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

data_tj12
_database_code_depnum_ccdc_archive 'CCDC 2070350'
loop_
_audit_author_name
_audit_author_address
'Harilal '
;university of Hyderabad
India
;
_audit_update_record             
;
2022-03-14 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H34 O6, 5(C4 H8 O2)'
_chemical_formula_sum            'C70 H74 O16'
_chemical_formula_weight         1171.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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                   12.9173(3)
_cell_length_b                   13.0433(2)
_cell_length_c                   19.2711(3)
_cell_angle_alpha                107.7810(10)
_cell_angle_beta                 97.242(2)
_cell_angle_gamma                97.459(2)
_cell_volume                     3018.03(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12603
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.994
_cell_measurement_theta_min      2.104
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51276
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         2.104
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6663
_reflns_number_total             12603
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         12603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.050
_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)+(0.0898P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.2108
_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) groups
2.a Ternary CH refined with riding coordinates:
 C00Y(H00Y), C011(H011), C012(H012), C017(H017)
2.b Secondary CH2 refined with riding coordinates:
 C01N(H01I,H01N), C01Q(H01P,H01Q), C01U(H01R,H01U), C01Y(H01V,H01X), C01V(H01Y,
 H), C01X(H01,HA), C020(H02D,H02E), C022(H02F,H02G), C021(H02H,H02I), C023(H02J,
 H02K), C02A(H02L,H02M), C02E(H02N,H02O), C024(H02P,H02Q), C028(H02R,H02S),
 C029(H02T,H02U), C02D(H02V,H02W), C026(H02X,H02Y), C027(H02Z,HB), C02B(H02,HC),
  C02C(H0AA,HD)
2.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00W(H00W), C00Z(H00Z), C010(H010), C013(H013), C016(H016),
 C018(H018), C019(H019), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F),
 C01G(H01G), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O),
 C01S(H01S), C01T(H01T), C01W(H01W), C01Z(H01Z)
2.d Idealised Me refined as rotating group:
 C01P(H01A,H01D,H01H), C025(H02A,H02B,H02C)
2.e Idealised tetrahedral OH refined as rotating group:
 O007(H007), O00A(H00A)
;
_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
O001 O 0.55340(15) 0.74722(15) 0.38416(9) 0.0261(5) Uani 1 1 d . . . . .
O002 O 0.49700(15) 0.76506(16) 0.09727(9) 0.0283(5) Uani 1 1 d . . . . .
O005 O 0.71469(17) 0.42788(17) 0.55394(11) 0.0374(5) Uani 1 1 d . . . . .
O007 O 0.82925(17) 0.43715(18) 0.47726(12) 0.0397(6) Uani 1 1 d . . . . .
H007 H 0.8607 0.4032 0.5000 0.060 Uiso 1 1 calc GR . . . .
O009 O 0.20183(19) 1.06916(18) -0.00887(12) 0.0484(6) Uani 1 1 d . . . . .
O00A O 0.1757(2) 1.0879(2) 0.10611(12) 0.0503(6) Uani 1 1 d . . . . .
H00A H 0.1364 1.1287 0.0975 0.075 Uiso 1 1 calc GR . . . .
C00G C 0.5958(2) 0.6691(2) 0.40754(14) 0.0235(6) Uani 1 1 d . . . . .
C00H C 0.7785(2) 0.9108(2) 0.23633(15) 0.0256(7) Uani 1 1 d . . . . .
C00I C 0.5155(2) 0.7561(2) 0.16829(14) 0.0254(7) Uani 1 1 d . . . . .
C00J C 0.5944(2) 0.8291(2) 0.22253(14) 0.0249(7) Uani 1 1 d . . . . .
C00K C 0.2661(2) 0.6093(2) 0.16825(14) 0.0252(7) Uani 1 1 d . . . . .
C00L C 0.6672(2) 1.0176(2) 0.34563(15) 0.0274(7) Uani 1 1 d . . . . .
C00M C 0.7978(2) 0.9019(2) 0.30735(14) 0.0260(7) Uani 1 1 d . . . . .
C00N C 0.6862(2) 0.5309(2) 0.47133(15) 0.0271(7) Uani 1 1 d . . . . .
C00O C 0.6120(2) 0.8210(2) 0.29353(14) 0.0242(7) Uani 1 1 d . . . . .
C00P C 0.5475(2) 0.7421(2) 0.31029(14) 0.0239(7) Uani 1 1 d . . . . .
C00Q C 0.6314(2) 0.6069(2) 0.51309(15) 0.0260(7) Uani 1 1 d . . . . .
C00R C 0.4688(2) 0.6679(2) 0.25567(14) 0.0244(7) Uani 1 1 d . . . . .
C00S C 0.6910(2) 0.5240(2) 0.39854(15) 0.0274(7) Uani 1 1 d . . . . .
H00S H 0.7259 0.4720 0.3710 0.033 Uiso 1 1 calc R . . . .
C00T C 0.3845(2) 0.4782(2) 0.13483(15) 0.0268(7) Uani 1 1 d . . . . .
C00U C 0.3969(2) 0.4725(2) 0.20664(15) 0.0271(7) Uani 1 1 d . . . . .
C00V C 0.2791(2) 0.6029(2) 0.23974(15) 0.0252(7) Uani 1 1 d . . . . .
C00W C 0.6459(2) 0.5915(2) 0.36576(15) 0.0252(7) Uani 1 1 d . . . . .
H00W H 0.6492 0.5849 0.3167 0.030 Uiso 1 1 calc R . . . .
C00X C 0.6476(2) 1.0264(2) 0.27513(15) 0.0270(7) Uani 1 1 d . . . . .
C00Y C 0.3877(2) 0.5793(2) 0.26526(14) 0.0252(7) Uani 1 1 d . . . . .
H00Y H 0.3970 0.5756 0.3156 0.030 Uiso 1 1 calc R . . . .
C00Z C 0.1977(2) 0.6173(2) 0.28042(15) 0.0301(7) Uani 1 1 d . . . . .
H00Z H 0.2062 0.6133 0.3281 0.036 Uiso 1 1 calc R . . . .
C010 C 0.8963(2) 0.8869(2) 0.33537(16) 0.0299(7) Uani 1 1 d . . . . .
H010 H 0.9098 0.8821 0.3827 0.036 Uiso 1 1 calc R . . . .
C011 C 0.7015(2) 0.9099(2) 0.34583(14) 0.0274(7) Uani 1 1 d . . . . .
H011 H 0.7153 0.9039 0.3955 0.033 Uiso 1 1 calc R . . . .
C012 C 0.6658(2) 0.9263(2) 0.21445(14) 0.0268(7) Uani 1 1 d . . . . .
H012 H 0.6520 0.9325 0.1648 0.032 Uiso 1 1 calc R . . . .
C013 C 0.1723(2) 0.6303(2) 0.13710(15) 0.0299(7) Uani 1 1 d . . . . .
H013 H 0.1635 0.6342 0.0894 0.036 Uiso 1 1 calc R . . . .
C014 C 0.4298(2) 0.8363(2) 0.08873(15) 0.0261(7) Uani 1 1 d . . . . .
C015 C 0.4546(2) 0.6739(2) 0.18385(14) 0.0236(6) Uani 1 1 d . . . . .
C016 C 0.5879(2) 0.6757(2) 0.48036(14) 0.0266(7) Uani 1 1 d . . . . .
H016 H 0.5526 0.7277 0.5074 0.032 Uiso 1 1 calc R . . . .
C017 C 0.3629(2) 0.5892(2) 0.13187(14) 0.0267(7) Uani 1 1 d . . . . .
H017 H 0.3536 0.5930 0.0815 0.032 Uiso 1 1 calc R . . . .
C018 C 0.8559(2) 0.9014(2) 0.19269(15) 0.0285(7) Uani 1 1 d . . . . .
H018 H 0.8422 0.9055 0.1451 0.034 Uiso 1 1 calc R . . . .
C019 C 0.6532(2) 1.1002(2) 0.40617(16) 0.0311(7) Uani 1 1 d . . . . .
H019 H 0.6656 1.0939 0.4532 0.037 Uiso 1 1 calc R . . . .
C01A C 0.2963(2) 0.9753(2) 0.06015(15) 0.0305(7) Uani 1 1 d . . . . .
C01B C 0.9551(2) 0.8857(2) 0.22123(16) 0.0330(7) Uani 1 1 d . . . . .
H01B H 1.0082 0.8797 0.1926 0.040 Uiso 1 1 calc R . . . .
C01C C 0.6138(2) 1.1174(2) 0.26503(16) 0.0331(7) Uani 1 1 d . . . . .
H01C H 0.5999 1.1229 0.2179 0.040 Uiso 1 1 calc R . . . .
C01D C 0.7422(2) 0.4608(2) 0.50574(16) 0.0294(7) Uani 1 1 d . . . . .
C01E C 0.0910(2) 0.6454(2) 0.17825(17) 0.0343(8) Uani 1 1 d . . . . .
H01E H 0.0279 0.6608 0.1582 0.041 Uiso 1 1 calc R . . . .
C01F C 0.4125(2) 0.3763(2) 0.21858(16) 0.0312(7) Uani 1 1 d . . . . .
H01F H 0.4227 0.3729 0.2664 0.037 Uiso 1 1 calc R . . . .
C01G C 0.4003(2) 0.2906(3) 0.08752(17) 0.0369(8) Uani 1 1 d . . . . .
H01G H 0.4011 0.2291 0.0475 0.044 Uiso 1 1 calc R . . . .
C01H C 0.2213(3) 1.0482(2) 0.04743(18) 0.0366(8) Uani 1 1 d . . . . .
C01J C 0.4095(2) 0.8460(3) 0.01933(15) 0.0335(8) Uani 1 1 d . . . . .
H01J H 0.4408 0.8050 -0.0182 0.040 Uiso 1 1 calc R . . . .
C01K C 0.6203(2) 1.1933(3) 0.39663(17) 0.0354(8) Uani 1 1 d . . . . .
H01K H 0.6116 1.2498 0.4374 0.042 Uiso 1 1 calc R . . . .
C01L C 0.6007(2) 1.2017(2) 0.32691(17) 0.0351(8) Uani 1 1 d . . . . .
H01L H 0.5785 1.2639 0.3209 0.042 Uiso 1 1 calc R . . . .
C01M C 0.9751(2) 0.8790(2) 0.29198(16) 0.0339(8) Uani 1 1 d . . . . .
H01M H 1.0417 0.8692 0.3106 0.041 Uiso 1 1 calc R . . . .
C01O C 0.1033(2) 0.6378(2) 0.24865(16) 0.0314(7) Uani 1 1 d . . . . .
H01O H 0.0477 0.6466 0.2751 0.038 Uiso 1 1 calc R . . . .
C01P C 0.6202(2) 0.6204(3) 0.59221(15) 0.0367(8) Uani 1 1 d . . . . .
H01A H 0.5724 0.5586 0.5937 0.055 Uiso 1 1 calc GR . . . .
H01D H 0.5927 0.6860 0.6126 0.055 Uiso 1 1 calc GR . . . .
H01H H 0.6883 0.6253 0.6207 0.055 Uiso 1 1 calc GR . . . .
C01R C 0.3441(3) 0.9149(3) 0.00388(16) 0.0365(8) Uani 1 1 d . . . . .
C01S C 0.3863(2) 0.3878(2) 0.07563(16) 0.0325(8) Uani 1 1 d . . . . .
H01S H 0.3782 0.3918 0.0279 0.039 Uiso 1 1 calc R . . . .
C01T C 0.4130(2) 0.2842(3) 0.15834(17) 0.0375(8) Uani 1 1 d . . . . .
H01T H 0.4218 0.2184 0.1658 0.045 Uiso 1 1 calc R . . . .
C01W C 0.3840(3) 0.8965(3) 0.14485(16) 0.0375(8) Uani 1 1 d . . . . .
H01W H 0.3973 0.8908 0.1920 0.045 Uiso 1 1 calc R . . . .
C01Z C 0.3182(3) 0.9650(2) 0.13017(15) 0.0349(8) Uani 1 1 d . . . . .
