# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_TpMe-2
_database_code_depnum_ccdc_archive 'CCDC 1578414'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;

#==============================================================================
# start Validation Reply Form 
_vrf_PLAT029_TpMe-2              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.890 Note  
RESPONSE: This problem is provided by the following two aspects:
(1) Diffraction peaks became ambiguous in the wider angle region 
because the solvent molecules contained in the crystals are highly disordered 
to make contrast of electron density ambiguous. 
(2) Diffraction peaks was corrected by DENZO imageprocessing package with 
synchrotron radiation, because X-ray intensity generated by a common lab machine 
is not enough to obtain diffraction data. 
However, the experimental unit we used can enable rotation around the spindle axis only, 
which particularly affects a triclinic crystal such as P-1 crsytal.
;
# end Validation Reply Form
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C72 H60 O12'
_chemical_formula_moiety         'C72 H60 O12'
_chemical_formula_weight         1117.26
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.2528(3)
_cell_length_b                   16.2730(4)
_cell_length_c                   18.7976(4)
_cell_angle_alpha                100.6586(8)
_cell_angle_beta                 93.1880(8)
_cell_angle_gamma                98.3918(14)
_cell_volume                     3927.09(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20624
_cell_measurement_theta_min      2.064
_cell_measurement_theta_max      26.499
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_measurement_device_type  'CCD (MX225HE Rayonix), BL38B1 SPring-8'
_diffrn_reflns_number            20624
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_full        26.499
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10145
_reflns_number_gt                8503
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.1263
_refine_ls_wR_factor_ref         0.4165
_refine_ls_wR_factor_gt          0.4032
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10145
_refine_ls_number_parameters     769
_refine_ls_goodness_of_fit_ref   1.957
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.1959(4) 0.5778(3) -0.0088(2) 0.1402(17) Uani 1 1 d . . . . .
H73A H 0.1737 0.5775 -0.0505 0.168 Uiso 1 1 calc R U . . .
O2 O 0.2733(4) 0.4797(3) -0.06569(19) 0.1472(18) Uani 1 1 d . . . . .
O3 O 0.4715(3) 0.1457(2) -0.04738(15) 0.1064(11) Uani 1 1 d . . . . .
O4 O 0.5883(3) 0.0973(2) 0.01613(16) 0.1050(11) Uani 1 1 d . . . . .
H74A H 0.5761 0.0573 -0.0184 0.126 Uiso 1 1 calc R U . . .
O5 O 1.1312(3) 0.1576(3) 0.4271(2) 0.1319(15) Uani 1 1 d . . . . .
O6 O 1.0833(5) 0.1503(4) 0.5333(3) 0.191(3) Uani 1 1 d . . . . .
H75A H 1.1327 0.1255 0.5349 0.229 Uiso 1 1 calc R U . . .
O7 O 1.1589(4) 0.4659(4) 0.8069(2) 0.1543(19) Uani 1 1 d . . . . .
H76A H 1.1919 0.4718 0.8462 0.185 Uiso 1 1 calc R U . . .
O8 O 1.0888(3) 0.5670(3) 0.86640(19) 0.1269(14) Uani 1 1 d . . . . .
O9 O 0.5913(3) 0.9815(2) 0.89752(16) 0.1108(12) Uani 1 1 d . . . . .
O10 O 0.4677(3) 1.0256(2) 0.83686(17) 0.1062(12) Uani 1 1 d . . . . .
H77A H 0.4706 1.0599 0.8751 0.127 Uiso 1 1 calc R U . . .
O11 O 0.2035(5) 1.0393(4) 0.5430(3) 0.175(2) Uani 1 1 d . . . . .
O12 O 0.2482(4) 1.0364(3) 0.4344(2) 0.1479(18) Uani 1 1 d . . . . .
H78A H 0.2182 1.0775 0.4395 0.177 Uiso 1 1 calc R U . . .
C1 C 0.4715(3) 0.4896(2) 0.25522(18) 0.0723(11) Uani 1 1 d . . . . .
C2 C 0.5340(3) 0.4262(2) 0.25324(16) 0.0676(10) Uani 1 1 d . . . . .
C3 C 0.5955(3) 0.4258(2) 0.31487(17) 0.0647(9) Uani 1 1 d . . . . .
H3 H 0.6365 0.3839 0.3134 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5991(3) 0.4852(2) 0.37921(16) 0.0620(9) Uani 1 1 d . . . . .
C5 C 0.6660(3) 0.4827(2) 0.44337(16) 0.0632(9) Uani 1 1 d . . . . .
C6 C 0.7398(3) 0.4291(2) 0.44065(17) 0.0653(9) Uani 1 1 d . . . . .
H6 H 0.7435 0.3924 0.3969 0.078 Uiso 1 1 calc R U . . .
C7 C 0.8072(3) 0.4269(2) 0.49846(17) 0.0641(9) Uani 1 1 d . . . . .
C8 C 0.8016(3) 0.4844(2) 0.56448(17) 0.0670(10) Uani 1 1 d . . . . .
C9 C 0.7313(3) 0.5383(2) 0.56767(17) 0.0663(10) Uani 1 1 d . . . . .
H9 H 0.7291 0.5757 0.6112 0.080 Uiso 1 1 calc R U . . .
C10 C 0.6624(3) 0.5404(2) 0.50886(16) 0.0649(9) Uani 1 1 d . . . . .
C11 C 0.5943(3) 0.6043(2) 0.51271(17) 0.0645(9) Uani 1 1 d . . . . .
C12 C 0.5894(3) 0.6632(2) 0.57591(17) 0.0660(9) Uani 1 1 d . . . . .
H12 H 0.6270 0.6587 0.6179 0.079 Uiso 1 1 calc R U . . .
C13 C 0.5322(3) 0.7277(2) 0.57969(17) 0.0682(10) Uani 1 1 d . . . . .
C14 C 0.4746(3) 0.7364(2) 0.51575(17) 0.0687(10) Uani 1 1 d . . . . .
C15 C 0.4776(3) 0.6751(2) 0.45282(17) 0.0682(10) Uani 1 1 d . . . . .
H15 H 0.4391 0.6787 0.4109 0.082 Uiso 1 1 calc R U . . .
C16 C 0.5345(3) 0.6097(2) 0.44965(16) 0.0636(9) Uani 1 1 d . . . . .
C17 C 0.5348(3) 0.5469(2) 0.38213(17) 0.0648(9) Uani 1 1 d . . . . .
C18 C 0.4722(3) 0.5474(2) 0.32013(17) 0.0712(10) Uani 1 1 d . . . . .
H18 H 0.4291 0.5879 0.3221 0.085 Uiso 1 1 calc R U . . .
C19 C 0.4119(4) 0.5012(3) 0.18877(19) 0.0826(13) Uani 1 1 d . . . . .
C20 C 0.3115(4) 0.4788(4) 0.1769(3) 0.1044(16) Uani 1 1 d . . . . .
H20 H 0.2751 0.4561 0.2115 0.125 Uiso 1 1 calc R U . . .
