# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 2131662'
loop_
_audit_author_name
_audit_author_address
'Qing He'
;Hunan University
China
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H48 O12, C H4 O'
_chemical_formula_sum            'C55 H52 O13'
_chemical_formula_weight         920.96
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.419(2)
_cell_length_b                   13.595(4)
_cell_length_c                   14.559(3)
_cell_angle_alpha                94.620(6)
_cell_angle_beta                 105.872(4)
_cell_angle_gamma                95.372(6)
_cell_volume                     2527.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    507
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1551 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.4656.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28212
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                10064
_reflns_number_total             12494
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         12494
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.102
_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)+(0.1035P)²+0.5976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1901
_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, All O(H,H) groups
2. Restrained distances
 C46-C45 = C45A-C46A
 1.5 with sigma of 0.02
 O10-C45A
 1.43 with sigma of 0.01
 C28-C29 = C44-C45A
 2.8 with sigma of 0.02
 C46A-C45A \\sim C46A-C45
 with sigma of 0.02
 O10-C45A \\sim O10-C45
 with sigma of 0.02
 C52-C47 \\sim C52-C47A
 with sigma of 0.02
 O11-C47 \\sim O11-C47A
 with sigma of 0.02
 O11A-C47 \\sim O11A-C47A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C52-C48 \\sim C52-C48A
 with sigma of 0.04
 O11A-C48 \\sim O11A-C48A
 with sigma of 0.04
 C51-C49 \\sim C51-C49A
 with sigma of 0.04
 C51-C50 \\sim C51-C50A
 with sigma of 0.02
 O11-C48 \\sim O11-C48A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C48-C50 \\sim C48A-C50A
 with sigma of 0.04
 C50-C49 \\sim C50A-C49A
 with sigma of 0.02
 O13-C55 \\sim O13-C55A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O13 \\sim O11: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C46A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
C45 \\sim C46 \\sim C45A \\sim C46A: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 O13, O11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C51, O11, C45, C50, C49, C46, C48, C47, O11A, C45A, C50A, C46A, C49A, C48A,
 C47A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C46A)=Sof(H46C)=Sof(H46D)=1-FVAR(1)
 Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(1)
 Sof(O11A)=1-FVAR(2)
 Sof(O11)=FVAR(2)
 Sof(H51A)=Sof(C50A)=Sof(H50A)=Sof(C49A)=Sof(H49A)=Sof(C48A)=Sof(H48A)=
 Sof(C47A)=1-FVAR(3)
 Sof(H51)=Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=Sof(C48)=Sof(H48)=Sof(C47)=FVAR(3)
 Sof(C45)=Sof(H45A)=Sof(H45B)=1-FVAR(4)
 Sof(C45A)=Sof(H45C)=Sof(H45D)=FVAR(4)
 Sof(H13B)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(5)
 Sof(H13A)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C27(H27A,H27B), C53(H53A,H53B), C17(H17A,H17B),
 C38(H38A,H38B), C35(H35A,H35B), C28(H28A,H28B), C2(H2A,H2B), C20(H20A,H20B),
 C45(H45A,H45B), C46(H46A,H46B), C45A(H45C,H45D), C46A(H46C,H46D)
6.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C30(H30), C13(H13), C23(H23), C22(H22), C32(H32), C25(H25), C6(H6),
 C14(H14), C7(H7), C12(H12), C33(H33), C5(H5), C40(H40), C4(H4), C41(H41),
 C51(H51), C51(H51A), C15(H15), C31(H31), C43(H43), C24(H24), C50(H50),
 C49(H49), C48(H48), C50A(H50A), C49A(H49A), C48A(H48A)
6.c Tetrahedral OH refined with riding coordinates:
 O13(H13A), O13(H13B)
6.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C55A(H55D,H55E,H55F)
;
_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
O9 O 0.70114(9) 0.16837(8) 0.59009(8) 0.0319(2) Uani 1 1 d . . . . .
O4 O 0.50774(9) 0.48754(8) 0.24750(7) 0.0328(2) Uani 1 1 d . . . . .
O2 O 0.37959(10) 0.19474(8) 0.09325(8) 0.0382(3) Uani 1 1 d . . . . .
O8 O 0.79715(8) 0.46724(8) 0.68446(8) 0.0333(2) Uani 1 1 d . . . . .
O10 O 0.58006(12) 0.02438(10) 0.64049(15) 0.0646(5) Uani 1 1 d D . . . .
O1 O 0.37479(8) 0.28898(8) 0.25620(7) 0.0307(2) Uani 1 1 d . . . . .
O6 O 0.95417(9) 0.61695(8) 0.48712(9) 0.0396(3) Uani 1 1 d . . . . .
O5 O 0.75935(8) 0.53468(8) 0.38162(8) 0.0317(2) Uani 1 1 d . . . . .
O7 O 0.96802(9) 0.57930(9) 0.67274(9) 0.0416(3) Uani 1 1 d . . . . .
O3 O 0.44199(10) 0.39169(8) 0.07913(8) 0.0400(3) Uani 1 1 d . . . . .
O12 O 0.36574(8) 0.23229(8) 0.52164(9) 0.0348(2) Uani 1 1 d . . . . .
O13 O 0.58508(18) 0.21078(19) 0.20888(18) 0.0967(7) Uani 1 1 d D . . . .
H13A H 0.529517 0.232720 0.187235 0.145 Uiso 0.712(6) 1 calc R U P A 1
H13B H 0.525691 0.209331 0.173417 0.145 Uiso 0.288(6) 1 calc R U P A 2
C37 C 0.61184(11) 0.30852(11) 0.53730(10) 0.0276(3) Uani 1 1 d . . . . .
C16 C 0.45686(12) 0.54037(11) 0.17649(11) 0.0312(3) Uani 1 1 d . . . . .
C52 C 0.28510(14) 0.15661(12) 0.51015(15) 0.0444(4) Uani 1 1 d D . . . .
C19 C 0.65602(11) 0.46021(10) 0.47232(10) 0.0272(3) Uani 1 1 d . . . . .
C9 C 0.40883(17) 0.22464(14) 0.01050(13) 0.0470(4) Uani 1 1 d . . . . .
H9A H 0.369287 0.179989 -0.045655 0.056 Uiso 1 1 calc R U . . .
H9B H 0.482203 0.218213 0.019658 0.056 Uiso 1 1 calc R U . . .
C42 C 0.8324(3) 0.0115(2) 0.81727(18) 0.0713(7) Uani 1 1 d . . . . .
H42 H 0.862384 -0.024227 0.867490 0.086 Uiso 1 1 calc R U . . .
C30 C 1.07507(15) 0.51965(17) 0.81839(16) 0.0565(5) Uani 1 1 d . . . . .
H30 H 1.136470 0.553796 0.813535 0.068 Uiso 1 1 calc R U . . .
C8 C 0.28395(13) 0.21730(11) 0.10007(11) 0.0335(3) Uani 1 1 d . . . . .
C13 C 0.34896(16) 0.63217(15) 0.02291(14) 0.0513(5) Uani 1 1 d . . . . .
H13 H 0.311861 0.662844 -0.028372 0.062 Uiso 1 1 calc R U . . .
C21 C 0.80409(12) 0.62127(11) 0.35816(12) 0.0329(3) Uani 1 1 d . . . . .
C44 C 0.68154(17) 0.04198(13) 0.69339(16) 0.0478(4) Uani 1 1 d D . . . .
C10 C 0.39050(17) 0.32948(13) -0.00789(12) 0.0446(4) Uani 1 1 d . . . . .
H10A H 0.418603 0.348694 -0.059409 0.054 Uiso 1 1 calc R U . . .
H10B H 0.316327 0.335282 -0.026228 0.054 Uiso 1 1 calc R U . . .
C23 C 0.79238(17) 0.75042(16) 0.25405(15) 0.0521(5) Uani 1 1 d . . . . .
H23 H 0.755635 0.778629 0.200826 0.063 Uiso 1 1 calc R U . . .
C22 C 0.75003(14) 0.66266(14) 0.27918(13) 0.0415(4) Uani 1 1 d . . . . .
H22 H 0.684901 0.631906 0.242397 0.050 Uiso 1 1 calc R U . . .
C32 C 0.9871(2) 0.4142(2) 0.90325(17) 0.0678(7) Uani 1 1 d . . . . .
H32 H 0.989111 0.379266 0.955980 0.081 Uiso 1 1 calc R U . . .
C25 C 0.94541(15) 0.75305(13) 0.38714(15) 0.0454(4) Uani 1 1 d . . . . .
H25 H 1.011116 0.783362 0.422925 0.055 Uiso 1 1 calc R U . . .
C6 C 0.09811(15) 0.21372(15) 0.03823(14) 0.0506(5) Uani 1 1 d . . . . .
H6 H 0.036696 0.194180 -0.010726 0.061 Uiso 1 1 calc R U . . .
C3 C 0.28104(11) 0.26867(11) 0.18649(10) 0.0297(3) Uani 1 1 d . . . . .
C34 C 0.89066(13) 0.46857(13) 0.75582(12) 0.0377(4) Uani 1 1 d . . . . .
C1 C 0.48359(11) 0.36741(11) 0.40729(10) 0.0268(3) Uani 1 1 d . . . . .
C14 C 0.38546(15) 0.68463(14) 0.11301(14) 0.0454(4) Uani 1 1 d . . . . .
H14 H 0.373116 0.750371 0.122242 0.054 Uiso 1 1 calc R U . . .
C54 C 0.51257(11) 0.29560(10) 0.47087(10) 0.0271(3) Uani 1 1 d . . . . .
C7 C 0.19217(15) 0.18932(13) 0.02710(12) 0.0441(4) Uani 1 1 d . . . . .
H7 H 0.193881 0.153901 -0.029712 0.053 Uiso 1 1 calc R U . . .
C18 C 0.55423(11) 0.45053(10) 0.40935(10) 0.0262(3) Uani 1 1 d . . . . .
C27 C 1.02785(13) 0.67642(13) 0.56630(14) 0.0425(4) Uani 1 1 d . . . . .
H27A H 0.996844 0.732794 0.586849 0.051 Uiso 1 1 calc R U . . .
H27B H 1.088602 0.701319 0.547412 0.051 Uiso 1 1 calc R U . . .
C36 C 0.68450(11) 0.38873(11) 0.53481(10) 0.0279(3) Uani 1 1 d . . . . .
C29 C 0.98053(13) 0.52326(13) 0.74880(13) 0.0411(4) Uani 1 1 d D . . . .
C53 C 0.43646(11) 0.20570(11) 0.46740(11) 0.0306(3) Uani 1 1 d . . . . .
H53A H 0.397645 0.182906 0.401309 0.037 Uiso 1 1 calc R U . . .
H53B H 0.473762 0.152270 0.494597 0.037 Uiso 1 1 calc R U . . .
C12 C 0.36694(16) 0.53434(14) 0.00799(12) 0.0458(4) Uani 1 1 d . . . . .
H12 H 0.343214 0.500101 -0.053334 0.055 Uiso 1 1 calc R U . . .
C17 C 0.52079(12) 0.52934(11) 0.34430(10) 0.0294(3) Uani 1 1 d . . . . .
H17A H 0.455636 0.550135 0.350831 0.035 Uiso 1 1 calc R U . . .
H17B H 0.573345 0.586891 0.361121 0.035 Uiso 1 1 calc R U . . .
C33 C 0.89293(17) 0.41516(16) 0.83266(14) 0.0515(5) Uani 1 1 d . . . . .
H33 H 0.832063 0.379940 0.837487 0.062 Uiso 1 1 calc R U . . .
C38 C 0.63875(12) 0.24123(11) 0.61559(11) 0.0296(3) Uani 1 1 d . . . . .
H38A H 0.677255 0.280220 0.675721 0.036 Uiso 1 1 calc R U . . .
H38B H 0.575252 0.207946 0.624122 0.036 Uiso 1 1 calc R U . . .
C5 C 0.09548(14) 0.26712(15) 0.12211(14) 0.0471(4) Uani 1 1 d . . . . .
H5 H 0.032361 0.284822 0.128870 0.057 Uiso 1 1 calc R U . . .
C35 C 0.79319(11) 0.39845(11) 0.60216(11) 0.0313(3) Uani 1 1 d . . . . .
H35A H 0.809730 0.334203 0.622382 0.038 Uiso 1 1 calc R U . . .
H35B H 0.843573 0.423050 0.570170 0.038 Uiso 1 1 calc R U . . .
C40 C 0.84751(15) 0.13818(14) 0.71544(13) 0.0436(4) Uani 1 1 d . . . . .
