with sigma of 0.02
 C12-C44 \\sim C12-C44A
 with sigma of 0.02
 O1-C44 \\sim O6A-C44A
 with sigma of 0.02
 C46-C45 \\sim C46A-C45A
 with sigma of 0.02
 O2-C12 \\sim O5A-C12
 with sigma of 0.04
 O2-O1 \\sim O5A-O6A
 with sigma of 0.04
 O2-C46 \\sim O5A-C46A
 with sigma of 0.04
 C12-O1 \\sim C12-O6A
 with sigma of 0.04
 C45-C44 \\sim C45A-C44A
 with sigma of 0.04
 C44-C12 \\sim C44A-C12 \\sim O1-C44 \\sim O6A-C44A \\sim O5A-C44A \\sim O2-C44
\\sim O5A-C45A \\sim O2-
 C45 \\sim C46-C45 \\sim C46A-C45A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C39 \\sim C38 \\sim C37 \\sim C40 \\sim C43 \\sim C42 \\sim C41 \\sim C36 \\sim
C38A \\sim C37A \\sim C40A \\sim C43A \\sim C42A \\sim C41A \\sim C36A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim O1 \\sim C46 \\sim C45 \\sim C44 \\sim O5A \\sim O6A \\sim C46A \\sim
C45A \\sim C44A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C12 \\sim C44A \\sim C44 \\sim O2 \\sim O5A \\sim O1 \\sim O6A \\sim C45A \\sim
C46A \\sim C46 \\sim C45: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C12 \\sim C44A \\sim C11 \\sim C13 \\sim C47: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C47 \\sim O3 \\sim O4: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C14 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C11)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O4) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
3. Rigid body (RIGU) restrains
 C36, C37, C39, C38, C43, C42, C41, C40, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N2, C37A, C36A, C39, C40A, C41A, C43A, C38A, C42A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C44, O2, C45, C46, O1, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C12, C44A, O6A, O5A, C45A, C46A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C40A)=Sof(H40A)=Sof(C43A)=
 Sof(H43A)=Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C36A)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(C38)=Sof(H38)=Sof(C37)=Sof(H37)=Sof(C40)=Sof(H40)=Sof(C43)=Sof(H43)=
 Sof(C42)=Sof(H42)=Sof(C41)=Sof(H41)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 FVAR(1)
 Sof(O5A)=Sof(O6A)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C45A)=Sof(H45C)=
 Sof(H45D)=Sof(C44A)=1-FVAR(2)
 Sof(O2)=Sof(O1)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(C44)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C37(H37), C37A(H37A)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C48(H48A,H48B), C45(H45A,H45B), C45A(H45C,H45D)
5.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C23(H23), C25(H25), C28(H28), C19(H19), C31(H31), C26(H26),
 C34(H34), C27(H27), C1(H1), C32(H32), C22(H22), C33(H33), C20(H20), C38(H38),
 C21(H21), C5(H5), C2(H2), C3(H3), C40(H40), C4(H4), C43(H43), C42(H42),
 C41(H41), C38A(H38A), C40A(H40A), C43A(H43A), C42A(H42A), C41A(H41A)
5.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C46(H46A,H46B,H46C), C36(H36A,H36B,H36C), C36A(H36D,H36E,
 H36F), C46A(H46D,H46E,H46F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.4805(2) 0.38494(12) 0.49148(9) 0.0794(5) Uani 1 1 d . U . . .
N1 N 0.48627(19) 0.17006(11) 0.33927(8) 0.0567(6) Uani 1 1 d . . . . .
N2 N 0.4957(2) 0.03774(12) 0.34659(9) 0.0676(7) Uani 1 1 d D . . . .
O3 O 0.4516(3) 0.27978(14) 0.48156(10) 0.0972(7) Uani 1 1 d . U . . .
C15 C 0.4746(2) 0.23892(13) 0.33355(10) 0.0544(6) Uani 1 1 d . . . . .
C24 C 0.5828(2) 0.13925(13) 0.32982(9) 0.0544(6) Uani 1 1 d . . . . .
C16 C 0.4129(2) 0.26167(14) 0.29806(10) 0.0567(7) Uani 1 1 d . . . . .
H16 H 0.386940 0.232258 0.276996 0.068 Uiso 1 1 calc R U . . .
C29 C 0.5879(3) 0.07141(14) 0.33404(10) 0.0598(7) Uani 1 1 d . . . . .
C14 C 0.5143(3) 0.28267(16) 0.36481(11) 0.0649(5) Uani 1 1 d . U . . .
C18 C 0.3170(2) 0.34734(14) 0.25593(10) 0.0602(7) Uani 1 1 d . . . . .
