# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 2314804'
loop_
_audit_author_name
_audit_author_address
Zhoujie
;Fuzhou University
China
;
_audit_update_record             
;
2023-12-16 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;
_audit_creation_date             2023-04-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C39 H29 N O5'
_chemical_formula_sum            'C39 H29 N O5'
_chemical_formula_weight         591.669
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.4039(8)
_cell_length_b                   13.9229(12)
_cell_length_c                   16.6050(14)
_cell_angle_alpha                109.969(8)
_cell_angle_beta                 95.072(8)
_cell_angle_gamma                93.817(8)
_cell_volume                     1593.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3083
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.7810
_cell_measurement_theta_min      2.3540
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             620.316
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.1077
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21016
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9993
_diffrn_reflns_theta_full        25.0267
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  78.00   0.50    3.00    --  -10.90  55.00-180.00  174
  2  ω    -81.00 -55.00   0.50    3.00    --  -10.90  55.00  60.00   52
  3  ω    -27.00  77.00   0.50    3.00    --  -10.90  55.00  60.00  208
  4  ω    -29.00  79.00   0.50    3.00    --  -10.90  55.00 -60.00  216
  5  ω    -86.00 -60.00   0.50    3.00    --  -10.90  43.00  90.00   52
  6  ω    -48.00  60.00   0.50    3.00    --  -10.90  43.00  90.00  216
  7  ω     -8.00  76.00   0.50    3.00    --  -10.90  29.00 -60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0230622000
_diffrn_orient_matrix_UB_12      0.0512942000
_diffrn_orient_matrix_UB_13      0.0141348000
_diffrn_orient_matrix_UB_21      0.0325330000
_diffrn_orient_matrix_UB_22      0.0059381000
_diffrn_orient_matrix_UB_23      0.0430821000
_diffrn_orient_matrix_UB_31      0.0880890000
_diffrn_orient_matrix_UB_32      0.0174189000
_diffrn_orient_matrix_UB_33      -0.0062562000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3237
_reflns_number_total             5625
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.4822
_refine_diff_density_min         -0.3678
_refine_diff_density_rms         0.0947
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             8.5962
_refine_ls_goodness_of_fit_ref   1.0203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.0203
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1311P)²+0.1656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2311
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00M(H00M), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C017(H017), C018(H018), C019(H019)
2.b Idealised Me refined as rotating group:
 C015(H01a,H01b,H01c), C016(H01d,H01e,H01f), C01A(H01g,H01h,H01i), C01B(H01j,
 H01k,H01l)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O002 O 0.8058(3) 0.70563(19) 0.14764(18) 0.0621(7) Uani 1.000000 .
O003 O 0.2356(3) 0.5166(2) 0.06576(17) 0.0633(7) Uani 1.000000 .
O004 O 0.8397(4) 0.6567(2) 0.73858(16) 0.0641(7) Uani 1.000000 .
O005 O 0.4587(4) -0.0436(2) 0.2995(2) 0.0866(10) Uani 1.000000 .
O006 O 0.9759(4) -0.0218(2) 0.1546(2) 0.0802(9) Uani 1.000000 .
N001 N 0.6576(4) 0.33127(19) 0.23705(16) 0.0400(7) Uani 1.000000 .
C007 C 0.7146(4) 0.3711(2) 0.3795(2) 0.0396(8) Uani 1.000000 .
C009 C 0.7149(4) 0.5655(2) 0.4299(2) 0.0395(8) Uani 1.000000 .
C00A C 0.7510(4) 0.3724(2) 0.4683(2) 0.0384(8) Uani 1.000000 .
C00B C 0.6629(4) 0.4375(2) 0.2721(2) 0.0393(8) Uani 1.000000 .
C00C C 0.7538(4) 0.5623(2) 0.5120(2) 0.0418(8) Uani 1.000000 .
C00D C 0.6966(4) 0.4649(2) 0.3609(2) 0.0363(7) Uani 1.000000 .
C00E C 0.6181(4) 0.4976(2) 0.2160(2) 0.0395(8) Uani 1.000000 .
C00F C 0.7036(4) 0.1787(2) 0.2781(2) 0.0398(8) Uani 1.000000 .
C00G C 0.4459(4) 0.4771(2) 0.1686(2) 0.0408(8) Uani 1.000000 .
H00G H 0.3611(4) 0.4274(2) 0.1732(2) 0.0489(10) Uiso 1.000000 R
C00H C 0.6288(5) 0.2721(2) 0.1461(2) 0.0410(8) Uani 1.000000 .
C00I C 0.7413(5) 0.5733(2) 0.2107(2) 0.0420(8) Uani 1.000000 .
H00I H 0.8555(5) 0.5876(2) 0.2429(2) 0.0504(10) Uiso 1.000000 R
C00J C 0.7690(4) 0.4702(2) 0.5307(2) 0.0415(8) Uani 1.000000 .
C00K C 0.6906(4) 0.2894(2) 0.3010(2) 0.0396(8) Uani 1.000000 .
C00L C 0.7814(4) 0.6474(3) 0.5889(2) 0.0458(9) Uani 1.000000 .
C00M C 0.5793(5) 0.1166(3) 0.2997(2) 0.0487(9) Uani 1.000000 .
H00M H 0.4868(5) 0.1453(3) 0.3316(2) 0.0584(11) Uiso 1.000000 R
C00N C 0.6946(5) 0.6283(2) 0.1571(2) 0.0453(9) Uani 1.000000 .
C00O C 0.4022(5) 0.5314(3) 0.1146(2) 0.0451(9) Uani 1.000000 .
C00P C 0.8011(4) 0.4918(3) 0.6197(2) 0.0457(9) Uani 1.000000 .
C00Q C 0.8133(4) 0.6070(3) 0.6618(2) 0.0496(9) Uani 1.000000 .
C00R C 0.5246(5) 0.6066(3) 0.1087(2) 0.0479(9) Uani 1.000000 .
H00R H 0.4937(5) 0.6427(3) 0.0725(2) 0.0574(11) Uiso 1.000000 R
C00S C 0.7694(5) 0.2915(3) 0.5002(2) 0.0485(9) Uani 1.000000 .
H00S H 0.7609(5) 0.2241(3) 0.4620(2) 0.0582(11) Uiso 1.000000 R
C00T C 0.8436(5) 0.1342(2) 0.2301(2) 0.0454(9) Uani 1.000000 .
H00T H 0.9314(5) 0.1750(2) 0.2163(2) 0.0545(10) Uiso 1.000000 R
C00U C 0.8142(5) 0.4120(3) 0.6495(2) 0.0530(9) Uani 1.000000 .
H00U H 0.8319(5) 0.4235(3) 0.7083(2) 0.0635(11) Uiso 1.000000 R
C00V C 0.7742(5) 0.7435(3) 0.5839(2) 0.0539(10) Uani 1.000000 .
H00V H 0.7991(5) 0.8023(3) 0.6329(2) 0.0647(11) Uiso 1.000000 R
C00W C 0.8484(5) 0.0297(3) 0.2042(2) 0.0488(9) Uani 1.000000 .
C00X C 0.7242(5) -0.0330(3) 0.2253(2) 0.0506(9) Uani 1.000000 .
H00X H 0.7301(5) -0.1036(3) 0.2070(2) 0.0607(11) Uiso 1.000000 R
C00Y C 0.5902(5) 0.0116(3) 0.2744(2) 0.0523(9) Uani 1.000000 .
C00Z C 0.6985(5) 0.6642(3) 0.4273(2) 0.0499(9) Uani 1.000000 .
H00Z H 0.6675(5) 0.6725(3) 0.3748(2) 0.0599(11) Uiso 1.000000 R
C010 C 0.8004(5) 0.3123(3) 0.5886(2) 0.0547(10) Uani 1.000000 .
