# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_gg1817bs
_database_code_depnum_ccdc_archive 'CCDC 2084271'
loop_
_audit_author_name
_audit_author_address
'Saeed Khan'
;University of California, Los Angeles
United States of America
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 O6'
_chemical_formula_sum            'C38 H30 O6'
_chemical_formula_weight         582.62

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1374(5)
_cell_length_b                   10.0281(3)
_cell_length_c                   20.5528(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.6512(17)
_cell_angle_gamma                90
_cell_volume                     3069.46(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8002
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      72.40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS micro--focus source'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            22595
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.984
_diffrn_reflns_theta_max         72.675
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5724
_reflns_number_gt                4768
_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-2014/6 (Sheldrick, 2014)'
_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)+(0.0293P)²+3.7197P] 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         5724
_refine_ls_number_parameters     550
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1586
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.103
_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
O3 O 0.4905(2) -0.1392(3) 0.70251(16) 0.0816(9) Uani 1 1 d . U . . .
O6 O 0.30702(14) 0.6121(2) 0.07006(10) 0.0557(6) Uani 1 1 d . U . . .
O1 O 0.6313(4) 0.2402(6) 0.5217(3) 0.0395(12) Uani 0.640(7) 1 d . U P A 1
O2 O 0.7572(12) 0.2321(19) 0.6201(5) 0.044(2) Uani 0.640(7) 1 d . U P A 1
O4 O 0.6540(10) 0.4878(14) 0.3442(7) 0.0302(17) Uani 0.640(7) 1 d . U P A 1
O5 O 0.5774(8) 0.4772(13) 0.4174(7) 0.0456(17) Uani 0.640(7) 1 d . U P A 1
C1 C 0.8599(3) 0.3707(6) 0.5388(2) 0.0324(11) Uani 0.640(7) 1 d . U P A 1
C2 C 0.9020(3) 0.2705(5) 0.5052(2) 0.0368(11) Uani 0.640(7) 1 d . U P A 1
C3 C 0.8742(3) 0.3327(5) 0.4430(2) 0.0383(12) Uani 0.640(7) 1 d . U P A 1
C4 C 0.8283(3) 0.4475(6) 0.4657(3) 0.0338(11) Uani 0.640(7) 1 d . U P A 1
C5 C 0.7325(3) 0.4173(6) 0.4596(2) 0.0313(11) Uani 0.640(7) 1 d . U P A 1
C6 C 0.7594(3) 0.3490(6) 0.5207(2) 0.0298(10) Uani 0.640(7) 1 d . U P A 1
C7 C 0.7183(4) 0.2699(6) 0.5600(3) 0.0314(13) Uani 0.640(7) 1 d . U P A 1
C35 C 0.9165(4) 0.4355(7) 0.6086(3) 0.0442(14) Uani 0.640(7) 1 d . U P A 1
H35A H 0.8819 0.5064 0.6192 0.066 Uiso 0.640(7) 1 calc R U P A 1
H35B H 0.9709 0.4735 0.6056 0.066 Uiso 0.640(7) 1 calc R U P A 1
H35C H 0.9334 0.3683 0.6461 0.066 Uiso 0.640(7) 1 calc R U P A 1
C36 C 0.9542(5) 0.1467(7) 0.5352(4) 0.0513(17) Uani 0.640(7) 1 d . U P A 1