H01Z H 0.2874 1.0056 0.1681 0.042 Uiso 1 1 calc R . . . .
C025 C 0.3297(3) 0.9215(3) -0.07376(18) 0.0653(12) Uani 1 1 d . . . . .
H02A H 0.2556 0.9041 -0.0947 0.098 Uiso 1 1 calc GR . . . .
H02B H 0.3665 0.8703 -0.1038 0.098 Uiso 1 1 calc GR . . . .
H02C H 0.3579 0.9942 -0.0720 0.098 Uiso 1 1 calc GR . . . .
O003 O 0.06239(16) 0.66083(16) 0.44226(11) 0.0352(5) Uani 1 1 d . . . . .
O004 O -0.03281(17) 0.84535(16) 0.50021(10) 0.0367(5) Uani 1 1 d . . . . .
C01N C 0.1140(2) 0.7695(2) 0.45043(16) 0.0329(8) Uani 1 1 d . . . . .
H01I H 0.0959 0.7851 0.4047 0.040 Uiso 1 1 calc R . . . .
H01N H 0.1903 0.7744 0.4605 0.040 Uiso 1 1 calc R . . . .
C01Q C -0.0506(2) 0.6544(2) 0.43128(17) 0.0365(8) Uani 1 1 d . . . . .
H01P H -0.0844 0.5818 0.4279 0.044 Uiso 1 1 calc R . . . .
H01Q H -0.0741 0.6661 0.3849 0.044 Uiso 1 1 calc R . . . .
C01U C -0.0843(3) 0.7376(3) 0.49306(17) 0.0376(8) Uani 1 1 d . . . . .
H01R H -0.1606 0.7327 0.4830 0.045 Uiso 1 1 calc R . . . .
H01U H -0.0660 0.7229 0.5390 0.045 Uiso 1 1 calc R . . . .
C01Y C 0.0801(2) 0.8526(3) 0.51294(16) 0.0409(9) Uani 1 1 d . . . . .
H01V H 0.1024 0.8398 0.5591 0.049 Uiso 1 1 calc R . . . .
H01X H 0.1142 0.9255 0.5172 0.049 Uiso 1 1 calc R . . . .
O006 O 0.05668(17) 0.23484(16) 0.10077(11) 0.0368(5) Uani 1 1 d . . . . .
O00B O 0.00728(18) 0.30909(19) -0.02023(12) 0.0493(7) Uani 1 1 d . . . . .
C01V C 0.1107(3) 0.3378(3) 0.02324(16) 0.0411(9) Uani 1 1 d . . . . .
H01Y H 0.1437 0.4093 0.0238 0.049 Uiso 1 1 calc R . . . .
H H 0.1538 0.2852 0.0011 0.049 Uiso 1 1 calc R . . . .
C01X C 0.1067(3) 0.3399(3) 0.10104(16) 0.0392(8) Uani 1 1 d . . . . .
H01 H 0.1780 0.3582 0.1294 0.047 Uiso 1 1 calc R . . . .
HA H 0.0672 0.3953 0.1243 0.047 Uiso 1 1 calc R . . . .
C020 C -0.0463(3) 0.2038(3) 0.05610(18) 0.0461(9) Uani 1 1 d . . . . .
H02D H -0.0913 0.2544 0.0779 0.055 Uiso 1 1 calc R . . . .
H02E H -0.0776 0.1313 0.0546 0.055 Uiso 1 1 calc R . . . .
C022 C -0.0409(3) 0.2040(3) -0.02120(18) 0.0505(10) Uani 1 1 d . . . . .
H02F H -0.0002 0.1498 -0.0444 0.061 Uiso 1 1 calc R . . . .
H02G H -0.1119 0.1847 -0.0501 0.061 Uiso 1 1 calc R . . . .
O008 O 0.72231(19) 0.51202(18) 0.06013(11) 0.0458(6) Uani 1 1 d . . . . .
O00F O 0.7732(2) 0.5211(2) 0.20877(12) 0.0629(8) Uani 1 1 d . . . . .
C021 C 0.7625(3) 0.6118(3) 0.11809(16) 0.0423(9) Uani 1 1 d . . . . .
H02H H 0.7310 0.6699 0.1071 0.051 Uiso 1 1 calc R . . . .
H02I H 0.8386 0.6296 0.1212 0.051 Uiso 1 1 calc R . . . .
C023 C 0.7395(4) 0.6055(3) 0.19044(18) 0.0640(12) Uani 1 1 d . . . . .
H02J H 0.7730 0.6736 0.2288 0.077 Uiso 1 1 calc R . . . .
H02K H 0.6636 0.5985 0.1892 0.077 Uiso 1 1 calc R . . . .
C02A C 0.7299(4) 0.4199(3) 0.15127(19) 0.0793(15) Uani 1 1 d . . . . .
H02L H 0.6533 0.4063 0.1459 0.095 Uiso 1 1 calc R . . . .
H02M H 0.7565 0.3602 0.1635 0.095 Uiso 1 1 calc R . . . .
C02E C 0.7622(4) 0.4266(3) 0.0790(2) 0.0816(15) Uani 1 1 d . . . . .
H02N H 0.8390 0.4396 0.0845 0.098 Uiso 1 1 calc R . . . .
H02O H 0.7348 0.3578 0.0396 0.098 Uiso 1 1 calc R . . . .
O00C O 0.25876(19) -0.04575(19) 0.42529(12) 0.0476(6) Uani 1 1 d . . . . .
O01I O 0.3434(2) 0.0677(3) 0.33617(17) 0.0901(11) Uani 1 1 d . . . . .
C024 C 0.3622(3) -0.0513(3) 0.40861(19) 0.0587(11) Uani 1 1 d . . . . .
H02P H 0.3794 -0.1223 0.4065 0.070 Uiso 1 1 calc R . . . .
H02Q H 0.4135 0.0043 0.4472 0.070 Uiso 1 1 calc R . . . .
C028 C 0.2321(3) 0.0556(3) 0.4252(2) 0.0582(11) Uani 1 1 d . . . . .
H02R H 0.2793 0.1141 0.4646 0.070 Uiso 1 1 calc R . . . .
H02S H 0.1603 0.0579 0.4345 0.070 Uiso 1 1 calc R . . . .
C029 C 0.3676(3) -0.0340(4) 0.33597(19) 0.0713(14) Uani 1 1 d . . . . .
H02T H 0.4384 -0.0385 0.3248 0.086 Uiso 1 1 calc R . . . .
H02U H 0.3182 -0.0916 0.2973 0.086 Uiso 1 1 calc R . . . .
C02D C 0.2404(3) 0.0728(4) 0.3531(3) 0.0813(15) Uani 1 1 d . . . . .
H02V H 0.1894 0.0173 0.3142 0.098 Uiso 1 1 calc R . . . .
H02W H 0.2232 0.1437 0.3550 0.098 Uiso 1 1 calc R . . . .
O00D O 1.07059(19) 0.2834(2) 0.33488(12) 0.0533(7) Uani 1 1 d . . . . .
O00E O 0.8905(2) 0.28753(19) 0.23651(13) 0.0567(7) Uani 1 1 d . . . . .
C026 C 1.0083(3) 0.1860(3) 0.2830(2) 0.0610(11) Uani 1 1 d . . . . .
H02X H 1.0100 0.1264 0.3031 0.073 Uiso 1 1 calc R . . . .
H02Y H 1.0379 0.1671 0.2379 0.073 Uiso 1 1 calc R . . . .
C027 C 0.8969(3) 0.2003(3) 0.2659(2) 0.0628(12) Uani 1 1 d . . . . .
H02Z H 0.8560 0.1329 0.2303 0.075 Uiso 1 1 calc R . . . .
HB H 0.8663 0.2153 0.3106 0.075 Uiso 1 1 calc R . . . .
C02B C 1.0636(4) 0.3710(3) 0.3062(2) 0.0756(14) Uani 1 1 d . . . . .
H02 H 1.0941 0.3569 0.2614 0.091 Uiso 1 1 calc R . . . .
HC H 1.1042 0.4383 0.3420 0.091 Uiso 1 1 calc R . . . .
C02C C 0.9523(4) 0.3842(3) 0.2895(2) 0.0779(14) Uani 1 1 d . . . . .
H0AA H 0.9227 0.4011 0.3347 0.094 Uiso 1 1 calc R . . . .
HD H 0.9499 0.4449 0.2706 0.094 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00G 1.380(3) . ?
O001 C00P 1.397(3) . ?
O002 C00I 1.403(3) . ?
O002 C014 1.383(3) . ?
O005 C01D 1.209(3) . ?
O007 C01D 1.343(3) . ?
O009 C01H 1.203(3) . ?
O00A C01H 1.335(3) . ?
C00G C00W 1.377(4) . ?
C00G C016 1.397(3) . ?
C00H C00M 1.402(4) . ?
C00H C012 1.520(4) . ?
C00H C018 1.380(4) . ?
C00I C00J 1.382(4) . ?
C00I C015 1.377(4) . ?
C00J C00O 1.397(3) . ?
C00J C012 1.529(4) . ?
C00K C00V 1.396(4) . ?
C00K C013 1.381(4) . ?
C00K C017 1.523(4) . ?
C00L C00X 1.393(4) . ?
C00L C011 1.528(4) . ?
C00L C019 1.375(4) . ?
C00M C010 1.380(4) . ?
C00M C011 1.525(4) . ?
C00N C00Q 1.403(4) . ?
C00N C00S 1.388(3) . ?
C00N C01D 1.490(4) . ?
C00O C00P 1.380(4) . ?
C00O C011 1.530(4) . ?
C00P C00R 1.390(4) . ?
C00Q C016 1.381(4) . ?
C00Q C01P 1.508(4) . ?
C00R C00Y 1.528(4) . ?
C00R C015 1.400(3) . ?
C00S C00W 1.376(4) . ?
C00T C00U 1.398(4) . ?
C00T C017 1.526(4) . ?
C00T C01S 1.373(4) . ?
C00U C00Y 1.531(4) . ?
C00U C01F 1.378(4) . ?
C00V C00Y 1.528(4) . ?
C00V C00Z 1.387(4) . ?
C00X C012 1.531(4) . ?
C00X C01C 1.376(4) . ?
C00Z C01O 1.390(4) . ?
C010 C01M 1.391(4) . ?
C013 C01E 1.393(4) . ?
C014 C01J 1.377(4) . ?
C014 C01W 1.378(4) . ?
C015 C017 1.520(4) . ?
C018 C01B 1.394(4) . ?
C019 C01K 1.392(4) . ?
C01A C01H 1.491(4) . ?
C01A C01R 1.397(4) . ?
C01A C01Z 1.394(4) . ?
C01B C01M 1.387(4) . ?
C01C C01L 1.399(4) . ?
C01E C01O 1.381(4) . ?
C01F C01T 1.394(4) . ?
C01G C01S 1.385(4) . ?
C01G C01T 1.383(4) . ?
C01J C01R 1.381(4) . ?
C01K C01L 1.376(4) . ?
C01R C025 1.514(4) . ?
C01W C01Z 1.375(4) . ?
O003 C01N 1.439(3) . ?
O003 C01Q 1.436(3) . ?
O004 C01U 1.433(3) . ?
O004 C01Y 1.434(3) . ?
C01N C01Y 1.509(4) . ?
C01Q C01U 1.499(4) . ?
O006 C01X 1.435(3) . ?
O006 C020 1.426(4) . ?
O00B C01V 1.423(4) . ?
O00B C022 1.423(4) . ?
C01V C01X 1.499(4) . ?
C020 C022 1.501(4) . ?
O008 C021 1.414(3) . ?
O008 C02E 1.410(5) . ?
O00F C023 1.360(4) . ?
O00F C02A 1.429(4) . ?
C021 C023 1.485(4) . ?
C02A C02E 1.528(5) . ?
O00C C024 1.418(4) . ?
O00C C028 1.409(4) . ?
O01I C029 1.401(5) . ?
O01I C02D 1.414(5) . ?
C024 C029 1.493(5) . ?