C21 C 0.2586(4) 0.4887(4) 0.1123(3) 0.1159(19) Uani 1 1 d . . . . .
C22 C 0.3099(4) 0.5209(3) 0.0623(2) 0.0970(15) Uani 1 1 d . . . . .
C23 C 0.4154(4) 0.5523(4) 0.0743(3) 0.1098(17) Uani 1 1 d . . . . .
C24 C 0.4640(4) 0.5400(4) 0.1375(2) 0.1027(15) Uani 1 1 d . . . . .
H24 H 0.5342 0.5581 0.1465 0.123 Uiso 1 1 calc R U . . .
C25 C 0.1443(6) 0.4553(11) 0.1005(6) 0.238(7) Uani 1 1 d . . . . .
H25A H 0.1070 0.5021 0.1062 0.286 Uiso 1 1 calc R U . . .
H25B H 0.1256 0.4209 0.1355 0.286 Uiso 1 1 calc R U . . .
H25C H 0.1284 0.4219 0.0524 0.286 Uiso 1 1 calc R U . . .
C26 C 0.4717(6) 0.6031(6) 0.0246(4) 0.146(3) Uani 1 1 d . . . . .
H26A H 0.4647 0.6616 0.0388 0.175 Uiso 1 1 calc R U . . .
H26B H 0.4432 0.5822 -0.0246 0.175 Uiso 1 1 calc R U . . .
H26C H 0.5429 0.5977 0.0282 0.175 Uiso 1 1 calc R U . . .
C27 C 0.2564(4) 0.5263(4) -0.0098(3) 0.1069(17) Uani 1 1 d . . . . .
C28 C 0.5331(3) 0.3575(2) 0.18817(17) 0.0712(10) Uani 1 1 d . . . . .
C29 C 0.4419(3) 0.3100(3) 0.15471(19) 0.0782(11) Uani 1 1 d . . . . .
H29 H 0.3809 0.3228 0.1727 0.094 Uiso 1 1 calc R U . . .
C30 C 0.4373(3) 0.2440(3) 0.0955(2) 0.0798(12) Uani 1 1 d . . . . .
C31 C 0.5306(3) 0.2227(3) 0.07203(19) 0.0780(11) Uani 1 1 d . . . . .
C32 C 0.6239(3) 0.2689(2) 0.10447(18) 0.0742(11) Uani 1 1 d . . . . .
C33 C 0.6224(3) 0.3367(2) 0.16167(18) 0.0731(10) Uani 1 1 d . . . . .
H33 H 0.6842 0.3690 0.1827 0.088 Uiso 1 1 calc R U . . .
C34 C 0.3358(4) 0.1991(4) 0.0608(3) 0.118(2) Uani 1 1 d . . . . .
H34A H 0.3286 0.2066 0.0114 0.141 Uiso 1 1 calc R U . . .
H34B H 0.2827 0.2218 0.0869 0.141 Uiso 1 1 calc R U . . .
H34C H 0.3307 0.1398 0.0616 0.141 Uiso 1 1 calc R U . . .
C35 C 0.7258(3) 0.2490(3) 0.0792(2) 0.0930(14) Uani 1 1 d . . . . .
H35A H 0.7802 0.2901 0.1065 0.112 Uiso 1 1 calc R U . . .
H35B H 0.7274 0.2508 0.0285 0.112 Uiso 1 1 calc R U . . .
H35C H 0.7344 0.1935 0.0865 0.112 Uiso 1 1 calc R U . . .
C36 C 0.5283(3) 0.1511(3) 0.0091(2) 0.0853(13) Uani 1 1 d . . . . .
C37 C 0.8827(3) 0.3669(2) 0.48862(17) 0.0676(9) Uani 1 1 d . . . . .
C38 C 0.8538(3) 0.2874(2) 0.44444(18) 0.0723(10) Uani 1 1 d . . . . .
H38 H 0.7886 0.2742 0.4202 0.087 Uiso 1 1 calc R U . . .
C39 C 0.9182(3) 0.2271(3) 0.4350(2) 0.0820(12) Uani 1 1 d . . . . .
C40 C 1.0138(3) 0.2460(3) 0.4748(2) 0.0782(11) Uani 1 1 d . . . . .
C41 C 1.0448(3) 0.3246(3) 0.5198(2) 0.0773(11) Uani 1 1 d . . . . .
C42 C 0.9810(3) 0.3850(2) 0.52395(19) 0.0712(10) Uani 1 1 d . . . . .
H42 H 1.0042 0.4391 0.5510 0.085 Uiso 1 1 calc R U . . .
C43 C 0.8817(4) 0.1420(3) 0.3853(3) 0.1033(16) Uani 1 1 d . . . . .
H43A H 0.8084 0.1297 0.3825 0.124 Uiso 1 1 calc R U . . .
H43B H 0.9102 0.0987 0.4043 0.124 Uiso 1 1 calc R U . . .
H43C H 0.9035 0.1437 0.3377 0.124 Uiso 1 1 calc R U . . .
C44 C 1.1456(3) 0.3463(3) 0.5675(3) 0.1015(15) Uani 1 1 d . . . . .
H44A H 1.2004 0.3318 0.5387 0.122 Uiso 1 1 calc R U . . .
H44B H 1.1417 0.3149 0.6060 0.122 Uiso 1 1 calc R U . . .
H44C H 1.1583 0.4058 0.5878 0.122 Uiso 1 1 calc R U . . .
C45 C 1.0788(4) 0.1788(3) 0.4737(2) 0.0861(12) Uani 1 1 d . . . . .
C46 C 0.8733(3) 0.4921(2) 0.63133(17) 0.0704(10) Uani 1 1 d . . . . .
C47 C 0.9453(3) 0.5631(3) 0.65374(18) 0.0759(11) Uani 1 1 d . . . . .
H47 H 0.9460 0.6074 0.6286 0.091 Uiso 1 1 calc R U . . .
C48 C 1.0175(3) 0.5719(3) 0.7125(2) 0.0790(11) Uani 1 1 d . . . . .
C49 C 1.0145(4) 0.5032(3) 0.7486(2) 0.0901(13) Uani 1 1 d . . . . .
C50 C 0.9434(4) 0.4308(3) 0.7262(2) 0.0976(15) Uani 1 1 d . . . . .
C51 C 0.8728(4) 0.4258(3) 0.6682(2) 0.0851(12) Uani 1 1 d . . . . .
H51 H 0.8242 0.3773 0.6537 0.102 Uiso 1 1 calc R U . . .
C52 C 1.0937(4) 0.6512(3) 0.7341(3) 0.0999(14) Uani 1 1 d . . . . .
H52A H 1.0874 0.6765 0.7837 0.120 Uiso 1 1 calc R U . . .
H52B H 1.0810 0.6901 0.7033 0.120 Uiso 1 1 calc R U . . .
H52C H 1.1615 0.6379 0.7293 0.120 Uiso 1 1 calc R U . . .