H36A H 1.0058 0.1687 0.5784 0.077 Uiso 0.640(7) 1 calc R U P A 1
H36B H 0.9756 0.1077 0.5007 0.077 Uiso 0.640(7) 1 calc R U P A 1
H36C H 0.9157 0.0823 0.5460 0.077 Uiso 0.640(7) 1 calc R U P A 1
C37 C 0.8782(5) 0.3053(7) 0.3730(3) 0.0542(15) Uani 0.640(7) 1 d . U P A 1
H37A H 0.9041 0.3824 0.3584 0.081 Uiso 0.640(7) 1 calc R U P A 1
H37B H 0.8174 0.2889 0.3382 0.081 Uiso 0.640(7) 1 calc R U P A 1
H37C H 0.9156 0.2266 0.3764 0.081 Uiso 0.640(7) 1 calc R U P A 1
C38 C 0.8548(4) 0.5891(7) 0.4590(3) 0.0455(14) Uani 0.640(7) 1 d . U P A 1
H38A H 0.9203 0.5956 0.4766 0.068 Uiso 0.640(7) 1 calc R U P A 1
H38B H 0.8324 0.6478 0.4868 0.068 Uiso 0.640(7) 1 calc R U P A 1
H38C H 0.8287 0.6161 0.4094 0.068 Uiso 0.640(7) 1 calc R U P A 1
C21 C 0.6446(7) 0.4587(11) 0.4072(5) 0.0318(17) Uani 0.640(7) 1 d . U P A 1
O1A O 0.6303(7) 0.1850(11) 0.5098(5) 0.042(2) Uani 0.360(7) 1 d . U P A 2
O2A O 0.757(2) 0.204(3) 0.6081(11) 0.047(5) Uani 0.360(7) 1 d . U P A 2
O4A O 0.6495(19) 0.458(3) 0.3377(14) 0.040(4) Uani 0.360(7) 1 d . U P A 2
O5A O 0.5846(16) 0.435(2) 0.4144(14) 0.064(6) Uani 0.360(7) 1 d . U P A 2
C1A C 0.8596(6) 0.2898(10) 0.5168(5) 0.0365(19) Uani 0.360(7) 1 d . U P A 2
C2A C 0.8985(7) 0.4163(12) 0.5564(7) 0.051(2) Uani 0.360(7) 1 d . U P A 2
C3A C 0.8751(7) 0.4899(11) 0.4983(7) 0.058(2) Uani 0.360(7) 1 d . U P A 2
C4A C 0.8290(6) 0.3778(12) 0.4471(5) 0.042(2) Uani 0.360(7) 1 d . U P A 2
C5A C 0.7330(6) 0.3532(12) 0.4423(5) 0.038(2) Uani 0.360(7) 1 d . U P A 2
C6A C 0.7588(5) 0.2790(11) 0.5007(5) 0.0342(19) Uani 0.360(7) 1 d . U P A 2
C7A C 0.7166(7) 0.2186(12) 0.5454(6) 0.036(2) Uani 0.360(7) 1 d . U P A 2
C35A C 0.9183(8) 0.1663(14) 0.5274(7) 0.048(3) Uani 0.360(7) 1 d . U P A 2
H35D H 0.8913 0.1056 0.4874 0.073 Uiso 0.360(7) 1 calc R U P A 2
H35E H 0.9231 0.1212 0.5710 0.073 Uiso 0.360(7) 1 calc R U P A 2
H35F H 0.9782 0.1926 0.5306 0.073 Uiso 0.360(7) 1 calc R U P A 2
C36A C 0.9424(12) 0.434(2) 0.6344(8) 0.088(6) Uani 0.360(7) 1 d . U P A 2
H36D H 0.8987 0.4159 0.6557 0.132 Uiso 0.360(7) 1 calc R U P A 2
H36E H 0.9642 0.5259 0.6451 0.132 Uiso 0.360(7) 1 calc R U P A 2
H36F H 0.9930 0.3721 0.6536 0.132 Uiso 0.360(7) 1 calc R U P A 2
C37A C 0.8801(11) 0.6346(15) 0.4825(11) 0.090(5) Uani 0.360(7) 1 d . U P A 2
H37D H 0.9214 0.6467 0.4584 0.135 Uiso 0.360(7) 1 calc R U P A 2
H37E H 0.9018 0.6854 0.5266 0.135 Uiso 0.360(7) 1 calc R U P A 2
H37F H 0.8202 0.6665 0.4521 0.135 Uiso 0.360(7) 1 calc R U P A 2
C38A C 0.8532(9) 0.3385(15) 0.3858(7) 0.068(3) Uani 0.360(7) 1 d . U P A 2
H38D H 0.8344 0.4091 0.3500 0.102 Uiso 0.360(7) 1 calc R U P A 2
H38E H 0.8227 0.2552 0.3652 0.102 Uiso 0.360(7) 1 calc R U P A 2
H38F H 0.9183 0.3259 0.4022 0.102 Uiso 0.360(7) 1 calc R U P A 2
C21A C 0.6491(14) 0.418(2) 0.3984(10) 0.049(5) Uani 0.360(7) 1 d . U P A 2
C8 C 0.58569(18) 0.1533(4) 0.55365(14) 0.0478(8) Uani 1 1 d . U . . .