H40 H 0.888089 0.188799 0.698243 0.052 Uiso 1 1 calc R U . . .
C11 C 0.42029(13) 0.48738(12) 0.08436(11) 0.0357(3) Uani 1 1 d . . . . .
C28 C 1.05920(12) 0.61371(14) 0.64660(14) 0.0431(4) Uani 1 1 d D . . . .
H28A H 1.090823 0.557658 0.626304 0.052 Uiso 1 1 calc R U . . .
H28B H 1.109778 0.652446 0.701229 0.052 Uiso 1 1 calc R U . . .
C4 C 0.18654(12) 0.29460(13) 0.19655(12) 0.0368(3) Uani 1 1 d . . . . .
H4 H 0.184218 0.330306 0.253008 0.044 Uiso 1 1 calc R U . . .
C41 C 0.8925(2) 0.08466(18) 0.79057(15) 0.0590(6) Uani 1 1 d . . . . .
H41 H 0.963272 0.098615 0.822563 0.071 Uiso 1 1 calc R U . . .
C2 C 0.37480(11) 0.35400(11) 0.33899(10) 0.0292(3) Uani 1 1 d . . . . .
H2A H 0.325249 0.325343 0.369956 0.035 Uiso 1 1 calc R U . . .
H2B H 0.354864 0.417756 0.320016 0.035 Uiso 1 1 calc R U . . .
C51 C 0.19329(16) 0.15573(18) 0.43910(19) 0.0614(6) Uani 1 1 d D . . . .
H51 H 0.191990 0.208268 0.401812 0.074 Uiso 0.563(9) 1 calc R U P B 1
H51A H 0.175639 0.201510 0.394983 0.074 Uiso 0.437(9) 1 calc R U P B 2
C15 C 0.44092(13) 0.63896(12) 0.19029(12) 0.0364(3) Uani 1 1 d . . . . .
H15 H 0.467070 0.674600 0.250827 0.044 Uiso 1 1 calc R U . . .
C31 C 1.07624(18) 0.4649(2) 0.89435(18) 0.0689(7) Uani 1 1 d . . . . .
H31 H 1.139156 0.462348 0.940565 0.083 Uiso 1 1 calc R U . . .
C39 C 0.74359(13) 0.11657(11) 0.66665(11) 0.0340(3) Uani 1 1 d . . . . .
C43 C 0.7275(3) -0.00932(17) 0.7697(2) 0.0711(7) Uani 1 1 d . . . . .
H43 H 0.686925 -0.058329 0.789028 0.085 Uiso 1 1 calc R U . . .
C26 C 0.90356(13) 0.66542(12) 0.41239(12) 0.0360(3) Uani 1 1 d . . . . .
C20 C 0.73330(12) 0.54786(11) 0.47180(11) 0.0305(3) Uani 1 1 d . . . . .
H20A H 0.702892 0.609328 0.476927 0.037 Uiso 1 1 calc R U . . .
H20B H 0.795409 0.550370 0.525487 0.037 Uiso 1 1 calc R U . . .
C24 C 0.88939(17) 0.79528(15) 0.30878(16) 0.0528(5) Uani 1 1 d . . . . .
H24 H 0.917365 0.854505 0.292775 0.063 Uiso 1 1 calc R U . . .
O11 O 0.3813(2) 0.07044(17) 0.62127(18) 0.0420(7) Uani 0.588(5) 1 d . . P B 1
C55 C 0.6530(2) 0.2816(2) 0.2690(3) 0.0604(11) Uani 0.712(6) 1 d D . P A 1
H55A H 0.666398 0.336214 0.234405 0.091 Uiso 0.712(6) 1 calc R U P A 1
H55B H 0.716999 0.255123 0.296452 0.091 Uiso 0.712(6) 1 calc R U P A 1
H55C H 0.624206 0.304444 0.319294 0.091 Uiso 0.712(6) 1 calc R U P A 1
C45 C 0.5160(3) -0.0172(2) 0.7032(3) 0.0497(5) Uani 0.617(5) 1 d D U P B 1
H45A H 0.535346 -0.081384 0.721435 0.060 Uiso 0.617(5) 1 calc R U P B 1
H45B H 0.525237 0.027791 0.760889 0.060 Uiso 0.617(5) 1 calc R U P B 1
C50 C 0.1024(3) 0.0902(4) 0.4134(4) 0.0492(10) Uani 0.563(9) 1 d D . P B 1
H50 H 0.042545 0.099486 0.366209 0.059 Uiso 0.563(9) 1 calc R U P B 1
C49 C 0.1106(4) 0.0096(3) 0.4656(5) 0.0494(11) Uani 0.563(9) 1 d D . P B 1
H49 H 0.053901 -0.039195 0.453716 0.059 Uiso 0.563(9) 1 calc R U P B 1
C46 C 0.4075(3) -0.0266(2) 0.6414(3) 0.0491(5) Uani 0.605(4) 1 d D U P B 1
H46A H 0.400799 -0.067862 0.581956 0.059 Uiso 0.605(4) 1 calc R U P B 1
H46B H 0.360574 -0.057630 0.673719 0.059 Uiso 0.605(4) 1 calc R U P B 1
C48 C 0.2026(4) -0.0001(3) 0.5362(4) 0.0459(11) Uani 0.563(9) 1 d D . P B 1
H48 H 0.206762 -0.054792 0.570938 0.055 Uiso 0.563(9) 1 calc R U P B 1
C47 C 0.2874(3) 0.0720(3) 0.5540(4) 0.0357(8) Uani 0.563(9) 1 d D . P B 1
O11A O 0.4101(3) 0.1231(3) 0.6679(3) 0.0460(11) Uani 0.412(5) 1 d . . P B 2
C45A C 0.4872(4) -0.0275(4) 0.6489(5) 0.0494(6) Uani 0.383(5) 1 d D U P B 2
H45C H 0.499967 -0.089664 0.675686 0.059 Uiso 0.383(5) 1 calc R U P B 2
H45D H 0.434436 -0.040660 0.587258 0.059 Uiso 0.383(5) 1 calc R U P B 2
C55A C 0.6581(5) 0.3053(4) 0.1918(4) 0.0381(17) Uani 0.288(6) 1 d D . P A 2
H55D H 0.729994 0.298923 0.221889 0.057 Uiso 0.288(6) 1 calc R U P A 2
H55E H 0.640052 0.365328 0.219278 0.057 Uiso 0.288(6) 1 calc R U P A 2
H55F H 0.647420 0.307698 0.124121 0.057 Uiso 0.288(6) 1 calc R U P A 2
C50A C 0.1286(6) 0.0643(6) 0.4493(7) 0.0626(17) Uani 0.437(9) 1 d D . P B 2
H50A H 0.065767 0.047086 0.401587 0.075 Uiso 0.437(9) 1 calc R U P B 2
C46A C 0.4563(4) 0.0445(3) 0.7161(4) 0.0496(6) Uani 0.395(4) 1 d D U P B 2
H46C H 0.407083 0.009901 0.743976 0.059 Uiso 0.395(4) 1 calc R U P B 2
H46D H 0.517454 0.071987 0.767991 0.059 Uiso 0.395(4) 1 calc R U P B 2
C49A C 0.1502(7) 0.0026(4) 0.5199(8) 0.0649(19) Uani 0.437(9) 1 d D . P B 2
H49A H 0.101628 -0.051595 0.518060 0.078 Uiso 0.437(9) 1 calc R U P B 2
C48A C 0.2430(6) 0.0183(4) 0.5947(8) 0.0623(19) Uani 0.437(9) 1 d D . P B 2
H48A H 0.255706 -0.023530 0.643091 0.075 Uiso 0.437(9) 1 calc R U P B 2
C47A C 0.3150(5) 0.0973(4) 0.5950(6) 0.0437(11) Uani 0.437(9) 1 d D . P B 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
O9 C38 1.4443(18) . ?
O9 C39 1.3846(18) . ?
O4 C16 1.3699(18) . ?
O4 C17 1.4342(17) . ?
O2 C9 1.442(2) . ?
O2 C8 1.375(2) . ?
O8 C34 1.3906(17) . ?
O8 C35 1.4451(19) . ?
O10 C44 1.357(3) . ?
O10 C45 1.522(4) . ?
O10 C45A 1.413(5) . ?
O1 C3 1.3713(17) . ?
O1 C2 1.4361(18) . ?
O6 C27 1.427(2) . ?
O6 C26 1.369(2) . ?
O5 C21 1.3811(18) . ?
O5 C20 1.4501(19) . ?
O7 C29 1.376(2) . ?
O7 C28 1.427(2) . ?
O3 C10 1.4273(19) . ?
O3 C11 1.360(2) . ?
O12 C52 1.3866(19) . ?
O12 C53 1.4432(19) . ?
O13 H13A 0.8200 . ?
O13 H13B 0.8200 . ?
O13 C55 1.337(4) . ?
O13 C55A 1.619(7) . ?
C37 C54 1.4018(19) . ?
C37 C36 1.403(2) . ?
C37 C38 1.507(2) . ?
C16 C11 1.406(2) . ?
C16 C15 1.384(2) . ?
C52 C51 1.373(3) . ?
C52 C47 1.358(4) . ?
C52 C47A 1.512(7) . ?
C19 C18 1.4091(19) . ?
C19 C36 1.393(2) . ?
C19 C20 1.507(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.502(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.369(4) . ?
C42 C43 1.379(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.398(2) . ?
C30 C31 1.380(3) . ?
C8 C3 1.401(2) . ?
C8 C7 1.386(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(3) . ?
C13 C12 1.385(3) . ?
C21 C22 1.375(2) . ?
C21 C26 1.401(2) . ?
C44 C39 1.399(2) . ?
C44 C43 1.390(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C22 1.392(3) . ?
C23 C24 1.381(3) . ?
C22 H22 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.396(3) . ?
C32 C31 1.367(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(2) . ?
C25 C24 1.383(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(3) . ?
C6 C5 1.380(3) . ?
C3 C4 1.390(2) . ?
C34 C29 1.389(3) . ?
C34 C33 1.377(3) . ?
C1 C54 1.407(2) . ?
C1 C18 1.398(2) . ?
C1 C2 1.5099(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(2) . ?
C54 C53 1.506(2) . ?
C7 H7 0.9300 . ?
C18 C17 1.506(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.493(3) . ?
C36 C35 1.5056(19) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C11 1.386(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C33 H33 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.390(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C41 1.393(3) . ?
C40 C39 1.372(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C4 H4 0.9300 . ?
C41 H41 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C51 H51 0.9300 . ?
C51 H51A 0.9300 . ?
C51 C50 1.383(4) . ?
C51 C50A 1.489(7) . ?
C15 H15 0.9300 . ?
C31 H31 0.9300 . ?
C43 H43 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C24 H24 0.9300 . ?
O11 C46 1.430(4) . ?
O11 C47 1.371(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.474(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.379(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.398(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C48 H48 0.9300 . ?
C48 C47 1.383(5) . ?
O11A C46A 1.423(6) . ?
O11A C47A 1.412(9) . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C46A 1.494(7) . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C50A H50A 0.9300 . ?
C50A C49A 1.366(11) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C49A H49A 0.9300 . ?
C49A C48A 1.399(10) . ?
C48A H48A 0.9300 . ?
C48A C47A 1.374(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
C39 O9 C38 111.69(11) . . ?
C16 O4 C17 116.14(12) . . ?
C8 O2 C9 115.98(14) . . ?
C34 O8 C35 110.76(12) . . ?
C44 O10 C45 108.5(2) . . ?
C44 O10 C45A 136.7(3) . . ?
C3 O1 C2 115.57(11) . . ?
C26 O6 C27 116.92(13) . . ?
C21 O5 C20 113.13(11) . . ?
C29 O7 C28 117.63(13) . . ?
C11 O3 C10 117.06(14) . . ?
C52 O12 C53 111.35(12) . . ?
C55 O13 H13A 109.5 . . ?
C55A O13 H13B 109.5 . . ?
C54 C37 C36 119.69(13) . . ?
C54 C37 C38 120.60(13) . . ?
C36 C37 C38 119.57(12) . . ?
O4 C16 C11 115.18(14) . . ?
O4 C16 C15 124.65(14) . . ?
C15 C16 C11 120.17(14) . . ?
O12 C52 C47A 107.2(3) . . ?
C51 C52 O12 119.93(18) . . ?
C51 C52 C47A 132.1(3) . . ?
C47 C52 O12 127.9(3) . . ?
C47 C52 C51 111.7(3) . . ?