C53 C 0.9431(7) 0.3549(4) 0.7640(4) 0.163(4) Uani 1 1 d . . . . .
H53A H 0.9362 0.3727 0.8149 0.196 Uiso 1 1 calc R U . . .
H53B H 1.0061 0.3330 0.7578 0.196 Uiso 1 1 calc R U . . .
H53C H 0.8867 0.3116 0.7431 0.196 Uiso 1 1 calc R U . . .
C54 C 1.0902(4) 0.5128(3) 0.8133(3) 0.0998(15) Uani 1 1 d . . . . .
C55 C 0.5311(3) 0.7861(2) 0.65095(17) 0.0680(10) Uani 1 1 d . . . . .
C56 C 0.6223(3) 0.8340(2) 0.6852(2) 0.0762(11) Uani 1 1 d . . . . .
H56 H 0.6834 0.8266 0.6646 0.091 Uiso 1 1 calc R U . . .
C57 C 0.6245(3) 0.8921(3) 0.7488(2) 0.0816(12) Uani 1 1 d . . . . .
C58 C 0.5314(3) 0.9066(3) 0.7774(2) 0.0788(11) Uani 1 1 d . . . . .
C59 C 0.4394(3) 0.8590(2) 0.74453(18) 0.0711(10) Uani 1 1 d . . . . .
C60 C 0.4416(3) 0.7993(2) 0.68161(18) 0.0681(10) Uani 1 1 d . . . . .
H60 H 0.3803 0.7672 0.6594 0.082 Uiso 1 1 calc R U . . .
C61 C 0.7277(4) 0.9406(4) 0.7827(3) 0.123(2) Uani 1 1 d . . . . .
H61A H 0.7473 0.9194 0.8249 0.147 Uiso 1 1 calc R U . . .
H61B H 0.7230 0.9996 0.7964 0.147 Uiso 1 1 calc R U . . .
H61C H 0.7780 0.9333 0.7482 0.147 Uiso 1 1 calc R U . . .
C62 C 0.3377(3) 0.8693(3) 0.7736(2) 0.0854(12) Uani 1 1 d . . . . .
H62A H 0.3443 0.8756 0.8255 0.102 Uiso 1 1 calc R U . . .
H62B H 0.2883 0.8202 0.7530 0.102 Uiso 1 1 calc R U . . .
H62C H 0.3156 0.9187 0.7608 0.102 Uiso 1 1 calc R U . . .
C63 C 0.5316(3) 0.9749(3) 0.8427(2) 0.0854(12) Uani 1 1 d . . . . .
C64 C 0.4180(3) 0.8078(2) 0.51058(18) 0.0714(10) Uani 1 1 d . . . . .
C65 C 0.4494(3) 0.8896(2) 0.54944(19) 0.0751(10) Uani 1 1 d . . . . .
H65 H 0.5097 0.9008 0.5798 0.090 Uiso 1 1 calc R U . . .
C66 C 0.3963(3) 0.9545(3) 0.5454(2) 0.0805(11) Uani 1 1 d . . . . .
C67 C 0.3076(4) 0.9389(3) 0.4971(2) 0.0821(12) Uani 1 1 d . . . . .
C68 C 0.2728(3) 0.8571(3) 0.4556(2) 0.0848(12) Uani 1 1 d . . . . .
C69 C 0.3289(3) 0.7930(3) 0.4635(2) 0.0783(11) Uani 1 1 d . . . . .
H69 H 0.3065 0.7387 0.4368 0.094 Uiso 1 1 calc R U . . .
C70 C 0.4330(4) 1.0409(3) 0.5935(3) 0.0944(13) Uani 1 1 d . . . . .
H70A H 0.4124 1.0841 0.5701 0.113 Uiso 1 1 calc R U . . .
H70B H 0.5063 1.0498 0.6017 0.113 Uiso 1 1 calc R U . . .
H70C H 0.4035 1.0433 0.6392 0.113 Uiso 1 1 calc R U . . .
C71 C 0.1770(4) 0.8365(3) 0.4046(3) 0.1109(18) Uani 1 1 d . . . . .
H71A H 0.1899 0.8585 0.3614 0.133 Uiso 1 1 calc R U . . .
H71B H 0.1232 0.8616 0.4279 0.133 Uiso 1 1 calc R U . . .
H71C H 0.1569 0.7761 0.3919 0.133 Uiso 1 1 calc R U . . .
C72 C 0.2486(4) 1.0077(3) 0.4909(2) 0.0922(13) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       HKL2000
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C27 1.241(6) . ?
O1 H73A 0.8200 . ?
O2 C27 1.229(6) . ?
O3 C36 1.248(5) . ?
O4 C36 1.285(5) . ?
O4 H74A 0.8200 . ?
O5 C45 1.181(6) . ?
O6 C45 1.291(6) . ?
O6 H75A 0.8200 . ?
O7 C54 1.266(7) . ?
O7 H76A 0.8200 . ?
O8 C54 1.207(6) . ?
O9 C63 1.242(5) . ?
O10 C63 1.278(5) . ?
O10 H77A 0.8200 . ?
O11 C72 1.244(6) . ?
O12 C72 1.238(6) . ?
O12 H78A 0.8200 . ?
C1 C18 1.395(4) . ?
C1 C2 1.410(5) . ?
C1 C19 1.497(5) . ?
C2 C3 1.381(4) . ?
C2 C28 1.495(4) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9300 . ?
C4 C17 1.404(5) . ?
C4 C5 1.468(4) . ?
C5 C6 1.399(5) . ?
C5 C10 1.412(4) . ?
C6 C7 1.377(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.421(4) . ?
C7 C37 1.492(5) . ?
C8 C9 1.366(5) . ?
C8 C46 1.508(4) . ?
C9 C10 1.403(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.466(5) . ?
C11 C12 1.393(4) . ?
C11 C16 1.413(4) . ?
C12 C13 1.376(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.427(5) . ?
C13 C55 1.494(4) . ?
C14 C15 1.405(4) . ?
C14 C64 1.488(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.476(4) . ?
C17 C18 1.395(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.322(7) . ?
C19 C24 1.406(8) . ?
C20 C21 1.414(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.331(9) . ?
C21 C25 1.521(10) . ?
C22 C23 1.408(8) . ?
C22 C27 1.517(6) . ?
C23 C24 1.379(6) . ?
C23 C26 1.515(9) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 C33 1.373(6) . ?
C28 C29 1.384(5) . ?
C29 C30 1.388(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.405(6) . ?
C30 C34 1.486(6) . ?
C31 C32 1.393(5) . ?
C31 C36 1.495(5) . ?
C32 C33 1.394(5) . ?
C32 C35 1.515(6) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 C38 1.390(5) . ?
C37 C42 1.395(5) . ?
C38 C39 1.385(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.398(6) . ?
C39 C43 1.517(6) . ?
C40 C41 1.388(6) . ?
C40 C45 1.486(5) . ?
C41 C42 1.382(5) . ?
C41 C44 1.525(5) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 C47 1.369(6) . ?
C46 C51 1.386(6) . ?
