# 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_sartorypyrone_F
_database_code_depnum_ccdc_archive 'CCDC 2259814'
loop_
_audit_author_name
_audit_author_address
'Shu-Yi Lin'
;Department of Pharmacology and Pharmaceutical Sciences, University of Southern California
United States of America
;
_audit_update_record             
;
2023-04-29 deposited with the CCDC.	2023-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Sartorypyrone F'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H38 O4'
_chemical_formula_sum            'C26 H38 O4'
_chemical_formula_weight         414.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   50.1(2)
_cell_length_b                   6.67(2)
_cell_length_c                   12.670(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.52(6)
_cell_angle_gamma                90
_cell_volume                     4190(24)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    2981
_cell_measurement_theta_min      0.075
_cell_measurement_theta_max      0.718

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.0
_exptl_absorpt_correction_T_max  0.0
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.02508
_diffrn_radiation_type           '200 KeV electrons'
_diffrn_source                   'electron microscope FEG'
_diffrn_measurement_device_type  'Talos F200C'
_diffrn_measurement_method       'continuous rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13017
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_av_R_equivalents  0.1315
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         0.075
_diffrn_reflns_theta_max         0.718
_diffrn_reflns_theta_full        0.718
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measured_fraction_theta_full 0.843
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_Laue_measured_fraction_full 0.843
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_point_group_measured_fraction_full 0.845
_reflns_number_total             3723
_reflns_number_gt                2981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.847
_reflns_Friedel_fraction_full    0.847

_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       Ceta-D
_computing_cell_refinement       'XSCALE XDS'
_computing_data_reduction        XDSCONV
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Shelxle
_computing_publication_material  ?
_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)+(0.2000P)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_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3723
_refine_ls_number_parameters     551
_refine_ls_number_restraints     849
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.1502
_refine_ls_wR_factor_ref         0.3363
_refine_ls_wR_factor_gt          0.3261
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_restrained_S_all      1.160
_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
C1 C 0.2056(5) 0.702(3) 0.0632(14) 0.059(5) Uani 1 1 d . U . . .
H1A H 0.199595 0.832839 0.033492 0.088 Uiso 1 1 calc R U . . .
H1B H 0.195909 0.669065 0.122504 0.088 Uiso 1 1 calc R U . . .
H1C H 0.202029 0.599270 0.007643 0.088 Uiso 1 1 calc R U . . .
O2 O 0.2455(5) 0.696(3) 0.1994(11) 0.066(5) Uani 1 1 d . U . . .
C2 C 0.2337(5) 0.709(3) 0.1006(12) 0.047(4) Uani 1 1 d . U . . .
O3 O 0.2834(4) 0.690(3) 0.3185(11) 0.063(5) Uani 1 1 d . U . . .
O1 O 0.2849(5) 0.744(3) -0.0359(11) 0.073(6) Uani 1 1 d . U . . .
H3A H 0.301449 0.765398 -0.019021 0.110 Uiso 1 1 calc R U . . .
C3 C 0.2478(5) 0.718(3) 0.0257(11) 0.044(4) Uani 1 1 d . U . . .
H3 H 0.238656 0.712714 -0.045534 0.053 Uiso 1 1 calc R U . . .
O4 O 0.4782(6) 0.878(3) 0.3282(16) 0.082(6) Uani 1 1 d . U . . .
H4A H 0.483967 0.914663 0.272224 0.123 Uiso 1 1 calc R U . . .
C4 C 0.2748(5) 0.735(3) 0.0406(13) 0.047(5) Uani 1 1 d . U . . .
O5 O 0.2486(4) 0.625(3) 0.4384(11) 0.053(5) Uani 1 1 d . U . . .
H5C H 0.264450 0.620336 0.424082 0.080 Uiso 1 1 calc R U . . .
C5 C 0.2869(5) 0.730(2) 0.1379(12) 0.045(4) Uani 1 1 d . U . . .
O6 O 0.2448(3) 0.669(2) 0.7348(13) 0.057(4) Uani 1 1 d D U . . .