C18 C19 C20 119.83(13) . . ?
C36 C19 C18 119.77(13) . . ?
C36 C19 C20 120.40(12) . . ?
O2 C9 H9A 108.9 . . ?
O2 C9 H9B 108.9 . . ?
O2 C9 C10 113.33(15) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C29 119.3(2) . . ?
O2 C8 C3 117.20(13) . . ?
O2 C8 C7 123.01(16) . . ?
C7 C8 C3 119.77(16) . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.71(16) . . ?
C12 C13 H13 119.6 . . ?
O5 C21 C26 120.92(15) . . ?
C22 C21 O5 118.76(14) . . ?
C22 C21 C26 120.31(15) . . ?
O10 C44 C39 116.38(17) . . ?
O10 C44 C43 125.0(2) . . ?
C43 C44 C39 118.6(2) . . ?
O3 C10 C9 107.16(15) . . ?
O3 C10 H10A 110.3 . . ?
O3 C10 H10B 110.3 . . ?
C9 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.47(19) . . ?
C21 C22 C23 120.26(17) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.03(17) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.90(16) . . ?
O1 C3 C8 115.68(14) . . ?
O1 C3 C4 124.83(14) . . ?
C4 C3 C8 119.48(14) . . ?
C29 C34 O8 119.85(15) . . ?
C33 C34 O8 119.37(16) . . ?
C33 C34 C29 120.78(16) . . ?
C54 C1 C2 118.88(12) . . ?
C18 C1 C54 120.08(12) . . ?
C18 C1 C2 121.03(13) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.93(17) . . ?
C15 C14 H14 120.0 . . ?
C37 C54 C1 119.79(13) . . ?
C37 C54 C53 120.46(13) . . ?
C1 C54 C53 119.75(12) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.44(17) . . ?
C6 C7 H7 119.8 . . ?
C19 C18 C17 120.43(13) . . ?
C1 C18 C19 119.90(13) . . ?
C1 C18 C17 119.67(12) . . ?
O6 C27 H27A 110.0 . . ?
O6 C27 H27B 110.0 . . ?
O6 C27 C28 108.49(14) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C37 C36 C35 119.40(13) . . ?
C19 C36 C37 120.50(13) . . ?
C19 C36 C35 120.08(13) . . ?
O7 C29 C30 124.86(18) . . ?
O7 C29 C34 115.94(14) . . ?
C34 C29 C30 119.19(18) . . ?
O12 C53 C54 108.79(12) . . ?
O12 C53 H53A 109.9 . . ?
O12 C53 H53B 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.05(17) . . ?
C11 C12 H12 120.0 . . ?
O4 C17 C18 107.74(11) . . ?
O4 C17 H17A 110.2 . . ?
O4 C17 H17B 110.2 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
O9 C38 C37 109.59(12) . . ?
O9 C38 H38A 109.8 . . ?
O9 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.44(18) . . ?
C4 C5 H5 119.8 . . ?
O8 C35 C36 107.91(12) . . ?
O8 C35 H35A 110.1 . . ?
O8 C35 H35B 110.1 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.32(19) . . ?
O3 C11 C16 114.99(14) . . ?
O3 C11 C12 125.62(15) . . ?
C12 C11 C16 119.39(16) . . ?
O7 C28 C27 108.25(13) . . ?
O7 C28 H28A 110.0 . . ?
O7 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C3 C4 C5 119.92(17) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
O1 C2 C1 107.98(11) . . ?
O1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C52 C51 H51 114.4 . . ?
C52 C51 H51A 128.1 . . ?
C52 C51 C50 131.2(4) . . ?
C52 C51 C50A 103.8(5) . . ?
C50 C51 H51 114.4 . . ?
C50A C51 H51A 128.1 . . ?
C16 C15 C14 119.72(16) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.51(18) . . ?
C32 C31 H31 119.2 . . ?
O9 C39 C44 120.38(16) . . ?
C40 C39 O9 119.43(15) . . ?
C40 C39 C44 120.19(16) . . ?
C42 C43 C44 120.9(2) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
O6 C26 C21 116.63(14) . . ?
O6 C26 C25 124.16(15) . . ?
C25 C26 C21 119.20(16) . . ?
O5 C20 C19 106.94(11) . . ?
O5 C20 H20A 110.3 . . ?
O5 C20 H20B 110.3 . . ?
C19 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C23 C24 C25 120.70(18) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C47 O11 C46 114.9(3) . . ?
O13 C55 H55A 109.5 . . ?
O13 C55 H55B 109.5 . . ?
O13 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O10 C45 H45A 111.0 . . ?
O10 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C46 C45 O10 103.8(3) . . ?
C46 C45 H45A 111.0 . . ?
C46 C45 H45B 111.0 . . ?
C51 C50 H50 123.8 . . ?
C49 C50 C51 112.4(4) . . ?
C49 C50 H50 123.8 . . ?
C50 C49 H49 119.4 . . ?
C50 C49 C48 121.3(4) . . ?
C48 C49 H49 119.4 . . ?
O11 C46 C45 108.6(3) . . ?
O11 C46 H46A 110.0 . . ?
O11 C46 H46B 110.0 . . ?
C45 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C49 C48 H48 120.2 . . ?
C47 C48 C49 119.7(4) . . ?
C47 C48 H48 120.2 . . ?
C52 C47 O11 111.7(3) . . ?
C52 C47 C48 123.4(4) . . ?
O11 C47 C48 124.8(3) . . ?
C47A O11A C46A 117.1(4) . . ?
O10 C45A H45C 111.4 . . ?
O10 C45A H45D 111.4 . . ?
O10 C45A C46A 101.7(4) . . ?
H45C C45A H45D 109.3 . . ?
C46A C45A H45C 111.4 . . ?
C46A C45A H45D 111.4 . . ?
O13 C55A H55D 109.5 . . ?
O13 C55A H55E 109.5 . . ?
O13 C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C51 C50A H50A 116.0 . . ?
C49A C50A C51 128.1(7) . . ?
C49A C50A H50A 116.0 . . ?
O11A C46A C45A 111.3(5) . . ?
O11A C46A H46C 109.4 . . ?
O11A C46A H46D 109.4 . . ?
C45A C46A H46C 109.4 . . ?
C45A C46A H46D 109.4 . . ?
H46C C46A H46D 108.0 . . ?
C50A C49A H49A 119.0 . . ?
C50A C49A C48A 122.0(6) . . ?
C48A C49A H49A 119.0 . . ?
C49A C48A H48A 120.9 . . ?
C47A C48A C49A 118.2(6) . . ?
C47A C48A H48A 120.9 . . ?
O11A C47A C52 121.3(4) . . ?
C48A C47A C52 114.9(6) . . ?
C48A C47A O11A 123.8(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 C16 C11 O3 -0.8(2) . . . . ?
O4 C16 C11 C12 179.40(15) . . . . ?
O4 C16 C15 C14 -178.28(16) . . . . ?
O2 C9 C10 O3 53.4(2) . . . . ?
O2 C8 C3 O1 -1.40(19) . . . . ?
O2 C8 C3 C4 179.03(13) . . . . ?
O2 C8 C7 C6 179.68(16) . . . . ?
O8 C34 C29 O7 4.6(2) . . . . ?
O8 C34 C29 C30 -176.61(17) . . . . ?
O8 C34 C33 C32 178.4(2) . . . . ?
O10 C44 C39 O9 0.1(2) . . . . ?
O10 C44 C39 C40 -179.04(17) . . . . ?
O10 C44 C43 C42 177.7(2) . . . . ?
O10 C45 C46 O11 -63.9(3) . . . . ?
O10 C45A C46A O11A 77.5(5) . . . . ?
O1 C3 C4 C5 -177.76(15) . . . . ?
O6 C27 C28 O7 -60.12(19) . . . . ?
O5 C21 C22 C23 179.37(17) . . . . ?
O5 C21 C26 O6 1.8(2) . . . . ?
O5 C21 C26 C25 -179.31(15) . . . . ?
O12 C52 C51 C50 -179.6(3) . . . . ?
O12 C52 C51 C50A 179.4(3) . . . . ?
O12 C52 C47 O11 4.7(4) . . . . ?
O12 C52 C47 C48 -178.8(3) . . . . ?
O12 C52 C47A O11A 0.4(5) . . . . ?
O12 C52 C47A C48A -179.8(4) . . . . ?
C37 C54 C53 O12 97.37(16) . . . . ?
C37 C36 C35 O8 -97.17(15) . . . . ?
C16 O4 C17 C18 166.83(12) . . . . ?
C52 O12 C53 C54 171.73(14) . . . . ?
C52 C51 C50 C49 -4.6(6) . . . . ?
C52 C51 C50A C49A 7.3(7) . . . . ?
C19 C18 C17 O4 110.90(14) . . . . ?
C19 C36 C35 O8 81.32(17) . . . . ?
C9 O2 C8 C3 -127.74(14) . . . . ?
C9 O2 C8 C7 54.0(2) . . . . ?
C8 O2 C9 C10 46.6(2) . . . . ?
C8 C3 C4 C5 1.8(2) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C13 C12 C11 O3 179.42(18) . . . . ?
C13 C12 C11 C16 -0.8(3) . . . . ?
C21 O5 C20 C19 161.93(12) . . . . ?
C44 O10 C45 C46 176.1(2) . . . . ?
C44 O10 C45A C46A 79.4(5) . . . . ?
C10 O3 C11 C16 168.66(14) . . . . ?
C10 O3 C11 C12 -11.5(2) . . . . ?
C22 C21 C26 O6 -176.95(15) . . . . ?
C22 C21 C26 C25 2.0(3) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C6 C5 C4 C3 0.3(3) . . . . ?
C3 O1 C2 C1 179.88(11) . . . . ?
C3 C8 C7 C6 1.5(2) . . . . ?
C34 O8 C35 C36 171.32(13) . . . . ?
C1 C54 C53 O12 -82.28(16) . . . . ?
C1 C18 C17 O4 -69.26(17) . . . . ?
C14 C13 C12 C11 1.3(3) . . . . ?
C54 C37 C36 C19 5.4(2) . . . . ?
C54 C37 C36 C35 -176.10(13) . . . . ?
C54 C37 C38 O9 102.04(15) . . . . ?
C54 C1 C18 C19 2.7(2) . . . . ?
C54 C1 C18 C17 -177.12(13) . . . . ?
C54 C1 C2 O1 -83.87(16) . . . . ?
C7 C8 C3 O1 176.93(13) . . . . ?
C7 C8 C3 C4 -2.6(2) . . . . ?
C7 C6 C5 C4 -1.5(3) . . . . ?
C18 C19 C36 C37 -1.7(2) . . . . ?
C18 C19 C36 C35 179.87(13) . . . . ?
C18 C19 C20 O5 -69.37(16) . . . . ?
C18 C1 C54 C37 1.0(2) . . . . ?
C18 C1 C54 C53 -179.30(13) . . . . ?
C18 C1 C2 O1 97.47(15) . . . . ?
C27 O6 C26 C21 -152.33(15) . . . . ?
C27 O6 C26 C25 28.8(2) . . . . ?
C36 C37 C54 C1 -5.1(2) . . . . ?
C36 C37 C54 C53 175.26(13) . . . . ?
C36 C37 C38 O9 -82.14(16) . . . . ?
C36 C19 C18 C1 -2.4(2) . . . . ?
C36 C19 C18 C17 177.42(13) . . . . ?
C36 C19 C20 O5 110.74(15) . . . . ?
C29 O7 C28 C27 -177.26(15) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C29 C34 C33 C32 -1.4(3) . . . . ?
C53 O12 C52 C51 -92.04(19) . . . . ?
C53 O12 C52 C47 79.2(3) . . . . ?
C53 O12 C52 C47A 96.8(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C17 O4 C16 C11 -163.78(13) . . . . ?
C17 O4 C16 C15 16.6(2) . . . . ?
C33 C32 C31 C30 1.9(4) . . . . ?
C33 C34 C29 O7 -175.64(17) . . . . ?
C33 C34 C29 C30 3.2(3) . . . . ?
C38 O9 C39 C44 76.23(18) . . . . ?
C38 O9 C39 C40 -104.57(17) . . . . ?
C38 C37 C54 C1 170.72(13) . . . . ?
C38 C37 C54 C53 -8.9(2) . . . . ?
C38 C37 C36 C19 -170.43(13) . . . . ?
C38 C37 C36 C35 8.0(2) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C35 O8 C34 C29 79.95(19) . . . . ?
C35 O8 C34 C33 -99.86(19) . . . . ?