C47 C48 1.393(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.408(7) . ?
C48 C52 1.493(6) . ?
C49 C50 1.379(7) . ?
C49 C54 1.503(6) . ?
C50 C51 1.378(6) . ?
C50 C53 1.535(8) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 C60 1.375(5) . ?
C55 C56 1.392(5) . ?
C56 C57 1.375(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.408(6) . ?
C57 C61 1.516(6) . ?
C58 C59 1.390(5) . ?
C58 C63 1.496(5) . ?
C59 C60 1.389(4) . ?
C59 C62 1.502(6) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 C65 1.387(5) . ?
C64 C69 1.399(5) . ?
C65 C66 1.362(5) . ?
C65 H65 0.9300 . ?
C66 C67 1.408(6) . ?
C66 C70 1.521(6) . ?
C67 C68 1.411(6) . ?
C67 C72 1.474(6) . ?
C68 C69 1.391(5) . ?
C68 C71 1.504(6) . ?
C69 H69 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?

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
C27 O1 H73A 109.5 . . ?
C36 O4 H74A 109.5 . . ?
C45 O6 H75A 109.5 . . ?
C54 O7 H76A 109.5 . . ?
C63 O10 H77A 109.5 . . ?
C72 O12 H78A 109.5 . . ?
C18 C1 C2 118.5(3) . . ?
C18 C1 C19 119.1(3) . . ?
C2 C1 C19 122.2(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C28 118.7(3) . . ?
C1 C2 C28 122.7(3) . . ?
C2 C3 C4 123.2(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C17 118.4(3) . . ?
C3 C4 C5 121.4(3) . . ?
C17 C4 C5 120.2(3) . . ?
C6 C5 C10 118.1(3) . . ?
C6 C5 C4 122.1(3) . . ?
C10 C5 C4 119.6(3) . . ?
C7 C6 C5 124.3(3) . . ?
C7 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C6 C7 C8 117.0(3) . . ?
C6 C7 C37 119.2(3) . . ?
C8 C7 C37 123.7(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 C46 117.4(3) . . ?
C7 C8 C46 123.1(3) . . ?
C8 C9 C10 123.6(3) . . ?
C8 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C9 C10 C5 117.5(3) . . ?
C9 C10 C11 121.8(3) . . ?
C5 C10 C11 120.6(3) . . ?
C12 C11 C16 117.9(3) . . ?
C12 C11 C10 122.4(3) . . ?
C16 C11 C10 119.6(3) . . ?
C13 C12 C11 123.7(3) . . ?
C13 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 C55 118.9(3) . . ?
C14 C13 C55 121.9(3) . . ?
C15 C14 C13 116.7(3) . . ?
C15 C14 C64 118.6(3) . . ?
C13 C14 C64 124.6(3) . . ?
C16 C15 C14 123.7(3) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C15 C16 C11 118.7(3) . . ?
C15 C16 C17 121.6(3) . . ?
C11 C16 C17 119.7(3) . . ?
C18 C17 C4 118.6(3) . . ?
C18 C17 C16 121.2(3) . . ?
C4 C17 C16 120.2(3) . . ?
C17 C18 C1 122.7(3) . . ?
C17 C18 H18 118.7 . . ?
C1 C18 H18 118.7 . . ?
C20 C19 C24 118.1(4) . . ?
C20 C19 C1 123.0(5) . . ?
C24 C19 C1 118.9(4) . . ?
C19 C20 C21 121.2(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 C25 122.2(5) . . ?
C20 C21 C25 117.7(6) . . ?
C21 C22 C23 121.5(4) . . ?
C21 C22 C27 121.2(5) . . ?
C23 C22 C27 117.3(5) . . ?
C24 C23 C22 116.1(5) . . ?
C24 C23 C26 121.2(5) . . ?
C22 C23 C26 122.5(5) . . ?
C23 C24 C19 122.8(5) . . ?
C23 C24 H24 118.6 . . ?
C19 C24 H24 118.6 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 O1 123.0(4) . . ?
O2 C27 C22 119.6(5) . . ?
O1 C27 C22 117.4(4) . . ?
C33 C28 C29 117.8(3) . . ?
C33 C28 C2 121.3(3) . . ?
C29 C28 C2 120.9(3) . . ?
C28 C29 C30 123.0(4) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C31 117.3(3) . . ?
C29 C30 C34 119.3(4) . . ?
C31 C30 C34 123.3(3) . . ?
C32 C31 C30 121.3(3) . . ?
C32 C31 C36 120.1(3) . . ?
C30 C31 C36 118.6(3) . . ?
C31 C32 C33 118.1(3) . . ?
C31 C32 C35 122.6(3) . . ?
C33 C32 C35 119.3(3) . . ?
C28 C33 C32 122.4(4) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 O4 122.6(3) . . ?
O3 C36 C31 120.8(4) . . ?
O4 C36 C31 116.6(3) . . ?
C38 C37 C42 117.4(3) . . ?
C38 C37 C7 119.4(3) . . ?
C42 C37 C7 123.2(3) . . ?
C39 C38 C37 122.6(3) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C40 118.2(3) . . ?
C38 C39 C43 119.6(4) . . ?
C40 C39 C43 122.1(3) . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 C45 119.7(3) . . ?
C39 C40 C45 119.5(4) . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 C44 118.1(3) . . ?
C40 C41 C44 122.5(3) . . ?
C41 C42 C37 121.6(3) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C45 O6 120.6(4) . . ?
O5 C45 C40 125.2(4) . . ?
O6 C45 C40 113.8(4) . . ?
C47 C46 C51 118.6(3) . . ?
C47 C46 C8 120.2(4) . . ?
C51 C46 C8 121.0(3) . . ?
C46 C47 C48 122.8(4) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 H47 118.6 . . ?
C47 C48 C49 116.8(4) . . ?
C47 C48 C52 120.0(4) . . ?
C49 C48 C52 123.2(3) . . ?
C50 C49 C48 121.1(3) . . ?
C50 C49 C54 121.5(4) . . ?
C48 C49 C54 117.3(4) . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 C53 119.5(5) . . ?
C49 C50 C53 120.8(4) . . ?
C50 C51 C46 120.9(4) . . ?
C50 C51 H51 119.5 . . ?
C46 C51 H51 119.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O8 C54 O7 122.4(4) . . ?
O8 C54 C49 120.6(5) . . ?
O7 C54 C49 116.9(4) . . ?
C60 C55 C56 118.1(3) . . ?
C60 C55 C13 122.1(3) . . ?
C56 C55 C13 119.6(3) . . ?
C57 C56 C55 121.7(4) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C58 118.9(3) . . ?
C56 C57 C61 118.0(4) . . ?
C58 C57 C61 123.1(3) . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 C63 120.0(4) . . ?
C57 C58 C63 119.6(4) . . ?
C60 C59 C58 118.4(3) . . ?
C60 C59 C62 118.4(3) . . ?
C58 C59 C62 123.2(3) . . ?
C55 C60 C59 122.4(3) . . ?