C6 C 0.2721(5) 0.706(3) 0.2198(12) 0.053(5) Uani 1 1 d . U . . .
O7 O 0.2893(3) 0.649(3) 0.7723(11) 0.060(5) Uani 1 1 d D U . . .
C7 C 0.3154(5) 0.749(3) 0.1586(12) 0.047(4) Uani 1 1 d . U . . .
H7A H 0.320691 0.790353 0.233800 0.057 Uiso 1 1 calc R U . . .
H7B H 0.321003 0.856362 0.112641 0.057 Uiso 1 1 calc R U . . .
O8 O 0.4958(6) 1.108(3) 0.795(2) 0.089(6) Uani 1 1 d . U . . .
H8A H 0.497668 1.112758 0.861449 0.133 Uiso 1 1 calc R U . . .
C8 C 0.3294(5) 0.567(3) 0.1400(12) 0.057(6) Uani 1 1 d . U . . .
H8 H 0.327677 0.457783 0.186407 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3447(5) 0.539(3) 0.0619(15) 0.059(6) Uani 1 1 d . U . . .
C10 C 0.3503(6) 0.677(3) -0.0108(15) 0.080(8) Uani 1 1 d . U . . .
H10A H 0.369342 0.665875 -0.020280 0.120 Uiso 1 1 calc R U . . .
H10B H 0.346867 0.811862 0.014639 0.120 Uiso 1 1 calc R U . . .
H10C H 0.338868 0.652680 -0.079225 0.120 Uiso 1 1 calc R U . . .
C11 C 0.3558(6) 0.337(3) 0.0554(16) 0.071(6) Uani 1 1 d . U . . .
H11A H 0.350742 0.285883 -0.018319 0.085 Uiso 1 1 calc R U . . .
H11B H 0.347498 0.247130 0.103578 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3853(6) 0.325(4) 0.0834(14) 0.071(6) Uani 1 1 d . U . . .
H12A H 0.393800 0.421045 0.039112 0.085 Uiso 1 1 calc R U . . .
H12B H 0.391397 0.188369 0.067223 0.085 Uiso 1 1 calc R U . . .
C13 C 0.3944(5) 0.370(3) 0.1982(13) 0.056(5) Uani 1 1 d . U . . .
H13 H 0.383484 0.485920 0.217697 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3893(6) 0.199(4) 0.2676(16) 0.076(7) Uani 1 1 d . U . . .
C15 C 0.3796(6) 0.027(3) 0.231(2) 0.075(8) Uani 1 1 d . U . . .
H15A H 0.376908 -0.077308 0.279573 0.090 Uiso 1 1 calc R U . . .
H15B H 0.375211 0.006246 0.156565 0.090 Uiso 1 1 calc R U . . .
C16 C 0.3962(6) 0.243(4) 0.3750(16) 0.092(9) Uani 1 1 d . U . . .
H16A H 0.394170 0.119790 0.416870 0.111 Uiso 1 1 calc R U . . .
H16B H 0.383438 0.344026 0.395505 0.111 Uiso 1 1 calc R U . . .
C17 C 0.4232(5) 0.317(3) 0.4024(15) 0.059(6) Uani 1 1 d . U . . .
H17A H 0.436222 0.210852 0.390219 0.071 Uiso 1 1 calc R U . . .
H17B H 0.426505 0.353454 0.478976 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4274(5) 0.491(3) 0.3386(12) 0.049(4) Uani 1 1 d . U . . .
H18 H 0.412892 0.589261 0.348500 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4223(5) 0.426(3) 0.2203(13) 0.050(4) Uani 1 1 d . U . . .
C20 C 0.4414(5) 0.271(3) 0.1889(15) 0.056(5) Uani 1 1 d . U . . .
H20A H 0.432646 0.196565 0.126597 0.085 Uiso 1 1 calc R U . . .
H20B H 0.446435 0.177960 0.248467 0.085 Uiso 1 1 calc R U . . .