C10 C 0.4909(3) 0.34796(16) 0.36051(11) 0.0649(5) Uani 1 1 d . U . . .
C35 C 0.4151(2) 0.13922(14) 0.36894(10) 0.0579(7) Uani 1 1 d . . . . .
C17 C 0.3888(2) 0.32727(14) 0.29309(10) 0.0570(7) Uani 1 1 d . . . . .
C30 C 0.4204(3) 0.07131(15) 0.37275(10) 0.0621(7) Uani 1 1 d . . . . .
C9 C 0.4292(2) 0.37183(14) 0.32518(10) 0.0578(7) Uani 1 1 d . . . . .
C23 C 0.2318(3) 0.38814(16) 0.26386(12) 0.0700(8) Uani 1 1 d . . . . .
H23 H 0.221949 0.405852 0.292458 0.084 Uiso 1 1 calc R U . . .
C6 C 0.3853(3) 0.56602(15) 0.33262(12) 0.0644(8) Uani 1 1 d . . . . .
C8 C 0.4102(3) 0.44040(15) 0.32363(11) 0.0628(7) Uani 1 1 d . . . . .
C47 C 0.4968(3) 0.32805(19) 0.47085(13) 0.0772(5) Uani 1 1 d . U . . .
C7 C 0.3994(3) 0.49765(15) 0.32654(12) 0.0663(8) Uani 1 1 d . . . . .
C25 C 0.6705(3) 0.17308(15) 0.31534(11) 0.0644(8) Uani 1 1 d . . . . .
H25 H 0.667057 0.217954 0.312727 0.077 Uiso 1 1 calc R U . . .
C28 C 0.6839(3) 0.04089(16) 0.32471(12) 0.0734(9) Uani 1 1 d . . . . .
H28 H 0.689560 -0.003680 0.328780 0.088 Uiso 1 1 calc R U . . .
C39 C 0.5197(3) -0.07327(15) 0.37831(12) 0.0750(9) Uani 1 1 d D U . . .
C19 C 0.3306(3) 0.32323(18) 0.21257(12) 0.0766(9) Uani 1 1 d . . . . .
H19 H 0.387245 0.296002 0.206241 0.092 Uiso 1 1 calc R U . . .
C31 C 0.3501(3) 0.04007(18) 0.40122(13) 0.0780(10) Uani 1 1 d . . . . .
H31 H 0.354183 -0.004649 0.404786 0.094 Uiso 1 1 calc R U . . .
O2 O 0.6913(4) 0.3187(2) 0.49747(17) 0.0820(5) Uani 0.578(3) 1 d D U P A 1
C12 C 0.5755(3) 0.33471(18) 0.43284(12) 0.0750(4) Uani 1 1 d D U . . .
C11 C 0.5398(3) 0.38639(16) 0.39832(11) 0.0697(5) Uani 1 1 d . U . . .
H11A H 0.488581 0.415671 0.411673 0.084 Uiso 1 1 calc R U . . .
H11B H 0.599580 0.411409 0.387533 0.084 Uiso 1 1 calc R U . . .
C26 C 0.7645(3) 0.14105(17) 0.30454(13) 0.0741(9) Uani 1 1 d . . . . .
H26 H 0.822469 0.164301 0.294000 0.089 Uiso 1 1 calc R U . . .
C13 C 0.5813(3) 0.27008(17) 0.40551(11) 0.0703(5) Uani 1 1 d . U . . .
H13A H 0.653449 0.260316 0.396867 0.084 Uiso 1 1 calc R U . . .
H13B H 0.553419 0.234209 0.423050 0.084 Uiso 1 1 calc R U . . .
C34 C 0.3394(3) 0.17280(18) 0.39280(13) 0.0732(9) Uani 1 1 d . . . . .
H34 H 0.336299 0.217698 0.390310 0.088 Uiso 1 1 calc R U . . .
O1 O 0.7502(4) 0.3694(2) 0.43808(17) 0.0845(7) Uani 0.578(3) 1 d D U P A 1
C27 C 0.7706(3) 0.07524(17) 0.30959(12) 0.0765(9) Uani 1 1 d . . . . .
H27 H 0.833117 0.053633 0.302839 0.092 Uiso 1 1 calc R U . . .
C1 C 0.3811(3) 0.60796(17) 0.29667(14) 0.0833(11) Uani 1 1 d . . . . .
H1 H 0.385692 0.592067 0.267323 0.100 Uiso 1 1 calc R U . . .
C32 C 0.2733(3) 0.0749(2) 0.42456(15) 0.0927(12) Uani 1 1 d . . . . .
H32 H 0.225377 0.053201 0.443014 0.111 Uiso 1 1 calc R U . . .