C028 C02D 1.487(5) . ?
O00D C026 1.420(4) . ?
O00D C02B 1.422(4) . ?
O00E C027 1.424(4) . ?
O00E C02C 1.421(4) . ?
C026 C027 1.484(5) . ?
C02B C02C 1.477(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
C00G O001 C00P 119.6(2) . . ?
C014 O002 C00I 115.1(2) . . ?
O001 C00G C016 114.6(3) . . ?
C00W C00G O001 125.0(2) . . ?
C00W C00G C016 120.4(3) . . ?
C00M C00H C012 112.8(2) . . ?
C018 C00H C00M 120.9(3) . . ?
C018 C00H C012 126.2(3) . . ?
C00J C00I O002 120.4(2) . . ?
C015 C00I O002 119.6(2) . . ?
C015 C00I C00J 120.0(2) . . ?
C00I C00J C00O 120.4(3) . . ?
C00I C00J C012 126.0(2) . . ?
C00O C00J C012 113.5(2) . . ?
C00V C00K C017 112.8(2) . . ?
C013 C00K C00V 120.6(3) . . ?
C013 C00K C017 126.6(3) . . ?
C00X C00L C011 113.2(2) . . ?
C019 C00L C00X 120.2(3) . . ?
C019 C00L C011 126.5(3) . . ?
C00H C00M C011 113.3(3) . . ?
C010 C00M C00H 120.0(3) . . ?
C010 C00M C011 126.7(3) . . ?
C00Q C00N C01D 120.2(3) . . ?
C00S C00N C00Q 119.7(3) . . ?
C00S C00N C01D 120.1(3) . . ?
C00J C00O C011 112.6(2) . . ?
C00P C00O C00J 119.7(2) . . ?
C00P C00O C011 127.6(2) . . ?
C00O C00P O001 118.9(2) . . ?
C00O C00P C00R 120.0(2) . . ?
C00R C00P O001 120.6(2) . . ?
C00N C00Q C01P 124.1(3) . . ?
C016 C00Q C00N 117.9(3) . . ?
C016 C00Q C01P 118.0(3) . . ?
C00P C00R C00Y 126.9(2) . . ?
C00P C00R C015 119.9(3) . . ?
C015 C00R C00Y 113.1(2) . . ?
C00W C00S C00N 122.2(3) . . ?
C00U C00T C017 112.8(2) . . ?
C01S C00T C00U 120.4(3) . . ?
C01S C00T C017 126.7(3) . . ?
C00T C00U C00Y 113.3(3) . . ?
C01F C00U C00T 120.1(3) . . ?
C01F C00U C00Y 126.6(3) . . ?
C00K C00V C00Y 113.5(2) . . ?
C00Z C00V C00K 120.4(3) . . ?
C00Z C00V C00Y 126.2(3) . . ?
C00S C00W C00G 118.2(3) . . ?
C00L C00X C012 113.1(3) . . ?
C01C C00X C00L 120.6(3) . . ?
C01C C00X C012 126.3(3) . . ?
C00R C00Y C00U 105.7(2) . . ?
C00R C00Y C00V 105.7(2) . . ?
C00V C00Y C00U 104.7(2) . . ?
C00V C00Z C01O 118.8(3) . . ?
C00M C010 C01M 119.2(3) . . ?
C00L C011 C00O 104.7(2) . . ?
C00M C011 C00L 106.2(2) . . ?
C00M C011 C00O 106.0(2) . . ?
C00H C012 C00J 105.2(2) . . ?
C00H C012 C00X 106.6(2) . . ?
C00J C012 C00X 105.0(2) . . ?
C00K C013 C01E 119.0(3) . . ?
C01J C014 O002 116.3(3) . . ?
C01J C014 C01W 119.8(3) . . ?
C01W C014 O002 123.9(3) . . ?
C00I C015 C00R 119.9(2) . . ?
C00I C015 C017 126.9(2) . . ?
C00R C015 C017 113.0(2) . . ?
C00Q C016 C00G 121.5(3) . . ?
C00K C017 C00T 106.1(2) . . ?
C015 C017 C00K 105.3(2) . . ?
C015 C017 C00T 106.3(2) . . ?
C00H C018 C01B 118.7(3) . . ?
C00L C019 C01K 119.6(3) . . ?
C01R C01A C01H 122.3(3) . . ?
C01Z C01A C01H 119.2(3) . . ?
C01Z C01A C01R 118.5(3) . . ?
C01M C01B C018 120.5(3) . . ?
C00X C01C C01L 118.9(3) . . ?
O005 C01D O007 122.4(3) . . ?
O005 C01D C00N 125.3(3) . . ?
O007 C01D C00N 112.3(3) . . ?
C01O C01E C013 120.6(3) . . ?
C00U C01F C01T 119.4(3) . . ?
C01T C01G C01S 120.6(3) . . ?
O009 C01H O00A 122.7(3) . . ?
O009 C01H C01A 125.1(3) . . ?
O00A C01H C01A 112.2(3) . . ?
C014 C01J C01R 121.8(3) . . ?
C01L C01K C019 120.1(3) . . ?
C01K C01L C01C 120.6(3) . . ?
C01B C01M C010 120.6(3) . . ?
C01E C01O C00Z 120.7(3) . . ?
C01A C01R C025 123.7(3) . . ?
C01J C01R C01A 118.9(3) . . ?
C01J C01R C025 117.4(3) . . ?
C00T C01S C01G 119.4(3) . . ?
C01G C01T C01F 120.0(3) . . ?
C01Z C01W C014 119.0(3) . . ?
C01W C01Z C01A 122.0(3) . . ?
C01Q O003 C01N 110.0(2) . . ?
C01U O004 C01Y 110.1(2) . . ?
O003 C01N C01Y 110.3(2) . . ?
O003 C01Q C01U 111.9(2) . . ?
O004 C01U C01Q 110.0(2) . . ?
O004 C01Y C01N 110.7(2) . . ?
C020 O006 C01X 110.5(2) . . ?
C01V O00B C022 109.4(2) . . ?
O00B C01V C01X 111.1(3) . . ?
O006 C01X C01V 109.9(2) . . ?
O006 C020 C022 111.0(3) . . ?
O00B C022 C020 110.5(3) . . ?
C02E O008 C021 109.0(3) . . ?
C023 O00F C02A 110.1(3) . . ?
O008 C021 C023 111.7(3) . . ?
O00F C023 C021 114.3(3) . . ?
O00F C02A C02E 108.7(3) . . ?
O008 C02E C02A 110.3(4) . . ?
C028 O00C C024 109.6(3) . . ?
C029 O01I C02D 108.2(3) . . ?
O00C C024 C029 109.8(3) . . ?
O00C C028 C02D 111.1(3) . . ?
O01I C029 C024 111.9(3) . . ?
O01I C02D C028 111.6(3) . . ?
C026 O00D C02B 109.0(3) . . ?
C02C O00E C027 107.8(3) . . ?
O00D C026 C027 110.8(3) . . ?
O00E C027 C026 111.5(3) . . ?
O00D C02B C02C 111.1(3) . . ?
O00E C02C C02B 111.1(3) . . ?

_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_tj03
_audit_block_doi                 10.5517/ccdc.csd.cc27hdlr
_database_code_depnum_ccdc_archive 'CCDC 2070384'
loop_
_audit_author_name
_audit_author_address
'Harilal '
;university of Hyderabad
India
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 O11'
_chemical_formula_weight         746.77

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.37800(10)
_cell_length_b                   13.2003(3)
_cell_length_c                   17.8121(5)
_cell_angle_alpha                72.054(2)
_cell_angle_beta                 84.683(2)
_cell_angle_gamma                83.825(2)
_cell_volume                     1859.47(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6553
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.52

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25345
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.298
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6553
_reflns_number_gt                5189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+0.4444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6553
_refine_ls_number_parameters     504
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1207
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O3 O 0.90902(13) 0.60345(10) 0.48299(7) 0.0184(3) Uani 1 1 d . . . . .
O4 O 0.45633(13) 0.39192(9) 0.70857(7) 0.0184(3) Uani 1 1 d . . . . .
O2 O 0.62229(16) 0.96121(11) 0.19040(8) 0.0289(3) Uani 1 1 d D . . . .
O1 O 0.84843(15) 0.90371(11) 0.13290(7) 0.0275(3) Uani 1 1 d . . . . .
O8 O 0.03039(15) 0.87100(11) 0.50375(8) 0.0310(3) Uani 1 1 d . . . . .
O6 O 0.77972(15) 0.03626(11) 0.99428(8) 0.0304(3) Uani 1 1 d D . . . .
O7 O 0.34973(14) 0.83438(11) 0.44537(8) 0.0285(3) Uani 1 1 d . . . . .
O5 O 0.54579(16) 0.08116(11) 1.05235(8) 0.0317(3) Uani 1 1 d . . . . .
O9 O 0.46271(17) 0.52023(13) 0.92042(8) 0.0369(4) Uani 1 1 d . . . . .
O10 O 0.1634(2) 0.21982(15) 1.06703(10) 0.0566(5) Uani 1 1 d . . . . .
O11 O -0.0606(2) 0.13824(17) 1.19266(10) 0.0607(5) Uani 1 1 d . . . . .
C7 C 0.85998(19) 0.67480(14) 0.41255(10) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.78930(19) 0.55433(14) 0.53795(10) 0.0165(4) Uani 1 1 d . . . . .
C13 C 0.57244(19) 0.44425(14) 0.65244(10) 0.0169(4) Uani 1 1 d . . . . .
C5 C 0.7312(2) 0.75057(14) 0.40992(10) 0.0181(4) Uani 1 1 d . . . . .
H5 H 0.669945 0.752375 0.455837 0.022 Uiso 1 1 calc R U . . .
C12 C 0.65042(19) 0.52331(14) 0.66635(10) 0.0162(4) Uani 1 1 d . . . . .
C10 C 0.76112(19) 0.57828(14) 0.60816(10) 0.0167(4) Uani 1 1 d . . . . .
C9 C 0.7096(2) 0.47540(14) 0.52419(10) 0.0181(4) Uani 1 1 d . . . . .
H9 H 0.729147 0.459701 0.476560 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6009(2) 0.42012(14) 0.58168(10) 0.0186(4) Uani 1 1 d . . . . .
H11 H 0.547299 0.367097 0.572846 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6343(2) 0.55940(14) 0.74013(10) 0.0178(4) Uani 1 1 d . . . . .
H23 H 0.556489 0.521215 0.780714 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5104(2) 0.31715(14) 0.77636(10) 0.0173(4) Uani 1 1 d . . . . .
C18 C 0.5974(2) 0.16778(14) 0.91642(10) 0.0198(4) Uani 1 1 d . . . . .
C00N C 0.7022(2) 0.73432(15) 0.65336(10) 0.0190(4) Uani 1 1 d . . . . .
C4 C 0.6952(2) 0.82347(14) 0.33803(10) 0.0184(4) Uani 1 1 d . . . . .
H4 H 0.607874 0.874039 0.335295 0.022 Uiso 1 1 calc R U . . .
C16 C 0.3989(2) 0.29330(14) 0.84076(10) 0.0194(4) Uani 1 1 d . . . . .
H16 H 0.295302 0.326922 0.836634 0.023 Uiso 1 1 calc R U . . .
C00Q C 0.5914(2) 0.68008(14) 0.71151(10) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.9159(2) 0.74344(15) 0.27354(10) 0.0203(4) Uani 1 1 d . . . . .
H3 H 0.977183 0.740905 0.227757 0.024 Uiso 1 1 calc R U . . .
C25 C 0.9157(2) 0.59907(14) 0.71025(10) 0.0185(4) Uani 1 1 d . . . . .
C24 C 0.8046(2) 0.54388(14) 0.76801(10) 0.0189(4) Uani 1 1 d . . . . .
C22 C 0.8409(2) 0.66102(14) 0.63254(10) 0.0180(4) Uani 1 1 d . . . . .
H22 H 0.918582 0.699260 0.591926 0.022 Uiso 1 1 calc R U . . .