H20C H 0.457650 0.337139 0.171342 0.085 Uiso 1 1 calc R U . . .
C21 C 0.4284(5) 0.607(3) 0.1567(14) 0.061(5) Uani 1 1 d . U . . .
H21A H 0.427954 0.564450 0.081731 0.073 Uiso 1 1 calc R U . . .
H21B H 0.413454 0.704289 0.157790 0.073 Uiso 1 1 calc R U . . .
C22 C 0.4534(6) 0.714(4) 0.1883(16) 0.076(7) Uani 1 1 d . U . . .
H22A H 0.453230 0.841202 0.147763 0.091 Uiso 1 1 calc R U . . .
H22B H 0.468710 0.632031 0.171490 0.091 Uiso 1 1 calc R U . . .
C23 C 0.4571(6) 0.758(4) 0.3030(17) 0.078(7) Uani 1 1 d . U . . .
H23 H 0.441541 0.847930 0.309859 0.093 Uiso 1 1 calc R U . . .
C24 C 0.4529(6) 0.591(3) 0.3731(15) 0.067(5) Uani 1 1 d . U . . .
C25 C 0.4779(6) 0.468(3) 0.3773(17) 0.068(6) Uani 1 1 d . U . . .
H25A H 0.477598 0.395937 0.309716 0.102 Uiso 1 1 calc R U . . .
H25B H 0.478815 0.371249 0.435978 0.102 Uiso 1 1 calc R U . . .
H25C H 0.493771 0.555671 0.389041 0.102 Uiso 1 1 calc R U . . .
C26 C 0.4505(6) 0.679(4) 0.4840(16) 0.085(8) Uani 1 1 d . U . . .
H26A H 0.465725 0.769116 0.506527 0.127 Uiso 1 1 calc R U . . .
H26B H 0.450522 0.570241 0.535744 0.127 Uiso 1 1 calc R U . . .
H26C H 0.433562 0.754867 0.479938 0.127 Uiso 1 1 calc R U . . .
C27 C 0.1964(5) 0.684(3) 0.6811(15) 0.058(5) Uani 1 1 d . U . . .
H27A H 0.188235 0.806961 0.648252 0.087 Uiso 1 1 calc R U . . .
H27B H 0.195490 0.685784 0.757760 0.087 Uiso 1 1 calc R U . . .
H27C H 0.186682 0.567316 0.648305 0.087 Uiso 1 1 calc R U . . .
C28 C 0.2228(5) 0.674(3) 0.6655(13) 0.048(5) Uani 1 1 d . U . . .
C29 C 0.2264(5) 0.651(2) 0.5623(13) 0.045(4) Uani 1 1 d . U . . .
H29 H 0.210738 0.644489 0.510216 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2493(5) 0.638(3) 0.5295(13) 0.048(4) Uani 1 1 d . U . . .
C31 C 0.2728(5) 0.616(3) 0.6024(11) 0.052(4) Uani 1 1 d D U . . .
C32 C 0.2684(5) 0.647(2) 0.7108(13) 0.042(4) Uani 1 1 d . U . . .
C33 C 0.2973(5) 0.596(3) 0.5679(13) 0.047(4) Uani 1 1 d . U . . .
H33A H 0.294272 0.543531 0.493945 0.056 Uiso 1 1 calc R U . . .
H33B H 0.308017 0.494691 0.613043 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3132(5) 0.779(3) 0.5695(15) 0.053(5) Uani 1 1 d . U . . .
H34 H 0.306505 0.892782 0.602466 0.063 Uiso 1 1 calc R U . . .
C35 C 0.3346(5) 0.802(3) 0.5319(13) 0.047(4) Uani 1 1 d . U . . .
C36 C 0.3485(5) 0.653(3) 0.4778(12) 0.059(6) Uani 1 1 d . U . . .
H36A H 0.345017 0.677367 0.400658 0.089 Uiso 1 1 calc R U . . .
H36B H 0.341983 0.519376 0.493194 0.089 Uiso 1 1 calc R U . . .