C22 C 0.1613(3) 0.40271(19) 0.22956(16) 0.0847(11) Uani 1 1 d . . . . .
H22 H 0.103744 0.429416 0.235559 0.102 Uiso 1 1 calc R U . . .
C33 C 0.2680(3) 0.1411(2) 0.42039(14) 0.0878(11) Uani 1 1 d . . . . .
H33 H 0.216849 0.164454 0.436005 0.105 Uiso 1 1 calc R U . . .
C20 C 0.2596(4) 0.3397(2) 0.17848(13) 0.0916(12) Uani 1 1 d . . . . .
H20 H 0.269898 0.324085 0.149327 0.110 Uiso 1 1 calc R U . . .
C38 C 0.5761(17) -0.0449(6) 0.4132(5) 0.085(2) Uani 0.590(9) 1 d D U P B 1
H38 H 0.590288 -0.000678 0.411504 0.101 Uiso 0.590(9) 1 calc R U P B 1
C37 C 0.4711(9) -0.0311(4) 0.3418(3) 0.082(3) Uani 0.590(9) 1 d D U P B 1
H37 H 0.529019 -0.038865 0.320479 0.099 Uiso 0.590(9) 1 calc R U P B 1
C21 C 0.1749(4) 0.3787(2) 0.18762(16) 0.0916(12) Uani 1 1 d . . . . .
H21 H 0.126704 0.388674 0.164917 0.110 Uiso 1 1 calc R U . . .
C5 C 0.3754(4) 0.59115(19) 0.37617(14) 0.0885(11) Uani 1 1 d . . . . .
H5 H 0.376018 0.563313 0.400895 0.106 Uiso 1 1 calc R U . . .
C2 C 0.3702(5) 0.6739(2) 0.30402(19) 0.1098(16) Uani 1 1 d . . . . .
H2 H 0.368042 0.702032 0.279495 0.132 Uiso 1 1 calc R U . . .
C3 C 0.3627(5) 0.69782(19) 0.3465(2) 0.1138(17) Uani 1 1 d . . . . .
H3 H 0.356087 0.742268 0.350974 0.137 Uiso 1 1 calc R U . . .
C48 C 0.4090(4) 0.3849(2) 0.52977(15) 0.0971(13) Uani 1 1 d . . . . .
H48A H 0.436638 0.357629 0.553735 0.117 Uiso 1 1 calc R U . . .
H48B H 0.340373 0.368314 0.520843 0.117 Uiso 1 1 calc R U . . .
C40 C 0.5048(9) -0.1399(4) 0.3832(4) 0.091(2) Uani 0.590(9) 1 d D U P B 1
H40 H 0.474036 -0.162896 0.359615 0.110 Uiso 0.590(9) 1 calc R U P B 1
C49 C 0.3996(4) 0.4534(3) 0.54564(18) 0.1150(17) Uani 1 1 d . . . . .
H49A H 0.372064 0.479806 0.521659 0.172 Uiso 1 1 calc R U . . .
H49B H 0.467928 0.469182 0.554378 0.172 Uiso 1 1 calc R U . . .
H49C H 0.352623 0.455227 0.571098 0.172 Uiso 1 1 calc R U . . .
C4 C 0.3647(5) 0.6569(2) 0.38283(18) 0.1130(16) Uani 1 1 d . . . . .
H4 H 0.358793 0.673462 0.411968 0.136 Uiso 1 1 calc R U . . .