C20 C 0.6429(2) 0.09059(15) 0.99244(11) 0.0216(4) Uani 1 1 d . . . . .
C6 C 0.9514(2) 0.66972(14) 0.34485(10) 0.0190(4) Uani 1 1 d . . . . .
H6A H 1.035846 0.617130 0.347473 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6638(2) 0.26603(15) 0.78081(10) 0.0209(4) Uani 1 1 d . . . . .
H15 H 0.737264 0.282146 0.737217 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7069(2) 0.19049(15) 0.85092(11) 0.0220(4) Uani 1 1 d . . . . .
H17 H 0.809299 0.154927 0.854196 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7891(2) 0.82169(14) 0.26953(10) 0.0183(4) Uani 1 1 d . . . . .
C19 C 0.4427(2) 0.21959(14) 0.91076(11) 0.0211(4) Uani 1 1 d . . . . .
H19 H 0.369141 0.204317 0.954339 0.025 Uiso 1 1 calc R U . . .
C1 C 0.7525(2) 0.90067(15) 0.19232(11) 0.0204(4) Uani 1 1 d . . . . .
C29 C 0.8533(2) 0.48158(15) 0.84109(11) 0.0228(4) Uani 1 1 d . . . . .
H29 H 0.780069 0.442917 0.878636 0.027 Uiso 1 1 calc R U . . .
C26 C 1.0748(2) 0.59351(15) 0.72689(11) 0.0223(4) Uani 1 1 d . . . . .
H26 H 1.148945 0.629942 0.688688 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4599(2) 0.73644(15) 0.73716(11) 0.0219(4) Uani 1 1 d . . . . .
H30 H 0.386115 0.700682 0.775971 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5472(2) 0.90003(15) 0.64592(12) 0.0265(4) Uani 1 1 d . . . . .
H32 H 0.531758 0.973759 0.623916 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6794(2) 0.84366(15) 0.61982(11) 0.0230(4) Uani 1 1 d . . . . .
H33 H 0.751657 0.879299 0.580132 0.028 Uiso 1 1 calc R U . . .
C28 C 1.0134(2) 0.47728(16) 0.85796(11) 0.0267(4) Uani 1 1 d . . . . .
H28 H 1.046721 0.436854 0.907495 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4386(2) 0.84686(16) 0.70456(12) 0.0263(4) Uani 1 1 d . . . . .
H31 H 0.351187 0.885131 0.722155 0.032 Uiso 1 1 calc R U . . .
C27 C 1.1231(2) 0.53286(16) 0.80139(12) 0.0264(5) Uani 1 1 d . . . . .
H27 H 1.229746 0.529686 0.813185 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0757(2) 0.90850(16) 0.42141(12) 0.0278(5) Uani 1 1 d . . . . .
H21A H 0.104592 0.981471 0.407921 0.033 Uiso 1 1 calc R U . . .
H21B H -0.014863 0.908192 0.391305 0.033 Uiso 1 1 calc R U . . .
C37 C 0.3667(2) 0.45754(18) 0.98434(11) 0.0310(5) Uani 1 1 d . . . . .
H37A H 0.321015 0.404082 0.967669 0.037 Uiso 1 1 calc R U . . .
H37B H 0.278751 0.502962 0.999332 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3031(2) 0.79632(17) 0.52744(12) 0.0297(5) Uani 1 1 d . . . . .
H34A H 0.393578 0.794749 0.558151 0.036 Uiso 1 1 calc R U . . .
H34B H 0.271480 0.724055 0.540297 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1648(2) 0.86753(16) 0.54852(12) 0.0301(5) Uani 1 1 d . . . . .
H35A H 0.134057 0.840676 0.604518 0.036 Uiso 1 1 calc R U . . .
H35B H 0.197838 0.939100 0.537765 0.036 Uiso 1 1 calc R U . . .
C36 C 0.2157(2) 0.83947(17) 0.39968(12) 0.0301(5) Uani 1 1 d . . . . .
H36A H 0.183784 0.767983 0.408724 0.036 Uiso 1 1 calc R U . . .
H36B H 0.247195 0.868309 0.343920 0.036 Uiso 1 1 calc R U . . .
C38 C 0.5352(3) 0.59677(18) 0.94554(12) 0.0371(5) Uani 1 1 d . . . . .
H38A H 0.451945 0.646057 0.959433 0.044 Uiso 1 1 calc R U . . .
H38B H 0.603842 0.637561 0.902383 0.044 Uiso 1 1 calc R U . . .
C39 C 0.2119(3) 0.1513(2) 1.14162(16) 0.0555(7) Uani 1 1 d . . . . .
H39A H 0.315877 0.168942 1.151454 0.067 Uiso 1 1 calc R U . . .
H39B H 0.222808 0.077713 1.140749 0.067 Uiso 1 1 calc R U . . .
C42 C -0.1085(3) 0.2039(3) 1.11760(16) 0.0580(7) Uani 1 1 d . . . . .
H42A H -0.121352 0.277893 1.117335 0.070 Uiso 1 1 calc R U . . .
H42B H -0.211879 0.184656 1.108312 0.070 Uiso 1 1 calc R U . . .
C41 C 0.0094(3) 0.1928(3) 1.05361(16) 0.0602(8) Uani 1 1 d . . . . .
H41A H 0.017976 0.119830 1.051498 0.072 Uiso 1 1 calc R U . . .
H41B H -0.026034 0.239598 1.003325 0.072 Uiso 1 1 calc R U . . .
C40 C 0.0943(3) 0.1624(3) 1.20499(17) 0.0705(9) Uani 1 1 d . . . . .
H40A H 0.129273 0.114689 1.255097 0.085 Uiso 1 1 calc R U . . .
H40B H 0.088238 0.234971 1.207695 0.085 Uiso 1 1 calc R U . . .
H2 H 0.601(4) 1.004(3) 0.1373(13) 0.126(14) Uiso 1 1 d D . . . .
H6 H 0.801(4) -0.013(2) 1.0456(13) 0.104(12) Uiso 1 1 d D . . . .


_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
O3 C7 1.3835(19) . ?
O3 C8 1.3970(19) . ?
O4 C14 1.381(2) . ?
O4 C13 1.4007(19) . ?
O2 C1 1.277(2) . ?
O2 H2 0.964(18) . ?
O1 C1 1.261(2) . ?
O8 C21 1.425(2) . ?
O8 C35 1.428(2) . ?
O6 C20 1.283(2) . ?
O6 H6 0.965(18) . ?
O7 C34 1.423(2) . ?
O7 C36 1.430(2) . ?
O5 C20 1.263(2) . ?
O9 C37 1.422(2) . ?
O9 C38 1.432(3) . ?
O10 C39 1.425(3) . ?
O10 C41 1.435(3) . ?
O11 C42 1.418(3) . ?
O11 C40 1.421(3) . ?
C7 C6 1.383(2) . ?
C7 C5 1.384(2) . ?
C8 C10 1.376(2) . ?
C8 C9 1.389(2) . ?
C13 C12 1.383(2) . ?
C13 C11 1.386(3) . ?
C5 C4 1.381(2) . ?
C5 H5 0.9300 . ?
C12 C10 1.401(2) . ?
C12 C23 1.520(2) . ?
C10 C22 1.527(2) . ?
C9 C11 1.386(2) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C23 C24 1.527(2) . ?
C23 C00Q 1.529(2) . ?
C23 H23 0.9800 . ?
C14 C15 1.383(2) . ?
C14 C16 1.389(2) . ?
C18 C17 1.392(2) . ?
C18 C19 1.396(2) . ?
C18 C20 1.476(2) . ?
C00N C33 1.381(3) . ?
C00N C00Q 1.398(2) . ?
C00N C22 1.524(2) . ?
C4 C2 1.394(2) . ?
C4 H4 0.9300 . ?
C16 C19 1.377(2) . ?
C16 H16 0.9300 . ?
C00Q C30 1.384(2) . ?
C3 C6 1.376(2) . ?
C3 C2 1.391(2) . ?
C3 H3 0.9300 . ?
C25 C26 1.381(2) . ?
C25 C24 1.401(2) . ?
C25 C22 1.527(2) . ?
C24 C29 1.380(2) . ?
C22 H22 0.9800 . ?
C6 H6A 0.9300 . ?
C15 C17 1.387(2) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C2 C1 1.483(2) . ?
C19 H19 0.9300 . ?
C29 C28 1.393(3) . ?
C29 H29 0.9300 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9300 . ?
C30 C31 1.391(3) . ?
C30 H30 0.9300 . ?
C32 C31 1.386(3) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C28 C27 1.385(3) . ?
C28 H28 0.9300 . ?
C31 H31 0.9300 . ?
C27 H27 0.9300 . ?
C21 C36 1.503(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C37 C38 1.503(3) 2_667 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C34 C35 1.507(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.460(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C42 C41 1.470(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O3 C8 117.27(12) . . ?
C14 O4 C13 117.39(12) . . ?
C1 O2 H2 112(2) . . ?
C21 O8 C35 109.81(14) . . ?
C20 O6 H6 114(2) . . ?
C34 O7 C36 109.91(14) . . ?
C37 O9 C38 109.69(15) . . ?
C39 O10 C41 108.73(19) . . ?
C42 O11 C40 109.5(2) . . ?
C6 C7 C5 121.50(16) . . ?
C6 C7 O3 116.32(15) . . ?
C5 C7 O3 122.11(15) . . ?
C10 C8 C9 120.57(16) . . ?
C10 C8 O3 119.50(16) . . ?
C9 C8 O3 119.70(16) . . ?
C12 C13 C11 120.91(16) . . ?
C12 C13 O4 119.69(16) . . ?
C11 C13 O4 119.30(16) . . ?
C4 C5 C7 118.95(16) . . ?
C4 C5 H5 120.5 . . ?
C7 C5 H5 120.5 . . ?
C13 C12 C10 119.08(16) . . ?
C13 C12 C23 127.78(15) . . ?
C10 C12 C23 113.14(15) . . ?
C8 C10 C12 120.00(16) . . ?
C8 C10 C22 126.75(15) . . ?
C12 C10 C22 113.25(15) . . ?
C11 C9 C8 119.77(17) . . ?
C11 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C11 C13 119.66(17) . . ?
C9 C11 H11 120.2 . . ?
C13 C11 H11 120.2 . . ?
C12 C23 C24 104.87(13) . . ?
C12 C23 C00Q 105.70(14) . . ?
C24 C23 C00Q 106.12(14) . . ?
C12 C23 H23 113.1 . . ?
C24 C23 H23 113.1 . . ?
C00Q C23 H23 113.1 . . ?
O4 C14 C15 123.21(15) . . ?
O4 C14 C16 115.78(15) . . ?
C15 C14 C16 120.98(16) . . ?
C17 C18 C19 119.76(16) . . ?
C17 C18 C20 121.01(16) . . ?
C19 C18 C20 119.23(16) . . ?
C33 C00N C00Q 120.45(17) . . ?
C33 C00N C22 126.14(16) . . ?
C00Q C00N C22 113.40(16) . . ?
C5 C4 C2 120.36(16) . . ?
C5 C4 H4 119.8 . . ?
C2 C4 H4 119.8 . . ?
C19 C16 C14 119.63(16) . . ?
C19 C16 H16 120.2 . . ?
C14 C16 H16 120.2 . . ?
C30 C00Q C00N 119.93(17) . . ?
C30 C00Q C23 127.04(16) . . ?
C00N C00Q C23 113.03(15) . . ?
C6 C3 C2 120.40(16) . . ?
C6 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C26 C25 C24 120.00(16) . . ?
C26 C25 C22 126.88(16) . . ?
C24 C25 C22 113.13(15) . . ?
C29 C24 C25 120.58(16) . . ?
C29 C24 C23 126.22(16) . . ?
C25 C24 C23 113.20(15) . . ?
C00N C22 C25 106.15(14) . . ?
C00N C22 C10 105.07(13) . . ?
C25 C22 C10 105.14(14) . . ?
C00N C22 H22 113.2 . . ?
C25 C22 H22 113.2 . . ?