H36C H 0.367924 0.661763 0.502702 0.089 Uiso 1 1 calc R U . . .
C37 C 0.3494(4) 0.992(3) 0.5516(13) 0.045(4) Uani 1 1 d . U . . .
H37A H 0.337120 1.098295 0.570918 0.054 Uiso 1 1 calc R U . . .
H37B H 0.356573 1.035039 0.486582 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3726(5) 0.959(3) 0.6436(12) 0.051(5) Uani 1 1 d . U . . .
H38A H 0.365097 0.903464 0.705453 0.061 Uiso 1 1 calc R U . . .
H38B H 0.385087 0.858219 0.621112 0.061 Uiso 1 1 calc R U . . .
C39 C 0.3880(5) 1.143(3) 0.6777(14) 0.054(4) Uani 1 1 d . U . . .
H39 H 0.392909 1.203374 0.610993 0.065 Uiso 1 1 calc R U . . .
C40 C 0.3714(6) 1.302(3) 0.7254(14) 0.061(5) Uani 1 1 d . U . . .
C41 C 0.3477(6) 1.269(4) 0.7494(15) 0.074(7) Uani 1 1 d . U . . .
H41A H 0.338889 1.370440 0.783996 0.089 Uiso 1 1 calc R U . . .
H41B H 0.339116 1.144030 0.732565 0.089 Uiso 1 1 calc R U . . .
C42 C 0.3867(6) 1.483(3) 0.7459(18) 0.073(6) Uani 1 1 d . U . . .
H42A H 0.390076 1.539963 0.677124 0.088 Uiso 1 1 calc R U . . .
H42B H 0.375827 1.580884 0.779915 0.088 Uiso 1 1 calc R U . . .
C43 C 0.4120(5) 1.454(3) 0.8133(15) 0.057(5) Uani 1 1 d . U . . .
H43A H 0.408763 1.406969 0.884522 0.068 Uiso 1 1 calc R U . . .
H43B H 0.421809 1.582869 0.822610 0.068 Uiso 1 1 calc R U . . .
C44 C 0.4294(5) 1.295(3) 0.7623(16) 0.054(4) Uani 1 1 d . U . . .
H44 H 0.431474 1.346661 0.689864 0.065 Uiso 1 1 calc R U . . .
C45 C 0.4131(5) 1.103(2) 0.7454(13) 0.046(4) Uani 1 1 d . U . . .
C46 C 0.4056(5) 1.003(3) 0.8395(13) 0.056(6) Uani 1 1 d . U . . .
H46A H 0.393819 1.091457 0.874013 0.084 Uiso 1 1 calc R U . . .
H46B H 0.421840 0.972353 0.889822 0.084 Uiso 1 1 calc R U . . .
H46C H 0.395940 0.878452 0.817717 0.084 Uiso 1 1 calc R U . . .
C47 C 0.4314(5) 0.971(3) 0.6873(14) 0.052(5) Uani 1 1 d . U . . .
H47A H 0.422907 0.837908 0.674375 0.062 Uiso 1 1 calc R U . . .
H47B H 0.432728 1.031891 0.616915 0.062 Uiso 1 1 calc R U . . .
C48 C 0.4572(6) 0.945(3) 0.742(2) 0.073(6) Uani 1 1 d . U . . .
H48A H 0.467117 0.851565 0.701030 0.088 Uiso 1 1 calc R U . . .
H48B H 0.456014 0.883549 0.811836 0.088 Uiso 1 1 calc R U . . .
C49 C 0.4720(6) 1.129(3) 0.7580(18) 0.069(5) Uani 1 1 d . U . . .
H49 H 0.471810 1.187826 0.685402 0.083 Uiso 1 1 calc R U . . .
C50 C 0.4549(5) 1.271(3) 0.8171(15) 0.060(4) Uani 1 1 d . U . . .
C51 C 0.4600(6) 1.250(4) 0.9307(14) 0.072(7) Uani 1 1 d . U . . .
H51A H 0.456488 1.111127 0.949942 0.108 Uiso 1 1 calc R U . . .
