# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_P-1_a
_database_code_depnum_ccdc_archive 'CCDC 2024066'
loop_
_audit_author_name
_audit_author_address
'Hao Chang'
;Central South University
China
;
_audit_update_record             
;
2020-08-19 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H38 O4'
_chemical_formula_weight         798.88

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                   11.140(4)
_cell_length_b                   13.270(3)
_cell_length_c                   16.669(5)
_cell_angle_alpha                98.910(10)
_cell_angle_beta                 90.453(7)
_cell_angle_gamma                99.668(7)
_cell_volume                     2398.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    355
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      20.13

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            48349
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9806
_reflns_number_gt                6187
_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.
 
 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.
;

_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-2014/7 (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)+(0.1158P)²+0.6181P] 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         9806
_refine_ls_number_parameters     565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.2043
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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
O2 O 0.34507(14) 0.33294(11) 0.58753(9) 0.0319(4) Uani 1 1 d . . . . .
O1 O 0.33726(15) 0.76139(11) 0.36607(9) 0.0368(4) Uani 1 1 d . . . . .
O4 O 0.55553(19) 0.41305(13) 0.04235(10) 0.0498(5) Uani 1 1 d . . . . .
O3 O 0.12966(17) 0.02476(12) 0.20585(11) 0.0504(5) Uani 1 1 d . . . . .
C40 C 0.34400(19) 0.52211(16) 0.44931(12) 0.0277(5) Uani 1 1 d . . . . .
C39 C 0.35052(19) 0.63027(16) 0.45190(12) 0.0281(5) Uani 1 1 d . . . . .
C33 C 0.3205(2) 0.30640(16) 0.44878(13) 0.0288(5) Uani 1 1 d . . . . .
C45 C 0.3553(2) 0.66364(16) 0.37495(13) 0.0303(5) Uani 1 1 d . . . . .
C37 C 0.3315(2) 0.65733(16) 0.59909(13) 0.0300(5) Uani 1 1 d . . . . .
C32A C 0.33368(19) 0.20817(16) 0.47437(13) 0.0286(5) Uani 1 1 d . . . . .
C34B C 0.3316(2) 0.37658(16) 0.51932(13) 0.0292(5) Uani 1 1 d . . . . .
C31C C 0.3479(2) 0.22976(16) 0.55895(13) 0.0302(5) Uani 1 1 d . . . . .
C43D C 0.3664(2) 0.60244(16) 0.30173(13) 0.0313(5) Uani 1 1 d . . . . .
C35E C 0.33498(19) 0.48498(16) 0.52466(12) 0.0281(5) Uani 1 1 d . . . . .
C27F C 0.3394(2) 0.10702(17) 0.43713(14) 0.0330(5) Uani 1 1 d . . . . .
H27F H 0.3311 0.0886 0.3797 0.040 Uiso 1 1 calc R U . . .
C38G C 0.3418(2) 0.69495(16) 0.52591(13) 0.0309(5) Uani 1 1 d . . . . .
H38G H 0.3429 0.7667 0.5259 0.037 Uiso 1 1 calc R U . . .
C55H C 0.3151(2) 0.73015(17) 0.67781(13) 0.0330(5) Uani 1 1 d . . . . .
C36I C 0.3307(2) 0.55190(16) 0.59766(13) 0.0302(5) Uani 1 1 d . . . . .
H36I H 0.3271 0.5250 0.6474 0.036 Uiso 1 1 calc R U . . .
C41J C 0.34406(19) 0.45318(16) 0.37349(12) 0.0285(5) Uani 1 1 d . . . . .
C28K C 0.3573(2) 0.03452(17) 0.48502(14) 0.0359(5) Uani 1 1 d . . . . .
H28K H 0.3609 -0.0342 0.4599 0.043 Uiso 1 1 calc R U . . .
C44L C 0.3701(2) 0.49362(16) 0.29987(13) 0.0308(5) Uani 1 1 d . . . . .