H010 H 0.8124(5) 0.2576(3) 0.6082(2) 0.0657(12) Uiso 1.000000 R
C011 C 0.7282(5) 0.7497(3) 0.5026(3) 0.0564(10) Uani 1.000000 .
H011 H 0.7168(5) 0.8142(3) 0.4987(3) 0.0677(12) Uiso 1.000000 R
C012 C 0.7672(6) 0.2729(3) 0.0966(2) 0.0603(10) Uani 1.000000 .
H012 H 0.8787(6) 0.3112(3) 0.1212(2) 0.0723(12) Uiso 1.000000 R
C013 C 0.4660(5) 0.2150(3) 0.1107(3) 0.0644(11) Uani 1.000000 .
H013 H 0.3737(5) 0.2145(3) 0.1451(3) 0.0773(13) Uiso 1.000000 R
C015 C 0.9838(5) 0.7292(3) 0.1923(3) 0.0714(12) Uani 1.000000 .
H01a H 0.9773(6) 0.743(2) 0.2526(4) 0.1071(18) Uiso 1.000000 GR
H01b H 1.0531(13) 0.6720(9) 0.1701(13) 0.1071(18) Uiso 1.000000 GR
H01c H 1.0418(15) 0.7886(14) 0.1845(16) 0.1071(18) Uiso 1.000000 GR
C016 C 0.1122(6) 0.4333(3) 0.0640(3) 0.0739(13) Uani 1.000000 .
H01d H 0.082(3) 0.4437(12) 0.1212(5) 0.1108(19) Uiso 1.000000 GR
H01e H 0.0033(18) 0.4294(15) 0.0265(16) 0.1108(19) Uiso 1.000000 GR
H01f H 0.1678(17) 0.3704(4) 0.0430(19) 0.1108(19) Uiso 1.000000 GR
C017 C 0.7381(7) 0.2157(3) 0.0094(3) 0.0767(13) Uani 1.000000 .
H017 H 0.8302(7) 0.2162(3) -0.0251(3) 0.0920(15) Uiso 1.000000 R
C018 C 0.5767(7) 0.1588(3) -0.0263(3) 0.0764(13) Uani 1.000000 .
H018 H 0.5593(7) 0.1201(3) -0.0850(3) 0.0917(16) Uiso 1.000000 R
C019 C 0.4387(7) 0.1581(3) 0.0236(3) 0.0811(14) Uani 1.000000 .
H019 H 0.3275(7) 0.1195(3) -0.0012(3) 0.0973(16) Uiso 1.000000 R
C01A C 0.4686(7) -0.1491(3) 0.2817(4) 0.0967(17) Uani 1.000000 .
H01g H 0.376(4) -0.1750(7) 0.308(2) 0.145(3) Uiso 1.000000 GR
H01h H 0.449(5) -0.1846(5) 0.2204(4) 0.145(3) Uiso 1.000000 GR
H01i H 0.587(2) -0.1597(4) 0.304(2) 0.145(3) Uiso 1.000000 GR
C01B C 1.1118(8) 0.0395(4) 0.1344(4) 0.115(2) Uani 1.000000 .
H01j H 1.176(4) 0.088(2) 0.1868(4) 0.173(3) Uiso 1.000000 GR
H01k H 1.196(4) -0.0035(6) 0.102(3) 0.173(3) Uiso 1.000000 GR
H01l H 1.0560(10) 0.076(3) 0.101(3) 0.173(3) Uiso 1.000000 GR


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
O002 C00N 1.371(4) . ?
O002 C015 1.413(5) . ?
O003 C00O 1.377(4) . ?
O003 C016 1.418(5) . ?
O004 C00Q 1.216(4) . ?
O005 C00Y 1.380(4) . ?
O005 C01A 1.403(5) . ?
O006 C00W 1.381(4) . ?
O006 C01B 1.411(6) . ?
N001 C00B 1.388(4) . ?
N001 C00H 1.440(4) . ?
N001 C00K 1.386(4) . ?
C007 C00A 1.468(4) . ?
C007 C00D 1.453(4) . ?
C007 C00K 1.395(4) . ?
C009 C00C 1.385(5) . ?
C009 C00D 1.465(4) . ?
C009 C00Z 1.402(5) . ?
C00A C00J 1.391(4) . ?
C00A C00S 1.407(5) . ?
C00B C00D 1.385(4) . ?
C00B C00E 1.482(5) . ?
C00C C00J 1.427(5) . ?
C00C C00L 1.400(5) . ?
C00E C00G 1.396(4) . ?
C00E C00I 1.378(4) . ?
C00F C00K 1.468(4) . ?
C00F C00M 1.374(5) . ?
C00F C00T 1.410(4) . ?
C00G H00G 0.9300 . ?
C00G C00O 1.388(5) . ?
C00H C012 1.372(5) . ?
C00H C013 1.363(5) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.395(5) . ?
C00J C00P 1.400(5) . ?
C00L C00Q 1.506(5) . ?
C00L C00V 1.372(5) . ?
C00M H00M 0.9300 . ?
C00M C00Y 1.387(5) . ?
C00N C00R 1.388(5) . ?
C00O C00R 1.374(5) . ?
C00P C00Q 1.507(5) . ?
C00P C00U 1.367(5) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C010 1.391(5) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.372(5) . ?
C00U H00U 0.9300 . ?
C00U C010 1.401(5) . ?
C00V H00V 0.9300 . ?
C00V C011 1.396(5) . ?
C00W C00X 1.375(5) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.384(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.388(5) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C017 1.382(6) . ?
C013 H013 0.9300 . ?
C013 C019 1.381(6) . ?
C015 H01a 0.9600 . ?
C015 H01b 0.9600 . ?
C015 H01c 0.9600 . ?
C016 H01d 0.9600 . ?
C016 H01e 0.9600 . ?
C016 H01f 0.9600 . ?
C017 H017 0.9300 . ?
C017 C018 1.354(7) . ?
C018 H018 0.9300 . ?
C018 C019 1.373(7) . ?
C019 H019 0.9300 . ?
C01A H01g 0.9600 . ?
C01A H01h 0.9600 . ?
C01A H01i 0.9600 . ?
C01B H01j 0.9600 . ?
C01B H01k 0.9600 . ?
C01B H01l 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
C015 O002 C00N 118.3(3) . . ?
C016 O003 C00O 117.1(3) . . ?
C01A O005 C00Y 119.3(3) . . ?
C01B O006 C00W 116.4(3) . . ?
C00H N001 C00B 124.8(3) . . ?
C00K N001 C00B 111.1(3) . . ?
C00K N001 C00H 124.1(3) . . ?
C00D C007 C00A 121.7(3) . . ?
C00K C007 C00A 130.7(3) . . ?
C00K C007 C00D 107.5(3) . . ?
C00D C009 C00C 114.2(3) . . ?
C00Z C009 C00C 114.5(3) . . ?
C00Z C009 C00D 131.3(3) . . ?
C00J C00A C007 113.9(3) . . ?
C00S C00A C007 130.8(3) . . ?
C00S C00A C00J 115.3(3) . . ?
C00D C00B N001 107.2(3) . . ?
C00E C00B N001 120.3(3) . . ?
C00E C00B C00D 132.2(3) . . ?
C00J C00C C009 124.4(3) . . ?
C00L C00C C009 125.8(3) . . ?
C00L C00C C00J 109.8(3) . . ?
C009 C00D C007 121.5(3) . . ?
C00B C00D C007 107.4(3) . . ?
C00B C00D C009 131.1(3) . . ?
C00G C00E C00B 118.5(3) . . ?
C00I C00E C00B 121.5(3) . . ?
C00I C00E C00G 120.0(3) . . ?
C00M C00F C00K 121.8(3) . . ?
C00T C00F C00K 119.2(3) . . ?
C00T C00F C00M 119.0(3) . . ?