C11 O3 C10 C9 -168.54(15) . . . . ?
C11 C16 C15 C14 2.1(3) . . . . ?
C28 O7 C29 C30 18.5(3) . . . . ?
C28 O7 C29 C34 -162.76(16) . . . . ?
C41 C42 C43 C44 1.1(4) . . . . ?
C41 C40 C39 O9 -177.84(16) . . . . ?
C41 C40 C39 C44 1.4(3) . . . . ?
C2 O1 C3 C8 171.16(12) . . . . ?
C2 O1 C3 C4 -9.3(2) . . . . ?
C2 C1 C54 C37 -177.62(13) . . . . ?
C2 C1 C54 C53 2.0(2) . . . . ?
C2 C1 C18 C19 -178.64(13) . . . . ?
C2 C1 C18 C17 1.5(2) . . . . ?
C51 C52 C47 O11 176.6(2) . . . . ?
C51 C52 C47 C48 -6.9(4) . . . . ?
C51 C52 C47A O11A -169.2(3) . . . . ?
C51 C52 C47A C48A 10.6(6) . . . . ?
C51 C50 C49 C48 0.4(6) . . . . ?
C51 C50A C49A C48A -1.5(10) . . . . ?
C15 C16 C11 O3 178.90(15) . . . . ?
C15 C16 C11 C12 -0.9(2) . . . . ?
C31 C30 C29 O7 176.3(2) . . . . ?
C31 C30 C29 C34 -2.4(3) . . . . ?
C31 C32 C33 C34 -1.1(4) . . . . ?
C39 O9 C38 C37 169.08(12) . . . . ?
C39 C44 C43 C42 -1.1(3) . . . . ?
C39 C40 C41 C42 -1.3(3) . . . . ?
C43 C42 C41 C40 0.1(4) . . . . ?
C43 C44 C39 O9 179.04(17) . . . . ?
C43 C44 C39 C40 -0.1(3) . . . . ?
C26 O6 C27 C28 169.68(14) . . . . ?
C26 C21 C22 C23 -1.9(3) . . . . ?
C26 C25 C24 C23 -1.0(3) . . . . ?
C20 O5 C21 C22 -113.49(16) . . . . ?
C20 O5 C21 C26 67.78(18) . . . . ?
C20 C19 C18 C1 177.69(13) . . . . ?
C20 C19 C18 C17 -2.5(2) . . . . ?
C20 C19 C36 C37 178.23(13) . . . . ?
C20 C19 C36 C35 -0.2(2) . . . . ?
C24 C23 C22 C21 0.4(3) . . . . ?
C24 C25 C26 O6 178.29(17) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C45 O10 C44 C39 -153.05(19) . . . . ?
C45 O10 C44 C43 28.1(3) . . . . ?
C50 C49 C48 C47 -0.2(6) . . . . ?
C49 C48 C47 C52 4.0(6) . . . . ?
C49 C48 C47 O11 180.0(4) . . . . ?
C46 O11 C47 C52 -155.2(3) . . . . ?
C46 O11 C47 C48 28.4(5) . . . . ?
C47 C52 C51 C50 7.8(4) . . . . ?
C47 O11 C46 C45 171.7(3) . . . . ?
C45A O10 C44 C39 -166.4(4) . . . . ?
C45A O10 C44 C43 14.8(5) . . . . ?
C50A C49A C48A C47A -1.6(9) . . . . ?
C46A O11A C47A C52 -150.2(4) . . . . ?
C46A O11A C47A C48A 30.0(7) . . . . ?
C49A C48A C47A C52 -1.9(7) . . . . ?
C49A C48A C47A O11A 177.9(5) . . . . ?
C47A C52 C51 C50A -12.1(5) . . . . ?
C47A O11A C46A C45A 64.0(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 -0.265 0.000 0.000 362.3 118.3 '2 HCl3'

_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_1-GdmCl
_database_code_depnum_ccdc_archive 'CCDC 2131667'
loop_
_audit_author_name
_audit_author_address
'Qing He'
;Hunan University
China
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2022-04-16
_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         'C54 H48 O12, C1 H6 N3'
_chemical_formula_sum            'C55 H54 N3 O12'
_chemical_formula_weight         949.01
_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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   16.2429(7)
_cell_length_b                   16.2429(7)
_cell_length_c                   85.208(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19469(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      65.12
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.6889.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6012
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       98
_diffrn_reflns_limit_l_min       -99
_diffrn_reflns_number            20857
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        65.264
_diffrn_reflns_theta_max         65.264
_diffrn_reflns_theta_min         3.112
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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           1.11
_diffrn_source_power             0.0555
_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                3351
_reflns_number_total             3623
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.1221
_refine_ls_restrained_S_all      1.048
_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)+(0.1754P)²+240.9710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3292
_refine_ls_wR_factor_ref         0.3343
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00G(H00C,H00D), C00H(H00E,H00G), C00I(H00H,H00I)
1.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00F(H00F), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O)
1.c X=CH2 refined with riding coordinates:
 N005(H00P,H00Q)
;
_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
O001 O 0.2897(2) 0.2142(2) 0.65429(4) 0.0353(8) Uani 1 1 d . . . . .
O002 O 0.2397(2) 0.1221(2) 0.62833(4) 0.0370(8) Uani 1 1 d . . . . .
O003 O 0.1480(2) 0.2531(2) 0.66139(4) 0.0349(8) Uani 1 1 d . . . . .
O004 O 0.1122(3) 0.2250(2) 0.63120(4) 0.0402(8) Uani 1 1 d . . . . .
N005 N 0.0928(3) 0.0318(3) 0.65231(5) 0.0356(9) Uani 1 1 d . . . . .
H00P H 0.113790 -0.008642 0.652939 0.043 Uiso 1 1 calc R U . . .
H00Q H 0.133316 0.093289 0.651992 0.043 Uiso 1 1 calc R U . . .
C006 C 0.3353(3) 0.1840(3) 0.62968(5) 0.0267(9) Uani 1 1 d . . . . .
C007 C 0.000000 0.000000 0.65183(8) 0.0271(15) Uani 1 3 d S T P . .
C008 C 0.4575(3) 0.3010(3) 0.64656(6) 0.0331(10) Uani 1 1 d . . . . .
H008 H 0.476591 0.335305 0.656164 0.040 Uiso 1 1 calc R U . . .
C009 C 0.1759(3) 0.3334(3) 0.65213(6) 0.0347(10) Uani 1 1 d . . . . .
C00A C 0.0995(3) 0.0398(3) 0.61304(5) 0.0308(10) Uani 1 1 d . . . . .
C00B C 0.2049(3) 0.0833(3) 0.61278(5) 0.0349(11) Uani 1 1 d . . . . .
H00A H 0.222543 0.034750 0.610160 0.042 Uiso 1 1 calc R U . . .
H00B H 0.232994 0.134409 0.604799 0.042 Uiso 1 1 calc R U . . .
C00C C 0.3621(3) 0.2357(3) 0.64391(5) 0.0315(10) Uani 1 1 d . . . . .
C00D C 0.0596(3) 0.0990(3) 0.61310(5) 0.0342(10) Uani 1 1 d . . . . .
C00E C 0.1571(4) 0.3183(3) 0.63579(6) 0.0365(10) Uani 1 1 d . . . . .
C00F C 0.5250(4) 0.3162(4) 0.63516(7) 0.0420(12) Uani 1 1 d . . . . .
H00F H 0.589806 0.362672 0.636783 0.050 Uiso 1 1 calc R U . . .
C00G C 0.1218(4) 0.2058(3) 0.61490(6) 0.0406(12) Uani 1 1 d . . . . .
H00C H 0.188877 0.226284 0.612392 0.049 Uiso 1 1 calc R U . . .
H00D H 0.099955 0.239561 0.607875 0.049 Uiso 1 1 calc R U . . .
C00H C 0.2130(3) 0.2579(3) 0.67308(5) 0.0356(11) Uani 1 1 d . . . . .
H00E H 0.185304 0.195913 0.678557 0.043 Uiso 1 1 calc R U . . .
H00G H 0.222260 0.306717 0.680925 0.043 Uiso 1 1 calc R U . . .
C00I C 0.3079(3) 0.2816(3) 0.66638(5) 0.0344(10) Uani 1 1 d . . . . .
H00H H 0.340694 0.346875 0.662054 0.041 Uiso 1 1 calc R U . . .
H00I H 0.348650 0.277278 0.674613 0.041 Uiso 1 1 calc R U . . .
C00J C 0.2197(4) 0.4244(4) 0.65794(7) 0.0469(13) Uani 1 1 d . . . . .
H00J H 0.233078 0.434701 0.668852 0.056 Uiso 1 1 calc R U . . .
C00K C 0.4032(4) 0.1974(4) 0.61879(7) 0.0449(12) Uani 1 1 d . . . . .
H00K H 0.385185 0.161096 0.609388 0.054 Uiso 1 1 calc R U . . .
C00L C 0.2445(4) 0.5007(4) 0.64825(7) 0.0493(13) Uani 1 1 d . . . . .
H00L H 0.273710 0.563178 0.652467 0.059 Uiso 1 1 calc R U . . .
C00M C 0.4976(4) 0.2636(4) 0.62144(7) 0.0463(13) Uani 1 1 d . . . . .
H00M H 0.544045 0.273003 0.613793 0.056 Uiso 1 1 calc R U . . .
C00N C 0.1834(5) 0.3953(4) 0.62623(7) 0.0517(14) Uani 1 1 d . . . . .
H00N H 0.171901 0.386470 0.615260 0.062 Uiso 1 1 calc R U . . .
C00O C 0.2272(5) 0.4867(4) 0.63256(8) 0.0610(17) Uani 1 1 d . . . . .
H00O H 0.245011 0.539768 0.625864 0.073 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
O001 C00C 1.369(5) . ?
O001 C00I 1.423(6) . ?
O002 C006 1.369(5) . ?
O002 C00B 1.455(5) . ?
O003 C009 1.392(6) . ?
O003 C00H 1.425(6) . ?
O004 C00E 1.370(6) . ?
O004 C00G 1.449(6) . ?
N005 H00P 0.8800 . ?
N005 H00Q 0.8800 . ?
N005 C007 1.327(4) . ?
C006 C00C 1.414(6) . ?
C006 C00K 1.373(7) . ?
C008 H008 0.9500 . ?
C008 C00C 1.390(6) . ?
C008 C00F 1.392(7) . ?
C009 C00E 1.420(7) . ?
C009 C00J 1.373(7) . ?
C00A C00B 1.491(7) . ?
C00A C00D 1.408(7) 3 ?
C00A C00D 1.402(7) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00D C00G 1.517(7) . ?
C00E C00N 1.369(7) . ?
C00F H00F 0.9500 . ?
C00F C00M 1.383(8) . ?
C00G H00C 0.9900 . ?
C00G H00D 0.9900 . ?
C00H H00E 0.9900 . ?
C00H H00G 0.9900 . ?
C00H C00I 1.503(6) . ?
C00I H00H 0.9900 . ?
C00I H00I 0.9900 . ?
C00J H00J 0.9500 . ?
C00J C00L 1.372(8) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.382(8) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.361(9) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00O 1.395(8) . ?
C00O H00O 0.9500 . ?

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
C00C O001 C00I 116.7(4) . . ?
C006 O002 C00B 116.5(3) . . ?
C009 O003 C00H 117.4(4) . . ?
C00E O004 C00G 117.2(4) . . ?
H00P N005 H00Q 120.0 . . ?
C007 N005 H00P 120.0 . . ?
C007 N005 H00Q 120.0 . . ?
O002 C006 C00C 114.1(4) . . ?
O002 C006 C00K 125.9(4) . . ?
C00K C006 C00C 120.1(4) . . ?
N005 C007 N005 119.91(5) 2 . ?
N005 C007 N005 119.91(4) 3 . ?
N005 C007 N005 119.91(4) 3 2 ?
C00C C008 H008 120.0 . . ?
C00C C008 C00F 120.0(5) . . ?
C00F C008 H008 120.0 . . ?
O003 C009 C00E 116.9(4) . . ?
C00J C009 O003 123.7(4) . . ?
C00J C009 C00E 119.4(5) . . ?
C00D C00A C00B 121.2(4) 3 . ?
C00D C00A C00B 119.3(4) . . ?
C00D C00A C00D 119.6(4) . 3 ?
O002 C00B C00A 107.3(3) . . ?
O002 C00B H00A 110.3 . . ?
O002 C00B H00B 110.3 . . ?