C17M C 0.3915(2) 0.42404(16) 0.23015(13) 0.0319(5) Uani 1 1 d . . . . .
C42N C 0.3150(2) 0.34335(16) 0.37200(12) 0.0292(5) Uani 1 1 d . . . . .
C29O C 0.3703(2) 0.05932(18) 0.56917(15) 0.0392(6) Uani 1 1 d . . . . .
H29O H 0.3816 0.0073 0.6004 0.047 Uiso 1 1 calc R U . . .
C15P C 0.2870(2) 0.27995(16) 0.29546(13) 0.0319(5) Uani 1 1 d . . . . .
C16Q C 0.3381(2) 0.31763(16) 0.22539(13) 0.0329(5) Uani 1 1 d . . . . .
C14R C 0.2108(2) 0.17927(17) 0.28313(14) 0.0354(5) Uani 1 1 d . . . . .
C46S C 0.3313(3) 0.76134(19) 0.28347(14) 0.0442(6) Uani 1 1 d . . . . .
C13T C 0.1184(2) 0.12596(18) 0.32976(15) 0.0394(6) Uani 1 1 d . . . . .
C18U C 0.4668(2) 0.45086(17) 0.16451(13) 0.0365(6) Uani 1 1 d . . . . .
C53V C 0.4245(2) 0.81812(18) 0.69216(14) 0.0398(6) Uani 1 1 d . . . . .
H53A H 0.4128 0.8665 0.7410 0.060 Uiso 1 1 calc R U . . .
H53B H 0.4323 0.8547 0.6452 0.060 Uiso 1 1 calc R U . . .
H53C H 0.4988 0.7895 0.6994 0.060 Uiso 1 1 calc R U . . .
C30W C 0.3669(2) 0.15894(17) 0.60815(15) 0.0369(5) Uani 1 1 d . . . . .
H30W H 0.3771 0.1774 0.6655 0.044 Uiso 1 1 calc R U . . .
C54X C 0.3043(3) 0.67397(18) 0.75171(14) 0.0429(6) Uani 1 1 d . . . . .
H54A H 0.3788 0.6457 0.7588 0.064 Uiso 1 1 calc R U . . .
H54B H 0.2343 0.6174 0.7432 0.064 Uiso 1 1 calc R U . . .
H54C H 0.2930 0.7228 0.8004 0.064 Uiso 1 1 calc R U . . .
C4Y C 0.3357(2) 0.24813(17) 0.14910(14) 0.0390(6) Uani 1 1 d . . . . .
C19Z C 0.4675(3) 0.38081(19) 0.09463(14) 0.0414(6) Uani 1 1 d . . . . .
C47 C 0.3492(2) 0.66610(18) 0.24019(14) 0.0412(6) Uani 1 1 d . . . . .
C3 C 0.2702(2) 0.14493(18) 0.14037(14) 0.0420(6) Uani 1 1 d . . . . .
C52 C 0.1984(2) 0.7751(2) 0.66830(15) 0.0446(6) Uani 1 1 d . . . . .
H52A H 0.1280 0.7189 0.6606 0.067 Uiso 1 1 calc R U . . .
H52B H 0.2041 0.8111 0.6210 0.067 Uiso 1 1 calc R U . . .
H52C H 0.1885 0.8240 0.7173 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2092(2) 0.11732(17) 0.20915(15) 0.0404(6) Uani 1 1 d . . . . .
C5 C 0.3963(3) 0.27955(18) 0.08067(14) 0.0436(6) Uani 1 1 d . . . . .
C8 C 0.0744(2) 0.03060(19) 0.28056(17) 0.0451(6) Uani 1 1 d . . . . .
C22 C 0.5696(2) 0.53297(18) 0.15818(14) 0.0407(6) Uani 1 1 d . . . . .