C55 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O9 C63 O10 123.6(3) . . ?
O9 C63 C58 121.4(4) . . ?
O10 C63 C58 115.1(3) . . ?
C65 C64 C69 117.5(3) . . ?
C65 C64 C14 123.5(3) . . ?
C69 C64 C14 119.0(3) . . ?
C66 C65 C64 123.2(4) . . ?
C66 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
C65 C66 C67 118.6(3) . . ?
C65 C66 C70 119.6(4) . . ?
C67 C66 C70 121.8(3) . . ?
C66 C67 C68 120.6(3) . . ?
C66 C67 C72 120.0(4) . . ?
C68 C67 C72 119.4(4) . . ?
C69 C68 C67 118.1(3) . . ?
C69 C68 C71 119.2(4) . . ?
C67 C68 C71 122.7(3) . . ?
C68 C69 C64 122.0(3) . . ?
C68 C69 H69 119.0 . . ?
C64 C69 H69 119.0 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O12 C72 O11 120.2(4) . . ?
O12 C72 C67 119.1(4) . . ?
O11 C72 C67 120.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 C3 -2.1(6) . . . . ?
C19 C1 C2 C3 172.6(4) . . . . ?
C18 C1 C2 C28 175.4(4) . . . . ?
C19 C1 C2 C28 -9.9(7) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C28 C2 C3 C4 -177.6(4) . . . . ?
C2 C3 C4 C17 1.9(6) . . . . ?
C2 C3 C4 C5 -179.7(4) . . . . ?
C3 C4 C5 C6 9.3(6) . . . . ?
C17 C4 C5 C6 -172.3(4) . . . . ?
C3 C4 C5 C10 -175.8(4) . . . . ?
C17 C4 C5 C10 2.6(6) . . . . ?
C10 C5 C6 C7 2.1(6) . . . . ?
C4 C5 C6 C7 177.1(4) . . . . ?
C5 C6 C7 C8 -1.0(6) . . . . ?
C5 C6 C7 C37 -179.9(4) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C37 C7 C8 C9 178.5(4) . . . . ?
C6 C7 C8 C46 -177.2(4) . . . . ?
C37 C7 C8 C46 1.6(6) . . . . ?
C7 C8 C9 C10 0.5(6) . . . . ?
C46 C8 C9 C10 177.6(4) . . . . ?
C8 C9 C10 C5 0.6(6) . . . . ?
C8 C9 C10 C11 -174.6(4) . . . . ?
C6 C5 C10 C9 -1.8(6) . . . . ?
C4 C5 C10 C9 -177.0(4) . . . . ?
C6 C5 C10 C11 173.5(4) . . . . ?
C4 C5 C10 C11 -1.7(6) . . . . ?
C9 C10 C11 C12 -3.9(6) . . . . ?
C5 C10 C11 C12 -179.0(4) . . . . ?
C9 C10 C11 C16 173.0(4) . . . . ?
C5 C10 C11 C16 -2.1(6) . . . . ?
C16 C11 C12 C13 -2.0(6) . . . . ?
C10 C11 C12 C13 175.0(4) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C11 C12 C13 C55 178.7(4) . . . . ?
C12 C13 C14 C15 2.4(6) . . . . ?
C55 C13 C14 C15 -176.9(4) . . . . ?
C12 C13 C14 C64 -173.7(4) . . . . ?
C55 C13 C14 C64 6.9(7) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C64 C14 C15 C16 174.6(4) . . . . ?
C14 C15 C16 C11 -0.8(6) . . . . ?
C14 C15 C16 C17 179.9(4) . . . . ?
C12 C11 C16 C15 2.6(6) . . . . ?
C10 C11 C16 C15 -174.4(4) . . . . ?
C12 C11 C16 C17 -178.0(4) . . . . ?
C10 C11 C16 C17 4.9(6) . . . . ?
C3 C4 C17 C18 -1.5(6) . . . . ?
C5 C4 C17 C18 180.0(4) . . . . ?
C3 C4 C17 C16 178.6(4) . . . . ?
C5 C4 C17 C16 0.2(6) . . . . ?
C15 C16 C17 C18 -4.5(6) . . . . ?
C11 C16 C17 C18 176.2(4) . . . . ?
C15 C16 C17 C4 175.3(4) . . . . ?
C11 C16 C17 C4 -4.0(6) . . . . ?
C4 C17 C18 C1 -0.6(7) . . . . ?
C16 C17 C18 C1 179.2(4) . . . . ?
C2 C1 C18 C17 2.5(7) . . . . ?
C19 C1 C18 C17 -172.4(4) . . . . ?
C18 C1 C19 C20 -79.1(6) . . . . ?
C2 C1 C19 C20 106.2(5) . . . . ?
C18 C1 C19 C24 98.9(5) . . . . ?
C2 C1 C19 C24 -75.8(6) . . . . ?
C24 C19 C20 C21 3.8(7) . . . . ?
C1 C19 C20 C21 -178.2(5) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C19 C20 C21 C25 175.6(9) . . . . ?
C20 C21 C22 C23 -5.3(9) . . . . ?
C25 C21 C22 C23 179.4(9) . . . . ?
C20 C21 C22 C27 175.4(5) . . . . ?
C25 C21 C22 C27 0.1(11) . . . . ?
C21 C22 C23 C24 6.2(8) . . . . ?
C27 C22 C23 C24 -174.5(5) . . . . ?
C21 C22 C23 C26 -168.9(6) . . . . ?
C27 C22 C23 C26 10.4(8) . . . . ?
C22 C23 C24 C19 -2.2(8) . . . . ?
C26 C23 C24 C19 173.0(6) . . . . ?
C20 C19 C24 C23 -2.7(7) . . . . ?
C1 C19 C24 C23 179.2(5) . . . . ?
C21 C22 C27 O2 -109.4(7) . . . . ?
C23 C22 C27 O2 71.3(8) . . . . ?
C21 C22 C27 O1 69.8(8) . . . . ?
C23 C22 C27 O1 -109.5(7) . . . . ?
C3 C2 C28 C33 -49.4(6) . . . . ?
C1 C2 C28 C33 133.1(4) . . . . ?
C3 C2 C28 C29 127.5(4) . . . . ?
C1 C2 C28 C29 -50.0(6) . . . . ?
C33 C28 C29 C30 -1.1(7) . . . . ?
C2 C28 C29 C30 -178.2(4) . . . . ?
C28 C29 C30 C31 3.7(7) . . . . ?
C28 C29 C30 C34 -177.1(5) . . . . ?
C29 C30 C31 C32 -3.4(7) . . . . ?
C34 C30 C31 C32 177.4(5) . . . . ?
C29 C30 C31 C36 179.1(4) . . . . ?
C34 C30 C31 C36 -0.1(7) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
C36 C31 C32 C33 178.2(4) . . . . ?
C30 C31 C32 C35 -178.3(4) . . . . ?
C36 C31 C32 C35 -0.8(7) . . . . ?
C29 C28 C33 C32 -1.8(6) . . . . ?