C00A C00B H00A 110.3 . . ?
C00A C00B H00B 110.3 . . ?
H00A C00B H00B 108.5 . . ?
O001 C00C C006 115.6(4) . . ?
O001 C00C C008 125.2(4) . . ?
C008 C00C C006 119.2(4) . . ?
C00A C00D C00A 120.4(4) . 2 ?
C00A C00D C00G 118.4(4) 2 . ?
C00A C00D C00G 120.9(4) . . ?
O004 C00E C009 114.8(4) . . ?
C00N C00E O004 126.2(5) . . ?
C00N C00E C009 118.9(5) . . ?
C008 C00F H00F 120.0 . . ?
C00M C00F C008 119.9(5) . . ?
C00M C00F H00F 120.0 . . ?
O004 C00G C00D 105.2(4) . . ?
O004 C00G H00C 110.7 . . ?
O004 C00G H00D 110.7 . . ?
C00D C00G H00C 110.7 . . ?
C00D C00G H00D 110.7 . . ?
H00C C00G H00D 108.8 . . ?
O003 C00H H00E 109.0 . . ?
O003 C00H H00G 109.0 . . ?
O003 C00H C00I 112.7(4) . . ?
H00E C00H H00G 107.8 . . ?
C00I C00H H00E 109.0 . . ?
C00I C00H H00G 109.0 . . ?
O001 C00I C00H 106.6(4) . . ?
O001 C00I H00H 110.4 . . ?
O001 C00I H00I 110.4 . . ?
C00H C00I H00H 110.4 . . ?
C00H C00I H00I 110.4 . . ?
H00H C00I H00I 108.6 . . ?
C009 C00J H00J 119.5 . . ?
C00L C00J C009 121.0(5) . . ?
C00L C00J H00J 119.5 . . ?
C006 C00K H00K 119.9 . . ?
C006 C00K C00M 120.2(5) . . ?
C00M C00K H00K 119.9 . . ?
C00J C00L H00L 120.1 . . ?
C00O C00L C00J 119.9(5) . . ?
C00O C00L H00L 120.1 . . ?
C00F C00M H00M 119.7 . . ?
C00K C00M C00F 120.5(5) . . ?
C00K C00M H00M 119.7 . . ?
C00E C00N H00N 119.9 . . ?
C00E C00N C00O 120.1(5) . . ?
C00O C00N H00N 119.9 . . ?
C00L C00O C00N 120.7(5) . . ?
C00L C00O H00O 119.7 . . ?
C00N C00O H00O 119.7 . . ?

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 C006 C00C O001 2.0(6) . . . . ?
O002 C006 C00C C008 -179.7(4) . . . . ?
O002 C006 C00K C00M 178.8(5) . . . . ?
O003 C009 C00E O004 0.8(6) . . . . ?
O003 C009 C00E C00N -179.9(5) . . . . ?
O003 C009 C00J C00L -179.2(5) . . . . ?
O003 C00H C00I O001 -53.8(5) . . . . ?
O004 C00E C00N C00O 178.7(6) . . . . ?
C006 O002 C00B C00A -165.4(4) . . . . ?
C006 C00K C00M C00F 0.7(9) . . . . ?
C008 C00F C00M C00K 1.5(8) . . . . ?
C009 O003 C00H C00I -57.1(5) . . . . ?
C009 C00E C00N C00O -0.5(9) . . . . ?
C009 C00J C00L C00O -1.2(9) . . . . ?
C00A C00D C00G O004 -100.6(5) . . . . ?
C00A C00D C00G O004 73.2(5) 2 . . . ?
C00B O002 C006 C00C 166.4(4) . . . . ?
C00B O002 C006 C00K -14.5(6) . . . . ?
C00B C00A C00D C00A 178.8(3) . . . 2 ?
C00B C00A C00D C00G -7.5(6) . . . . ?
C00C O001 C00I C00H 163.9(4) . . . . ?
C00C C006 C00K C00M -2.0(8) . . . . ?
C00C C008 C00F C00M -2.5(7) . . . . ?
C00D C00A C00B O002 -106.8(4) 3 . . . ?
C00D C00A C00B O002 73.7(5) . . . . ?
C00D C00A C00D C00A -0.7(8) 3 . . 2 ?
C00D C00A C00D C00G 173.0(3) 3 . . . ?
C00E O004 C00G C00D -175.9(4) . . . . ?
C00E C009 C00J C00L 0.9(8) . . . . ?
C00E C00N C00O C00L 0.2(10) . . . . ?
C00F C008 C00C O001 179.3(4) . . . . ?
C00F C008 C00C C006 1.2(7) . . . . ?
C00G O004 C00E C009 -158.0(4) . . . . ?
C00G O004 C00E C00N 22.8(8) . . . . ?
C00H O003 C009 C00E 136.6(4) . . . . ?
C00H O003 C009 C00J -43.4(6) . . . . ?
C00I O001 C00C C006 -162.4(4) . . . . ?
C00I O001 C00C C008 19.5(6) . . . . ?
C00J C009 C00E O004 -179.3(5) . . . . ?
C00J C009 C00E C00N 0.0(8) . . . . ?
C00J C00L C00O C00N 0.7(10) . . . . ?
C00K C006 C00C O001 -177.2(4) . . . . ?
C00K C006 C00C C008 1.0(7) . . . . ?

_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 -0.957 -0.895 0.083 1244.2 407.5 '6 CHCl3'
2 -0.703 -0.770 0.250 1244.2 407.4 '6 CHCl3'
3 -0.417 -0.103 0.417 1244.2 407.5 '6 CHCl3'
4 -0.433 -0.874 0.583 1244.2 407.4 '6 CHCl3'
5 -0.267 -0.290 0.750 1244.2 407.5 '6 CHCl3'
6 -0.873 -0.195 0.917 1244.2 407.4 '6 CHCl3'

_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_2-receptor
_database_code_depnum_ccdc_archive 'CCDC 2131666'
loop_
_audit_author_name
_audit_author_address
'Qing He'
;Hunan University
China
;
_audit_update_record             
;
2021-12-30 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-30

# start Validation Reply Form
_vrf_THETM01_2-receptor          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This may be due to the poor scattering of the data crystal, especially, at high angles.
;
_vrf_PLAT088_2-receptor          
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.99 Note  
RESPONSE: This may be due to the poor scattering of the data crystal, especially, at high angles.
;
_vrf_PLAT340_2-receptor          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02285 Ang.  
RESPONSE: This result is to be expected given the disorder and the poor scattering of the crystal inter alia at high angles.
;
# end Validation Reply Form

_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C60 H60 O15'
_chemical_formula_sum            'C62 H62 Cl6 O15'
_chemical_formula_weight         1259.81
_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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.537(8)
_cell_length_b                   17.518(9)
_cell_length_c                   36.815(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11955(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    377
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      13.77
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.4660
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1748 before and 0.0885 after correction.
The Ratio of minimum to maximum transmission is 0.6263.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.696
_exptl_crystal_size_mid          0.471
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43069
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        16.542
_diffrn_reflns_theta_max         16.542
_diffrn_reflns_theta_min         2.213
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                2765
_reflns_number_total             3154
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.073
_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)+(0.0829P)²+186.4910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C49-C48
 1.48 with sigma of 0.02
 C50-C51
 1.5 with sigma of 0.01
 O14-C52
 1.43 with sigma of 0.01
 Cl2-C61 \\sim Cl2A-C61
 with sigma of 0.02
 Cl4-C62A \\sim Cl5-C62A \\sim Cl6-C62A
 with sigma of 0.02
 Cl4-C62A \\sim Cl4-C62
 with sigma of 0.02
 Cl6-C62 \\sim Cl6A-C62
 with sigma of 0.02
 Cl5-C62A \\sim Cl5A-C62A
 with sigma of 0.02
 Cl6-Cl5A \\sim Cl6A-Cl5A
 with sigma of 0.02
 Cl5-C62A \\sim Cl5-C62
 with sigma of 0.02
 C62A-Cl6 \\sim C62A-Cl6A
 with sigma of 0.02
 C62A-Cl6 \\sim C62-Cl6
 with sigma of 0.02
 Cl4-C62 \\sim Cl6A-C62 \\sim Cl5A-C62
 with sigma of 0.02
 C53-C52 \\sim C57-C52 \\sim C57-C56 \\sim C56-C55 \\sim C55-C54 \\sim C54-C53
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O12 \\sim O14 \\sim O15 \\sim O13 \\sim C55 \\sim C47 \\sim C44 \\sim C51 \\sim
C53 \\sim C50 \\sim C46 \\sim C52 \\sim C57 \\sim C43 \\sim C45 \\sim C56 \\sim
C54 \\sim C48 \\sim C49: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C19 \\sim C40: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Cl1 \\sim Cl2 \\sim Cl3: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(C62A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl5) \\sim Ueq, Uanis(Cl6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C59) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C19) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C49) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C62) \\sim Ueq, Uanis(Cl6A) \\sim Ueq, Uanis(Cl5A) \\sim Ueq, Uanis(C62A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C61) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C20) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(O7)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(H61A)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(Cl6A)=Sof(Cl5A)=Sof(C62)=Sof(H62)=1-
 FVAR(1)
 Sof(H61)=Sof(Cl1A)=Sof(Cl3A)=Sof(Cl5)=Sof(Cl2A)=Sof(Cl6)=Sof(C62A)=Sof(H62A)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C61(H61A), C61(H61), C62A(H62A), C62(H62)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C28(H28A,H28B), C58(H58A,H58B), C1(H1A,H1B), C9(H9A,H9B),
 C21(H21A,H21B), C51(H51A,H51B), C11(H11A,H11B), C50(H50A,H50B), C30(H30A,H30B),
  C8(H8A,H8B), C38(H38A,H38B), C18(H18A,H18B), C41(H41A,H41B), C31(H31A,H31B),
 C29(H29A,H29B), C48(H48A,H48B), C49(H49A,H49B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C55(H55), C44(H44), C53(H53), C35(H35), C13(H13), C46(H46), C34(H34),
 C14(H14), C6(H6), C25(H25), C3(H3), C5(H5), C16(H16), C43(H43), C45(H45),
 C23(H23), C36(H36), C26(H26), C24(H24), C56(H56), C54(H54), C33(H33), C15(H15)
;
_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
Cl4 Cl 0.8978(2) 0.7976(3) 0.66744(11) 0.0819(15) Uani 1 1 d D . . . .
O1 O 0.8890(5) 0.8611(5) 0.3037(2) 0.038(3) Uani 1 1 d . . . . .
O6 O 0.7551(5) 0.6546(5) 0.4158(2) 0.038(2) Uani 1 1 d . . . . .
O12 O 1.0512(6) 0.9155(6) 0.5078(3) 0.0748(15) Uani 1 1 d . U . . .
O9 O 0.9060(4) 0.5296(5) 0.4972(2) 0.035(2) Uani 1 1 d . . . . .
O14 O 1.1871(5) 0.8500(6) 0.4125(3) 0.0794(15) Uani 1 1 d D U . . .
O11 O 0.9328(5) 0.9040(5) 0.4649(2) 0.041(3) Uani 1 1 d . . . . .
O10 O 0.9449(5) 0.6702(5) 0.4772(2) 0.030(2) Uani 1 1 d . . . . .
O5 O 0.8961(5) 0.6189(6) 0.3219(2) 0.044(3) Uani 1 1 d . . . . .
O8 O 0.8033(5) 0.4277(5) 0.4609(3) 0.037(2) Uani 1 1 d . . . . .
O4 O 0.7746(5) 0.5797(5) 0.2862(2) 0.047(3) Uani 1 1 d . . . . .
O7 O 0.7430(5) 0.5025(6) 0.4027(2) 0.039(3) Uani 1 1 d . U . . .
O3 O 0.7192(5) 0.6850(7) 0.2391(2) 0.045(3) Uani 1 1 d . . . . .
O15 O 1.0768(6) 0.8644(6) 0.3693(3) 0.0786(16) Uani 1 1 d . U . . .
O2 O 0.8002(6) 0.8221(6) 0.2486(2) 0.037(2) Uani 1 1 d . . . . .
O13 O 1.1641(6) 0.8150(6) 0.4874(3) 0.0785(15) Uani 1 1 d . U . . .
C19 C 0.8819(6) 0.7244(7) 0.3626(3) 0.025(4) Uani 1 1 d . U . . .
C10 C 0.6734(8) 0.6366(11) 0.2585(4) 0.057(5) Uani 1 1 d . . . . .
H10A H 0.630009 0.626873 0.244549 0.068 Uiso 1 1 calc R U . . .