C12 C 0.0640(2) 0.1463(2) 0.40422(17) 0.0445(6) Uani 1 1 d . . . . .
H12 H 0.0877 0.2107 0.4388 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6197(3) 0.50583(19) 0.08280(14) 0.0476(7) Uani 1 1 d . . . . .
C2 C 0.2630(3) 0.08047(19) 0.06498(15) 0.0538(8) Uani 1 1 d . . . . .
H2 H 0.2170 0.0126 0.0599 0.065 Uiso 1 1 calc R U . . .
C23A C 0.6311(3) 0.61916(19) 0.21066(15) 0.0446(6) Uani 1 1 d . . . . .
H23A H 0.6014 0.6393 0.2630 0.054 Uiso 1 1 calc R U . . .
C48B C 0.3384(3) 0.6530(2) 0.15550(15) 0.0577(8) Uani 1 1 d . . . . .
H48B H 0.3495 0.5897 0.1236 0.069 Uiso 1 1 calc R U . . .
C6C C 0.3895(3) 0.21151(19) 0.00670(15) 0.0562(8) Uani 1 1 d . . . . .
H6C H 0.4327 0.2336 -0.0382 0.067 Uiso 1 1 calc R U . . .
C11D C -0.0251(2) 0.0711(2) 0.42688(19) 0.0527(7) Uani 1 1 d . . . . .
H11D H -0.0633 0.0850 0.4772 0.063 Uiso 1 1 calc R U . . .
C1E C 0.3203(3) 0.1118(2) -0.00231(16) 0.0596(9) Uani 1 1 d . . . . .
C26F C 0.7231(3) 0.5609(2) 0.05563(17) 0.0584(8) Uani 1 1 d . . . . .
H26F H 0.7534 0.5409 0.0035 0.070 Uiso 1 1 calc R U . . .
C9G C -0.0110(3) -0.0463(2) 0.3027(2) 0.0592(8) Uani 1 1 d . . . . .
H9G H -0.0350 -0.1109 0.2684 0.071 Uiso 1 1 calc R U . . .
C51H C 0.3032(4) 0.8419(2) 0.24868(17) 0.0695(10) Uani 1 1 d . . . . .
H51H H 0.2920 0.9053 0.2804 0.083 Uiso 1 1 calc R U . . .
C24I C 0.7361(3) 0.6742(2) 0.18444(17) 0.0573(8) Uani 1 1 d . . . . .
H24I H 0.7792 0.7324 0.2197 0.069 Uiso 1 1 calc R U . . .
C10J C -0.0602(3) -0.0243(2) 0.3779(2) 0.0609(8) Uani 1 1 d . . . . .
H10J H -0.1191 -0.0753 0.3964 0.073 Uiso 1 1 calc R U . . .
C25K C 0.7802(3) 0.6463(2) 0.10761(19) 0.0649(9) Uani 1 1 d . . . . .
H25K H 0.8512 0.6871 0.0909 0.078 Uiso 1 1 calc R U . . .
C56L C 0.3023(4) 0.0378(2) -0.08375(18) 0.0826(13) Uani 1 1 d . . . . .
C49M C 0.3114(4) 0.7326(3) 0.11872(18) 0.0876(13) Uani 1 1 d . . . . .
H49M H 0.3058 0.7245 0.0611 0.105 Uiso 1 1 calc R U . . .
C50N C 0.2922(4) 0.8254(3) 0.16482(18) 0.0948(15) Uani 1 1 d . . . . .
H50N H 0.2710 0.8784 0.1379 0.114 Uiso 1 1 calc R U . . .
C58O C 0.3430(5) -0.0640(2) -0.0722(2) 0.0992(15) Uani 1 1 d . . . . .
H58A H 0.3293 -0.1128 -0.1232 0.149 Uiso 1 1 calc R U . . .
H58B H 0.2958 -0.0937 -0.0295 0.149 Uiso 1 1 calc R U . . .