C2 C28 C33 C32 175.2(4) . . . . ?
C31 C32 C33 C28 2.0(6) . . . . ?
C35 C32 C33 C28 -178.9(4) . . . . ?
C32 C31 C36 O3 -130.7(5) . . . . ?
C30 C31 C36 O3 46.8(7) . . . . ?
C32 C31 C36 O4 48.3(6) . . . . ?
C30 C31 C36 O4 -134.2(5) . . . . ?
C6 C7 C37 C38 -36.4(6) . . . . ?
C8 C7 C37 C38 144.8(4) . . . . ?
C6 C7 C37 C42 146.1(4) . . . . ?
C8 C7 C37 C42 -32.6(6) . . . . ?
C42 C37 C38 C39 0.3(6) . . . . ?
C7 C37 C38 C39 -177.3(4) . . . . ?
C37 C38 C39 C40 3.5(7) . . . . ?
C37 C38 C39 C43 -179.4(5) . . . . ?
C38 C39 C40 C41 -3.0(7) . . . . ?
C43 C39 C40 C41 180.0(5) . . . . ?
C38 C39 C40 C45 171.8(4) . . . . ?
C43 C39 C40 C45 -5.3(7) . . . . ?
C39 C40 C41 C42 -1.3(7) . . . . ?
C45 C40 C41 C42 -176.0(4) . . . . ?
C39 C40 C41 C44 176.4(4) . . . . ?
C45 C40 C41 C44 1.7(7) . . . . ?
C40 C41 C42 C37 5.2(7) . . . . ?
C44 C41 C42 C37 -172.5(4) . . . . ?
C38 C37 C42 C41 -4.7(6) . . . . ?
C7 C37 C42 C41 172.8(4) . . . . ?
C41 C40 C45 O5 -104.4(6) . . . . ?
C39 C40 C45 O5 80.8(7) . . . . ?
C41 C40 C45 O6 68.1(7) . . . . ?
C39 C40 C45 O6 -106.7(6) . . . . ?
C9 C8 C46 C47 -67.2(5) . . . . ?
C7 C8 C46 C47 109.8(4) . . . . ?
C9 C8 C46 C51 117.3(4) . . . . ?
C7 C8 C46 C51 -65.7(6) . . . . ?
C51 C46 C47 C48 -0.6(6) . . . . ?
C8 C46 C47 C48 -176.2(3) . . . . ?
C46 C47 C48 C49 0.6(6) . . . . ?
C46 C47 C48 C52 -179.9(4) . . . . ?
C47 C48 C49 C50 0.2(7) . . . . ?
C52 C48 C49 C50 -179.3(5) . . . . ?
C47 C48 C49 C54 -178.5(4) . . . . ?
C52 C48 C49 C54 2.1(7) . . . . ?
C48 C49 C50 C51 -1.1(8) . . . . ?
C54 C49 C50 C51 177.6(5) . . . . ?
C48 C49 C50 C53 177.8(6) . . . . ?
C54 C49 C50 C53 -3.6(9) . . . . ?
C49 C50 C51 C46 1.1(7) . . . . ?
C53 C50 C51 C46 -177.8(6) . . . . ?
C47 C46 C51 C50 -0.3(6) . . . . ?
C8 C46 C51 C50 175.3(4) . . . . ?
C50 C49 C54 O8 -116.4(6) . . . . ?
C48 C49 C54 O8 62.3(7) . . . . ?
C50 C49 C54 O7 68.6(8) . . . . ?
C48 C49 C54 O7 -112.8(6) . . . . ?
C12 C13 C55 C60 -124.8(4) . . . . ?
C14 C13 C55 C60 54.5(6) . . . . ?
C12 C13 C55 C56 60.3(5) . . . . ?
C14 C13 C55 C56 -120.3(4) . . . . ?
C60 C55 C56 C57 1.3(6) . . . . ?
C13 C55 C56 C57 176.3(4) . . . . ?
C55 C56 C57 C58 -3.6(7) . . . . ?
C55 C56 C57 C61 179.2(5) . . . . ?
C56 C57 C58 C59 4.1(7) . . . . ?
C61 C57 C58 C59 -178.9(5) . . . . ?
C56 C57 C58 C63 -174.6(4) . . . . ?
C61 C57 C58 C63 2.5(8) . . . . ?
C57 C58 C59 C60 -2.2(6) . . . . ?
C63 C58 C59 C60 176.4(4) . . . . ?
C57 C58 C59 C62 178.0(4) . . . . ?
C63 C58 C59 C62 -3.3(7) . . . . ?
C56 C55 C60 C59 0.7(6) . . . . ?
C13 C55 C60 C59 -174.2(4) . . . . ?
C58 C59 C60 C55 -0.2(6) . . . . ?
C62 C59 C60 C55 179.5(4) . . . . ?
C59 C58 C63 O9 133.0(5) . . . . ?
C57 C58 C63 O9 -48.3(7) . . . . ?
C59 C58 C63 O10 -48.1(6) . . . . ?
C57 C58 C63 O10 130.5(5) . . . . ?
C15 C14 C64 C65 -144.0(4) . . . . ?
C13 C14 C64 C65 32.1(6) . . . . ?
C15 C14 C64 C69 35.1(6) . . . . ?
C13 C14 C64 C69 -148.8(4) . . . . ?
C69 C64 C65 C66 2.0(6) . . . . ?
C14 C64 C65 C66 -178.9(4) . . . . ?
C64 C65 C66 C67 -2.9(7) . . . . ?
C64 C65 C66 C70 176.2(4) . . . . ?
C65 C66 C67 C68 2.0(7) . . . . ?
C70 C66 C67 C68 -177.0(4) . . . . ?
C65 C66 C67 C72 -179.6(4) . . . . ?
C70 C66 C67 C72 1.4(7) . . . . ?
C66 C67 C68 C69 -0.4(7) . . . . ?
C72 C67 C68 C69 -178.8(4) . . . . ?
C66 C67 C68 C71 178.4(5) . . . . ?
C72 C67 C68 C71 0.1(7) . . . . ?
C67 C68 C69 C64 -0.5(7) . . . . ?
C71 C68 C69 C64 -179.4(4) . . . . ?
C65 C64 C69 C68 -0.2(7) . . . . ?
C14 C64 C69 C68 -179.4(4) . . . . ?
C66 C67 C72 O12 110.8(6) . . . . ?
C68 C67 C72 O12 -70.8(7) . . . . ?
C66 C67 C72 O11 -66.0(8) . . . . ?