C10 C22 H22 113.2 . . ?
O5 C20 O6 123.21(17) . . ?
O5 C20 C18 118.68(16) . . ?
O6 C20 C18 118.11(16) . . ?
C3 C6 C7 119.20(16) . . ?
C3 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C14 C15 C17 119.34(16) . . ?
C14 C15 H15 120.3 . . ?
C17 C15 H15 120.3 . . ?
C15 C17 C18 120.15(16) . . ?
C15 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C3 C2 C4 119.54(16) . . ?
C3 C2 C1 119.80(16) . . ?
C4 C2 C1 120.65(16) . . ?
C16 C19 C18 120.11(17) . . ?
C16 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O1 C1 O2 124.00(16) . . ?
O1 C1 C2 119.12(16) . . ?
O2 C1 C2 116.88(16) . . ?
C24 C29 C28 119.21(17) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C25 C26 C27 119.45(17) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C00Q C30 C31 119.64(17) . . ?
C00Q C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C31 C32 C33 120.35(18) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C00N C33 C32 119.41(17) . . ?
C00N C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C27 C28 C29 120.38(17) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C32 C31 C30 120.20(17) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C28 C27 C26 120.36(17) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
O8 C21 C36 110.99(16) . . ?
O8 C21 H21A 109.4 . . ?
C36 C21 H21A 109.4 . . ?
O8 C21 H21B 109.4 . . ?
C36 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O9 C37 C38 111.03(16) . 2_667 ?
O9 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 2_667 . ?
O9 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 2_667 . ?
H37A C37 H37B 108.0 . . ?
O7 C34 C35 110.39(16) . . ?
O7 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
O7 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
O8 C35 C34 110.39(16) . . ?
O8 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
O8 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
O7 C36 C21 111.06(16) . . ?
O7 C36 H36A 109.4 . . ?
C21 C36 H36A 109.4 . . ?
O7 C36 H36B 109.4 . . ?
C21 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
O9 C38 C37 110.96(18) . 2_667 ?
O9 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 2_667 . ?
O9 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 2_667 . ?
H38A C38 H38B 108.0 . . ?
O10 C39 C40 110.7(2) . . ?
O10 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
O10 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
O11 C42 C41 111.8(2) . . ?
O11 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
O11 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
O10 C41 C42 109.9(2) . . ?
O10 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
O10 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
O11 C40 C39 111.5(2) . . ?
O11 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
O11 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_tj11
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 2099945'
loop_
_audit_author_name
_audit_author_address
'anilkumar gunnam'
;university of Hyderabad
India
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT360_tj11                
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C1       - C11A     .       1.25 Ang.
PROBLEM: Short  C(sp3)-C(sp3) Bond  C5       - C10A     .       1.30 Ang. 
RESPONSE:This is due to the disordered solvent molecule (1,4-dioxane).
;
_vrf_PLAT410_tj11                
;
PROBLEM: Short Intra H...H Contact  H1A      ..H11B     .       1.84 Ang.                                                        
x,y,z  =      1_555 Check 
PROBLEM: Short Intra H...H Contact  H1B      ..H11A     .       1.83 Ang.                                                        
x,y,z  =      1_555 Check  
RESPONSE:This is due to the disordered solvent molecule (1,4-dioxane). 
;
_audit_creation_date             2021-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 O6, C4 H8 O2'
_chemical_formula_sum            'C52 H38 O8'
_chemical_formula_weight         790.82
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.5689(4)
_cell_length_b                   15.4573(4)
_cell_length_c                   18.2748(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.328(2)
_cell_angle_gamma                90
_cell_volume                     5160.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.955
_cell_measurement_theta_min      1.952
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block-shaped
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.955
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6597
_reflns_number_total             10813
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10813
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.118
_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)+(0.1092P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2030
_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 O(H) groups
2. Restrained distances
 C11A-C1
 1.54 with sigma of 0.02
 C10A-C5
 1.54 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00M(H00M), C00V(H00V)
3.b Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B), C1(H1A,H1B), C5(H5A,H5B), C11A(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C019(H019), C01A(H01A),
 C01B(H01B), C01D(H01D), C01E(H01E), C01G(H01G), C01I(H01I), C01J(H01J)
3.d Tetrahedral OH refined with riding coordinates:
 O005(H005), O018(H018)
;
_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
O001 O 0.52954(6) 0.72407(8) 0.73027(6) 0.0472(3) Uani 1 1 d . . . . .
O002 O 0.71440(6) 0.62612(8) 0.53591(6) 0.0513(3) Uani 1 1 d . . . . .
O003 O 0.18689(7) 0.70748(12) 0.69507(10) 0.0924(5) Uani 1 1 d . . . . .
C004 C 0.57678(8) 0.69876(11) 0.68234(9) 0.0418(4) Uani 1 1 d . . . . .
O005 O 0.20166(8) 0.61517(13) 0.60588(10) 0.1027(6) Uani 1 1 d . . . . .
H005 H 0.1571 0.6119 0.6022 0.154 Uiso 1 1 calc R . . . .
C006 C 0.67091(8) 0.65267(11) 0.58702(9) 0.0439(4) Uani 1 1 d . . . . .
C007 C 0.59945(8) 0.75963(11) 0.63650(9) 0.0428(4) Uani 1 1 d . . . . .
C008 C 0.45556(8) 0.71152(11) 0.70659(9) 0.0430(4) Uani 1 1 d . . . . .
C009 C 0.60183(8) 0.61456(11) 0.68198(9) 0.0436(4) Uani 1 1 d . . . . .
C00A C 0.59836(9) 0.44943(12) 0.61943(10) 0.0500(4) Uani 1 1 d . . . . .
C00B C 0.65028(8) 0.59192(11) 0.63508(9) 0.0442(4) Uani 1 1 d . . . . .
C00C C 0.64553(8) 0.73645(11) 0.58719(9) 0.0454(4) Uani 1 1 d . . . . .
O00D O 1.05844(8) 0.59248(14) 0.57731(11) 0.1191(7) Uani 1 1 d . . . . .
C00E C 0.53882(10) 0.86534(11) 0.54963(10) 0.0504(4) Uani 1 1 d . . . . .
C00F C 0.54846(9) 0.47209(12) 0.66545(10) 0.0494(4) Uani 1 1 d . . . . .
C00G C 0.78894(9) 0.62834(12) 0.55860(10) 0.0506(4) Uani 1 1 d . . . . .
C00H C 0.30615(9) 0.68511(13) 0.67236(11) 0.0564(5) Uani 1 1 d . . . . .
C00I C 0.57669(9) 0.85445(11) 0.63036(10) 0.0501(4) Uani 1 1 d . . . . .
H00I H 0.5456 0.8710 0.6661 0.060 Uiso 1 1 calc R . . . .
C00J C 0.67096(9) 0.49663(11) 0.63944(10) 0.0512(4) Uani 1 1 d . . . . .
H00J H 0.7060 0.4811 0.6073 0.061 Uiso 1 1 calc R . . . .
C00K C 0.58341(10) 0.84282(12) 0.49903(10) 0.0519(5) Uani 1 1 d . . . . .
C00L C 0.41037(9) 0.75247(12) 0.74794(10) 0.0533(5) Uani 1 1 d . . . . .
H00L H 0.4299 0.7887 0.7871 0.064 Uiso 1 1 calc R . . . .
C00M C 0.57951(9) 0.53732(12) 0.72505(10) 0.0507(4) Uani 1 1 d . . . . .
H00M H 0.5447 0.5528 0.7574 0.061 Uiso 1 1 calc R . . . .
C00N C 0.64675(10) 0.90680(12) 0.63861(10) 0.0555(5) Uani 1 1 d . . . . .
C00O C 0.42676(9) 0.65927(13) 0.64705(10) 0.0559(5) Uani 1 1 d . . . . .
H00O H 0.4574 0.6338 0.6181 0.067 Uiso 1 1 calc R . . . .
C00P C 0.64993(10) 0.49942(12) 0.76746(11) 0.0568(5) Uani 1 1 d . . . . .
C00Q C 0.33601(10) 0.73907(13) 0.73054(11) 0.0615(5) Uani 1 1 d . . . . .
H00Q H 0.3053 0.7666 0.7582 0.074 Uiso 1 1 calc R . . . .
C00R C 0.69132(10) 0.88396(12) 0.58788(11) 0.0578(5) Uani 1 1 d . . . . .
C00S C 0.46796(11) 0.89165(13) 0.52561(12) 0.0634(5) Uani 1 1 d . . . . .
H00S H 0.4379 0.9051 0.5596 0.076 Uiso 1 1 calc R . . . .
C00T C 0.57807(11) 0.39231(13) 0.56189(11) 0.0605(5) Uani 1 1 d . . . . .
H00T H 0.6114 0.3767 0.5318 0.073 Uiso 1 1 calc R . . . .
C00U C 0.35241(9) 0.64526(14) 0.63103(11) 0.0611(5) Uani 1 1 d . . . . .
H00U H 0.3330 0.6087 0.5921 0.073 Uiso 1 1 calc R . . . .
C00V C 0.65935(10) 0.81105(12) 0.53585(10) 0.0536(5) Uani 1 1 d . . . . .
H00V H 0.6905 0.7947 0.5001 0.064 Uiso 1 1 calc R . . . .
C00W C 0.22691(10) 0.66928(15) 0.65668(12) 0.0659(6) Uani 1 1 d . . . . .
C00X C 0.47883(10) 0.43747(13) 0.65202(11) 0.0607(5) Uani 1 1 d . . . . .
H00X H 0.4454 0.4524 0.6821 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.69942(10) 0.47821(12) 0.72165(11) 0.0581(5) Uani 1 1 d . . . . .
C00Z C 0.82970(10) 0.57963(14) 0.51852(12) 0.0656(6) Uani 1 1 d . . . . .
H00Z H 0.8066 0.5457 0.4792 0.079 Uiso 1 1 calc R . . . .
C010 C 0.55701(12) 0.84948(13) 0.42297(11) 0.0645(5) Uani 1 1 d . . . . .
H010 H 0.5864 0.8352 0.3886 0.077 Uiso 1 1 calc R . . . .
C011 C 0.44193(13) 0.89785(14) 0.44970(13) 0.0724(6) Uani 1 1 d . . . . .
H011 H 0.3941 0.9158 0.4327 0.087 Uiso 1 1 calc R . . . .
C012 C 0.45900(12) 0.38013(14) 0.59327(12) 0.0694(6) Uani 1 1 d . . . . .
H012 H 0.4122 0.3566 0.5841 0.083 Uiso 1 1 calc R . . . .
C013 C 0.48573(13) 0.87789(14) 0.39974(12) 0.0721(6) Uani 1 1 d . . . . .
H013 H 0.4675 0.8834 0.3491 0.086 Uiso 1 1 calc R . . . .
C014 C 0.50863(12) 0.35817(14) 0.54866(12) 0.0713(6) Uani 1 1 d . . . . .
H014 H 0.4950 0.3200 0.5093 0.086 Uiso 1 1 calc R . . . .
C015 C 0.66817(13) 0.97344(14) 0.68872(12) 0.0734(6) Uani 1 1 d . . . . .
H015 H 0.6392 0.9894 0.7230 0.088 Uiso 1 1 calc R . . . .
C016 C 0.66722(13) 0.48587(15) 0.84289(12) 0.0766(6) Uani 1 1 d . . . . .
H016 H 0.6341 0.5006 0.8734 0.092 Uiso 1 1 calc R . . . .
C017 C 0.90540(11) 0.58095(16) 0.53653(13) 0.0782(7) Uani 1 1 d . . . . .
H017 H 0.9332 0.5477 0.5096 0.094 Uiso 1 1 calc R . . . .
O018 O 1.04753(9) 0.68448(19) 0.66719(14) 0.1668(12) Uani 1 1 d . . . . .
H018 H 1.0923 0.6827 0.6724 0.250 Uiso 1 1 calc R . . . .
C019 C 0.75609(12) 0.92624(15) 0.58669(14) 0.0788(7) Uani 1 1 d . . . . .