H00G C00G C00E 120.28(19) . . ?
C00O C00G C00E 119.4(3) . . ?
C00O C00G H00G 120.3(2) . . ?
C012 C00H N001 119.3(3) . . ?
C013 C00H N001 119.8(3) . . ?
C013 C00H C012 120.9(3) . . ?
H00I C00I C00E 120.01(19) . . ?
C00N C00I C00E 120.0(3) . . ?
C00N C00I H00I 120.0(2) . . ?
C00C C00J C00A 124.2(3) . . ?
C00P C00J C00A 124.9(3) . . ?
C00P C00J C00C 110.9(3) . . ?
C007 C00K N001 106.7(3) . . ?
C00F C00K N001 120.4(3) . . ?
C00F C00K C007 132.7(3) . . ?
C00Q C00L C00C 107.1(3) . . ?
C00V C00L C00C 118.3(3) . . ?
C00V C00L C00Q 134.5(3) . . ?
H00M C00M C00F 119.66(19) . . ?
C00Y C00M C00F 120.7(3) . . ?
C00Y C00M H00M 119.7(2) . . ?
C00I C00N O002 124.8(3) . . ?
C00R C00N O002 115.1(3) . . ?
C00R C00N C00I 120.1(3) . . ?
C00G C00O O003 123.4(3) . . ?
C00R C00O O003 115.6(3) . . ?
C00R C00O C00G 120.9(3) . . ?
C00Q C00P C00J 106.5(3) . . ?
C00U C00P C00J 118.8(3) . . ?
C00U C00P C00Q 134.7(3) . . ?
C00L C00Q O004 127.2(3) . . ?
C00P C00Q O004 127.1(4) . . ?
C00P C00Q C00L 105.6(3) . . ?
C00O C00R C00N 119.6(3) . . ?
H00R C00R C00N 120.2(2) . . ?
H00R C00R C00O 120.2(2) . . ?
H00S C00S C00A 119.9(2) . . ?
C010 C00S C00A 120.1(3) . . ?
C010 C00S H00S 119.9(2) . . ?
H00T C00T C00F 120.47(19) . . ?
C00W C00T C00F 119.1(3) . . ?
C00W C00T H00T 120.5(2) . . ?
H00U C00U C00P 121.0(2) . . ?
C010 C00U C00P 118.0(3) . . ?
C010 C00U H00U 121.0(2) . . ?
H00V C00V C00L 121.2(2) . . ?
C011 C00V C00L 117.6(3) . . ?
C011 C00V H00V 121.2(2) . . ?
C00T C00W O006 123.6(3) . . ?
C00X C00W O006 114.1(3) . . ?
C00X C00W C00T 122.3(3) . . ?
H00X C00X C00W 120.9(2) . . ?
C00Y C00X C00W 118.3(3) . . ?
C00Y C00X H00X 120.9(2) . . ?
C00M C00Y O005 116.0(3) . . ?
C00X C00Y O005 123.3(3) . . ?
C00X C00Y C00M 120.6(3) . . ?
H00Z C00Z C009 119.7(2) . . ?
C011 C00Z C009 120.6(3) . . ?
C011 C00Z H00Z 119.7(2) . . ?
C00U C010 C00S 122.8(3) . . ?
H010 C010 C00S 118.6(2) . . ?
H010 C010 C00U 118.6(2) . . ?
C00Z C011 C00V 123.0(3) . . ?
H011 C011 C00V 118.5(2) . . ?
H011 C011 C00Z 118.5(2) . . ?
H012 C012 C00H 120.6(2) . . ?
C017 C012 C00H 118.8(4) . . ?
C017 C012 H012 120.6(3) . . ?
H013 C013 C00H 120.1(2) . . ?
C019 C013 C00H 119.8(4) . . ?
C019 C013 H013 120.1(3) . . ?
H01a C015 O002 109.5 . . ?
H01b C015 O002 109.5 . . ?
H01b C015 H01a 109.5 . . ?
H01c C015 O002 109.5 . . ?
H01c C015 H01a 109.5 . . ?
H01c C015 H01b 109.5 . . ?
H01d C016 O003 109.5 . . ?
H01e C016 O003 109.5 . . ?
H01e C016 H01d 109.5 . . ?
H01f C016 O003 109.5 . . ?
H01f C016 H01d 109.5 . . ?
H01f C016 H01e 109.5 . . ?
H017 C017 C012 119.7(3) . . ?
C018 C017 C012 120.7(4) . . ?
C018 C017 H017 119.7(3) . . ?
H018 C018 C017 119.8(3) . . ?
C019 C018 C017 120.3(4) . . ?
C019 C018 H018 119.8(3) . . ?
C018 C019 C013 119.5(4) . . ?
H019 C019 C013 120.2(3) . . ?
H019 C019 C018 120.2(3) . . ?
H01g C01A O005 109.5 . . ?
H01h C01A O005 109.5 . . ?
H01h C01A H01g 109.5 . . ?
H01i C01A O005 109.5 . . ?
H01i C01A H01g 109.5 . . ?
H01i C01A H01h 109.5 . . ?
H01j C01B O006 109.5 . . ?
H01k C01B O006 109.5 . . ?
H01k C01B H01j 109.5 . . ?
H01l C01B O006 109.5 . . ?
H01l C01B H01j 109.5 . . ?
H01l C01B H01k 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O002 C00N C00I C00E 179.3(3) . . . . ?
O002 C00N C00R C00O -179.0(3) . . . . ?
O003 C00O C00G C00E -179.7(3) . . . . ?
O003 C00O C00R C00N 178.6(3) . . . . ?
O004 C00Q C00L C00C -178.8(4) . . . . ?
O004 C00Q C00L C00V 0.9(5) . . . . ?
O004 C00Q C00P C00J 179.9(4) . . . . ?
O004 C00Q C00P C00U -0.1(5) . . . . ?
O005 C00Y C00M C00F 179.9(3) . . . . ?
O005 C00Y C00X C00W -179.9(4) . . . . ?
O006 C00W C00T C00F 177.7(3) . . . . ?
O006 C00W C00X C00Y -179.5(3) . . . . ?
N001 C00B C00D C007 0.8(3) . . . . ?
N001 C00B C00D C009 -179.5(2) . . . . ?
N001 C00B C00E C00G 59.4(3) . . . . ?
N001 C00B C00E C00I -121.4(3) . . . . ?
N001 C00H C012 C017 179.9(3) . . . . ?
N001 C00H C013 C019 -179.8(4) . . . . ?
N001 C00K C007 C00A 179.2(2) . . . . ?
N001 C00K C007 C00D -0.5(3) . . . . ?
N001 C00K C00F C00M -115.2(3) . . . . ?
N001 C00K C00F C00T 62.6(3) . . . . ?
C007 C00A C00J C00C 0.2(3) . . . . ?
C007 C00A C00J C00P 179.0(3) . . . . ?
C007 C00A C00S C010 -178.6(4) . . . . ?
C007 C00D C009 C00C 1.3(3) . . . . ?
C007 C00D C009 C00Z -178.2(3) . . . . ?
C007 C00D C00B C00E 174.3(2) . . . . ?
C007 C00K C00F C00M 68.8(4) . . . . ?
C007 C00K C00F C00T -113.4(4) . . . . ?
C009 C00C C00J C00A 1.7(4) . . . . ?
C009 C00C C00J C00P -177.3(3) . . . . ?
C009 C00C C00L C00Q 178.1(3) . . . . ?
C009 C00C C00L C00V -1.6(4) . . . . ?
C009 C00D C00B C00E -6.0(4) . . . . ?
C009 C00Z C011 C00V -0.3(4) . . . . ?
C00A C00J C00C C00L -179.2(3) . . . . ?
C00A C00J C00P C00Q 179.2(3) . . . . ?
C00A C00J C00P C00U -0.8(4) . . . . ?