C43 C 0.6129(10) -0.0792(5) 0.4508(4) 0.093(2) Uani 0.590(9) 1 d D U P B 1
H43 H 0.652964 -0.057945 0.472582 0.112 Uiso 0.590(9) 1 calc R U P B 1
C42 C 0.5906(9) -0.1438(5) 0.4559(4) 0.096(2) Uani 0.590(9) 1 d D U P B 1
H42 H 0.612732 -0.166575 0.481330 0.115 Uiso 0.590(9) 1 calc R U P B 1
C41 C 0.5344(10) -0.1736(5) 0.4222(4) 0.100(2) Uani 0.590(9) 1 d D U P B 1
H41 H 0.515556 -0.216931 0.425309 0.120 Uiso 0.590(9) 1 calc R U P B 1
C46 C 0.8174(6) 0.4039(3) 0.5242(3) 0.0859(9) Uani 0.578(3) 1 d D U P A 1
H46A H 0.793407 0.435657 0.502785 0.129 Uiso 0.578(3) 1 calc R U P A 1
H46B H 0.889223 0.413046 0.532427 0.129 Uiso 0.578(3) 1 calc R U P A 1
H46C H 0.773589 0.405444 0.550654 0.129 Uiso 0.578(3) 1 calc R U P A 1
C36 C 0.3979(6) -0.0540(3) 0.3137(3) 0.084(2) Uani 0.590(9) 1 d D U P B 1
H36A H 0.332382 -0.059232 0.329637 0.126 Uiso 0.590(9) 1 calc R U P B 1
H36B H 0.420274 -0.095240 0.302008 0.126 Uiso 0.590(9) 1 calc R U P B 1
H36C H 0.388203 -0.024193 0.289138 0.126 Uiso 0.590(9) 1 calc R U P B 1
C45 C 0.8113(5) 0.3401(3) 0.5042(2) 0.0834(6) Uani 0.578(3) 1 d D U P A 1
H45A H 0.846915 0.309096 0.523500 0.100 Uiso 0.578(3) 1 calc R U P A 1
H45B H 0.846840 0.340360 0.475116 0.100 Uiso 0.578(3) 1 calc R U P A 1
C44 C 0.6735(5) 0.3410(4) 0.4594(2) 0.0805(5) Uani 0.578(3) 1 d D U P A 1
C38A C 0.585(3) -0.0549(9) 0.4135(8) 0.085(3) Uani 0.410(9) 1 d D U P B 2
H38A H 0.609986 -0.012750 0.415552 0.102 Uiso 0.410(9) 1 calc R U P B 2
C37A C 0.5046(12) -0.0331(5) 0.3374(3) 0.067(2) Uani 0.410(9) 1 d D U P B 2
H37A H 0.580646 -0.030336 0.331484 0.080 Uiso 0.410(9) 1 calc R U P B 2
C40A C 0.4735(14) -0.1352(6) 0.3763(6) 0.096(3) Uani 0.410(9) 1 d D U P B 2
H40A H 0.418001 -0.144681 0.356794 0.115 Uiso 0.410(9) 1 calc R U P B 2
C43A C 0.6109(15) -0.1010(6) 0.4460(6) 0.090(2) Uani 0.410(9) 1 d D U P B 2
H43A H 0.651659 -0.088836 0.470763 0.108 Uiso 0.410(9) 1 calc R U P B 2
C42A C 0.5780(14) -0.1639(6) 0.4421(5) 0.093(3) Uani 0.410(9) 1 d D U P B 2
H42A H 0.596713 -0.194402 0.463756 0.111 Uiso 0.410(9) 1 calc R U P B 2
C41A C 0.5164(14) -0.1815(7) 0.4055(5) 0.102(3) Uani 0.410(9) 1 d D U P B 2
H41A H 0.503260 -0.225197 0.400166 0.122 Uiso 0.410(9) 1 calc R U P B 2
C36A C 0.4817(10) -0.0495(4) 0.2929(3) 0.084(3) Uani 0.410(9) 1 d D U P B 2
H36D H 0.448795 -0.013324 0.278097 0.125 Uiso 0.410(9) 1 calc R U P B 2
H36E H 0.434605 -0.085953 0.292465 0.125 Uiso 0.410(9) 1 calc R U P B 2
H36F H 0.545883 -0.060502 0.277420 0.125 Uiso 0.410(9) 1 calc R U P B 2
O5A O 0.7289(5) 0.3302(3) 0.4750(2) 0.0823(5) Uani 0.422(3) 1 d D U P A 2
O6A O 0.7350(5) 0.4063(3) 0.42783(19) 0.0851(8) Uani 0.422(3) 1 d D U P A 2
C46A C 0.8420(8) 0.4309(5) 0.4999(4) 0.0846(9) Uani 0.422(3) 1 d D U P A 2
H46D H 0.832658 0.466346 0.479227 0.127 Uiso 0.422(3) 1 calc R U P A 2
H46E H 0.907243 0.436299 0.515973 0.127 Uiso 0.422(3) 1 calc R U P A 2
H46F H 0.784353 0.430047 0.520936 0.127 Uiso 0.422(3) 1 calc R U P A 2
C45A C 0.8447(6) 0.3695(4) 0.4745(3) 0.0838(6) Uani 0.422(3) 1 d D U P A 2
H45C H 0.898620 0.341682 0.487344 0.101 Uiso 0.422(3) 1 calc R U P A 2
H45D H 0.864274 0.378513 0.443408 0.101 Uiso 0.422(3) 1 calc R U P A 2
C44A C 0.6821(7) 0.3603(4) 0.4431(3) 0.0802(5) Uani 0.422(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C47 1.339(4) . ?
O4 C48 1.450(5) . ?
N1 C15 1.438(3) . ?
N1 C24 1.405(4) . ?
N1 C35 1.410(4) . ?
N2 C29 1.408(4) . ?
N2 C30 1.409(4) . ?
N2 C37 1.461(8) . ?
N2 C37A 1.490(10) . ?
O3 C47 1.191(5) . ?