H019 H 0.7854 0.9108 0.5525 0.095 Uiso 1 1 calc R . . . .
C01A C 0.76696(11) 0.44270(15) 0.75216(14) 0.0796(7) Uani 1 1 d . . . . .
H01A H 0.8004 0.4284 0.7219 0.096 Uiso 1 1 calc R . . . .
C01B C 0.82217(10) 0.67787(17) 0.61708(14) 0.0874(8) Uani 1 1 d . . . . .
H01B H 0.7942 0.7100 0.6447 0.105 Uiso 1 1 calc R . . . .
C01C C 0.93930(11) 0.63178(17) 0.59469(14) 0.0829(7) Uani 1 1 d . . . . .
C01D C 0.73345(16) 1.01564(17) 0.68670(16) 0.0985(8) Uani 1 1 d . . . . .
H01D H 0.7479 1.0608 0.7197 0.118 Uiso 1 1 calc R . . . .
C01E C 0.73426(17) 0.45018(18) 0.87299(15) 0.1009(9) Uani 1 1 d . . . . .
H01E H 0.7461 0.4404 0.9239 0.121 Uiso 1 1 calc R . . . .
O7AA O 0.84524(18) 0.7576(3) 0.79386(17) 0.1717(11) Uani 1 1 d . . . . .
C01G C 0.77706(14) 0.99255(18) 0.63741(17) 0.0997(9) Uani 1 1 d . . . . .
H01G H 0.8211 1.0213 0.6377 0.120 Uiso 1 1 calc R . . . .
C01H C 1.01979(12) 0.6365(2) 0.61346(16) 0.1018(10) Uani 1 1 d . . . . .
C01I C 0.78366(15) 0.42902(18) 0.82788(17) 0.0985(9) Uani 1 1 d . . . . .
H01I H 0.8287 0.4053 0.8487 0.118 Uiso 1 1 calc R . . . .
C01J C 0.89747(12) 0.6797(2) 0.63455(16) 0.1055(10) Uani 1 1 d . . . . .
H01J H 0.9203 0.7138 0.6739 0.127 Uiso 1 1 calc R . . . .
C10A C 0.7946(6) 0.6799(5) 0.8750(6) 0.375(7) Uani 1 1 d D . . . .
H10A H 0.8149 0.6581 0.9241 0.450 Uiso 1 1 calc R . . . .
H10B H 0.7678 0.6321 0.8484 0.450 Uiso 1 1 calc R . . . .
C1 C 0.7936(5) 0.8150(5) 0.8003(4) 0.358(7) Uani 1 1 d D . . . .
H1A H 0.8185 0.8659 0.8234 0.429 Uiso 1 1 calc R . . . .
H1B H 0.7713 0.8316 0.7502 0.429 Uiso 1 1 calc R . . . .
O5AA O 0.7449(3) 0.7371(4) 0.8849(3) 0.2221(19) Uani 1 1 d . . . . .
C5 C 0.8501(5) 0.6937(5) 0.8424(5) 0.316(5) Uani 1 1 d D . . . .
H5A H 0.8595 0.6409 0.8170 0.379 Uiso 1 1 calc R . . . .
H5B H 0.8926 0.7043 0.8807 0.379 Uiso 1 1 calc R . . . .
C11A C 0.7423(3) 0.7994(5) 0.8343(4) 0.239(3) Uani 1 1 d D . . . .
H11A H 0.6994 0.7880 0.7967 0.286 Uiso 1 1 calc R . . . .
H11B H 0.7326 0.8528 0.8587 0.286 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C004 1.4016(18) . ?
O001 C008 1.3780(18) . ?
O002 C006 1.4011(18) . ?
O002 C00G 1.3723(18) . ?
O003 C00W 1.257(2) . ?
C004 C007 1.375(2) . ?
C004 C009 1.383(2) . ?
O005 H005 0.8200 . ?
O005 C00W 1.275(3) . ?
C006 C00B 1.386(2) . ?
C006 C00C 1.378(2) . ?
C007 C00C 1.396(2) . ?
C007 C00I 1.524(2) . ?
C008 C00L 1.380(2) . ?
C008 C00O 1.383(2) . ?
C009 C00B 1.394(2) . ?
C009 C00M 1.527(2) . ?
C00A C00F 1.403(2) . ?
C00A C00J 1.519(2) . ?
C00A C00T 1.373(3) . ?
C00B C00J 1.521(2) . ?
C00C C00V 1.537(2) . ?
O00D C01H 1.258(3) . ?
C00E C00I 1.526(3) . ?
C00E C00K 1.391(2) . ?
C00E C00S 1.372(3) . ?
C00F C00M 1.520(3) . ?
C00F C00X 1.380(2) . ?
C00G C00Z 1.369(2) . ?
C00G C01B 1.368(3) . ?
C00H C00Q 1.386(3) . ?
C00H C00U 1.386(2) . ?
C00H C00W 1.468(2) . ?
C00I H00I 0.9800 . ?
C00I C00N 1.517(2) . ?
C00J H00J 0.9800 . ?
C00J C00Y 1.527(3) . ?
C00K C00V 1.531(3) . ?
C00K C010 1.392(3) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.376(2) . ?
C00M H00M 0.9800 . ?
C00M C00P 1.513(2) . ?
C00N C00R 1.394(2) . ?
C00N C015 1.388(3) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.376(2) . ?
C00P C00Y 1.389(3) . ?
C00P C016 1.374(3) . ?
C00Q H00Q 0.9300 . ?
C00R C00V 1.525(3) . ?
C00R C019 1.372(3) . ?
C00S H00S 0.9300 . ?
C00S C011 1.388(3) . ?
C00T H00T 0.9300 . ?
C00T C014 1.374(3) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9800 . ?
C00X H00X 0.9300 . ?
C00X C012 1.390(3) . ?
C00Y C01A 1.391(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C017 1.385(3) . ?
C010 H010 0.9300 . ?
C010 C013 1.387(3) . ?
C011 H011 0.9300 . ?
C011 C013 1.362(3) . ?
C012 H012 0.9300 . ?
C012 C014 1.378(3) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01D 1.383(3) . ?
C016 H016 0.9300 . ?
C016 C01E 1.382(3) . ?
C017 H017 0.9300 . ?
C017 C01C 1.380(3) . ?
O018 H018 0.8200 . ?
O018 C01H 1.265(3) . ?
C019 H019 0.9300 . ?
C019 C01G 1.390(3) . ?
C01A H01A 0.9300 . ?
C01A C01I 1.379(3) . ?
C01B H01B 0.9300 . ?
C01B C01J 1.377(3) . ?
C01C C01H 1.474(3) . ?
C01C C01J 1.373(3) . ?
C01D H01D 0.9300 . ?
C01D C01G 1.362(3) . ?
C01E H01E 0.9300 . ?
C01E C01I 1.378(4) . ?
O7AA C1 1.326(5) . ?
O7AA C5 1.320(6) . ?
C01G H01G 0.9300 . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A O5AA 1.313(8) . ?
C10A C5 1.298(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C11A 1.252(6) . ?
O5AA C11A 1.329(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C008 O001 C004 117.70(12) . . ?
C00G O002 C006 117.51(12) . . ?
C007 C004 O001 118.95(15) . . ?
C007 C004 C009 120.08(14) . . ?
C009 C004 O001 120.96(14) . . ?
C00W O005 H005 109.5 . . ?
C00B C006 O002 118.81(15) . . ?
C00C C006 O002 120.98(15) . . ?
C00C C006 C00B 120.12(15) . . ?
C004 C007 C00C 120.51(16) . . ?
C004 C007 C00I 126.28(14) . . ?
C00C C007 C00I 113.16(15) . . ?
O001 C008 C00L 115.69(15) . . ?
O001 C008 C00O 123.52(14) . . ?
C00L C008 C00O 120.75(15) . . ?
C004 C009 C00B 119.61(15) . . ?
C004 C009 C00M 127.64(14) . . ?
C00B C009 C00M 112.66(15) . . ?
C00F C00A C00J 112.88(15) . . ?
C00T C00A C00F 119.98(16) . . ?
C00T C00A C00J 127.10(16) . . ?
C006 C00B C009 120.12(16) . . ?
C006 C00B C00J 126.42(14) . . ?
C009 C00B C00J 113.31(14) . . ?
C006 C00C C007 119.47(15) . . ?
C006 C00C C00V 127.51(15) . . ?
C007 C00C C00V 112.97(15) . . ?
C00K C00E C00I 112.89(15) . . ?
C00S C00E C00I 126.27(17) . . ?
C00S C00E C00K 120.82(17) . . ?
C00A C00F C00M 112.88(14) . . ?
C00X C00F C00A 119.67(17) . . ?
C00X C00F C00M 127.42(16) . . ?
C00Z C00G O002 116.68(16) . . ?
C01B C00G O002 122.63(15) . . ?
C01B C00G C00Z 120.68(17) . . ?
C00Q C00H C00W 119.93(17) . . ?
C00U C00H C00Q 118.92(16) . . ?
C00U C00H C00W 121.13(18) . . ?
C007 C00I C00E 104.54(14) . . ?
C007 C00I H00I 113.0 . . ?
C00E C00I H00I 113.0 . . ?
C00N C00I C007 106.52(14) . . ?
C00N C00I C00E 106.00(14) . . ?
C00N C00I H00I 113.0 . . ?
C00A C00J C00B 104.35(13) . . ?
C00A C00J H00J 113.2 . . ?
C00A C00J C00Y 106.44(14) . . ?
C00B C00J H00J 113.2 . . ?
C00B C00J C00Y 105.77(14) . . ?
C00Y C00J H00J 113.2 . . ?
C00E C00K C00V 113.53(15) . . ?
C00E C00K C010 120.00(18) . . ?
C010 C00K C00V 126.46(17) . . ?
C008 C00L H00L 120.4 . . ?
C00Q C00L C008 119.22(17) . . ?
C00Q C00L H00L 120.4 . . ?
C009 C00M H00M 112.8 . . ?
C00F C00M C009 104.62(14) . . ?
C00F C00M H00M 112.8 . . ?
C00P C00M C009 106.09(14) . . ?
C00P C00M C00F 106.98(14) . . ?
C00P C00M H00M 112.8 . . ?
C00R C00N C00I 113.56(16) . . ?
C015 C00N C00I 126.92(18) . . ?
C015 C00N C00R 119.51(18) . . ?
C008 C00O H00O 120.3 . . ?
C00U C00O C008 119.39(16) . . ?
C00U C00O H00O 120.3 . . ?
C00Y C00P C00M 112.77(16) . . ?
C016 C00P C00M 126.71(18) . . ?
C016 C00P C00Y 120.52(19) . . ?
C00H C00Q H00Q 119.5 . . ?
C00L C00Q C00H 120.97(16) . . ?
C00L C00Q H00Q 119.5 . . ?
C00N C00R C00V 113.00(15) . . ?
C019 C00R C00N 121.09(19) . . ?
C019 C00R C00V 125.90(18) . . ?
C00E C00S H00S 120.6 . . ?
C00E C00S C011 118.84(19) . . ?
C011 C00S H00S 120.6 . . ?
C00A C00T H00T 119.9 . . ?
C00A C00T C014 120.12(18) . . ?
C014 C00T H00T 119.9 . . ?
C00H C00U H00U 119.7 . . ?
C00O C00U C00H 120.70(18) . . ?
C00O C00U H00U 119.7 . . ?
C00C C00V H00V 113.4 . . ?
C00K C00V C00C 105.51(13) . . ?
C00K C00V H00V 113.4 . . ?
C00R C00V C00C 105.24(14) . . ?
C00R C00V C00K 105.19(15) . . ?
C00R C00V H00V 113.4 . . ?
O003 C00W O005 122.53(18) . . ?
O003 C00W C00H 119.0(2) . . ?
O005 C00W C00H 118.44(18) . . ?
C00F C00X H00X 120.2 . . ?
C00F C00X C012 119.64(18) . . ?
C012 C00X H00X 120.2 . . ?
C00P C00Y C00J 113.53(16) . . ?