H51B H 0.448088 1.340171 0.963308 0.108 Uiso 1 1 calc R U . . .
H51C H 0.478823 1.283917 0.956547 0.108 Uiso 1 1 calc R U . . .
C52 C 0.4709(6) 1.474(3) 0.8086(17) 0.074(7) Uani 1 1 d . U . . .
H52A H 0.469016 1.516168 0.733690 0.110 Uiso 1 1 calc R U . . .
H52B H 0.489963 1.453775 0.836285 0.110 Uiso 1 1 calc R U . . .
H52C H 0.463465 1.578651 0.850436 0.110 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
C1 C2 1.42(3) . ?
O2 C2 1.31(3) . ?
O2 C6 1.32(3) . ?
C2 C3 1.27(3) . ?
O3 C6 1.30(2) . ?
O1 C4 1.16(3) . ?
C3 C4 1.35(3) . ?
O4 C23 1.33(4) . ?
C4 C5 1.29(3) . ?
O5 C30 1.15(2) . ?
C5 C6 1.37(3) . ?
C5 C7 1.42(3) . ?
O6 C32 1.27(3) . ?
O6 C28 1.31(3) . ?
O7 C32 1.21(2) . ?
C7 C8 1.44(3) . ?
O8 C49 1.22(3) . ?
C8 C9 1.35(3) . ?
C9 C10 1.36(3) . ?
C9 C11 1.47(3) . ?
C11 C12 1.47(4) . ?
C12 C13 1.49(3) . ?
C13 C19 1.44(3) . ?
C13 C14 1.48(3) . ?
C14 C15 1.30(3) . ?
C14 C16 1.38(3) . ?
C16 C17 1.44(4) . ?
C17 C18 1.45(3) . ?
C18 C24 1.45(3) . ?
C18 C19 1.55(2) . ?
C19 C20 1.50(3) . ?
C19 C21 1.51(3) . ?
C21 C22 1.45(4) . ?
C22 C23 1.47(3) . ?
C23 C24 1.46(3) . ?
C24 C25 1.49(4) . ?
C24 C26 1.54(3) . ?
C27 C28 1.37(3) . ?
C28 C29 1.36(2) . ?
C29 C30 1.28(3) . ?
C30 C31 1.40(3) . ?
C31 C33 1.37(3) . ?
C31 C32 1.44(3) . ?
C33 C34 1.46(3) . ?
C34 C35 1.25(3) . ?
C35 C36 1.44(3) . ?
C35 C37 1.47(3) . ?
C37 C38 1.54(3) . ?
C38 C39 1.48(3) . ?
C39 C45 1.44(3) . ?
C39 C40 1.53(3) . ?
C40 C41 1.28(3) . ?
C40 C42 1.43(4) . ?
C42 C43 1.43(4) . ?
C43 C44 1.57(3) . ?
C44 C50 1.37(3) . ?
C44 C45 1.51(3) . ?
C45 C46 1.47(2) . ?
C45 C47 1.54(3) . ?
C47 C48 1.38(3) . ?
C48 C49 1.43(4) . ?
C49 C50 1.55(3) . ?
C50 C51 1.43(3) . ?
C50 C52 1.58(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O2 C6 119.2(18) . . ?
C3 C2 O2 120(2) . . ?
C3 C2 C1 112.8(17) . . ?
O2 C2 C1 127.4(19) . . ?
C2 C3 C4 124.2(17) . . ?
O1 C4 C5 127(3) . . ?
O1 C4 C3 116.2(18) . . ?
C5 C4 C3 117.0(18) . . ?
C4 C5 C6 119(2) . . ?
C4 C5 C7 119.6(18) . . ?
C6 C5 C7 120.9(16) . . ?
C32 O6 C28 124(2) . . ?
O3 C6 O2 118.1(19) . . ?
O3 C6 C5 122(2) . . ?
O2 C6 C5 120.1(17) . . ?
C5 C7 C8 113.2(17) . . ?