C9 C 0.60721(19) 0.0247(4) 0.57380(14) 0.0496(8) Uani 1 1 d . U . . .
H9 H 0.6540 -0.0188 0.5647 0.060 Uiso 1 1 calc R U . . .
C10 C 0.56040(18) -0.0423(3) 0.60769(14) 0.0429(7) Uani 1 1 d . U . . .
H10 H 0.5759 -0.1317 0.6229 0.051 Uiso 1 1 calc R U . . .
C11 C 0.49064(19) 0.0205(3) 0.61958(13) 0.0378(6) Uani 1 1 d . U . . .
C12 C 0.46967(18) 0.1516(3) 0.59733(13) 0.0382(6) Uani 1 1 d . U . . .
H12 H 0.4217 0.1953 0.6046 0.046 Uiso 1 1 calc R U . . .
C13 C 0.51771(18) 0.2192(3) 0.56473(14) 0.0435(7) Uani 1 1 d . U . . .
H13 H 0.5040 0.3092 0.5503 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4477(2) -0.0514(3) 0.66142(16) 0.0483(7) Uani 1 1 d . U . . .
C15 C 0.3560(2) -0.0160(3) 0.65700(15) 0.0427(7) Uani 1 1 d . U . . .
C16 C 0.3377(2) -0.0381(4) 0.71729(16) 0.0585(9) Uani 1 1 d . U . . .
H16 H 0.3828 -0.0743 0.7584 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2550(2) -0.0078(5) 0.71740(18) 0.0704(11) Uani 1 1 d . U . . .
H17 H 0.2432 -0.0226 0.7587 0.085 Uiso 1 1 calc R U . . .
C18 C 0.1889(2) 0.0440(5) 0.6581(2) 0.0708(11) Uani 1 1 d . U . . .
H18 H 0.1320 0.0664 0.6587 0.085 Uiso 1 1 calc R U . . .
C19 C 0.2058(2) 0.0633(4) 0.59728(18) 0.0596(9) Uani 1 1 d . U . . .
H19 H 0.1598 0.0968 0.5558 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2888(2) 0.0341(3) 0.59704(16) 0.0488(7) Uani 1 1 d . U . . .
H20 H 0.3002 0.0482 0.5555 0.059 Uiso 1 1 calc R U . . .
C22 C 0.57314(17) 0.5273(3) 0.28871(13) 0.0360(6) Uani 1 1 d . U . . .
C23 C 0.50670(19) 0.4386(3) 0.25175(15) 0.0435(7) Uani 1 1 d . U . . .
H23 H 0.5132 0.3460 0.2624 0.052 Uiso 1 1 calc R U . . .
C24 C 0.42993(19) 0.4873(3) 0.19846(14) 0.0426(6) Uani 1 1 d . U . . .
H24 H 0.3844 0.4271 0.1711 0.051 Uiso 1 1 calc R U . . .
C25 C 0.41911(17) 0.6225(3) 0.18494(13) 0.0350(6) Uani 1 1 d . U . . .
C26 C 0.48742(18) 0.7086(3) 0.22240(13) 0.0384(6) Uani 1 1 d . U . . .
H26 H 0.4804 0.8016 0.2130 0.046 Uiso 1 1 calc R U . . .
C27 C 0.56702(18) 0.6607(3) 0.27409(13) 0.0372(6) Uani 1 1 d . U . . .
H27 H 0.6154 0.7192 0.2983 0.045 Uiso 1 1 calc R U . . .
C28 C 0.33347(18) 0.6685(3) 0.12771(13) 0.0390(6) Uani 1 1 d . U . . .
C29 C 0.28015(17) 0.7763(3) 0.14187(13) 0.0371(6) Uani 1 1 d . U . . .
C30 C 0.2921(2) 0.8150(3) 0.20991(14) 0.0470(7) Uani 1 1 d . U . . .