C00A C00S C010 C00U 0.1(4) . . . . ?
C00B C00E C00G C00O -179.0(3) . . . . ?
C00B C00E C00I C00N 179.9(3) . . . . ?
C00C C00J C00P C00Q -1.8(3) . . . . ?
C00C C00J C00P C00U 178.2(3) . . . . ?
C00C C00L C00Q C00P -0.1(3) . . . . ?
C00C C00L C00V C011 4.0(4) . . . . ?
C00E C00G C00O C00R -1.5(4) . . . . ?
C00E C00I C00N C00R -0.3(4) . . . . ?
C00F C00M C00Y C00X -1.4(4) . . . . ?
C00F C00T C00W C00X -1.8(4) . . . . ?
C00G C00O C00R C00N 0.3(4) . . . . ?
C00H C012 C017 C018 -0.9(5) . . . . ?
C00H C013 C019 C018 0.6(5) . . . . ?
C00I C00N C00R C00O 0.6(4) . . . . ?
C00J C00P C00Q C00L 1.1(3) . . . . ?
C00J C00P C00U C010 1.9(4) . . . . ?
C00L C00Q C00P C00U -178.9(3) . . . . ?
C00L C00V C011 C00Z -3.2(4) . . . . ?
C00M C00Y C00X C00W 1.6(4) . . . . ?
C00P C00U C010 C00S -1.7(4) . . . . ?
C00T C00W C00X C00Y 0.1(4) . . . . ?
C012 C017 C018 C019 0.7(5) . . . . ?
C013 C019 C018 C017 -0.5(6) . . . . ?

_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 -0.987 0.000 0.500 182.7 43.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2340792'
loop_
_audit_author_name
_audit_author_address
'Jie Zhou'
;Fuzhou University
China
;
_audit_update_record             
;
2024-03-16 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;
_audit_creation_date             2024-01-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H20 O5'
_chemical_formula_sum            'C31 H20 O5'
_chemical_formula_weight         472.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.1607(4)
_cell_length_b                   13.9705(4)
_cell_length_c                   17.2919(5)
_cell_angle_alpha                80.397(2)
_cell_angle_beta                 74.367(3)
_cell_angle_gamma                82.730(3)
_cell_volume                     2322.04(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6673
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      55.0340
_cell_measurement_theta_min      2.3850
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23602
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.919
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  -5.00   0.50    1.00    --   -0.78 -46.00  13.00  134
  2  ω      0.00  25.00   0.50    1.00    --   -0.78 -46.00  13.00   50
  3  ω     -7.00  72.00   0.50    2.00    --   68.44 -46.00  13.00  158
  4  ω     49.00 143.00   0.50    2.00    --   68.44  46.00 163.00  188
  5  ω   -146.00 -46.00   0.50    2.00    --  -70.00 -46.00  13.00  200
  6  ω    -44.00   3.00   0.50    2.00    --  -70.00  46.00 163.00   94
  7  ω      7.00  37.00   0.50    1.00    --   -0.78 -99.00-120.00   60
  8  ω    -25.00  23.00   0.50    1.00    --   -0.78  46.00 163.00   96
  9  ω     31.00  70.00   0.50    1.00    --   -0.78  46.00 163.00   78
 10  ω     89.00 114.00   0.50    2.00    --   68.44  77.00 120.00   50
 11  ω     43.00  92.00   0.50    2.00    --   68.44 -57.00-150.00   98
 12  ω     68.00  93.00   0.50    2.00    --   68.44-125.00  60.00   50
 13  ω     20.00 105.00   0.50    2.00    --   68.44-125.00  30.00  170
 14  ω     56.00 102.00   0.50    2.00    --   68.44-125.00  90.00   92
 15  ω     -9.00  65.00   0.50    2.00    --   68.44 -38.00  30.00  148
 16  ω     -5.00  20.00   0.50    2.00    --   68.44 -57.00-150.00   50
 17  ω     40.00  69.00   0.50    2.00    --   68.44  77.00 120.00   58
 18  ω     91.00 141.00   0.50    2.00    --   68.44 125.00  90.00  100
 19  ω     20.00 108.00   0.50    2.00    --   68.44-125.00 -90.00  176
 20  ω    -93.00 -61.00   0.50    2.00    --  -70.00  77.00-150.00   64
 21  ω    -95.00 -27.00   0.50    2.00    --  -70.00 125.00 150.00  136
 22  ω   -142.00 -90.00   0.50    2.00    --  -70.00 -99.00 120.00  104
 23  ω   -139.00 -86.00   0.50    2.00    --  -70.00-125.00 150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1290204000
_diffrn_orient_matrix_UB_12      -0.0363867000
_diffrn_orient_matrix_UB_13      -0.0016923000
_diffrn_orient_matrix_UB_21      0.0465513000
_diffrn_orient_matrix_UB_22      0.0822833000
_diffrn_orient_matrix_UB_23      -0.0451235000
_diffrn_orient_matrix_UB_31      -0.0076155000
_diffrn_orient_matrix_UB_32      0.0377854000
_diffrn_orient_matrix_UB_33      0.0674975000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6514
_reflns_number_total             8938
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     53.78
_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       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         8938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.103
_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)+(0.0689P)²+0.7958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1582
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C9(H9), C40(H40), C10(H10), C11(H11), C3(H3), C2(H2), C30(H30),
 C4(H4), C25(H25), C61(H61), C34(H34), C62(H62), C45(H45), C38(H38), C69(H69),
 C39(H39), C47(H47), C70(H70), C66(H66), C46(H46), C58(H58), C22(H22), C33(H33),
  C59(H59), C31(H31), C23(H23), C67(H67)
2.b Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C64(H64A,H64B,H64C), C36(H36A,H36B,H36C), C28(H28A,H28B,
 H28C)
;
_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
O20 O 0.88432(18) 1.18135(13) 0.64928(11) 0.0377(5) Uani 1 1 d . . . . .
O56 O 0.62491(19) 0.68612(13) 0.76934(11) 0.0368(4) Uani 1 1 d . . . . .
O52 O 0.5261(2) 0.61677(13) 0.33678(11) 0.0389(5) Uani 1 1 d . . . . .
O54 O 0.2805(2) 0.72110(13) 0.77686(11) 0.0404(5) Uani 1 1 d . . . . .
O63 O 0.3706(2) 0.37522(13) 1.04837(11) 0.0426(5) Uani 1 1 d . . . . .
O18 O 0.58346(19) 1.19524(13) 0.79015(11) 0.0409(5) Uani 1 1 d . . . . .
O71 O 1.04939(19) 0.31470(14) 0.80129(11) 0.0428(5) Uani 1 1 d . . . . .
O16 O 0.4325(2) 1.12436(13) 0.36483(11) 0.0381(5) Uani 1 1 d . . . . .
O27 O 0.2432(2) 0.84039(14) 0.98679(11) 0.0451(5) Uani 1 1 d . . . . .
O35 O 0.9115(2) 0.77060(16) 0.87415(14) 0.0591(6) Uani 1 1 d . . . . .
C7 C 0.5588(2) 1.12980(17) 0.67707(15) 0.0264(5) Uani 1 1 d . . . . .
C6 C 0.6922(2) 1.11761(17) 0.63131(15) 0.0260(5) Uani 1 1 d . . . . .
C5 C 0.7259(2) 1.10879(16) 0.54531(15) 0.0265(5) Uani 1 1 d . . . . .
C12 C 0.3872(3) 1.14006(17) 0.50877(15) 0.0276(6) Uani 1 1 d . . . . .
C14 C 0.6146(3) 1.11599(17) 0.51227(15) 0.0262(5) Uani 1 1 d . . . . .
C13 C 0.4787(2) 1.13216(16) 0.55816(15) 0.0255(5) Uani 1 1 d . . . . .