H10B H 0.659629 0.660553 0.281212 0.068 Uiso 1 1 calc R U . . .
C4 C 0.9667(9) 0.9731(9) 0.2288(4) 0.070(5) Uani 1 1 d . U . . .
H4 H 1.004706 1.006660 0.224513 0.084 Uiso 1 1 calc R U . . .
C28 C 0.7233(8) 0.4251(7) 0.4096(4) 0.038(4) Uani 1 1 d . . . . .
H28A H 0.712875 0.398640 0.387044 0.046 Uiso 1 1 calc R U . . .
H28B H 0.681063 0.422699 0.425090 0.046 Uiso 1 1 calc R U . . .
C58 C 1.0058(6) 0.8961(7) 0.3736(3) 0.030(4) Uani 1 1 d . U . . .
H58A H 0.989624 0.920035 0.351287 0.036 Uiso 1 1 calc R U . . .
H58B H 1.005026 0.933599 0.392963 0.036 Uiso 1 1 calc R U . . .
C55 C 1.1957(8) 1.0150(9) 0.3308(5) 0.0799(16) Uani 1 1 d D U . . .
H55 H 1.198851 1.051674 0.312623 0.096 Uiso 1 1 calc R U . . .
C42 C 0.9260(8) 0.9079(8) 0.5036(4) 0.050(4) Uani 1 1 d . U . . .
C1 C 0.9418(7) 0.8056(7) 0.3156(3) 0.025(4) Uani 1 1 d . . . . .
H1A H 0.990084 0.826470 0.313330 0.030 Uiso 1 1 calc R U . . .
H1B H 0.938717 0.759889 0.300847 0.030 Uiso 1 1 calc R U . . .
C61 C 1.1206(7) 0.6971(8) 0.3742(3) 0.041(4) Uani 1 1 d D U . . .
H61A H 1.114567 0.752672 0.373903 0.050 Uiso 0.336(10) 1 calc R U P A 2
H61 H 1.105159 0.750449 0.376079 0.050 Uiso 0.664(10) 1 calc R U P A 1
C47 C 0.9908(10) 0.9148(9) 0.5236(5) 0.0741(16) Uani 1 1 d . U . . .
C9 C 0.6898(8) 0.7588(11) 0.2366(4) 0.045(4) Uani 1 1 d . . . . .
H9A H 0.674573 0.775893 0.260481 0.054 Uiso 1 1 calc R U . . .
H9B H 0.647937 0.758235 0.220813 0.054 Uiso 1 1 calc R U . . .
C44 C 0.8486(9) 0.9123(8) 0.5555(4) 0.0733(18) Uani 1 1 d . U . . .
H44 H 0.803066 0.912284 0.566086 0.088 Uiso 1 1 calc R U . . .
C32 C 0.9266(6) 0.5791(8) 0.5242(4) 0.028(4) Uani 1 1 d . U . . .
C21 C 0.8295(7) 0.6312(7) 0.4084(3) 0.035(4) Uani 1 1 d . . . . .
H21A H 0.830664 0.595193 0.388381 0.042 Uiso 1 1 calc R U . . .
H21B H 0.850128 0.606728 0.429642 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8101(7) 0.5241(9) 0.3037(4) 0.036(4) Uani 1 1 d . U . . .
C40 C 0.9474(6) 0.8081(7) 0.4188(3) 0.015(3) Uani 1 1 d . U . . .
C51 C 1.2492(9) 0.8392(9) 0.4358(4) 0.0795(15) Uani 1 1 d D U . . .
H51A H 1.267360 0.887769 0.444537 0.095 Uiso 1 1 calc R U . . .
H51B H 1.287595 0.812836 0.423001 0.095 Uiso 1 1 calc R U . . .
C37 C 0.9442(6) 0.6533(8) 0.5143(4) 0.026(4) Uani 1 1 d . U . . .
C53 C 1.2581(9) 0.9488(9) 0.3810(4) 0.0798(16) Uani 1 1 d D U . . .
H53 H 1.300032 0.942943 0.394561 0.096 Uiso 1 1 calc R U . . .
C20 C 0.8718(7) 0.7020(7) 0.3989(4) 0.026(4) Uani 1 1 d . U . . .
C35 C 0.9651(7) 0.6848(11) 0.5764(5) 0.036(4) Uani 1 1 d . . . . .
H35 H 0.976893 0.720964 0.593879 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7114(8) 0.5636(10) 0.2659(4) 0.048(4) Uani 1 1 d . . . . .
H11A H 0.680168 0.529558 0.279539 0.057 Uiso 1 1 calc R U . . .
H11B H 0.724089 0.538807 0.243242 0.057 Uiso 1 1 calc R U . . .
C39 C 0.9037(6) 0.7458(7) 0.4272(4) 0.025(4) Uani 1 1 d . . . . .
C27 C 0.6948(9) 0.5484(8) 0.3863(4) 0.031(4) Uani 1 1 d . . . . .
C22 C 0.7026(8) 0.6265(10) 0.3928(4) 0.032(4) Uani 1 1 d . U . . .
C50 C 1.2217(9) 0.7924(9) 0.4661(4) 0.0792(15) Uani 1 1 d D U . . .
H50A H 1.209162 0.743033 0.455982 0.095 Uiso 1 1 calc R U . . .
H50B H 1.261987 0.783905 0.482434 0.095 Uiso 1 1 calc R U . . .
C30 C 0.8727(9) 0.4083(8) 0.4743(4) 0.040(4) Uani 1 1 d . . . . .
H30A H 0.908691 0.419022 0.455832 0.048 Uiso 1 1 calc R U . . .
H30B H 0.874418 0.354114 0.479662 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7904(8) 0.4470(9) 0.3042(4) 0.046(4) Uani 1 1 d . U . . .
H13 H 0.749234 0.431301 0.291862 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7449(10) 0.8112(9) 0.2220(4) 0.053(4) Uani 1 1 d . . . . .
H8A H 0.765541 0.789956 0.199968 0.064 Uiso 1 1 calc R U . . .
H8B H 0.722915 0.859867 0.215985 0.064 Uiso 1 1 calc R U . . .
C46 C 0.9733(10) 0.9172(9) 0.5625(4) 0.0737(17) Uani 1 1 d . U . . .
H46 H 1.011393 0.919332 0.578954 0.088 Uiso 1 1 calc R U . . .
C34 C 0.9491(7) 0.6113(12) 0.5866(4) 0.034(4) Uani 1 1 d . . . . .
H34 H 0.951140 0.597166 0.610964 0.041 Uiso 1 1 calc R U . . .
C52 C 1.1947(8) 0.9056(8) 0.3861(4) 0.0794(15) Uani 1 1 d D U . . .
C14 C 0.8304(9) 0.3951(8) 0.3224(4) 0.051(4) Uani 1 1 d . . . . .
H14 H 0.817302 0.343918 0.321513 0.061 Uiso 1 1 calc R U . . .
C6 C 0.8642(8) 0.9062(8) 0.2073(5) 0.042(4) Uani 1 1 d . . . . .
H6 H 0.831922 0.895369 0.188641 0.051 Uiso 1 1 calc R U . . .
C2 C 0.9009(7) 0.8913(8) 0.2694(4) 0.032(4) Uani 1 1 d . U . . .
C25 C 0.5904(9) 0.5782(15) 0.3500(4) 0.047(4) Uani 1 1 d . . . . .
H25 H 0.552327 0.561285 0.335657 0.056 Uiso 1 1 calc R U . . .
C57 C 1.1377(9) 0.9180(9) 0.3641(4) 0.0791(15) Uani 1 1 d D U . . .
C3 C 0.9576(8) 0.9408(8) 0.2638(4) 0.048(4) Uani 1 1 d . U . . .
H3 H 0.989190 0.952782 0.282589 0.057 Uiso 1 1 calc R U . . .
C59 C 0.9590(6) 0.8282(6) 0.3830(3) 0.019(3) Uani 1 1 d . U . . .
C5 C 0.9200(8) 0.9553(9) 0.2011(4) 0.057(5) Uani 1 1 d . U . . .
H5 H 0.926374 0.976704 0.178230 0.068 Uiso 1 1 calc R U . . .
C16 C 0.9107(7) 0.4922(9) 0.3421(4) 0.040(4) Uani 1 1 d . U . . .
H16 H 0.951298 0.507609 0.354966 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8901(7) 0.7239(8) 0.4657(4) 0.031(4) Uani 1 1 d . . . . .
H38A H 0.891551 0.768958 0.481070 0.037 Uiso 1 1 calc R U . . .
H38B H 0.842733 0.700903 0.467969 0.037 Uiso 1 1 calc R U . . .
C43 C 0.8589(9) 0.9079(9) 0.5156(4) 0.0732(19) Uani 1 1 d . U . . .
H43 H 0.819944 0.905217 0.499734 0.088 Uiso 1 1 calc R U . . .
C18 C 0.8471(7) 0.6791(8) 0.3328(3) 0.032(4) Uani 1 1 d . . . . .
H18A H 0.802060 0.657331 0.341289 0.038 Uiso 1 1 calc R U . . .
H18B H 0.836761 0.711991 0.312239 0.038 Uiso 1 1 calc R U . . .
C45 C 0.9089(9) 0.9164(9) 0.5754(5) 0.0735(17) Uani 1 1 d . U . . .
H45 H 0.903814 0.918942 0.600494 0.088 Uiso 1 1 calc R U . . .
C41 C 0.9835(7) 0.8502(7) 0.4497(3) 0.030(4) Uani 1 1 d . . . . .
H41A H 0.998863 0.814296 0.468150 0.036 Uiso 1 1 calc R U . . .
H41B H 1.025789 0.877071 0.440786 0.036 Uiso 1 1 calc R U . . .
C23 C 0.6554(9) 0.6784(8) 0.3783(4) 0.040(4) Uani 1 1 d . . . . .
H23 H 0.661913 0.730094 0.382883 0.048 Uiso 1 1 calc R U . . .
C36 C 0.9639(7) 0.7049(8) 0.5405(5) 0.040(4) Uani 1 1 d . . . . .
H36 H 0.976615 0.754314 0.533817 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6383(10) 0.5258(10) 0.3641(4) 0.038(4) Uani 1 1 d . . . . .
H26 H 0.632550 0.474320 0.358602 0.046 Uiso 1 1 calc R U . . .
C60 C 0.9259(6) 0.7870(6) 0.3547(3) 0.016(3) Uani 1 1 d . U . . .
C24 C 0.5979(9) 0.6550(13) 0.3568(4) 0.047(4) Uani 1 1 d . . . . .
H24 H 0.565459 0.690247 0.347220 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8724(7) 0.5434(9) 0.3234(3) 0.033(4) Uani 1 1 d . U . . .
C56 C 1.1334(9) 0.9703(9) 0.3367(4) 0.0796(16) Uani 1 1 d D U . . .
H56 H 1.091952 0.976122 0.322744 0.096 Uiso 1 1 calc R U . . .
C31 C 0.8895(7) 0.4526(9) 0.5077(4) 0.034(4) Uani 1 1 d . . . . .
H31A H 0.848408 0.452109 0.524043 0.040 Uiso 1 1 calc R U . . .
H31B H 0.930368 0.430113 0.520225 0.040 Uiso 1 1 calc R U . . .
C54 C 1.2497(9) 0.9998(9) 0.3538(4) 0.0799(16) Uani 1 1 d D U . . .
H54 H 1.289904 1.030739 0.350290 0.096 Uiso 1 1 calc R U . . .
C33 C 0.9298(7) 0.5590(10) 0.5605(5) 0.038(4) Uani 1 1 d . . . . .
H33 H 0.918789 0.509215 0.567363 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8548(9) 0.8721(9) 0.2410(4) 0.034(4) Uani 1 1 d . . . . .
C29 C 0.7872(8) 0.3903(8) 0.4281(5) 0.046(4) Uani 1 1 d . . . . .
H29A H 0.777449 0.336836 0.432996 0.055 Uiso 1 1 calc R U . . .
H29B H 0.828699 0.393006 0.412115 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8904(9) 0.4166(9) 0.3423(4) 0.049(4) Uani 1 1 d . . . . .
H15 H 0.916452 0.380761 0.355561 0.059 Uiso 1 1 calc R U . . .