C15 C16 1.390(4) . ?
C15 C14 1.386(4) . ?
C24 C29 1.406(4) . ?
C24 C25 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(4) . ?
C29 C28 1.396(5) . ?
C14 C10 1.385(5) . ?
C14 C13 1.495(5) . ?
C18 C17 1.485(4) . ?
C18 C23 1.388(5) . ?
C18 C19 1.387(5) . ?
C10 C9 1.395(4) . ?
C10 C11 1.504(5) . ?
C35 C30 1.407(4) . ?
C35 C34 1.377(5) . ?
C17 C9 1.417(4) . ?
C30 C31 1.385(5) . ?
C9 C8 1.435(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.384(5) . ?
C6 C7 1.433(4) . ?
C6 C1 1.372(5) . ?
C6 C5 1.395(5) . ?
C8 C7 1.192(4) . ?
C47 C12 1.509(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.381(5) . ?
C39 C38 1.385(10) . ?
C39 C37 1.517(8) . ?
C39 C40 1.396(8) . ?
C39 C38A 1.379(12) . ?
C39 C37A 1.481(10) . ?
C39 C40A 1.405(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.392(6) . ?
O2 C45 1.594(7) . ?
O2 C44 1.237(7) . ?
C12 C11 1.544(5) . ?
C12 C13 1.561(5) . ?
C12 C44 1.474(7) . ?
C12 C44A 1.480(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.368(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C34 H34 0.9300 . ?
C34 C33 1.382(5) . ?
O1 C44 1.298(7) . ?
C27 H27 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.384(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.347(6) . ?
C33 H33 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.368(7) . ?
C38 H38 0.9300 . ?
C38 C43 1.399(9) . ?
C37 H37 0.9800 . ?
C37 C36 1.332(9) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.378(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.495(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.396(10) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C4 H4 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.370(9) . ?
C42 H42 0.9300 . ?
C42 C41 1.371(10) . ?
C41 H41 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C45 1.446(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C38A H38A 0.9300 . ?
C38A C43A 1.392(12) . ?
C37A H37A 0.9800 . ?
C37A C36A 1.389(11) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.398(11) . ?
C43A H43A 0.9300 . ?
C43A C42A 1.367(11) . ?
C42A H42A 0.9300 . ?
C42A C41A 1.383(12) . ?
C41A H41A 0.9300 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
O5A C45A 1.675(9) . ?
O5A C44A 1.277(8) . ?
O6A C44A 1.244(9) . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C46A C45A 1.472(10) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?

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
C47 O4 C48 116.8(3) . . ?
C24 N1 C15 120.8(2) . . ?
C24 N1 C35 118.4(2) . . ?
C35 N1 C15 117.0(2) . . ?
C29 N2 C30 117.6(2) . . ?
C29 N2 C37 129.1(5) . . ?
C29 N2 C37A 111.9(6) . . ?
C30 N2 C37 112.8(5) . . ?
C30 N2 C37A 129.3(6) . . ?
C16 C15 N1 118.7(2) . . ?
C14 C15 N1 121.8(3) . . ?
C14 C15 C16 119.2(3) . . ?
C29 C24 N1 118.2(3) . . ?
C25 C24 N1 122.2(3) . . ?
C25 C24 C29 119.6(3) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C24 C29 N2 118.5(3) . . ?
C28 C29 N2 123.4(3) . . ?
C28 C29 C24 118.1(3) . . ?
C15 C14 C13 129.0(3) . . ?
C10 C14 C15 119.6(3) . . ?
C10 C14 C13 111.3(3) . . ?
C23 C18 C17 121.3(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 C23 118.1(3) . . ?
C14 C10 C9 122.1(3) . . ?
C14 C10 C11 110.9(3) . . ?
C9 C10 C11 127.0(3) . . ?
C30 C35 N1 117.9(3) . . ?
C34 C35 N1 122.5(3) . . ?
C34 C35 C30 119.6(3) . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 C9 118.6(3) . . ?
C9 C17 C18 122.4(3) . . ?
C35 C30 N2 118.6(3) . . ?
C31 C30 N2 122.7(3) . . ?
C31 C30 C35 118.7(3) . . ?
C10 C9 C17 118.4(3) . . ?
C10 C9 C8 117.7(3) . . ?
C17 C9 C8 123.9(3) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C1 C6 C7 121.9(3) . . ?
C1 C6 C5 118.6(3) . . ?
C5 C6 C7 119.5(3) . . ?
C7 C8 C9 173.3(4) . . ?
O4 C47 C12 111.2(3) . . ?
O3 C47 O4 122.5(4) . . ?
O3 C47 C12 126.3(4) . . ?