C8 C 0.4442(2) 1.13953(17) 0.63975(15) 0.0256(5) Uani 1 1 d . . . . .
C19 C 0.8115(2) 1.11350(18) 0.66911(15) 0.0282(6) Uani 1 1 d . . . . .
C42 C 0.5807(3) 0.61061(17) 0.66835(15) 0.0297(6) Uani 1 1 d . . . . .
C50 C 0.5889(3) 0.60759(17) 0.52823(15) 0.0292(6) Uani 1 1 d . . . . .
C15 C 0.4735(3) 1.12535(17) 0.42453(15) 0.0295(6) Uani 1 1 d . . . . .
C26 C 0.4190(3) 0.97709(18) 0.80004(15) 0.0294(6) Uani 1 1 d . . . . .
H26 H 0.446682 0.969344 0.744249 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3015(2) 1.15812(17) 0.67503(16) 0.0288(6) Uani 1 1 d . . . . .
H9 H 0.269283 1.164295 0.731039 0.035 Uiso 1 1 calc R U . . .
C29 C 0.8387(2) 1.02532(18) 0.72416(15) 0.0277(5) Uani 1 1 d . . . . .
C49 C 0.4446(3) 0.62328(17) 0.54718(15) 0.0294(6) Uani 1 1 d . . . . .
C17 C 0.5322(3) 1.13423(18) 0.76686(15) 0.0299(6) Uani 1 1 d . . . . .
C1 C 0.6204(3) 1.11115(17) 0.43124(15) 0.0281(6) Uani 1 1 d . . . . .
C48 C 0.3978(3) 0.63025(17) 0.47676(16) 0.0314(6) Uani 1 1 d . . . . .
C37 C 0.6442(3) 0.60444(17) 0.44485(15) 0.0311(6) Uani 1 1 d . . . . .
C40 C 0.8068(3) 0.59100(18) 0.55435(16) 0.0326(6) Uani 1 1 d . . . . .
H40 H 0.865088 0.586086 0.589774 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2096(3) 1.16717(18) 0.62729(16) 0.0312(6) Uani 1 1 d . . . . .
H10 H 0.114807 1.180399 0.651878 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4488(3) 1.06072(19) 0.82449(15) 0.0300(6) Uani 1 1 d . . . . .
C41 C 0.6625(3) 0.60129(17) 0.58611(15) 0.0289(6) Uani 1 1 d . . . . .
C11 C 0.2496(3) 1.15774(17) 0.54401(16) 0.0306(6) Uani 1 1 d . . . . .
H11 H 0.183624 1.163411 0.513286 0.037 Uiso 1 1 calc R U . . .
C44 C 0.3643(3) 0.63414(17) 0.62450(15) 0.0307(6) Uani 1 1 d . . . . .
C3 C 0.8633(3) 1.08765(18) 0.41024(16) 0.0330(6) Uani 1 1 d . . . . .
H3 H 0.951344 1.076851 0.374619 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4397(3) 0.62743(17) 0.68650(15) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.7467(3) 1.09697(17) 0.37857(16) 0.0321(6) Uani 1 1 d . . . . .
H2 H 0.755597 1.093527 0.322963 0.039 Uiso 1 1 calc R U . . .
C51 C 0.5226(3) 0.61714(17) 0.40757(16) 0.0325(6) Uani 1 1 d . . . . .
C30 C 0.7747(3) 0.94077(19) 0.72941(16) 0.0340(6) Uani 1 1 d . . . . .
H30 H 0.710125 0.941210 0.698501 0.041 Uiso 1 1 calc R U . . .
C57 C 0.3641(3) 0.57207(19) 0.84149(16) 0.0324(6) Uani 1 1 d . . . . .
C4 C 0.8552(3) 1.09350(17) 0.49022(16) 0.0308(6) Uani 1 1 d . . . . .
H4 H 0.936599 1.087250 0.508371 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3501(3) 0.90576(19) 0.85562(15) 0.0338(6) Uani 1 1 d . . . . .
H25 H 0.331387 0.849224 0.837983 0.041 Uiso 1 1 calc R U . . .
C61 C 0.4196(3) 0.40722(19) 0.90095(16) 0.0335(6) Uani 1 1 d . . . . .
H61 H 0.454711 0.341857 0.894657 0.040 Uiso 1 1 calc R U . . .
C65 C 0.7602(3) 0.53693(18) 0.74868(15) 0.0313(6) Uani 1 1 d . . . . .
C55 C 0.6540(3) 0.61536(18) 0.73302(15) 0.0308(6) Uani 1 1 d . . . . .
C34 C 0.9339(3) 1.0225(2) 0.76950(15) 0.0321(6) Uani 1 1 d . . . . .
H34 H 0.979868 1.078810 0.765877 0.039 Uiso 1 1 calc R U . . .
C62 C 0.4170(3) 0.47619(19) 0.83309(16) 0.0328(6) Uani 1 1 d . . . . .
H62 H 0.451734 0.457711 0.780433 0.039 Uiso 1 1 calc R U . . .
C45 C 0.2222(3) 0.65277(18) 0.63064(17) 0.0339(6) Uani 1 1 d . . . . .
H45 H 0.160078 0.660563 0.681642 0.041 Uiso 1 1 calc R U . . .
C38 C 0.7831(3) 0.59403(18) 0.41589(16) 0.0353(6) Uani 1 1 d . . . . .
H38 H 0.824501 0.590899 0.360023 0.042 Uiso 1 1 calc R U . . .
C69 C 0.8597(3) 0.3706(2) 0.74889(16) 0.0348(6) Uani 1 1 d . . . . .
H69 H 0.859089 0.306571 0.737358 0.042 Uiso 1 1 calc R U . . .
C53 C 0.3567(3) 0.64561(19) 0.77039(16) 0.0334(6) Uani 1 1 d . . . . .
C39 C 0.8637(3) 0.58801(18) 0.47243(16) 0.0351(6) Uani 1 1 d . . . . .
H39 H 0.960798 0.581679 0.453157 0.042 Uiso 1 1 calc R U . . .
C47 C 0.2582(3) 0.64926(18) 0.48457(16) 0.0353(6) Uani 1 1 d . . . . .
H47 H 0.220863 0.655106 0.439050 0.042 Uiso 1 1 calc R U . . .
C70 C 0.7633(3) 0.44271(19) 0.73029(15) 0.0322(6) Uani 1 1 d . . . . .
H70 H 0.697882 0.428364 0.704580 0.039 Uiso 1 1 calc R U . . .
C60 C 0.3707(3) 0.43458(19) 0.97775(15) 0.0344(6) Uani 1 1 d . . . . .
C66 C 0.8585(3) 0.5566(2) 0.78552(16) 0.0360(6) Uani 1 1 d . . . . .
H66 H 0.856745 0.619910 0.799234 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3080(3) 0.9164(2) 0.93727(16) 0.0360(6) Uani 1 1 d . . . . .
C46 C 0.1735(3) 0.65964(18) 0.56247(17) 0.0367(7) Uani 1 1 d . . . . .
H46 H 0.077439 0.672077 0.568435 0.044 Uiso 1 1 calc R U . . .
C58 C 0.3142(3) 0.5982(2) 0.91952(16) 0.0353(6) Uani 1 1 d . . . . .
H58 H 0.277539 0.663185 0.925992 0.042 Uiso 1 1 calc R U . . .
C68 C 0.9586(3) 0.3915(2) 0.78471(16) 0.0351(6) Uani 1 1 d . . . . .
C22 C 0.4059(3) 1.0698(2) 0.90701(17) 0.0400(7) Uani 1 1 d . . . . .
H22 H 0.425314 1.125852 0.925009 0.048 Uiso 1 1 calc R U . . .
C33 C 0.9627(3) 0.9383(2) 0.82006(16) 0.0376(7) Uani 1 1 d . . . . .