Cl1A Cl 1.0691(9) 0.6527(11) 0.3383(5) 0.081(6) Uani 0.664(10) 1 d . . P A 1
Cl3A Cl 1.1059(6) 0.6540(5) 0.4155(2) 0.095(3) Uani 0.664(10) 1 d . U P A 1
Cl5 Cl 1.0061(3) 0.7284(4) 0.71496(17) 0.063(3) Uani 0.664(10) 1 d D U P A 1
Cl2A Cl 1.2140(3) 0.6962(5) 0.3637(3) 0.059(3) Uani 0.664(10) 1 d D . P A 1
Cl6 Cl 0.9545(4) 0.8794(4) 0.72856(19) 0.089(3) Uani 0.664(10) 1 d D U P A 1
C62A C 0.9303(10) 0.7885(8) 0.7122(4) 0.050(7) Uani 0.664(10) 1 d D U P A 1
H62A H 0.891859 0.767626 0.727583 0.060 Uiso 0.664(10) 1 calc R U P A 1
C48 C 1.1169(8) 0.9035(10) 0.5284(4) 0.0760(15) Uani 1 1 d D U . B 1
H48A H 1.127055 0.948026 0.543180 0.091 Uiso 1 1 calc R U . B 1
H48B H 1.111273 0.859888 0.544363 0.091 Uiso 1 1 calc R U . B 1
C49 C 1.1759(8) 0.8902(9) 0.5035(4) 0.0773(15) Uani 1 1 d D U . B 1
H49A H 1.221579 0.891268 0.516423 0.093 Uiso 1 1 calc R U . B 1
H49B H 1.176798 0.929198 0.484851 0.093 Uiso 1 1 calc R U . B 1
Cl1 Cl 1.0864(18) 0.662(2) 0.3376(9) 0.056(11) Uani 0.336(10) 1 d . U P A 2
Cl2 Cl 1.2101(10) 0.6756(15) 0.3804(7) 0.130(13) Uani 0.336(10) 1 d D U P A 2
Cl3 Cl 1.0679(10) 0.6572(8) 0.4111(4) 0.070(6) Uani 0.336(10) 1 d . U P A 2
Cl6A Cl 0.8990(9) 0.9145(8) 0.7244(4) 0.085(6) Uani 0.336(10) 1 d D U P A 2
Cl5A Cl 0.9851(8) 0.7815(10) 0.7296(4) 0.086(6) Uani 0.336(10) 1 d D U P A 2
C62 C 0.9000(15) 0.8159(12) 0.7150(5) 0.059(14) Uani 0.336(10) 1 d D U P A 2
H62 H 0.860533 0.789555 0.727580 0.071 Uiso 0.336(10) 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
Cl4 C62A 1.763(13) . ?
Cl4 C62 1.782(17) . ?
O1 C1 1.447(13) . ?
O1 C2 1.387(15) . ?
O6 C21 1.465(14) . ?
O6 C22 1.382(16) . ?
O12 C47 1.260(17) . ?
O12 C48 1.450(17) . ?
O9 C32 1.373(15) . ?
O9 C31 1.437(14) . ?
O14 C51 1.449(17) . ?
O14 C52 1.383(10) . ?
O11 C42 1.432(16) . ?
O11 C41 1.445(14) . ?
O10 C37 1.397(15) . ?
O10 C38 1.448(14) . ?
O5 C18 1.448(14) . ?
O5 C17 1.394(15) . ?
O8 C30 1.419(15) . ?
O8 C29 1.407(15) . ?
O4 C12 1.340(15) . ?
O4 C11 1.419(14) . ?
O7 C28 1.427(14) . ?
O7 C27 1.343(15) . ?
O3 C10 1.397(16) . ?
O3 C9 1.405(16) . ?
O15 C58 1.437(14) . ?
O15 C57 1.481(18) . ?
O2 C8 1.432(15) . ?
O2 C7 1.367(16) . ?
O13 C50 1.382(16) . ?
O13 C49 1.462(17) . ?
C19 C20 1.404(15) . ?
C19 C18 1.501(16) . ?
C19 C60 1.397(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.485(19) . ?
C4 H4 0.9300 . ?
C4 C3 1.418(18) . ?
C4 C5 1.372(18) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.497(17) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.512(15) . ?
C55 H55 0.9300 . ?
C55 C56 1.412(13) . ?
C55 C54 1.338(13) . ?
C42 C47 1.41(2) . ?
C42 C43 1.319(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C60 1.506(15) . ?
C61 H61A 0.9800 . ?
C61 H61 0.9800 . ?
C61 Cl1A 1.81(2) . ?
C61 Cl3A 1.719(15) . ?
C61 Cl2A 1.773(14) . ?
C61 Cl1 1.61(4) . ?
C61 Cl2 1.72(2) . ?
C61 Cl3 1.81(2) . ?
C47 C46 1.47(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.476(18) . ?
C44 H44 0.9300 . ?
C44 C43 1.49(2) . ?
C44 C45 1.338(19) . ?
C32 C37 1.389(17) . ?
C32 C33 1.383(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.509(17) . ?
C12 C13 1.400(17) . ?
C12 C17 1.404(16) . ?
C40 C39 1.394(15) . ?
C40 C59 1.381(14) . ?
C40 C41 1.511(16) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.475(10) . ?
C37 C36 1.374(17) . ?
C53 H53 0.9300 . ?
C53 C52 1.409(13) . ?
C53 C54 1.352(13) . ?
C20 C39 1.423(16) . ?
C35 H35 0.9300 . ?
C35 C34 1.374(18) . ?
C35 C36 1.366(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C39 C38 1.493(16) . ?
C27 C22 1.397(18) . ?
C27 C26 1.388(18) . ?
C22 C23 1.369(17) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.489(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.350(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C46 H46 0.9300 . ?
C46 C45 1.284(19) . ?
C34 H34 0.9300 . ?
C34 C33 1.377(18) . ?
C52 C57 1.351(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(18) . ?
C6 H6 0.9300 . ?
C6 C5 1.366(18) . ?
C6 C7 1.387(18) . ?
C2 C3 1.378(17) . ?
C2 C7 1.391(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(19) . ?
C25 C24 1.38(2) . ?
C57 C56 1.363(13) . ?
C3 H3 0.9300 . ?
C59 C60 1.407(14) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.334(16) . ?
C16 C15 1.376(18) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C43 H43 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C45 H45 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C24 1.389(18) . ?
C36 H36 0.9300 . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C56 H56 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C54 H54 0.9300 . ?
C33 H33 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C15 H15 0.9300 . ?
Cl5 C62A 1.759(14) . ?
Cl6 C62A 1.761(13) . ?
C62A H62A 0.9800 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.444(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
Cl6A C62 1.762(17) . ?
Cl5A C62 1.773(18) . ?
C62 H62 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
C2 O1 C1 115.1(9) . . ?
C22 O6 C21 116.7(10) . . ?
C47 O12 C48 120.3(13) . . ?
C32 O9 C31 117.1(10) . . ?
C52 O14 C51 115.3(11) . . ?
C42 O11 C41 118.3(9) . . ?
C37 O10 C38 114.5(9) . . ?
C17 O5 C18 118.9(9) . . ?
C29 O8 C30 112.2(11) . . ?
C12 O4 C11 121.0(11) . . ?
C27 O7 C28 118.6(11) . . ?
C10 O3 C9 110.8(12) . . ?
C58 O15 C57 117.9(10) . . ?
C7 O2 C8 118.3(11) . . ?
C50 O13 C49 111.9(12) . . ?
C20 C19 C18 119.3(11) . . ?
C60 C19 C20 119.7(12) . . ?
C60 C19 C18 120.9(11) . . ?
O3 C10 H10A 109.8 . . ?
O3 C10 H10B 109.8 . . ?
O3 C10 C11 109.3(13) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.6(16) . . ?
O7 C28 H28A 110.7 . . ?
O7 C28 H28B 110.7 . . ?
O7 C28 C29 105.5(11) . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
O15 C58 H58A 110.9 . . ?
O15 C58 H58B 110.9 . . ?
O15 C58 C59 104.3(9) . . ?
H58A C58 H58B 108.9 . . ?
C59 C58 H58A 110.9 . . ?
C59 C58 H58B 110.9 . . ?
C56 C55 H55 123.1 . . ?
C54 C55 H55 123.1 . . ?
C54 C55 C56 113.9(16) . . ?
C47 C42 O11 116.6(13) . . ?
C43 C42 O11 114.4(14) . . ?
C43 C42 C47 128.9(17) . . ?
O1 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
O1 C1 C60 107.6(9) . . ?
H1A C1 H1B 108.5 . . ?
C60 C1 H1A 110.2 . . ?
C60 C1 H1B 110.2 . . ?
Cl1A C61 H61 108.0 . . ?
Cl3A C61 H61 108.0 . . ?
Cl3A C61 Cl1A 111.9(9) . . ?
Cl3A C61 Cl2A 110.1(9) . . ?
Cl2A C61 H61 108.0 . . ?
Cl2A C61 Cl1A 110.7(10) . . ?
Cl1 C61 H61A 109.2 . . ?
Cl1 C61 Cl2 114.1(17) . . ?
Cl1 C61 Cl3 105.4(15) . . ?
Cl2 C61 H61A 109.2 . . ?
Cl2 C61 Cl3 109.6(12) . . ?
Cl3 C61 H61A 109.2 . . ?
O12 C47 C42 120.9(16) . . ?
O12 C47 C46 130.2(16) . . ?
C42 C47 C46 108.8(16) . . ?
O3 C9 H9A 109.9 . . ?
O3 C9 H9B 109.9 . . ?
O3 C9 C8 109.1(12) . . ?
H9A C9 H9B 108.3 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C43 C44 H44 122.0 . . ?
C45 C44 H44 122.0 . . ?
C45 C44 C43 115.9(16) . . ?
O9 C32 C37 117.7(15) . . ?
O9 C32 C33 123.5(14) . . ?
C33 C32 C37 118.9(15) . . ?
O6 C21 H21A 110.2 . . ?
O6 C21 H21B 110.2 . . ?
O6 C21 C20 107.6(10) . . ?
H21A C21 H21B 108.5 . . ?
C20 C21 H21A 110.2 . . ?
C20 C21 H21B 110.2 . . ?
O4 C12 C13 125.3(13) . . ?
O4 C12 C17 118.5(13) . . ?
C13 C12 C17 116.1(15) . . ?
C39 C40 C41 118.2(10) . . ?
C59 C40 C39 120.1(11) . . ?
C59 C40 C41 121.7(11) . . ?
O14 C51 H51A 110.9 . . ?
O14 C51 H51B 110.9 . . ?
O14 C51 C50 104.2(13) . . ?
H51A C51 H51B 108.9 . . ?
C50 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
C32 C37 O10 117.3(14) . . ?
C36 C37 O10 123.1(13) . . ?
C36 C37 C32 119.6(14) . . ?
C52 C53 H53 124.5 . . ?
C54 C53 H53 124.5 . . ?
C54 C53 C52 111.0(15) . . ?
C19 C20 C21 121.4(12) . . ?
C19 C20 C39 119.3(12) . . ?
C39 C20 C21 119.3(11) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.3(13) . . ?
O4 C11 C10 108.5(12) . . ?
O4 C11 H11A 110.0 . . ?
O4 C11 H11B 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C40 C39 C20 120.2(11) . . ?
C40 C39 C38 120.7(11) . . ?
C20 C39 C38 119.2(11) . . ?
O7 C27 C22 116.2(15) . . ?
O7 C27 C26 126.6(14) . . ?
C26 C27 C22 117.2(14) . . ?
O6 C22 C27 121.7(15) . . ?
C23 C22 O6 117.0(16) . . ?
C23 C22 C27 121.2(15) . . ?
O13 C50 C51 122.4(14) . . ?
O13 C50 H50A 106.7 . . ?
O13 C50 H50B 106.7 . . ?
C51 C50 H50A 106.7 . . ?
C51 C50 H50B 106.7 . . ?
H50A C50 H50B 106.6 . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
O8 C30 C31 110.5(11) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(14) . . ?
C14 C13 H13 119.6 . . ?
O2 C8 C9 109.2(12) . . ?
O2 C8 H8A 109.8 . . ?
O2 C8 H8B 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C47 C46 H46 117.8 . . ?
C45 C46 C47 124.4(17) . . ?
C45 C46 H46 117.8 . . ?
C35 C34 H34 120.4 . . ?
C35 C34 C33 119.2(13) . . ?
C33 C34 H34 120.4 . . ?
O14 C52 C53 123.8(14) . . ?
C57 C52 O14 117.1(14) . . ?
C57 C52 C53 119.1(14) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(14) . . ?
C15 C14 H14 119.3 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(15) . . ?
C7 C6 H6 119.5 . . ?