C00P C00Y C01A 119.9(2) . . ?
C01A C00Y C00J 126.59(19) . . ?
C00G C00Z H00Z 120.0 . . ?
C00G C00Z C017 119.96(19) . . ?
C017 C00Z H00Z 120.0 . . ?
C00K C010 H010 120.8 . . ?
C013 C010 C00K 118.34(19) . . ?
C013 C010 H010 120.8 . . ?
C00S C011 H011 119.6 . . ?
C013 C011 C00S 120.8(2) . . ?
C013 C011 H011 119.6 . . ?
C00X C012 H012 120.0 . . ?
C014 C012 C00X 120.10(19) . . ?
C014 C012 H012 120.0 . . ?
C010 C013 H013 119.4 . . ?
C011 C013 C010 121.2(2) . . ?
C011 C013 H013 119.4 . . ?
C00T C014 C012 120.48(19) . . ?
C00T C014 H014 119.8 . . ?
C012 C014 H014 119.8 . . ?
C00N C015 H015 120.6 . . ?
C01D C015 C00N 118.8(2) . . ?
C01D C015 H015 120.6 . . ?
C00P C016 H016 120.3 . . ?
C00P C016 C01E 119.5(2) . . ?
C01E C016 H016 120.3 . . ?
C00Z C017 H017 120.2 . . ?
C01C C017 C00Z 119.67(18) . . ?
C01C C017 H017 120.2 . . ?
C01H O018 H018 109.5 . . ?
C00R C019 H019 120.6 . . ?
C00R C019 C01G 118.8(2) . . ?
C01G C019 H019 120.6 . . ?
C00Y C01A H01A 120.4 . . ?
C01I C01A C00Y 119.2(2) . . ?
C01I C01A H01A 120.4 . . ?
C00G C01B H01B 120.4 . . ?
C00G C01B C01J 119.29(19) . . ?
C01J C01B H01B 120.4 . . ?
C017 C01C C01H 120.72(19) . . ?
C01J C01C C017 119.50(19) . . ?
C01J C01C C01H 119.8(2) . . ?
C015 C01D H01D 119.3 . . ?
C01G C01D C015 121.5(2) . . ?
C01G C01D H01D 119.3 . . ?
C016 C01E H01E 119.8 . . ?
C01I C01E C016 120.3(2) . . ?
C01I C01E H01E 119.8 . . ?
C5 O7AA C1 113.8(4) . . ?
C019 C01G H01G 119.8 . . ?
C01D C01G C019 120.4(2) . . ?
C01D C01G H01G 119.8 . . ?
O00D C01H O018 122.2(2) . . ?
O00D C01H C01C 120.1(2) . . ?
O018 C01H C01C 117.7(2) . . ?
C01A C01I H01I 119.7 . . ?
C01E C01I C01A 120.6(2) . . ?
C01E C01I H01I 119.7 . . ?
C01B C01J H01J 119.6 . . ?
C01C C01J C01B 120.9(2) . . ?
C01C C01J H01J 119.6 . . ?
H10A C10A H10B 106.2 . . ?
O5AA C10A H10A 105.8 . . ?
O5AA C10A H10B 105.8 . . ?
C5 C10A H10A 105.8 . . ?
C5 C10A H10B 105.8 . . ?
C5 C10A O5AA 126.0(7) . . ?
O7AA C1 H1A 106.6 . . ?
O7AA C1 H1B 106.6 . . ?
H1A C1 H1B 106.6 . . ?
C11A C1 O7AA 122.9(6) . . ?
C11A C1 H1A 106.6 . . ?
C11A C1 H1B 106.6 . . ?
C10A O5AA C11A 109.4(5) . . ?
O7AA C5 H5A 107.8 . . ?
O7AA C5 H5B 107.8 . . ?
C10A C5 O7AA 117.9(7) . . ?
C10A C5 H5A 107.8 . . ?
C10A C5 H5B 107.8 . . ?
H5A C5 H5B 107.2 . . ?
C1 C11A O5AA 123.2(6) . . ?
C1 C11A H11A 106.5 . . ?
C1 C11A H11B 106.5 . . ?
O5AA C11A H11A 106.5 . . ?
O5AA C11A H11B 106.5 . . ?
H11A C11A H11B 106.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.104 -0.542 1550.4 328.0 ?

_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_tj08
_database_code_depnum_ccdc_archive 'CCDC 1951204'
loop_
_audit_author_name
_audit_author_address
'Harilal '
;university of Hyderabad
India
;
_audit_update_record             
;
2022-03-22 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_tj08                
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        8.2 Note 
RESPONSE: Due to the poor crystal quality.
Despite our repeated attempts, this is the best data we obtained. 
;
_vrf_PLAT934_tj08                
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check  
RESPONSE: A consequence of bad crystal quality. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H40 O6'
_chemical_formula_weight         640.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.9760(19)
_cell_length_b                   7.9644(3)
_cell_length_c                   31.495(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.675(7)
_cell_angle_gamma                90
_cell_volume                     7632.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7818
_cell_measurement_theta_min      2.2780
_cell_measurement_theta_max      23.9440

_exptl_crystal_description       Rod
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_F_000             2720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.55282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34716
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6726
_reflns_number_gt                3674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1830P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6726
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0957
_refine_ls_wR_factor_ref         0.3168
_refine_ls_wR_factor_gt          0.2795
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.19272(11) -0.4945(3) 0.74647(11) 0.0491(9) Uani 1 1 d . . . . .
O2 O 0.18686(10) 0.1869(3) 0.63479(10) 0.0394(8) Uani 1 1 d . . . . .
O3 O 0.17392(9) 0.2048(3) 0.45450(10) 0.0360(8) Uani 1 1 d . . . . .
O6 O 0.19523(11) -0.4731(3) 0.35255(11) 0.0510(9) Uani 1 1 d . . . . .
O10 O 0.18696(12) -0.2682(4) 0.30246(11) 0.0516(9) Uani 1 1 d . . . . .
H10 H 0.188767 -0.347040 0.286548 0.077 Uiso 1 1 calc R U . . .
O11 O 0.20159(12) -0.2869(3) 0.79620(11) 0.0510(9) Uani 1 1 d . . . . .
H11 H 0.203216 -0.366250 0.813372 0.076 Uiso 1 1 calc R U . . .
C1 C 0.19747(15) -0.3431(5) 0.75593(16) 0.0407(11) Uani 1 1 d . . . . .
C2 C 0.19749(15) -0.2129(5) 0.72297(15) 0.0375(11) Uani 1 1 d . . . . .
C3 C 0.20058(15) -0.2471(5) 0.68068(16) 0.0382(11) Uani 1 1 d . . . . .
C4 C 0.19270(15) -0.0454(5) 0.73444(16) 0.0411(11) Uani 1 1 d . . . . .
H4 H 0.191549 -0.022124 0.762896 0.049 Uiso 1 1 calc R U . . .
C5 C 0.18965(15) 0.0856(5) 0.70458(15) 0.0384(11) Uani 1 1 d . . . . .
H5 H 0.186494 0.195622 0.712689 0.046 Uiso 1 1 calc R U . . .
C6 C 0.19140(14) 0.0497(5) 0.66260(15) 0.0361(11) Uani 1 1 d . . . . .
C7 C 0.19760(14) -0.1130(5) 0.65097(14) 0.0356(10) Uani 1 1 d . . . . .
H7 H 0.199819 -0.133582 0.622879 0.043 Uiso 1 1 calc R U . . .
C8 C 0.20566(16) -0.4226(5) 0.66433(16) 0.0456(12) Uani 1 1 d . . . . .
H8A H 0.231670 -0.473913 0.686183 0.068 Uiso 1 1 calc R U . . .
H8B H 0.208034 -0.415540 0.634950 0.068 Uiso 1 1 calc R U . . .
H8C H 0.180465 -0.489016 0.661545 0.068 Uiso 1 1 calc R U . . .
C9 C 0.18447(14) 0.1709(4) 0.58989(14) 0.0310(10) Uani 1 1 d . . . . .
C10 C 0.21619(13) 0.2531(5) 0.57928(16) 0.0338(10) Uani 1 1 d . . . . .
H10A H 0.239777 0.304121 0.602442 0.041 Uiso 1 1 calc R U . . .
C11 C 0.14923(13) 0.0964(5) 0.55602(14) 0.0299(10) Uani 1 1 d . . . . .
C12 C 0.14563(13) 0.1022(5) 0.51006(14) 0.0319(10) Uani 1 1 d . . . . .
C13 C 0.21291(14) 0.2594(4) 0.53446(15) 0.0320(10) Uani 1 1 d . . . . .
H13 H 0.234287 0.314694 0.527277 0.038 Uiso 1 1 calc R U . . .
C14 C 0.17805(14) 0.1842(5) 0.50030(14) 0.0305(10) Uani 1 1 d . . . . .
C15 C 0.17890(13) 0.0686(5) 0.42976(15) 0.0317(10) Uani 1 1 d . . . . .
C16 C 0.18930(14) -0.0904(5) 0.44721(15) 0.0353(10) Uani 1 1 d . . . . .
H16 H 0.193711 -0.109731 0.477798 0.042 Uiso 1 1 calc R U . . .
C17 C 0.17286(14) 0.1009(5) 0.38486(15) 0.0365(11) Uani 1 1 d . . . . .
H17 H 0.165845 0.208596 0.372869 0.044 Uiso 1 1 calc R U . . .
C18 C 0.17730(14) -0.0279(5) 0.35781(16) 0.0373(11) Uani 1 1 d . . . . .
H18 H 0.173526 -0.005839 0.327526 0.045 Uiso 1 1 calc R U . . .
C19 C 0.19351(14) -0.2243(5) 0.42058(15) 0.0337(10) Uani 1 1 d . . . . .
C20 C 0.18727(14) -0.1900(5) 0.37478(15) 0.0329(10) Uani 1 1 d . . . . .
C21 C 0.18992(15) -0.3244(5) 0.34276(16) 0.0392(11) Uani 1 1 d . . . . .
C22 C 0.20445(16) -0.3951(5) 0.44227(15) 0.0476(13) Uani 1 1 d . . . . .
H22A H 0.179948 -0.469111 0.428105 0.071 Uiso 1 1 calc R U . . .
H22B H 0.210642 -0.386497 0.474579 0.071 Uiso 1 1 calc R U . . .
H22C H 0.229742 -0.438715 0.437986 0.071 Uiso 1 1 calc R U . . .
C23 C 0.11011(14) 0.0077(5) 0.56092(16) 0.0373(11) Uani 1 1 d . . . . .
H23 H 0.112029 0.002727 0.592733 0.045 Uiso 1 1 calc R U . . .
C24 C 0.10469(14) 0.0189(5) 0.47626(16) 0.0363(11) Uani 1 1 d . . . . .
H24 H 0.102704 0.023714 0.444429 0.044 Uiso 1 1 calc R U . . .
C25 C 0.10570(13) -0.1614(5) 0.49404(16) 0.0363(11) Uani 1 1 d . . . . .
C26 C 0.10911(14) -0.1673(5) 0.53922(16) 0.0378(11) Uani 1 1 d . . . . .
C27 C 0.11163(14) -0.3198(5) 0.56147(18) 0.0469(13) Uani 1 1 d . . . . .
H27 H 0.114083 -0.324419 0.591869 0.056 Uiso 1 1 calc R U . . .
C28 C 0.10490(14) -0.3073(5) 0.47008(18) 0.0445(12) Uani 1 1 d . . . . .
H28 H 0.103095 -0.302963 0.439890 0.053 Uiso 1 1 calc R U . . .
C29 C 0.10683(15) -0.4604(6) 0.4917(2) 0.0523(14) Uani 1 1 d . . . . .
H29 H 0.105723 -0.559532 0.475709 0.063 Uiso 1 1 calc R U . . .
C30 C 0.11034(14) -0.4669(5) 0.5363(2) 0.0523(14) Uani 1 1 d . . . . .
H30 H 0.111917 -0.570783 0.550312 0.063 Uiso 1 1 calc R U . . .