C8 C7 C6 176.9(4) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C38 C39 C37 119.8(6) . . ?
C38 C39 C40 114.1(7) . . ?
C40 C39 C37 125.8(6) . . ?
C38A C39 C37A 122.8(10) . . ?
C38A C39 C40A 121.9(11) . . ?
C40A C39 C37A 114.9(8) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C44 O2 C45 100.6(5) . . ?
C47 C12 C11 111.2(3) . . ?
C47 C12 C13 109.8(3) . . ?
C11 C12 C13 105.1(3) . . ?
C44 C12 C47 99.6(4) . . ?
C44 C12 C11 122.6(4) . . ?
C44 C12 C13 108.2(4) . . ?
C44A C12 C47 118.8(5) . . ?
C44A C12 C11 99.0(4) . . ?
C44A C12 C13 111.6(5) . . ?
C10 C11 C12 104.4(3) . . ?
C10 C11 H11A 110.9 . . ?
C10 C11 H11B 110.9 . . ?
C12 C11 H11A 110.9 . . ?
C12 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C14 C13 C12 104.0(3) . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C12 C13 H13A 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 109.0 . . ?
C35 C34 H34 119.3 . . ?
C35 C34 C33 121.3(3) . . ?
C33 C34 H34 119.3 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 120.1(4) . . ?
C2 C1 H1 120.0 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 H22 119.6 . . ?
C34 C33 H33 120.3 . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33 120.3 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C39 C38 H38 118.3 . . ?
C39 C38 C43 123.4(10) . . ?
C43 C38 H38 118.3 . . ?
N2 C37 C39 113.6(5) . . ?
N2 C37 H37 93.5 . . ?
C39 C37 H37 93.5 . . ?
C36 C37 N2 123.7(7) . . ?
C36 C37 C39 121.6(6) . . ?
C36 C37 H37 93.5 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
O4 C48 H48A 110.3 . . ?
O4 C48 H48B 110.3 . . ?
O4 C48 C49 107.1(4) . . ?
H48A C48 H48B 108.5 . . ?
C49 C48 H48A 110.3 . . ?
C49 C48 H48B 110.3 . . ?
C39 C40 H40 118.7 . . ?
C39 C40 C41 122.7(9) . . ?
C41 C40 H40 118.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.8(9) . . ?
C42 C43 H43 119.6 . . ?
C43 C42 H42 121.2 . . ?
C41 C42 C43 117.5(8) . . ?
C41 C42 H42 121.2 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.1(8) . . ?
C42 C41 H41 119.4 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C45 H45A 109.5 . . ?
O2 C45 H45B 109.5 . . ?
C46 C45 O2 110.7(5) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
O2 C44 C12 127.3(6) . . ?
O2 C44 O1 118.3(6) . . ?
O1 C44 C12 114.2(5) . . ?
C39 C38A H38A 120.7 . . ?
C39 C38A C43A 118.5(13) . . ?
C43A C38A H38A 120.7 . . ?
N2 C37A H37A 92.9 . . ?
C39 C37A N2 114.1(7) . . ?
C39 C37A H37A 92.9 . . ?
C36A C37A N2 113.4(7) . . ?
C36A C37A C39 131.7(8) . . ?
C36A C37A H37A 92.9 . . ?
C39 C40A H40A 122.2 . . ?
C41A C40A C39 115.7(11) . . ?
C41A C40A H40A 122.2 . . ?
C38A C43A H43A 119.5 . . ?
C42A C43A C38A 121.0(12) . . ?
C42A C43A H43A 119.5 . . ?
C43A C42A H42A 120.4 . . ?
C43A C42A C41A 119.2(11) . . ?
C41A C42A H42A 120.4 . . ?
C40A C41A H41A 119.2 . . ?
C42A C41A C40A 121.5(12) . . ?
C42A C41A H41A 119.2 . . ?
C37A C36A H36D 109.5 . . ?
C37A C36A H36E 109.5 . . ?
C37A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C44A O5A C45A 99.4(4) . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
O5A C45A H45C 109.0 . . ?
O5A C45A H45D 109.0 . . ?
C46A C45A O5A 113.0(7) . . ?
C46A C45A H45C 109.0 . . ?
C46A C45A H45D 109.0 . . ?
H45C C45A H45D 107.8 . . ?
O5A C44A C12 113.6(7) . . ?
O6A C44A C12 133.5(7) . . ?
O6A C44A O5A 112.9(6) . . ?

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
O4 C47 C12 C11 -56.5(4) . . . . ?
O4 C47 C12 C13 -172.4(3) . . . . ?
O4 C47 C12 C44 74.2(4) . . . . ?
O4 C47 C12 C44A 57.4(6) . . . . ?