C9 C8 C7 125.7(18) . . ?
C10 C9 C8 127(2) . . ?
C10 C9 C11 118(2) . . ?
C8 C9 C11 115.6(19) . . ?
C9 C11 C12 114(2) . . ?
C11 C12 C13 112(2) . . ?
C19 C13 C14 109.5(19) . . ?
C19 C13 C12 113.0(18) . . ?
C14 C13 C12 111.8(18) . . ?
C15 C14 C16 124(2) . . ?
C15 C14 C13 123.6(19) . . ?
C16 C14 C13 112.6(18) . . ?
C14 C16 C17 113.5(19) . . ?
C16 C17 C18 111(2) . . ?
C17 C18 C24 113.2(17) . . ?
C17 C18 C19 107.4(14) . . ?
C24 C18 C19 115.7(18) . . ?
C13 C19 C20 114.2(18) . . ?
C13 C19 C21 112.0(17) . . ?
C20 C19 C21 102.9(17) . . ?
C13 C19 C18 106.2(15) . . ?
C20 C19 C18 115.4(16) . . ?
C21 C19 C18 105.9(15) . . ?
C22 C21 C19 118.9(19) . . ?
C21 C22 C23 110.3(19) . . ?
O4 C23 C24 120(2) . . ?
O4 C23 C22 110(2) . . ?
C24 C23 C22 116(2) . . ?
C18 C24 C23 111.5(19) . . ?
C18 C24 C25 117(2) . . ?
C23 C24 C25 104(2) . . ?
C18 C24 C26 105(2) . . ?
C23 C24 C26 107.7(19) . . ?
C25 C24 C26 111(2) . . ?
O6 C28 C29 115(2) . . ?
O6 C28 C27 130.1(18) . . ?
C29 C28 C27 114.5(18) . . ?
C30 C29 C28 125(2) . . ?
O5 C30 C29 116(2) . . ?
O5 C30 C31 123(2) . . ?
C29 C30 C31 120.2(18) . . ?
C33 C31 C30 120.7(17) . . ?
C33 C31 C32 126.2(17) . . ?
C30 C31 C32 113(2) . . ?
O7 C32 O6 126.3(18) . . ?
O7 C32 C31 112(2) . . ?
O6 C32 C31 121.6(18) . . ?
C31 C33 C34 115.1(17) . . ?
C35 C34 C33 126.6(19) . . ?
C34 C35 C36 127(2) . . ?
C34 C35 C37 118.7(17) . . ?
C36 C35 C37 114(2) . . ?
C35 C37 C38 108.1(14) . . ?
C39 C38 C37 114.0(16) . . ?
C45 C39 C38 113.3(17) . . ?
C45 C39 C40 111.8(16) . . ?
C38 C39 C40 114(2) . . ?
C41 C40 C42 126(2) . . ?
C41 C40 C39 124(2) . . ?
C42 C40 C39 110(2) . . ?
C43 C42 C40 113.5(19) . . ?
C42 C43 C44 109.9(16) . . ?
C50 C44 C45 114.5(17) . . ?
C50 C44 C43 113.7(17) . . ?
C45 C44 C43 107.9(19) . . ?
C39 C45 C46 105.0(19) . . ?
C39 C45 C44 109.6(16) . . ?
C46 C45 C44 117.9(15) . . ?
C39 C45 C47 110.6(15) . . ?
C46 C45 C47 111.9(16) . . ?
C44 C45 C47 101.9(18) . . ?
C48 C47 C45 114.4(17) . . ?
C47 C48 C49 113(2) . . ?
O8 C49 C48 115(2) . . ?
O8 C49 C50 118(2) . . ?
C48 C49 C50 106(2) . . ?
C44 C50 C51 122(2) . . ?
C44 C50 C49 111.7(18) . . ?
C51 C50 C49 113(2) . . ?
C44 C50 C52 108.0(19) . . ?
C51 C50 C52 97.9(17) . . ?
C49 C50 C52 100(2) . . ?

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.070