H58C H 0.4298 -0.0506 -0.0564 0.149 Uiso 1 1 calc R U . . .
C59P C 0.3733(6) 0.0821(3) -0.1500(2) 0.135(2) Uani 1 1 d . . . . .
H59A H 0.4607 0.0885 -0.1378 0.202 Uiso 1 1 calc R U . . .
H59B H 0.3538 0.1506 -0.1537 0.202 Uiso 1 1 calc R U . . .
H59C H 0.3519 0.0362 -0.2019 0.202 Uiso 1 1 calc R U . . .
C57R C 0.1648(5) 0.0190(4) -0.1086(2) 0.129(2) Uani 1 1 d . . . . .
H57A H 0.1508 -0.0264 -0.1612 0.193 Uiso 1 1 calc R U . . .
H57B H 0.1394 0.0853 -0.1127 0.193 Uiso 1 1 calc R U . . .
H57C H 0.1173 -0.0138 -0.0674 0.193 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
O2 C34B 1.371(3) . ?
O2 C31C 1.384(2) . ?
O1 C45 1.375(2) . ?
O1 C46S 1.378(3) . ?
O4 C19Z 1.376(3) . ?
O4 C21 1.386(3) . ?
O3 C7 1.382(3) . ?
O3 C8 1.391(3) . ?
C40 C35E 1.417(3) . ?
C40 C39 1.419(3) . ?
C40 C41J 1.441(3) . ?
C39 C38G 1.404(3) . ?
C39 C45 1.419(3) . ?
C33 C34B 1.373(3) . ?
C33 C42N 1.444(3) . ?
C33 C32A 1.462(3) . ?
C45 C43D 1.376(3) . ?
C37 C38G 1.386(3) . ?
C37 C36I 1.394(3) . ?
C37 C55H 1.536(3) . ?
C32A C31C 1.397(3) . ?
C32A C27F 1.401(3) . ?
C34B C35E 1.422(3) . ?
C31C C30W 1.380(3) . ?
C43D C44L 1.447(3) . ?
C43D C47 1.457(3) . ?
C35E C36I 1.397(3) . ?
C27F C28K 1.379(3) . ?
C27F H27F 0.9500 . ?
C38G H38G 0.9500 . ?
C55H C54X 1.531(3) . ?
C55H C53V 1.529(3) . ?
C55H C52 1.536(3) . ?
C36I H36I 0.9500 . ?
C41J C44L 1.427(3) . ?
C41J C42N 1.435(3) . ?
C28K C29O 1.391(3) . ?
C28K H28K 0.9500 . ?
C44L C17M 1.416(3) . ?
C17M C16Q 1.427(3) . ?
C17M C18U 1.436(3) . ?
C42N C15P 1.416(3) . ?
C29O C30W 1.386(3) . ?
C29O H29O 0.9500 . ?
C15P C16Q 1.426(3) . ?
C15P C14R 1.442(3) . ?
C16Q C4Y 1.448(3) . ?
C14R C7 1.370(3) . ?
C14R C13T 1.450(4) . ?
C46S C51H 1.370(4) . ?
C46S C47 1.401(3) . ?
C13T C12 1.394(4) . ?
C13T C8 1.407(3) . ?
C18U C19Z 1.374(3) . ?
C18U C22 1.458(4) . ?
C53V H53A 0.9800 . ?
C53V H53B 0.9800 . ?
C53V H53C 0.9800 . ?
C30W H30W 0.9500 . ?
C54X H54A 0.9800 . ?
C54X H54B 0.9800 . ?
C54X H54C 0.9800 . ?
C4Y C5 1.412(4) . ?
C4Y C3 1.425(3) . ?
C19Z C5 1.425(4) . ?
C47 C48B 1.397(3) . ?
C3 C2 1.400(3) . ?
C3 C7 1.403(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C5 C6C 1.404(3) . ?
C8 C9G 1.371(4) . ?