C68 C67 C72 O11 112.4(6) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H73A O8 . . 1_454 2.636(6) 0.820 1.839 163.4 no
O4 H74A O9 . . 1_544 2.646(4) 0.820 1.856 161.3 no
O6 H75A O11 . . 1_645 2.600(10) 0.820 1.821 158.2 no
O7 H76A O2 . . 1_656 2.716(6) 0.820 1.898 176.3 no
O10 H77A O3 . . 1_566 2.635(4) 0.820 1.820 172.4 no
O12 H78A O5 . . 1_465 2.699(8) 0.820 1.900 164.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
hexakis(4-carboxy-3,5-dimethylphenyl)triphenylene
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, methyl benzoate'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_TpMe-3
_database_code_depnum_ccdc_archive 'CCDC 1578415'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C72 H60 O12'
_chemical_formula_moiety         'C72 H60 O12'
_chemical_formula_weight         1117.26
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.5930(5)
_cell_length_b                   15.3214(5)
_cell_length_c                   20.3750(6)
_cell_angle_alpha                102.970(2)
_cell_angle_beta                 102.468(3)
_cell_angle_gamma                97.238(3)
_cell_volume                     4261.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6728
_cell_measurement_theta_min      4.57
_cell_measurement_theta_max      77.13
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       columnar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    0.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332.00
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.5a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  XtaLAB200
_diffrn_reflns_number            40581
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_theta_max         78.057
_diffrn_reflns_theta_min         3.943
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             17192
_reflns_number_gt                8173
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1052
_refine_ls_wR_factor_ref         0.3608
_refine_ls_wR_factor_gt          0.3034
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17192
_refine_ls_number_parameters     769
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.1899(4) 1.0810(3) 0.8831(2) 0.136(2) Uani 1 1 d . . . . .
O2 O 0.0398(3) 1.0563(3) 0.87804(19) 0.1143(15) Uani 1 1 d . . . . .
H73A H 0.0559 1.1014 0.9113 0.137 Uiso 1 1 calc R U . . .
O3 O -0.2979(3) 1.0309(2) 0.59767(15) 0.0833(11) Uani 1 1 d . . . . .
H74A H -0.3376 1.0639 0.5929 0.100 Uiso 1 1 calc R U . . .
O4 O -0.3545(2) 0.9838(2) 0.48354(15) 0.0748(10) Uani 1 1 d . . . . .
O5 O -0.3250(6) 0.5891(8) 0.0428(3) 0.279(6) Uani 1 1 d . . . . .
O6 O -0.2527(4) 0.5039(4) -0.0121(2) 0.1314(18) Uani 1 1 d . . . . .
H75A H -0.2798 0.5240 -0.0436 0.158 Uiso 1 1 calc R U . . .
O7 O 0.0505(3) 0.1817(3) -0.01184(17) 0.1016(13) Uani 1 1 d . . . . .
O8 O 0.2009(3) 0.2450(3) 0.02908(14) 0.0905(12) Uani 1 1 d . . . . .
H76A H 0.2042 0.2152 -0.0089 0.109 Uiso 1 1 calc R U . . .
O9 O 0.5393(3) 0.1115(2) 0.48076(15) 0.0820(11) Uani 1 1 d . . . . .
H77A H 0.5755 0.0752 0.4854 0.098 Uiso 1 1 calc R U . . .
O10 O 0.5919(3) 0.1546(2) 0.59544(16) 0.0815(10) Uani 1 1 d . . . . .
O11 O 0.6604(4) 0.5394(4) 0.8737(2) 0.1285(17) Uani 1 1 d . . . . .
O12 O 0.6664(3) 0.6807(3) 0.86424(19) 0.1093(14) Uani 1 1 d . . . . .
H78A H 0.7116 0.6911 0.8985 0.131 Uiso 1 1 calc R U . . .
C1 C 0.0412(3) 0.7445(2) 0.60669(15) 0.0448(9) Uani 1 1 d . . . . .
C2 C -0.0322(3) 0.7329(2) 0.54614(16) 0.0441(9) Uani 1 1 d . . . . .
C3 C -0.0352(3) 0.6668(2) 0.48682(16) 0.0480(10) Uani 1 1 d . . . . .
H3 H -0.0848 0.6595 0.4476 0.058 Uiso 1 1 calc R U . . .
C4 C 0.0330(3) 0.6100(2) 0.48263(15) 0.0406(8) Uani 1 1 d . . . . .
C5 C 0.0341(3) 0.5475(2) 0.41728(15) 0.0415(8) Uani 1 1 d . . . . .
C6 C -0.0313(3) 0.5420(2) 0.35448(15) 0.0483(10) Uani 1 1 d . . . . .
H6 H -0.0806 0.5748 0.3560 0.058 Uiso 1 1 calc R U . . .
C7 C -0.0271(3) 0.4910(2) 0.29062(15) 0.0477(10) Uani 1 1 d . . . . .
C8 C 0.0471(3) 0.4395(2) 0.28772(15) 0.0423(8) Uani 1 1 d . . . . .
C9 C 0.1109(3) 0.4432(2) 0.35009(15) 0.0437(9) Uani 1 1 d . . . . .
H9 H 0.1592 0.4091 0.3486 0.052 Uiso 1 1 calc R U . . .
C10 C 0.1067(3) 0.4951(2) 0.41522(15) 0.0405(8) Uani 1 1 d . . . . .
C11 C 0.1764(3) 0.4985(2) 0.47953(14) 0.0400(8) Uani 1 1 d . . . . .
C12 C 0.2443(3) 0.4405(2) 0.48114(16) 0.0466(9) Uani 1 1 d . . . . .
H12 H 0.2443 0.3993 0.4399 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3106(3) 0.4423(2) 0.54107(15) 0.0441(9) Uani 1 1 d . . . . .
C14 C 0.3152(3) 0.5081(2) 0.60376(16) 0.0460(9) Uani 1 1 d . . . . .
C15 C 0.2462(3) 0.5629(2) 0.60253(16) 0.0449(9) Uani 1 1 d . . . . .
H15 H 0.2462 0.6038 0.6439 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1769(3) 0.5598(2) 0.54259(15) 0.0415(8) Uani 1 1 d . . . . .
C17 C 0.1043(3) 0.6186(2) 0.54412(15) 0.0412(8) Uani 1 1 d . . . . .
C18 C 0.1073(3) 0.6860(2) 0.60421(16) 0.0452(9) Uani 1 1 d . . . . .
H18 H 0.1553 0.6920 0.6441 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0565(3) 0.8196(2) 0.67077(16) 0.0497(10) Uani 1 1 d . . . . .
C20 C 0.0861(3) 0.8055(2) 0.73584(16) 0.0525(10) Uani 1 1 d . . . . .
H20 H 0.0948 0.7473 0.7390 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1035(3) 0.8743(3) 0.79727(18) 0.0583(11) Uani 1 1 d . . . . .
C22 C 0.0907(3) 0.9613(2) 0.79097(18) 0.0599(11) Uani 1 1 d . . . . .
C23 C 0.0623(4) 0.9790(2) 0.72639(19) 0.0638(12) Uani 1 1 d . . . . .
C24 C 0.0462(3) 0.9076(2) 0.66684(18) 0.0575(11) Uani 1 1 d . . . . .
H24 H 0.0280 0.9190 0.6234 0.069 Uiso 1 1 calc R U . . .
C25 C -0.1073(3) 0.7914(2) 0.54198(17) 0.0490(10) Uani 1 1 d . . . . .