H30 H 0.3394 0.7773 0.2492 0.056 Uiso 1 1 calc R U . . .
C31 C 0.2356(2) 0.9079(4) 0.22051(17) 0.0692(11) Uani 1 1 d . U . . .
H31 H 0.2443 0.9336 0.2672 0.083 Uiso 1 1 calc R U . . .
C32 C 0.1663(3) 0.9641(4) 0.16379(17) 0.0727(12) Uani 1 1 d . U . . .
H32 H 0.1276 1.0280 0.1715 0.087 Uiso 1 1 calc R U . . .
C33 C 0.1540(2) 0.9262(4) 0.09561(16) 0.0616(10) Uani 1 1 d . U . . .
H33 H 0.1067 0.9644 0.0565 0.074 Uiso 1 1 calc R U . . .
C34 C 0.2099(2) 0.8341(3) 0.08476(14) 0.0469(7) Uani 1 1 d . U . . .
H34 H 0.2010 0.8088 0.0380 0.056 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
O3 C14 1.231(4) . ?
O6 C28 1.231(3) . ?
O1 C7 1.352(7) . ?
O1 C8 1.451(6) . ?
O2 C7 1.210(14) . ?
O4 C21 1.391(13) . ?
O4 C22 1.420(13) . ?
O5 C21 1.195(11) . ?
C1 C35 1.518(7) . ?
C1 C2 1.519(7) . ?
C1 C6 1.533(6) . ?
C1 C4 1.588(6) . ?
C2 C3 1.335(7) . ?
C2 C36 1.494(8) . ?
C3 C37 1.490(7) . ?
C3 C4 1.536(7) . ?
C4 C38 1.504(8) . ?
C4 C5 1.532(6) . ?
C5 C6 1.348(6) . ?
C5 C21 1.473(9) . ?
C6 C7 1.462(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O1A C7A 1.342(14) . ?
O1A C8 1.390(10) . ?
O2A C7A 1.21(2) . ?
O4A C21A 1.31(3) . ?
O4A C22 1.43(2) . ?
O5A C21A 1.22(2) . ?
C1A C2A 1.507(14) . ?
C1A C35A 1.522(15) . ?
C1A C6A 1.535(11) . ?
C1A C4A 1.589(12) . ?
C2A C3A 1.328(16) . ?
C2A C36A 1.493(16) . ?
C3A C37A 1.496(17) . ?
C3A C4A 1.524(16) . ?
C4A C38A 1.509(16) . ?
C4A C5A 1.534(12) . ?
C5A C6A 1.336(11) . ?
C5A C21A 1.460(19) . ?
C6A C7A 1.467(13) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C8 C9 1.358(5) . ?
C8 C13 1.372(4) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 C14 1.483(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.490(4) . ?
C15 C20 1.384(4) . ?
C15 C16 1.398(4) . ?
C16 C17 1.369(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C27 1.366(4) . ?
C22 C23 1.375(4) . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 C28 1.501(4) . ?
C26 C27 1.399(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.479(4) . ?
C29 C30 1.391(4) . ?
C29 C34 1.405(4) . ?
C30 C31 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(4) . ?
C33 H33 0.9500 . ?
C34 H34 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
C7 O1 C8 117.5(5) . . ?
C21 O4 C22 114.2(11) . . ?
C35 C1 C2 120.1(4) . . ?
C35 C1 C6 119.0(4) . . ?
C2 C1 C6 114.3(5) . . ?
C35 C1 C4 122.9(5) . . ?
C2 C1 C4 85.9(4) . . ?
C6 C1 C4 85.1(3) . . ?
C3 C2 C36 135.3(5) . . ?
C3 C2 C1 94.7(4) . . ?
C36 C2 C1 130.0(5) . . ?
C2 C3 C37 135.7(5) . . ?
C2 C3 C4 94.7(4) . . ?
C37 C3 C4 129.5(5) . . ?
C38 C4 C5 119.5(5) . . ?
C38 C4 C3 119.6(4) . . ?
C5 C4 C3 114.6(5) . . ?
C38 C4 C1 123.0(5) . . ?
C5 C4 C1 85.9(3) . . ?