H33 H 1.027476 0.937138 0.850925 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8955(3) 0.8561(2) 0.82478(18) 0.0409(7) Uani 1 1 d . . . . .
C59 C 0.3176(3) 0.5310(2) 0.98678(17) 0.0392(7) Uani 1 1 d . . . . .
H59 H 0.284003 0.549783 1.039403 0.047 Uiso 1 1 calc R U . . .
C31 C 0.8033(3) 0.8571(2) 0.77841(18) 0.0420(7) Uani 1 1 d . . . . .
H31 H 0.759927 0.799948 0.780488 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3358(3) 0.9990(2) 0.96302(17) 0.0420(7) Uani 1 1 d . . . . .
H23 H 0.306736 1.006712 1.018796 0.050 Uiso 1 1 calc R U . . .
C67 C 0.9586(3) 0.4853(2) 0.80236(16) 0.0384(7) Uani 1 1 d . . . . .
H67 H 1.026769 0.500192 0.825769 0.046 Uiso 1 1 calc R U . . .
C72 C 1.1583(3) 0.3348(2) 0.83281(19) 0.0510(8) Uani 1 1 d . . . . .
H72A H 1.215585 0.381019 0.793030 0.077 Uiso 1 1 calc R U . . .
H72B H 1.214365 0.274099 0.843693 0.077 Uiso 1 1 calc R U . . .
H72C H 1.119472 0.362891 0.883244 0.077 Uiso 1 1 calc R U . . .
C64 C 0.4284(3) 0.2772(2) 1.04276(18) 0.0471(8) Uani 1 1 d . . . . .
H64A H 0.522229 0.277361 1.008143 0.071 Uiso 1 1 calc R U . . .
H64B H 0.372777 0.243486 1.019263 0.071 Uiso 1 1 calc R U . . .
H64C H 0.429712 0.243438 1.097014 0.071 Uiso 1 1 calc R U . . .
C36 C 0.9969(4) 0.7669(3) 0.9272(2) 0.0612(9) Uani 1 1 d . . . . .
H36A H 1.089403 0.781846 0.895589 0.092 Uiso 1 1 calc R U . . .
H36B H 1.000944 0.701519 0.958034 0.092 Uiso 1 1 calc R U . . .
H36C H 0.959556 0.814800 0.964707 0.092 Uiso 1 1 calc R U . . .
C28 C 0.1970(4) 0.8465(3) 1.07171(18) 0.0630(10) Uani 1 1 d . . . . .
H28A H 0.128763 0.902431 1.080735 0.095 Uiso 1 1 calc R U . . .
H28B H 0.275094 0.854784 1.092416 0.095 Uiso 1 1 calc R U . . .
H28C H 0.155588 0.786628 1.100192 0.095 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
O20 C19 1.223(3) . ?
O56 C55 1.222(3) . ?
O52 C51 1.216(3) . ?
O54 C53 1.229(3) . ?
O63 C60 1.357(3) . ?
O63 C64 1.428(3) . ?
O18 C17 1.225(3) . ?
O71 C68 1.369(3) . ?
O71 C72 1.434(3) . ?
O16 C15 1.215(3) . ?
O27 C24 1.365(3) . ?
O27 C28 1.430(3) . ?
O35 C32 1.367(3) . ?
O35 C36 1.414(4) . ?
C7 C6 1.379(3) . ?
C7 C8 1.458(3) . ?
C7 C17 1.513(3) . ?
C6 C5 1.456(3) . ?
C6 C19 1.516(3) . ?
C5 C14 1.384(3) . ?
C5 C4 1.415(4) . ?
C12 C13 1.406(3) . ?
C12 C15 1.516(4) . ?
C12 C11 1.375(4) . ?
C14 C13 1.406(3) . ?
C14 C1 1.399(3) . ?
C13 C8 1.377(3) . ?
C8 C9 1.423(3) . ?
C19 C29 1.471(3) . ?
C42 C41 1.459(4) . ?
C42 C43 1.379(4) . ?
C42 C55 1.515(3) . ?
C50 C49 1.411(4) . ?
C50 C37 1.405(3) . ?
C50 C41 1.388(3) . ?
C15 C1 1.513(3) . ?
C26 H26 0.9500 . ?
C26 C21 1.400(3) . ?
C26 C25 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C29 C30 1.397(3) . ?
C29 C34 1.393(3) . ?
C49 C48 1.407(3) . ?
C49 C44 1.387(4) . ?
C17 C21 1.480(4) . ?
C1 C2 1.372(4) . ?
C48 C51 1.506(4) . ?
C48 C47 1.383(4) . ?
C37 C51 1.520(3) . ?
C37 C38 1.362(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.418(4) . ?
C40 C39 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(4) . ?
C21 C22 1.398(4) . ?
C11 H11 0.9500 . ?
C44 C43 1.462(3) . ?
C44 C45 1.413(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.417(4) . ?
C3 C4 1.379(3) . ?
C43 C53 1.513(4) . ?
C2 H2 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.373(4) . ?
C57 C62 1.395(4) . ?
C57 C53 1.477(4) . ?
C57 C58 1.400(4) . ?
C4 H4 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.388(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.392(4) . ?
C61 C60 1.387(4) . ?
C65 C55 1.482(4) . ?
C65 C70 1.399(3) . ?
C65 C66 1.397(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.393(4) . ?
C62 H62 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.381(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.422(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.375(4) . ?
C69 C68 1.396(3) . ?
C39 H39 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.409(4) . ?
C70 H70 0.9500 . ?
C60 C59 1.404(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.385(4) . ?
C24 C23 1.390(4) . ?
C46 H46 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.372(4) . ?
C68 C67 1.394(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.389(4) . ?
C32 C31 1.385(4) . ?
C59 H59 0.9500 . ?
C31 H31 0.9500 . ?
C23 H23 0.9500 . ?
C67 H67 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C60 O63 C64 117.1(2) . . ?
C68 O71 C72 117.1(2) . . ?
C24 O27 C28 118.0(2) . . ?
C32 O35 C36 117.9(3) . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 C17 119.2(2) . . ?
C8 C7 C17 120.0(2) . . ?
C7 C6 C5 122.4(2) . . ?
C7 C6 C19 120.8(2) . . ?
C5 C6 C19 116.8(2) . . ?
C14 C5 C6 115.2(2) . . ?
C14 C5 C4 114.9(2) . . ?
C4 C5 C6 129.9(2) . . ?
C13 C12 C15 106.6(2) . . ?
C11 C12 C13 117.8(2) . . ?
C11 C12 C15 135.6(2) . . ?
C5 C14 C13 122.4(2) . . ?
C5 C14 C1 126.0(2) . . ?
C1 C14 C13 111.6(2) . . ?
C12 C13 C14 110.3(2) . . ?
C8 C13 C12 126.3(2) . . ?
C8 C13 C14 123.4(2) . . ?
C13 C8 C7 115.7(2) . . ?
C13 C8 C9 115.0(2) . . ?
C9 C8 C7 129.3(2) . . ?
O20 C19 C6 118.5(2) . . ?
O20 C19 C29 123.3(2) . . ?
C29 C19 C6 118.2(2) . . ?
C41 C42 C55 118.7(2) . . ?
C43 C42 C41 121.9(2) . . ?
C43 C42 C55 118.9(2) . . ?
C37 C50 C49 111.2(2) . . ?
C41 C50 C49 122.4(2) . . ?
C41 C50 C37 126.3(2) . . ?
O16 C15 C12 127.0(2) . . ?
O16 C15 C1 127.7(2) . . ?
C1 C15 C12 105.31(19) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C21 121.1(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.2 . . ?
C30 C29 C19 120.9(2) . . ?
C34 C29 C19 120.8(2) . . ?
C34 C29 C30 118.2(2) . . ?
C48 C49 C50 110.3(2) . . ?