O1 C2 C7 119.6(13) . . ?
C3 C2 O1 119.7(14) . . ?
C3 C2 C7 120.6(15) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.3(14) . . ?
C52 C57 O15 114.6(14) . . ?
C52 C57 C56 126.7(16) . . ?
C56 C57 O15 118.6(13) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 C4 118.5(14) . . ?
C2 C3 H3 120.8 . . ?
C40 C59 C58 120.5(11) . . ?
C40 C59 C60 120.5(11) . . ?
C60 C59 C58 119.0(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(15) . . ?
C6 C5 H5 120.1 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.3(14) . . ?
C15 C16 H16 119.8 . . ?
O10 C38 C39 108.9(10) . . ?
O10 C38 H38A 109.9 . . ?
O10 C38 H38B 109.9 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C42 C43 C44 116.8(16) . . ?
C42 C43 H43 121.6 . . ?
C44 C43 H43 121.6 . . ?
O5 C18 C19 108.6(10) . . ?
O5 C18 H18A 110.0 . . ?
O5 C18 H18B 110.0 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C44 C45 H45 117.4 . . ?
C46 C45 C44 125.1(18) . . ?
C46 C45 H45 117.4 . . ?
O11 C41 C40 108.8(10) . . ?
O11 C41 H41A 109.9 . . ?
O11 C41 H41B 109.9 . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(14) . . ?
C24 C23 H23 119.4 . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 120.9(14) . . ?
C35 C36 H36 119.5 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.2(14) . . ?
C25 C26 H26 119.4 . . ?
C19 C60 C1 118.9(10) . . ?
C19 C60 C59 120.2(11) . . ?
C59 C60 C1 120.7(10) . . ?
C25 C24 C23 117.9(15) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
O5 C17 C12 117.8(12) . . ?
C16 C17 O5 119.4(13) . . ?
C16 C17 C12 122.8(15) . . ?
C55 C56 H56 122.0 . . ?
C57 C56 C55 116.0(16) . . ?
C57 C56 H56 122.0 . . ?
O9 C31 C30 108.1(10) . . ?
O9 C31 H31A 110.1 . . ?
O9 C31 H31B 110.1 . . ?
C30 C31 H31A 110.1 . . ?
C30 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C55 C54 C53 133.3(18) . . ?
C55 C54 H54 113.3 . . ?
C53 C54 H54 113.3 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(14) . . ?
C34 C33 H33 119.4 . . ?
O2 C7 C6 123.5(13) . . ?
O2 C7 C2 117.1(14) . . ?
C6 C7 C2 119.4(16) . . ?
O8 C29 C28 111.7(12) . . ?
O8 C29 H29A 109.3 . . ?
O8 C29 H29B 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(14) . . ?
C16 C15 H15 120.8 . . ?
Cl4 C62A H62A 109.0 . . ?
Cl5 C62A Cl4 112.4(9) . . ?
Cl5 C62A Cl6 108.5(9) . . ?
Cl5 C62A H62A 109.0 . . ?
Cl6 C62A Cl4 109.0(8) . . ?
Cl6 C62A H62A 109.0 . . ?
O12 C48 H48A 109.8 . . ?
O12 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 O12 109.3(13) . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
O13 C49 H49A 110.4 . . ?
O13 C49 H49B 110.4 . . ?
C48 C49 O13 106.8(13) . . ?
C48 C49 H49A 110.4 . . ?
C48 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
Cl4 C62 H62 111.2 . . ?
Cl6A C62 Cl4 111.7(13) . . ?
Cl6A C62 Cl5A 106.4(15) . . ?
Cl6A C62 H62 111.2 . . ?
Cl5A C62 Cl4 104.8(13) . . ?
Cl5A C62 H62 111.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C60 C19 93.4(12) . . . . ?
O1 C1 C60 C59 -91.4(12) . . . . ?
O1 C2 C3 C4 -177.5(12) . . . . ?
O1 C2 C7 O2 -1.7(17) . . . . ?
O1 C2 C7 C6 175.9(11) . . . . ?
O6 C21 C20 C19 -94.7(13) . . . . ?
O6 C21 C20 C39 87.0(13) . . . . ?
O6 C22 C23 C24 -175.7(11) . . . . ?
O12 C47 C46 C45 179.7(17) . . . . ?
O12 C48 C49 O13 -70.3(16) . . . . ?
O9 C32 C37 O10 -4.8(16) . . . . ?
O9 C32 C37 C36 178.9(11) . . . . ?
O9 C32 C33 C34 -178.3(11) . . . . ?
O14 C51 C50 O13 -56.8(19) . . . . ?
O14 C52 C57 O15 -6(2) . . . . ?
O14 C52 C57 C56 179.3(15) . . . . ?
O11 C42 C47 O12 -2(2) . . . . ?
O11 C42 C47 C46 -179.5(12) . . . . ?
O11 C42 C43 C44 -179.6(11) . . . . ?
O10 C37 C36 C35 -177.3(11) . . . . ?
O8 C30 C31 O9 -74.7(13) . . . . ?
O4 C12 C13 C14 179.2(12) . . . . ?
O4 C12 C17 O5 -3.5(17) . . . . ?
O4 C12 C17 C16 179.1(12) . . . . ?
O7 C28 C29 O8 60.4(13) . . . . ?
O7 C27 C22 O6 -2.4(17) . . . . ?
O7 C27 C22 C23 -178.3(11) . . . . ?
O7 C27 C26 C25 177.3(12) . . . . ?
O3 C10 C11 O4 59.3(14) . . . . ?
O3 C9 C8 O2 -69.9(14) . . . . ?
O15 C58 C59 C40 91.6(12) . . . . ?
O15 C58 C59 C60 -90.0(12) . . . . ?
O15 C57 C56 C55 -174.2(13) . . . . ?
C19 C20 C39 C40 -3.1(17) . . . . ?
C19 C20 C39 C38 177.2(11) . . . . ?
C10 O3 C9 C8 169.8(11) . . . . ?
C28 O7 C27 C22 155.3(11) . . . . ?
C28 O7 C27 C26 -24.1(17) . . . . ?
C58 O15 C57 C52 130.2(14) . . . . ?
C58 O15 C57 C56 -54.2(19) . . . . ?
C58 C59 C60 C19 -179.5(10) . . . . ?
C58 C59 C60 C1 5.3(16) . . . . ?
C42 O11 C41 C40 134.1(11) . . . . ?
C42 C47 C46 C45 -3(2) . . . . ?
C1 O1 C2 C3 -70.8(14) . . . . ?
C1 O1 C2 C7 110.2(12) . . . . ?
C47 O12 C48 C49 167.5(14) . . . . ?
C47 C42 C43 C44 -3(2) . . . . ?
C47 C46 C45 C44 1(3) . . . . ?
C9 O3 C10 C11 -170.5(11) . . . . ?
C32 O9 C31 C30 -176.8(10) . . . . ?
C32 C37 C36 C35 -1.3(19) . . . . ?
C21 O6 C22 C27 54.1(15) . . . . ?
C21 O6 C22 C23 -129.9(11) . . . . ?
C21 C20 C39 C40 175.2(11) . . . . ?
C21 C20 C39 C38 -4.5(17) . . . . ?
C12 O4 C11 C10 164.5(12) . . . . ?
C12 C13 C14 C15 3(2) . . . . ?
C40 C39 C38 O10 -90.0(13) . . . . ?
C40 C59 C60 C19 -1.2(16) . . . . ?
C40 C59 C60 C1 -176.3(11) . . . . ?
C51 O14 C52 C53 1(2) . . . . ?
C51 O14 C52 C57 -179.3(14) . . . . ?
C37 O10 C38 C39 171.6(10) . . . . ?
C37 C32 C33 C34 0.9(18) . . . . ?
C53 C52 C57 O15 174.1(13) . . . . ?
C53 C52 C57 C56 -1(3) . . . . ?
C20 C19 C18 O5 -89.0(13) . . . . ?
C20 C19 C60 C1 174.2(11) . . . . ?
C20 C19 C60 C59 -1.0(16) . . . . ?
C20 C39 C38 O10 89.7(12) . . . . ?
C35 C34 C33 C32 0.1(19) . . . . ?
C11 O4 C12 C13 0.0(18) . . . . ?
C11 O4 C12 C17 179.9(11) . . . . ?
C39 C40 C59 C58 179.5(10) . . . . ?
C39 C40 C59 C60 1.2(16) . . . . ?
C39 C40 C41 O11 -82.7(12) . . . . ?
C27 O7 C28 C29 -179.3(11) . . . . ?
C27 C22 C23 C24 0.4(19) . . . . ?
C22 O6 C21 C20 116.5(12) . . . . ?
C22 C27 C26 C25 -2.1(18) . . . . ?
C22 C23 C24 C25 -1.0(19) . . . . ?
C50 O13 C49 C48 -173.2(13) . . . . ?
C30 O8 C29 C28 -165.7(10) . . . . ?
C13 C12 C17 O5 176.5(11) . . . . ?
C13 C12 C17 C16 -1.0(18) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C8 O2 C7 C6 -7.9(17) . . . . ?
C8 O2 C7 C2 169.6(11) . . . . ?
C34 C35 C36 C37 2(2) . . . . ?
C52 O14 C51 C50 166.7(13) . . . . ?
C52 C53 C54 C55 -2(3) . . . . ?
C52 C57 C56 C55 1(3) . . . . ?
C2 O1 C1 C60 172.9(10) . . . . ?
C57 O15 C58 C59 -173.0(11) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C3 C2 C7 O2 179.4(11) . . . . ?
C3 C2 C7 C6 -3.0(19) . . . . ?
C59 C40 C39 C20 0.9(16) . . . . ?
C59 C40 C39 C38 -179.4(11) . . . . ?
C59 C40 C41 O11 99.8(12) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C5 C6 C7 O2 -179.4(12) . . . . ?
C5 C6 C7 C2 3.1(19) . . . . ?
C38 O10 C37 C32 114.1(11) . . . . ?
C38 O10 C37 C36 -69.8(14) . . . . ?
C43 C42 C47 O12 -178.3(15) . . . . ?
C43 C42 C47 C46 4(2) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C18 O5 C17 C12 56.8(15) . . . . ?
C18 O5 C17 C16 -125.6(12) . . . . ?
C18 C19 C20 C21 2.8(17) . . . . ?
C18 C19 C20 C39 -178.9(11) . . . . ?
C18 C19 C60 C1 -3.8(16) . . . . ?
C18 C19 C60 C59 -179.0(11) . . . . ?
C45 C44 C43 C42 0(2) . . . . ?
C41 O11 C42 C47 49.9(16) . . . . ?
C41 O11 C42 C43 -133.1(13) . . . . ?
C41 C40 C39 C20 -176.6(11) . . . . ?
C41 C40 C39 C38 3.1(16) . . . . ?
C41 C40 C59 C58 -3.0(16) . . . . ?
C41 C40 C59 C60 178.7(11) . . . . ?
C36 C35 C34 C33 -1.8(19) . . . . ?
C26 C27 C22 O6 177.0(10) . . . . ?
C26 C27 C22 C23 1.2(18) . . . . ?
C26 C25 C24 C23 0(2) . . . . ?
C60 C19 C20 C21 -175.2(11) . . . . ?
C60 C19 C20 C39 3.1(17) . . . . ?
C60 C19 C18 O5 89.0(13) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C17 O5 C18 C19 123.2(11) . . . . ?
C17 C12 C13 C14 -0.7(18) . . . . ?
C17 C16 C15 C14 1.0(19) . . . . ?
C56 C55 C54 C53 2(3) . . . . ?
C31 O9 C32 C37 178.7(10) . . . . ?
C31 O9 C32 C33 -2.1(16) . . . . ?
C54 C55 C56 C57 -1(2) . . . . ?
C54 C53 C52 O14 -178.8(14) . . . . ?
C54 C53 C52 C57 2(2) . . . . ?
C33 C32 C37 O10 175.9(10) . . . . ?
C33 C32 C37 C36 -0.3(18) . . . . ?
C7 O2 C8 C9 -176.6(11) . . . . ?
C7 C6 C5 C4 -2(2) . . . . ?
C7 C2 C3 C4 1.4(19) . . . . ?
C29 O8 C30 C31 176.5(11) . . . . ?
C15 C16 C17 O5 -176.6(11) . . . . ?
C15 C16 C17 C12 1(2) . . . . ?
C48 O12 C47 C42 -164.6(14) . . . . ?
C48 O12 C47 C46 13(2) . . . . ?
C49 O13 C50 C51 -55.5(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