C31 C 0.06640(14) 0.1056(5) 0.48299(16) 0.0363(11) Uani 1 1 d . . . . .
C32 C 0.06945(14) 0.0995(5) 0.52856(15) 0.0355(11) Uani 1 1 d . . . . .
C33 C 0.03769(15) 0.1769(5) 0.54015(17) 0.0430(12) Uani 1 1 d . . . . .
H33 H 0.039177 0.171752 0.570218 0.052 Uiso 1 1 calc R U . . .
C34 C 0.03207(14) 0.1903(5) 0.44999(17) 0.0422(11) Uani 1 1 d . . . . .
H34 H 0.029815 0.193843 0.419650 0.051 Uiso 1 1 calc R U . . .
C35 C 0.00110(16) 0.2696(5) 0.4626(2) 0.0502(13) Uani 1 1 d . . . . .
H35 H -0.021729 0.328902 0.440715 0.060 Uiso 1 1 calc R U . . .
C36 C 0.00375(15) 0.2618(6) 0.50698(19) 0.0474(13) Uani 1 1 d . . . . .
H36 H -0.017566 0.314269 0.514853 0.057 Uiso 1 1 calc R U . . .
C37 C 0.0610(4) 0.379(2) 0.3159(4) 0.094(5) Uani 0.5 1 d . . P . .
H37A H 0.088965 0.388041 0.313236 0.141 Uiso 0.5 1 calc R U P . .
H37B H 0.057342 0.472314 0.333489 0.141 Uiso 0.5 1 calc R U P . .
H37C H 0.037973 0.380837 0.285767 0.141 Uiso 0.5 1 calc R U P . .
C38 C 0.0590(4) 0.214(2) 0.3402(4) 0.093(5) Uani 0.5 1 d . . P . .
H38A H 0.084395 0.209894 0.369007 0.111 Uiso 0.5 1 calc R U P . .
H38B H 0.033115 0.217853 0.347771 0.111 Uiso 0.5 1 calc R U P . .
C39 C 0.0575(3) 0.052(2) 0.3145(4) 0.089(4) Uani 0.5 1 d . . P . .
H39A H 0.081182 0.056231 0.303393 0.107 Uiso 0.5 1 calc R U P . .
H39B H 0.030171 0.051140 0.287618 0.107 Uiso 0.5 1 calc R U P . .
C40 C 0.0612(3) -0.1195(18) 0.3405(4) 0.077(4) Uani 0.5 1 d . . P . .
H40A H 0.088347 -0.117412 0.367561 0.092 Uiso 0.5 1 calc R U P . .
H40B H 0.037302 -0.123745 0.351220 0.092 Uiso 0.5 1 calc R U P . .
C41 C 0.0603(3) -0.2809(19) 0.3152(4) 0.073(4) Uani 0.5 1 d . . P . .
H41A H 0.032854 -0.285676 0.288518 0.087 Uiso 0.5 1 calc R U P . .
H41B H 0.083896 -0.277242 0.303989 0.087 Uiso 0.5 1 calc R U P . .
C42 C 0.0648(4) -0.440(2) 0.3421(4) 0.092(5) Uani 0.5 1 d . . P . .
H42A H 0.093147 -0.443081 0.366945 0.138 Uiso 0.5 1 calc R U P . .
H42B H 0.061950 -0.534945 0.322266 0.138 Uiso 0.5 1 calc R U P . .
H42C H 0.042273 -0.444728 0.354271 0.138 Uiso 0.5 1 calc R U P . .
C43 C 0.0738(4) -0.544(2) 0.7010(4) 0.089(5) Uani 0.5 1 d . . P . .
H43A H 0.077215 -0.640104 0.684065 0.134 Uiso 0.5 1 calc R U P . .
H43B H 0.047301 -0.555780 0.706453 0.134 Uiso 0.5 1 calc R U P . .
H43C H 0.098525 -0.537527 0.729826 0.134 Uiso 0.5 1 calc R U P . .
C44 C 0.0716(3) -0.3903(19) 0.6741(4) 0.080(4) Uani 0.5 1 d . . P . .
H44A H 0.044386 -0.391563 0.646980 0.095 Uiso 0.5 1 calc R U P . .
H44B H 0.095689 -0.390966 0.663680 0.095 Uiso 0.5 1 calc R U P . .
C45 C 0.0737(3) -0.221(2) 0.7020(4) 0.097(5) Uani 0.5 1 d . . P . .
H45A H 0.049655 -0.220838 0.712500 0.116 Uiso 0.5 1 calc R U P . .
H45B H 0.100908 -0.219692 0.728963 0.116 Uiso 0.5 1 calc R U P . .
C46 C 0.0711(3) -0.062(2) 0.6750(4) 0.089(4) Uani 0.5 1 d . . P . .
H46A H 0.044017 -0.064463 0.647882 0.107 Uiso 0.5 1 calc R U P . .
H46B H 0.095246 -0.062746 0.664560 0.107 Uiso 0.5 1 calc R U P . .
C47 C 0.0729(3) 0.1061(18) 0.7016(4) 0.076(4) Uani 0.5 1 d . . P . .
H47A H 0.099976 0.107547 0.728776 0.091 Uiso 0.5 1 calc R U P . .
H47B H 0.048748 0.106343 0.711883 0.091 Uiso 0.5 1 calc R U P . .
C48 C 0.0705(4) 0.2746(19) 0.6734(4) 0.084(5) Uani 0.5 1 d . . P . .
H48A H 0.090674 0.267580 0.658207 0.127 Uiso 0.5 1 calc R U P . .
H48B H 0.078186 0.368356 0.694186 0.127 Uiso 0.5 1 calc R U P . .
H48C H 0.041190 0.289287 0.650963 0.127 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.237(5) . ?
O2 C6 1.372(5) . ?
O2 C9 1.392(4) . ?
O3 C15 1.382(4) . ?
O3 C14 1.406(5) . ?
O6 C21 1.219(5) . ?
O10 C21 1.314(5) . ?
O11 C1 1.302(5) . ?
C1 C2 1.468(6) . ?
C2 C3 1.402(6) . ?
C2 C4 1.407(5) . ?
C3 C7 1.398(5) . ?
C3 C8 1.520(5) . ?
C4 C5 1.382(6) . ?
C5 C6 1.375(5) . ?
C6 C7 1.383(5) . ?
C9 C11 1.373(6) . ?
C9 C10 1.380(5) . ?
C10 C13 1.375(6) . ?
C11 C12 1.407(5) . ?
C11 C23 1.530(5) . ?
C12 C14 1.385(5) . ?
C12 C24 1.512(6) . ?
C13 C14 1.373(6) . ?
C15 C16 1.370(5) . ?
C15 C17 1.374(5) . ?
C16 C19 1.396(5) . ?
C17 C18 1.377(5) . ?
C18 C20 1.387(5) . ?
C19 C20 1.403(6) . ?
C19 C22 1.502(5) . ?
C20 C21 1.496(5) . ?
C23 C32 1.522(6) . ?
C23 C26 1.547(5) . ?
C24 C31 1.524(6) . ?
C24 C25 1.537(5) . ?
C25 C28 1.381(6) . ?
C25 C26 1.384(6) . ?
C26 C27 1.388(5) . ?
C27 C30 1.406(6) . ?
C28 C29 1.386(6) . ?
C29 C30 1.364(7) . ?
C31 C34 1.382(6) . ?
C31 C32 1.400(6) . ?
C32 C33 1.380(5) . ?
C33 C36 1.378(6) . ?
C34 C35 1.383(6) . ?
C35 C36 1.368(6) . ?
C37 C38 1.536(18) . ?
C37 C42 1.637(19) 1_565 ?
C38 C39 1.513(19) . ?
C39 C40 1.576(17) . ?
C40 C41 1.507(16) . ?
C41 C42 1.501(18) . ?
C43 C44 1.476(17) . ?
C43 C48 1.664(18) 1_545 ?
C44 C45 1.598(18) . ?
C45 C46 1.504(18) . ?
C46 C47 1.571(17) . ?
C47 C48 1.593(17) . ?

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
C6 O2 C9 121.7(3) . . ?
C15 O3 C14 120.1(3) . . ?
O1 C1 O11 121.7(4) . . ?
O1 C1 C2 123.6(4) . . ?
O11 C1 C2 114.7(4) . . ?
C3 C2 C4 119.0(4) . . ?
C3 C2 C1 123.7(4) . . ?
C4 C2 C1 117.3(4) . . ?
C7 C3 C2 118.4(4) . . ?
C7 C3 C8 117.6(4) . . ?
C2 C3 C8 124.0(4) . . ?
C5 C4 C2 121.8(4) . . ?
C6 C5 C4 118.6(4) . . ?
O2 C6 C5 114.4(3) . . ?
O2 C6 C7 124.6(4) . . ?
C5 C6 C7 121.0(4) . . ?
C6 C7 C3 121.2(4) . . ?
C11 C9 C10 120.7(4) . . ?
C11 C9 O2 121.9(3) . . ?
C10 C9 O2 116.8(4) . . ?
C13 C10 C9 120.0(4) . . ?
C9 C11 C12 119.7(3) . . ?
C9 C11 C23 128.0(4) . . ?
C12 C11 C23 112.3(4) . . ?
C14 C12 C11 118.5(4) . . ?
C14 C12 C24 127.3(4) . . ?
C11 C12 C24 114.1(3) . . ?
C14 C13 C10 120.0(4) . . ?
C13 C14 C12 121.1(4) . . ?
C13 C14 O3 118.3(3) . . ?
C12 C14 O3 120.4(4) . . ?
C16 C15 C17 120.0(4) . . ?
C16 C15 O3 124.4(4) . . ?
C17 C15 O3 115.6(3) . . ?
C15 C16 C19 122.2(4) . . ?
C15 C17 C18 119.3(4) . . ?
C17 C18 C20 121.4(4) . . ?
C16 C19 C20 117.3(4) . . ?
C16 C19 C22 118.7(4) . . ?
C20 C19 C22 123.9(4) . . ?
C18 C20 C19 119.8(4) . . ?
C18 C20 C21 118.2(4) . . ?
C19 C20 C21 122.0(3) . . ?
O6 C21 O10 121.7(4) . . ?
O6 C21 C20 124.4(4) . . ?
O10 C21 C20 113.9(4) . . ?
C32 C23 C11 105.7(3) . . ?
C32 C23 C26 105.9(4) . . ?
C11 C23 C26 104.3(3) . . ?
C12 C24 C31 105.4(3) . . ?
C12 C24 C25 105.4(3) . . ?
C31 C24 C25 106.0(3) . . ?
C28 C25 C26 120.7(4) . . ?
C28 C25 C24 126.5(4) . . ?
C26 C25 C24 112.8(4) . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 C23 113.8(3) . . ?
C27 C26 C23 125.3(4) . . ?
C26 C27 C30 117.5(5) . . ?
C25 C28 C29 119.0(5) . . ?
C30 C29 C28 120.6(4) . . ?
C29 C30 C27 121.4(4) . . ?
C34 C31 C32 120.1(4) . . ?
C34 C31 C24 126.8(4) . . ?
C32 C31 C24 113.0(4) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 C23 126.8(4) . . ?
C31 C32 C23 113.6(3) . . ?
C36 C33 C32 119.7(4) . . ?
C31 C34 C35 119.2(5) . . ?
C36 C35 C34 120.6(5) . . ?
C35 C36 C33 120.7(4) . . ?
C38 C37 C42 120.6(11) . 1_565 ?
C39 C38 C37 117.4(9) . . ?
C38 C39 C40 118.7(10) . . ?
C41 C40 C39 119.0(10) . . ?
C42 C41 C40 116.4(10) . . ?
C41 C42 C37 119.1(10) . 1_545 ?
C44 C43 C48 116.3(10) . 1_545 ?
C43 C44 C45 113.9(9) . . ?
C46 C45 C44 114.6(10) . . ?
C45 C46 C47 115.7(10) . . ?
C46 C47 C48 116.1(9) . . ?
C47 C48 C43 117.5(9) . 1_565 ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.090