C3 C4 C1 84.7(4) . . ?
C6 C5 C21 134.3(5) . . ?
C6 C5 C4 94.1(3) . . ?
C21 C5 C4 131.4(5) . . ?
C5 C6 C7 137.7(4) . . ?
C5 C6 C1 94.9(3) . . ?
C7 C6 C1 127.3(4) . . ?
O2 C7 O1 122.7(10) . . ?
O2 C7 C6 124.5(10) . . ?
O1 C7 C6 112.8(5) . . ?
C1 C35 H35A 109.5 . . ?
C1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C36 H36A 109.5 . . ?
C2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C37 H37A 109.5 . . ?
C3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 C38 H38A 109.5 . . ?
C4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C21 O4 124.2(10) . . ?
O5 C21 C5 126.8(8) . . ?
O4 C21 C5 108.7(8) . . ?
C7A O1A C8 113.0(9) . . ?
C21A O4A C22 120(2) . . ?
C2A C1A C35A 120.1(8) . . ?
C2A C1A C6A 111.2(10) . . ?
C35A C1A C6A 121.5(9) . . ?
C2A C1A C4A 86.5(8) . . ?
C35A C1A C4A 122.8(10) . . ?
C6A C1A C4A 84.8(6) . . ?
C3A C2A C36A 138.7(14) . . ?
C3A C2A C1A 93.8(10) . . ?
C36A C2A C1A 127.4(13) . . ?
C2A C3A C37A 135.5(14) . . ?
C2A C3A C4A 96.0(9) . . ?
C37A C3A C4A 128.2(12) . . ?
C38A C4A C3A 123.7(9) . . ?
C38A C4A C5A 118.9(10) . . ?
C3A C4A C5A 112.1(10) . . ?
C38A C4A C1A 121.1(11) . . ?
C3A C4A C1A 83.6(8) . . ?
C5A C4A C1A 85.7(6) . . ?
C6A C5A C21A 134.2(11) . . ?
C6A C5A C4A 94.3(7) . . ?
C21A C5A C4A 129.9(12) . . ?
C5A C6A C7A 137.2(8) . . ?
C5A C6A C1A 95.2(6) . . ?
C7A C6A C1A 127.2(7) . . ?
O2A C7A O1A 125.1(18) . . ?
O2A C7A C6A 121.5(17) . . ?
O1A C7A C6A 113.4(9) . . ?
C1A C35A H35D 109.5 . . ?
C1A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C1A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C2A C36A H36D 109.5 . . ?
C2A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C2A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C3A C37A H37D 109.5 . . ?
C3A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C3A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C4A C38A H38D 109.5 . . ?
C4A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C4A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
O5A C21A O4A 122(2) . . ?
O5A C21A C5A 125.5(18) . . ?
O4A C21A C5A 112.4(17) . . ?
C9 C8 C13 122.2(3) . . ?
C9 C8 O1A 106.2(5) . . ?
C13 C8 O1A 130.1(6) . . ?
C9 C8 O1 126.4(3) . . ?
C13 C8 O1 111.3(4) . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 C14 122.8(3) . . ?
C10 C11 C14 118.2(3) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C8 C13 C12 118.6(3) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
O3 C14 C11 118.8(3) . . ?
O3 C14 C15 119.6(3) . . ?
C11 C14 C15 121.6(3) . . ?
C20 C15 C16 119.1(3) . . ?
C20 C15 C14 124.0(3) . . ?
C16 C15 C14 116.9(3) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C27 C22 C23 122.5(2) . . ?
C27 C22 O4 114.6(6) . . ?
C23 C22 O4 122.9(6) . . ?
C27 C22 O4A 126.6(11) . . ?
C23 C22 O4A 110.6(11) . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 C28 122.8(3) . . ?
C24 C25 C28 117.8(2) . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 118.1(3) . . ?
C22 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
O6 C28 C29 120.8(2) . . ?
O6 C28 C25 119.1(3) . . ?
C29 C28 C25 120.0(2) . . ?
C30 C29 C34 118.6(3) . . ?
C30 C29 C28 122.4(2) . . ?
C34 C29 C28 118.7(2) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.044

_shelxl_version_number           2014/6