N1 C15 C16 C17 173.1(3) . . . . ?
N1 C15 C14 C10 -172.7(3) . . . . ?
N1 C15 C14 C13 6.1(5) . . . . ?
N1 C24 C29 N2 1.3(4) . . . . ?
N1 C24 C29 C28 -179.9(3) . . . . ?
N1 C24 C25 C26 -177.6(3) . . . . ?
N1 C35 C30 N2 -0.5(4) . . . . ?
N1 C35 C30 C31 -179.0(3) . . . . ?
N1 C35 C34 C33 177.6(3) . . . . ?
N2 C29 C28 C27 175.6(3) . . . . ?
N2 C30 C31 C32 -176.5(3) . . . . ?
O3 C47 C12 C11 122.0(4) . . . . ?
O3 C47 C12 C13 6.1(5) . . . . ?
O3 C47 C12 C44 -107.3(5) . . . . ?
O3 C47 C12 C44A -124.1(6) . . . . ?
C15 N1 C24 C29 -177.1(2) . . . . ?
C15 N1 C24 C25 0.9(4) . . . . ?
C15 N1 C35 C30 175.8(2) . . . . ?
C15 N1 C35 C34 -2.0(4) . . . . ?
C15 C16 C17 C18 -176.3(3) . . . . ?
C15 C16 C17 C9 0.3(4) . . . . ?
C15 C14 C10 C9 -0.7(5) . . . . ?
C15 C14 C10 C11 178.8(3) . . . . ?
C15 C14 C13 C12 -166.2(3) . . . . ?
C24 N1 C15 C16 109.0(3) . . . . ?
C24 N1 C15 C14 -77.5(4) . . . . ?
C24 N1 C35 C30 -25.9(4) . . . . ?
C24 N1 C35 C34 156.2(3) . . . . ?
C24 C29 C28 C27 -3.1(5) . . . . ?
C24 C25 C26 C27 -1.8(5) . . . . ?
C16 C15 C14 C10 0.7(5) . . . . ?
C16 C15 C14 C13 179.6(3) . . . . ?
C16 C17 C9 C10 -0.3(4) . . . . ?
C16 C17 C9 C8 179.8(3) . . . . ?
C29 N2 C30 C35 27.1(4) . . . . ?
C29 N2 C30 C31 -154.4(3) . . . . ?
C29 N2 C37 C39 80.4(9) . . . . ?
C29 N2 C37 C36 -111.6(10) . . . . ?
C29 N2 C37A C39 106.0(9) . . . . ?
C29 N2 C37A C36A -83.0(11) . . . . ?
C29 C24 C25 C26 0.3(5) . . . . ?
C29 C28 C27 C26 1.7(5) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C14 C10 C9 C17 0.5(5) . . . . ?
C14 C10 C9 C8 -179.6(3) . . . . ?
C14 C10 C11 C12 -12.5(4) . . . . ?
C18 C17 C9 C10 176.2(3) . . . . ?
C18 C17 C9 C8 -3.7(5) . . . . ?
C18 C23 C22 C21 -1.3(6) . . . . ?
C18 C19 C20 C21 -1.3(6) . . . . ?
C10 C14 C13 C12 12.7(4) . . . . ?
C35 N1 C15 C16 -93.4(3) . . . . ?
C35 N1 C15 C14 80.2(4) . . . . ?
C35 N1 C24 C29 25.6(4) . . . . ?
C35 N1 C24 C25 -156.5(3) . . . . ?
C35 C30 C31 C32 2.0(5) . . . . ?
C35 C34 C33 C32 0.8(6) . . . . ?
C17 C18 C23 C22 -175.4(3) . . . . ?
C17 C18 C19 C20 176.7(3) . . . . ?
C30 N2 C29 C24 -27.5(4) . . . . ?
C30 N2 C29 C28 153.8(3) . . . . ?
C30 N2 C37 C39 -90.6(8) . . . . ?
C30 N2 C37 C36 77.4(10) . . . . ?
C30 N2 C37A C39 -60.7(12) . . . . ?
C30 N2 C37A C36A 110.4(10) . . . . ?
C30 C35 C34 C33 -0.3(5) . . . . ?
C30 C31 C32 C33 -1.5(6) . . . . ?
C9 C10 C11 C12 167.0(3) . . . . ?
C23 C18 C17 C16 130.9(3) . . . . ?
C23 C18 C17 C9 -45.6(4) . . . . ?
C23 C18 C19 C20 -0.4(5) . . . . ?
C23 C22 C21 C20 -0.4(6) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
C6 C5 C4 C3 0.6(8) . . . . ?
C47 O4 C48 C49 -177.4(4) . . . . ?
C47 C12 C11 C10 -99.2(3) . . . . ?