C22 C23A 1.400(3) . ?
C22 C21 1.400(3) . ?
C12 C11D 1.383(4) . ?
C12 H12 0.9500 . ?
C21 C26F 1.376(4) . ?
C2 C1E 1.380(4) . ?
C2 H2 0.9500 . ?
C23A C24I 1.383(4) . ?
C23A H23A 0.9500 . ?
C48B C49M 1.373(4) . ?
C48B H48B 0.9500 . ?
C6C C1E 1.400(4) . ?
C6C H6C 0.9500 . ?
C11D C10J 1.390(4) . ?
C11D H11D 0.9500 . ?
C1E C56L 1.537(4) . ?
C26F C25K 1.373(4) . ?
C26F H26F 0.9500 . ?
C9G C10J 1.380(4) . ?
C9G H9G 0.9500 . ?
C51H C50N 1.382(4) . ?
C51H H51H 0.9500 . ?
C24I C25K 1.394(4) . ?
C24I H24I 0.9500 . ?
C10J H10J 0.9500 . ?
C25K H25K 0.9500 . ?
C56L C59P 1.500(5) . ?
C56L C58O 1.534(4) . ?
C56L C57R 1.552(6) . ?
C49M C50N 1.397(4) . ?
C49M H49M 0.9500 . ?
C50N H50N 0.9500 . ?
C58O H58A 0.9800 . ?
C58O H58B 0.9800 . ?
C58O H58C 0.9800 . ?
C59P H59A 0.9800 . ?
C59P H59B 0.9800 . ?
C59P H59C 0.9800 . ?
C57R H57A 0.9800 . ?
C57R H57B 0.9800 . ?
C57R H57C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34B O2 C31C 105.03(16) . . ?
C45 O1 C46S 105.46(16) . . ?
C19Z O4 C21 105.43(18) . . ?
C7 O3 C8 105.46(18) . . ?
C35E C40 C39 116.81(18) . . ?
C35E C40 C41J 121.66(19) . . ?
C39 C40 C41J 121.51(19) . . ?
C38G C39 C40 120.5(2) . . ?
C38G C39 C45 124.34(19) . . ?
C40 C39 C45 114.94(18) . . ?
C34B C33 C42N 118.93(19) . . ?
C34B C33 C32A 104.89(18) . . ?
C42N C33 C32A 135.60(19) . . ?
O1 C45 C43D 112.60(19) . . ?
O1 C45 C39 121.60(18) . . ?
C43D C45 C39 125.53(19) . . ?
C38G C37 C36I 117.93(19) . . ?
C38G C37 C55H 119.98(19) . . ?
C36I C37 C55H 122.0(2) . . ?
C31C C32A C27F 117.3(2) . . ?
C31C C32A C33 105.39(18) . . ?
C27F C32A C33 137.3(2) . . ?
O2 C34B C33 113.27(18) . . ?
O2 C34B C35E 121.02(18) . . ?
C33 C34B C35E 125.7(2) . . ?
C30W C31C O2 123.8(2) . . ?
C30W C31C C32A 124.8(2) . . ?
O2 C31C C32A 111.35(18) . . ?
C45 C43D C44L 119.3(2) . . ?
C45 C43D C47 105.30(18) . . ?
C44L C43D C47 134.34(19) . . ?
C36I C35E C40 121.29(19) . . ?
C36I C35E C34B 123.9(2) . . ?
C40 C35E C34B 114.86(18) . . ?
C28K C27F C32A 119.0(2) . . ?
C28K C27F H27F 120.5 . . ?
C32A C27F H27F 120.5 . . ?
C37 C38G C39 122.0(2) . . ?
C37 C38G H38G 119.0 . . ?
C39 C38G H38G 119.0 . . ?
C54X C55H C53V 108.7(2) . . ?
C54X C55H C52 108.7(2) . . ?
C53V C55H C52 109.49(19) . . ?