C44 C49 C50 123.3(2) . . ?
C44 C49 C48 126.4(3) . . ?
O18 C17 C7 120.0(2) . . ?
O18 C17 C21 121.8(2) . . ?
C21 C17 C7 118.2(2) . . ?
C14 C1 C15 106.2(2) . . ?
C2 C1 C14 118.3(2) . . ?
C2 C1 C15 135.4(2) . . ?
C49 C48 C51 106.9(2) . . ?
C47 C48 C49 117.5(3) . . ?
C47 C48 C51 135.5(2) . . ?
C50 C37 C51 106.1(2) . . ?
C38 C37 C50 118.6(2) . . ?
C38 C37 C51 135.3(2) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.9(2) . . ?
C9 C10 H10 118.3 . . ?
C9 C10 C11 123.3(2) . . ?
C11 C10 H10 118.3 . . ?
C26 C21 C17 121.9(2) . . ?
C22 C21 C26 117.9(2) . . ?
C22 C21 C17 120.1(2) . . ?
C50 C41 C42 115.6(2) . . ?
C50 C41 C40 113.9(2) . . ?
C40 C41 C42 130.4(2) . . ?
C12 C11 C10 117.9(2) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C49 C44 C43 115.3(2) . . ?
C49 C44 C45 114.8(2) . . ?
C45 C44 C43 129.9(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C4 C3 C2 123.2(2) . . ?
C42 C43 C44 121.6(2) . . ?
C42 C43 C53 121.5(2) . . ?
C44 C43 C53 116.8(2) . . ?
C1 C2 C3 117.5(2) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
O52 C51 C48 127.6(2) . . ?
O52 C51 C37 127.0(3) . . ?
C48 C51 C37 105.4(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.4 . . ?
C62 C57 C53 121.6(2) . . ?
C62 C57 C58 118.8(2) . . ?
C58 C57 C53 119.5(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C60 C61 C62 119.6(2) . . ?
C70 C65 C55 122.5(2) . . ?
C66 C65 C55 119.0(2) . . ?
C66 C65 C70 118.5(2) . . ?
O56 C55 C42 117.9(2) . . ?
O56 C55 C65 122.2(2) . . ?
C65 C55 C42 119.8(2) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(2) . . ?
C33 C34 H34 119.5 . . ?
C57 C62 H62 119.6 . . ?
C61 C62 C57 120.8(2) . . ?
C61 C62 H62 119.6 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C37 C38 H38 121.3 . . ?
C37 C38 C39 117.5(2) . . ?
C39 C38 H38 121.3 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0(2) . . ?
C68 C69 H69 120.0 . . ?
O54 C53 C43 118.2(2) . . ?
O54 C53 C57 121.6(3) . . ?
C57 C53 C43 120.2(2) . . ?
C40 C39 C38 122.8(3) . . ?
C40 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C48 C47 H47 121.2 . . ?
C48 C47 C46 117.6(2) . . ?
C46 C47 H47 121.2 . . ?
C65 C70 H70 119.5 . . ?
C69 C70 C65 120.9(2) . . ?
C69 C70 H70 119.5 . . ?
O63 C60 C61 125.3(2) . . ?
O63 C60 C59 114.6(2) . . ?
C61 C60 C59 120.0(2) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.1(2) . . ?
C67 C66 H66 119.5 . . ?
O27 C24 C25 115.0(2) . . ?
O27 C24 C23 125.1(2) . . ?
C25 C24 C23 119.9(3) . . ?
C45 C46 C47 123.7(3) . . ?
C45 C46 H46 118.1 . . ?
C47 C46 H46 118.1 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 H58 119.6 . . ?
O71 C68 C69 115.5(2) . . ?
O71 C68 C67 124.5(2) . . ?
C67 C68 C69 120.0(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C34 C33 H33 120.4 . . ?
C32 C33 C34 119.2(2) . . ?
C32 C33 H33 120.4 . . ?
O35 C32 C33 124.6(2) . . ?
O35 C32 C31 115.0(3) . . ?
C31 C32 C33 120.4(3) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 119.9(3) . . ?
C58 C59 H59 120.0 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.6(2) . . ?
C22 C23 H23 120.2 . . ?
C66 C67 C68 119.5(2) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
O71 C72 H72A 109.5 . . ?
O71 C72 H72B 109.5 . . ?
O71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O63 C64 H64A 109.5 . . ?
O63 C64 H64B 109.5 . . ?
O63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O35 C36 H36A 109.5 . . ?
O35 C36 H36B 109.5 . . ?
O35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O20 C19 C29 C30 -164.0(3) . . . . ?
O20 C19 C29 C34 12.9(4) . . . . ?
O63 C60 C59 C58 179.1(2) . . . . ?
O18 C17 C21 C26 -163.7(2) . . . . ?
O18 C17 C21 C22 11.5(4) . . . . ?
O71 C68 C67 C66 -177.6(3) . . . . ?
O16 C15 C1 C14 -178.5(2) . . . . ?
O16 C15 C1 C2 2.4(5) . . . . ?
O27 C24 C23 C22 178.1(3) . . . . ?
O35 C32 C31 C30 177.0(3) . . . . ?
C7 C6 C5 C14 1.6(3) . . . . ?
C7 C6 C5 C4 -178.1(2) . . . . ?
C7 C6 C19 O20 -110.7(3) . . . . ?
C7 C6 C19 C29 72.9(3) . . . . ?
C7 C8 C9 C10 178.3(2) . . . . ?
C7 C17 C21 C26 13.6(3) . . . . ?
C7 C17 C21 C22 -171.2(2) . . . . ?
C6 C7 C8 C13 2.3(3) . . . . ?
C6 C7 C8 C9 -175.9(2) . . . . ?
C6 C7 C17 O18 56.7(3) . . . . ?
C6 C7 C17 C21 -120.6(3) . . . . ?
C6 C5 C14 C13 0.9(3) . . . . ?
C6 C5 C14 C1 179.1(2) . . . . ?
C6 C5 C4 C3 -179.8(2) . . . . ?
C6 C19 C29 C30 12.2(4) . . . . ?
C6 C19 C29 C34 -170.9(2) . . . . ?
C5 C6 C19 O20 68.9(3) . . . . ?
C5 C6 C19 C29 -107.5(3) . . . . ?
C5 C14 C13 C12 177.7(2) . . . . ?
C5 C14 C13 C8 -1.8(4) . . . . ?
C5 C14 C1 C15 -178.5(2) . . . . ?
C5 C14 C1 C2 0.7(4) . . . . ?
C12 C13 C8 C7 -179.3(2) . . . . ?
C12 C13 C8 C9 -0.8(3) . . . . ?
C12 C15 C1 C14 0.9(2) . . . . ?
C12 C15 C1 C2 -178.2(3) . . . . ?
C14 C5 C4 C3 0.5(3) . . . . ?
C14 C13 C8 C7 0.2(3) . . . . ?
C14 C13 C8 C9 178.7(2) . . . . ?
C14 C1 C2 C3 0.3(3) . . . . ?
C13 C12 C15 O16 178.0(2) . . . . ?
C13 C12 C15 C1 -1.3(2) . . . . ?
C13 C12 C11 C10 0.3(3) . . . . ?
C13 C14 C1 C15 -0.2(3) . . . . ?
C13 C14 C1 C2 179.1(2) . . . . ?
C13 C8 C9 C10 0.1(3) . . . . ?
C8 C7 C6 C5 -3.2(4) . . . . ?
C8 C7 C6 C19 176.4(2) . . . . ?
C8 C7 C17 O18 -122.5(3) . . . . ?
C8 C7 C17 C21 60.1(3) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C19 C6 C5 C14 -178.0(2) . . . . ?
C19 C6 C5 C4 2.3(4) . . . . ?
C19 C29 C30 C31 177.6(3) . . . . ?