C47 C12 C13 C14 100.1(3) . . . . ?
C47 C12 C44 O2 27.9(8) . . . . ?
C47 C12 C44 O1 -157.2(5) . . . . ?
C47 C12 C44A O5A 53.0(10) . . . . ?
C47 C12 C44A O6A -124.8(11) . . . . ?
C7 C6 C1 C2 -178.3(4) . . . . ?
C7 C6 C5 C4 178.2(4) . . . . ?
C25 C24 C29 N2 -176.7(3) . . . . ?
C25 C24 C29 C28 2.1(4) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C39 C38 C43 C42 -3(3) . . . . ?
C39 C40 C41 C42 -7.4(18) . . . . ?
C39 C38A C43A C42A 3(4) . . . . ?
C39 C40A C41A C42A 17(3) . . . . ?
C19 C18 C17 C16 -46.1(4) . . . . ?
C19 C18 C17 C9 137.4(3) . . . . ?
C19 C18 C23 C22 1.7(5) . . . . ?
C19 C20 C21 C22 1.6(7) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C11 C10 C9 C17 -179.0(3) . . . . ?
C11 C10 C9 C8 0.9(5) . . . . ?
C11 C12 C13 C14 -19.7(4) . . . . ?
C11 C12 C44 O2 150.8(6) . . . . ?
C11 C12 C44 O1 -34.3(8) . . . . ?
C11 C12 C44A O5A 173.3(7) . . . . ?
C11 C12 C44A O6A -4.4(13) . . . . ?
C13 C14 C10 C9 -179.8(3) . . . . ?
C13 C14 C10 C11 -0.2(4) . . . . ?
C13 C12 C11 C10 19.6(4) . . . . ?
C13 C12 C44 O2 -86.8(8) . . . . ?
C13 C12 C44 O1 88.1(6) . . . . ?
C13 C12 C44A O5A -76.4(9) . . . . ?
C13 C12 C44A O6A 105.9(12) . . . . ?
C34 C35 C30 N2 177.4(3) . . . . ?
C34 C35 C30 C31 -1.1(4) . . . . ?
C1 C6 C5 C4 -1.8(7) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C38 C39 C37 N2 3.3(16) . . . . ?
C38 C39 C37 C36 -164.9(14) . . . . ?
C38 C39 C40 C41 6.5(17) . . . . ?
C38 C43 C42 C41 2.2(18) . . . . ?
C37 N2 C29 C24 161.9(5) . . . . ?
C37 N2 C29 C28 -16.9(6) . . . . ?
C37 N2 C30 C35 -160.8(4) . . . . ?
C37 N2 C30 C31 17.7(5) . . . . ?
C37 C39 C38 C43 172.4(15) . . . . ?
C37 C39 C40 C41 -167.1(10) . . . . ?
C5 C6 C1 C2 1.7(6) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C48 O4 C47 O3 3.5(5) . . . . ?
C48 O4 C47 C12 -177.9(3) . . . . ?
C40 C39 C38 C43 -2(2) . . . . ?
C40 C39 C37 N2 176.6(8) . . . . ?
C40 C39 C37 C36 8.3(14) . . . . ?
C43 C42 C41 C40 2.6(17) . . . . ?
C45 O2 C44 C12 177.2(6) . . . . ?
C45 O2 C44 O1 2.5(8) . . . . ?
C44 O2 C45 C46 88.8(7) . . . . ?
C44 C12 C11 C10 143.4(4) . . . . ?
C44 C12 C13 C14 -152.2(4) . . . . ?
C38A C39 C37A N2 -40(2) . . . . ?
C38A C39 C37A C36A 151(2) . . . . ?
C38A C39 C40A C41A -15(3) . . . . ?
C38A C43A C42A C41A -1(3) . . . . ?
C37A N2 C29 C24 164.2(5) . . . . ?
C37A N2 C29 C28 -14.6(6) . . . . ?
C37A N2 C30 C35 -166.9(6) . . . . ?
C37A N2 C30 C31 11.5(7) . . . . ?
C37A C39 C38A C43A -167.0(18) . . . . ?
C37A C39 C40A C41A 157.7(15) . . . . ?
C40A C39 C38A C43A 5(4) . . . . ?
C40A C39 C37A N2 147.1(12) . . . . ?
C40A C39 C37A C36A -22.0(19) . . . . ?
C43A C42A C41A C40A -10(3) . . . . ?
C45A O5A C44A C12 177.3(7) . . . . ?
C45A O5A C44A O6A -4.5(10) . . . . ?
C44A C12 C11 C10 135.0(5) . . . . ?
C44A C12 C13 C14 -126.0(5) . . . . ?
C44A O5A C45A C46A 82.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