C54X C55H C37 112.09(18) . . ?
C53V C55H C37 109.18(19) . . ?
C52 C55H C37 108.57(18) . . ?
C37 C36I C35E 121.4(2) . . ?
C37 C36I H36I 119.3 . . ?
C35E C36I H36I 119.3 . . ?
C44L C41J C42N 119.99(18) . . ?
C44L C41J C40 120.35(19) . . ?
C42N C41J C40 119.6(2) . . ?
C27F C28K C29O 121.7(2) . . ?
C27F C28K H28K 119.1 . . ?
C29O C28K H28K 119.1 . . ?
C17M C44L C41J 118.03(19) . . ?
C17M C44L C43D 125.1(2) . . ?
C41J C44L C43D 116.76(18) . . ?
C44L C17M C16Q 118.0(2) . . ?
C44L C17M C18U 125.3(2) . . ?
C16Q C17M C18U 116.68(19) . . ?
C15P C42N C41J 117.62(19) . . ?
C15P C42N C33 125.32(19) . . ?
C41J C42N C33 117.03(18) . . ?
C30W C29O C28K 120.9(2) . . ?
C30W C29O H29O 119.5 . . ?
C28K C29O H29O 119.5 . . ?
C42N C15P C16Q 118.0(2) . . ?
C42N C15P C14R 124.7(2) . . ?
C16Q C15P C14R 117.35(19) . . ?
C17M C16Q C15P 120.14(19) . . ?
C17M C16Q C4Y 119.7(2) . . ?
C15P C16Q C4Y 120.1(2) . . ?
C7 C14R C15P 118.9(2) . . ?
C7 C14R C13T 106.0(2) . . ?
C15P C14R C13T 134.7(2) . . ?
C51H C46S O1 124.0(2) . . ?
C51H C46S C47 124.7(2) . . ?
O1 C46S C47 111.2(2) . . ?
C12 C13T C8 117.0(2) . . ?
C12 C13T C14R 137.5(2) . . ?
C8 C13T C14R 105.5(2) . . ?
C19Z C18U C17M 120.3(2) . . ?
C19Z C18U C22 104.8(2) . . ?
C17M C18U C22 133.5(2) . . ?
C55H C53V H53A 109.5 . . ?
C55H C53V H53B 109.5 . . ?
H53A C53V H53B 109.5 . . ?
C55H C53V H53C 109.5 . . ?
H53A C53V H53C 109.5 . . ?
H53B C53V H53C 109.5 . . ?
C31C C30W C29O 116.2(2) . . ?
C31C C30W H30W 121.9 . . ?
C29O C30W H30W 121.9 . . ?
C55H C54X H54A 109.5 . . ?
C55H C54X H54B 109.5 . . ?
H54A C54X H54B 109.5 . . ?
C55H C54X H54C 109.5 . . ?
H54A C54X H54C 109.5 . . ?
H54B C54X H54C 109.5 . . ?
C5 C4Y C3 117.5(2) . . ?
C5 C4Y C16Q 121.9(2) . . ?
C3 C4Y C16Q 120.6(2) . . ?
C18U C19Z O4 113.0(2) . . ?
C18U C19Z C5 124.5(2) . . ?
O4 C19Z C5 122.1(2) . . ?
C48B C47 C46S 117.4(2) . . ?
C48B C47 C43D 137.1(2) . . ?
C46S C47 C43D 105.4(2) . . ?
C2 C3 C7 124.1(2) . . ?
C2 C3 C4Y 120.0(3) . . ?
C7 C3 C4Y 115.8(2) . . ?
C55H C52 H52A 109.5 . . ?
C55H C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C55H C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C14R C7 O3 112.3(2) . . ?
C14R C7 C3 125.9(2) . . ?
O3 C7 C3 121.6(2) . . ?
C6C C5 C4Y 120.7(2) . . ?