C19 C29 C34 C33 -178.3(2) . . . . ?
C42 C43 C53 O54 123.9(3) . . . . ?
C42 C43 C53 C57 -58.5(3) . . . . ?
C50 C49 C48 C51 0.5(3) . . . . ?
C50 C49 C48 C47 -177.7(2) . . . . ?
C50 C49 C44 C43 -0.5(3) . . . . ?
C50 C49 C44 C45 177.8(2) . . . . ?
C50 C37 C51 O52 -178.5(2) . . . . ?
C50 C37 C51 C48 1.6(2) . . . . ?
C50 C37 C38 C39 -0.7(4) . . . . ?
C15 C12 C13 C14 1.3(3) . . . . ?
C15 C12 C13 C8 -179.2(2) . . . . ?
C15 C12 C11 C10 -180.0(2) . . . . ?
C15 C1 C2 C3 179.3(2) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C26 C25 C24 O27 -178.8(2) . . . . ?
C26 C25 C24 C23 -0.2(4) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C29 C34 C33 C32 0.3(4) . . . . ?
C49 C50 C37 C51 -1.4(3) . . . . ?
C49 C50 C37 C38 177.2(2) . . . . ?
C49 C50 C41 C42 0.8(3) . . . . ?
C49 C50 C41 C40 -176.5(2) . . . . ?
C49 C48 C51 O52 178.8(2) . . . . ?
C49 C48 C51 C37 -1.2(2) . . . . ?
C49 C48 C47 C46 -0.4(3) . . . . ?
C49 C44 C43 C42 -0.5(3) . . . . ?
C49 C44 C43 C53 176.0(2) . . . . ?
C49 C44 C45 C46 -0.5(3) . . . . ?
C17 C7 C6 C5 177.5(2) . . . . ?
C17 C7 C6 C19 -2.9(3) . . . . ?
C17 C7 C8 C13 -178.5(2) . . . . ?
C17 C7 C8 C9 3.3(4) . . . . ?
C17 C21 C22 C23 -175.6(3) . . . . ?
C1 C14 C13 C12 -0.7(3) . . . . ?
C1 C14 C13 C8 179.7(2) . . . . ?
C48 C49 C44 C43 -177.5(2) . . . . ?
C48 C49 C44 C45 0.8(4) . . . . ?
C48 C47 C46 C45 0.6(4) . . . . ?
C37 C50 C49 C48 0.6(3) . . . . ?
C37 C50 C49 C44 -176.8(2) . . . . ?
C37 C50 C41 C42 177.5(2) . . . . ?
C37 C50 C41 C40 0.2(4) . . . . ?
C37 C38 C39 C40 0.9(4) . . . . ?
C21 C26 C25 C24 0.5(4) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C41 C42 C43 C44 1.7(4) . . . . ?
C41 C42 C43 C53 -174.7(2) . . . . ?
C41 C42 C55 O56 123.0(3) . . . . ?
C41 C42 C55 C65 -55.2(3) . . . . ?
C41 C50 C49 C48 177.7(2) . . . . ?
C41 C50 C49 C44 0.3(4) . . . . ?
C41 C50 C37 C51 -178.4(2) . . . . ?
C41 C50 C37 C38 0.2(4) . . . . ?
C41 C40 C39 C38 -0.6(4) . . . . ?
C11 C12 C13 C14 -178.9(2) . . . . ?
C11 C12 C13 C8 0.6(4) . . . . ?
C11 C12 C15 O16 -1.7(5) . . . . ?
C11 C12 C15 C1 178.9(3) . . . . ?
C44 C49 C48 C51 177.8(2) . . . . ?
C44 C49 C48 C47 -0.4(4) . . . . ?
C44 C43 C53 O54 -52.7(3) . . . . ?
C44 C43 C53 C57 125.0(2) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C43 C42 C41 C50 -1.8(3) . . . . ?
C43 C42 C41 C40 175.0(2) . . . . ?
C43 C42 C55 O56 -48.9(3) . . . . ?
C43 C42 C55 C65 132.8(3) . . . . ?
C43 C44 C45 C46 177.5(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C51 C48 C47 C46 -177.8(2) . . . . ?
C51 C37 C38 C39 177.3(2) . . . . ?
C30 C29 C34 C33 -1.3(4) . . . . ?
C57 C58 C59 C60 -0.5(4) . . . . ?
C4 C5 C14 C13 -179.3(2) . . . . ?
C4 C5 C14 C1 -1.1(4) . . . . ?
C4 C3 C2 C1 -0.9(4) . . . . ?
C25 C26 C21 C17 175.0(2) . . . . ?
C25 C26 C21 C22 -0.3(4) . . . . ?
C25 C24 C23 C22 -0.3(4) . . . . ?
C61 C60 C59 C58 0.0(4) . . . . ?
C65 C66 C67 C68 -2.1(4) . . . . ?
C55 C42 C41 C50 -173.5(2) . . . . ?
C55 C42 C41 C40 3.3(4) . . . . ?
C55 C42 C43 C44 173.4(2) . . . . ?
C55 C42 C43 C53 -3.0(3) . . . . ?
C55 C65 C70 C69 -177.1(3) . . . . ?
C55 C65 C66 C67 179.1(3) . . . . ?
C34 C29 C30 C31 0.6(4) . . . . ?
C34 C33 C32 O35 -177.6(3) . . . . ?
C34 C33 C32 C31 1.5(4) . . . . ?
C62 C57 C53 O54 161.0(2) . . . . ?
C62 C57 C53 C43 -16.5(4) . . . . ?
C62 C57 C58 C59 0.3(4) . . . . ?
C62 C61 C60 O63 -178.3(2) . . . . ?
C62 C61 C60 C59 0.7(4) . . . . ?
C45 C44 C43 C42 -178.5(2) . . . . ?
C45 C44 C43 C53 -2.0(4) . . . . ?
C38 C37 C51 O52 3.4(5) . . . . ?
C38 C37 C51 C48 -176.6(3) . . . . ?
C69 C68 C67 C66 1.2(4) . . . . ?
C53 C57 C62 C61 -178.2(2) . . . . ?
C53 C57 C58 C59 178.9(2) . . . . ?
C39 C40 C41 C42 -176.8(2) . . . . ?
C39 C40 C41 C50 0.1(3) . . . . ?
C47 C48 C51 O52 -3.5(4) . . . . ?
C47 C48 C51 C37 176.4(3) . . . . ?
C70 C65 C55 O56 157.5(3) . . . . ?
C70 C65 C55 C42 -24.3(4) . . . . ?
C70 C65 C66 C67 1.1(4) . . . . ?
C70 C69 C68 O71 179.6(2) . . . . ?
C70 C69 C68 C67 0.7(4) . . . . ?
C60 C61 C62 C57 -0.9(4) . . . . ?
C66 C65 C55 O56 -20.4(4) . . . . ?
C66 C65 C55 C42 157.7(2) . . . . ?
C66 C65 C70 C69 0.8(4) . . . . ?
C58 C57 C62 C61 0.4(4) . . . . ?
C58 C57 C53 O54 -17.5(4) . . . . ?
C58 C57 C53 C43 164.9(2) . . . . ?
C68 C69 C70 C65 -1.7(4) . . . . ?
C33 C32 C31 C30 -2.1(4) . . . . ?
C72 O71 C68 C69 175.7(2) . . . . ?
C72 O71 C68 C67 -5.4(4) . . . . ?
C64 O63 C60 C61 1.4(4) . . . . ?
C64 O63 C60 C59 -177.6(2) . . . . ?
C36 O35 C32 C33 3.4(4) . . . . ?
C36 O35 C32 C31 -175.7(3) . . . . ?
C28 O27 C24 C25 -180.0(3) . . . . ?
C28 O27 C24 C23 1.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.900
_oxdiff_exptl_absorpt_empirical_full_min 0.257