C6C C5 C19Z 124.2(3) . . ?
C4Y C5 C19Z 115.0(2) . . ?
C9G C8 O3 124.4(2) . . ?
C9G C8 C13T 125.0(3) . . ?
O3 C8 C13T 110.6(2) . . ?
C23A C22 C21 118.0(3) . . ?
C23A C22 C18U 135.5(2) . . ?
C21 C22 C18U 106.0(2) . . ?
C11D C12 C13T 118.9(2) . . ?
C11D C12 H12 120.5 . . ?
C13T C12 H12 120.5 . . ?
C26F C21 O4 125.2(2) . . ?
C26F C21 C22 124.1(3) . . ?
O4 C21 C22 110.6(2) . . ?
C1E C2 C3 122.5(3) . . ?
C1E C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C24I C23A C22 118.3(2) . . ?
C24I C23A H23A 120.8 . . ?
C22 C23A H23A 120.8 . . ?
C49M C48B C47 119.4(2) . . ?
C49M C48B H48B 120.3 . . ?
C47 C48B H48B 120.3 . . ?
C1E C6C C5 121.3(3) . . ?
C1E C6C H6C 119.3 . . ?
C5 C6C H6C 119.3 . . ?
C12 C11D C10J 121.6(3) . . ?
C12 C11D H11D 119.2 . . ?
C10J C11D H11D 119.2 . . ?
C2 C1E C6C 117.9(2) . . ?
C2 C1E C56L 118.9(3) . . ?
C6C C1E C56L 123.1(3) . . ?
C25K C26F C21 116.6(3) . . ?
C25K C26F H26F 121.7 . . ?
C21 C26F H26F 121.7 . . ?
C8 C9G C10J 116.1(3) . . ?
C8 C9G H9G 121.9 . . ?
C10J C9G H9G 121.9 . . ?
C46S C51H C50N 116.1(3) . . ?
C46S C51H H51H 121.9 . . ?
C50N C51H H51H 121.9 . . ?
C23A C24I C25K 121.6(3) . . ?
C23A C24I H24I 119.2 . . ?
C25K C24I H24I 119.2 . . ?
C9G C10J C11D 121.1(3) . . ?
C9G C10J H10J 119.4 . . ?
C11D C10J H10J 119.4 . . ?
C26F C25K C24I 121.2(3) . . ?
C26F C25K H25K 119.4 . . ?
C24I C25K H25K 119.4 . . ?
C59P C56L C58O 109.3(3) . . ?
C59P C56L C1E 112.3(3) . . ?
C58O C56L C1E 108.6(3) . . ?
C59P C56L C57R 108.4(4) . . ?
C58O C56L C57R 110.6(3) . . ?
C1E C56L C57R 107.6(3) . . ?
C48B C49M C50N 120.9(3) . . ?
C48B C49M H49M 119.5 . . ?
C50N C49M H49M 119.5 . . ?
C51H C50N C49M 121.5(3) . . ?
C51H C50N H50N 119.3 . . ?
C49M C50N H50N 119.3 . . ?
C56L C58O H58A 109.5 . . ?
C56L C58O H58B 109.5 . . ?
H58A C58O H58B 109.5 . . ?
C56L C58O H58C 109.5 . . ?
H58A C58O H58C 109.5 . . ?
H58B C58O H58C 109.5 . . ?
C56L C59P H59A 109.5 . . ?
C56L C59P H59B 109.5 . . ?
H59A C59P H59B 109.5 . . ?
C56L C59P H59C 109.5 . . ?
H59A C59P H59C 109.5 . . ?
H59B C59P H59C 109.5 . . ?
C56L C57R H57A 109.5 . . ?
C56L C57R H57B 109.5 . . ?
H57A C57R H57B 109.5 . . ?
C56L C57R H57C 109.5 . . ?
H57A C57R H57C 109.5 . . ?
H57B C57R H57C 109.5 . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.060