C26 C -0.1633(3) 0.8015(2) 0.58956(17) 0.0504(10) Uani 1 1 d . . . . .
H26 H -0.1580 0.7675 0.6223 0.060 Uiso 1 1 calc R U . . .
C27 C -0.2271(3) 0.8615(2) 0.58892(17) 0.0503(10) Uani 1 1 d . . . . .
C28 C -0.2368(3) 0.9100(2) 0.53799(18) 0.0553(11) Uani 1 1 d . . . . .
C29 C -0.1851(4) 0.8971(3) 0.4878(2) 0.0666(13) Uani 1 1 d . . . . .
C30 C -0.1206(3) 0.8371(3) 0.49053(19) 0.0587(11) Uani 1 1 d . . . . .
H30 H -0.0860 0.8279 0.4570 0.070 Uiso 1 1 calc R U . . .
C31 C -0.0965(3) 0.4991(2) 0.22763(17) 0.0539(10) Uani 1 1 d . . . . .
C32 C -0.1087(4) 0.5847(3) 0.2203(2) 0.0771(15) Uani 1 1 d . . . . .
H32 H -0.0768 0.6356 0.2562 0.092 Uiso 1 1 calc R U . . .
C33 C -0.1676(4) 0.5968(3) 0.1606(2) 0.0863(17) Uani 1 1 d . . . . .
C34 C -0.2124(4) 0.5226(3) 0.1071(2) 0.0722(14) Uani 1 1 d . . . . .
C35 C -0.2027(4) 0.4354(3) 0.11226(19) 0.0671(13) Uani 1 1 d . . . . .
C36 C -0.1464(3) 0.4246(3) 0.17432(18) 0.0558(10) Uani 1 1 d . . . . .
H36 H -0.1427 0.3663 0.1795 0.067 Uiso 1 1 calc R U . . .
C37 C 0.0635(3) 0.3870(2) 0.22160(15) 0.0461(9) Uani 1 1 d . . . . .
C38 C 0.0551(3) 0.4196(3) 0.16302(17) 0.0569(11) Uani 1 1 d . . . . .
H38 H 0.0396 0.4771 0.1650 0.068 Uiso 1 1 calc R U . . .
C39 C 0.0690(3) 0.3693(3) 0.10111(17) 0.0585(11) Uani 1 1 d . . . . .
C40 C 0.0968(3) 0.2849(3) 0.09954(17) 0.0572(11) Uani 1 1 d . . . . .
C41 C 0.1091(3) 0.2515(2) 0.15851(18) 0.0570(11) Uani 1 1 d . . . . .
C42 C 0.0919(3) 0.3026(2) 0.21818(16) 0.0499(10) Uani 1 1 d . . . . .
H42 H 0.0996 0.2802 0.2574 0.060 Uiso 1 1 calc R U . . .
C43 C 0.3728(3) 0.3721(2) 0.54003(17) 0.0510(10) Uani 1 1 d . . . . .
C44 C 0.4275(3) 0.3566(3) 0.4926(2) 0.0610(12) Uani 1 1 d . . . . .
H44 H 0.4269 0.3921 0.4611 0.073 Uiso 1 1 calc R U . . .
C45 C 0.4836(3) 0.2891(3) 0.4906(2) 0.0648(12) Uani 1 1 d . . . . .
C46 C 0.4865(3) 0.2391(2) 0.5407(2) 0.0564(11) Uani 1 1 d . . . . .
C47 C 0.4359(3) 0.2567(3) 0.59117(19) 0.0594(11) Uani 1 1 d . . . . .
C48 C 0.3784(3) 0.3229(2) 0.58883(19) 0.0581(11) Uani 1 1 d . . . . .
H48 H 0.3426 0.3340 0.6215 0.070 Uiso 1 1 calc R U . . .
C49 C 0.3948(3) 0.5254(2) 0.66635(16) 0.0493(10) Uani 1 1 d . . . . .
C50 C 0.4884(3) 0.5374(3) 0.66028(19) 0.0598(11) Uani 1 1 d . . . . .
H50 H 0.4993 0.5299 0.6162 0.072 Uiso 1 1 calc R U . . .
C51 C 0.5647(3) 0.5600(3) 0.7170(2) 0.0656(12) Uani 1 1 d . . . . .
C52 C 0.5490(3) 0.5709(3) 0.78290(18) 0.0641(12) Uani 1 1 d . . . . .
C53 C 0.4559(4) 0.5569(4) 0.7913(2) 0.0765(15) Uani 1 1 d . . . . .
C54 C 0.3807(3) 0.5353(3) 0.73238(19) 0.0629(12) Uani 1 1 d . . . . .
H54 H 0.3186 0.5271 0.7374 0.075 Uiso 1 1 calc R U . . .
C55 C 0.1123(4) 1.0386(3) 0.8560(2) 0.0690(13) Uani 1 1 d . . . . .
C56 C -0.3009(3) 0.9791(3) 0.5389(2) 0.0608(11) Uani 1 1 d . . . . .
C57 C -0.2718(5) 0.5397(5) 0.0425(3) 0.103(2) Uani 1 1 d . . . . .
C58 C 0.1160(4) 0.2325(3) 0.03338(19) 0.0655(13) Uani 1 1 d . . . . .
C59 C 0.5442(3) 0.1638(3) 0.5398(2) 0.0625(12) Uani 1 1 d . . . . .
C60 C 0.6311(4) 0.5957(4) 0.8452(2) 0.0832(16) Uani 1 1 d . . . . .
C61 C 0.1343(5) 0.8543(3) 0.8667(2) 0.0835(16) Uani 1 1 d . . . . .
H61A H 0.0874 0.8662 0.8925 0.100 Uiso 1 1 calc R U . . .
H61B H 0.1946 0.8924 0.8921 0.100 Uiso 1 1 calc R U . . .
H61C H 0.1405 0.7914 0.8599 0.100 Uiso 1 1 calc R U . . .
C62 C 0.0467(5) 1.0721(3) 0.7186(3) 0.097(2) Uani 1 1 d . . . . .
H62A H 0.0080 1.0955 0.7485 0.117 Uiso 1 1 calc R U . . .
H62B H 0.0150 1.0675 0.6711 0.117 Uiso 1 1 calc R U . . .
H62C H 0.1072 1.1125 0.7311 0.117 Uiso 1 1 calc R U . . .
C63 C -0.2855(4) 0.8681(3) 0.6417(2) 0.0735(14) Uani 1 1 d . . . . .
H63A H -0.3501 0.8702 0.6198 0.088 Uiso 1 1 calc R U . . .
H63B H -0.2591 0.9224 0.6787 0.088 Uiso 1 1 calc R U . . .
H63C H -0.2846 0.8158 0.6603 0.088 Uiso 1 1 calc R U . . .
C64 C -0.1896(5) 0.9470(5) 0.4304(3) 0.109(2) Uani 1 1 d . . . . .
H64A H -0.2536 0.9338 0.4014 0.131 Uiso 1 1 calc R U . . .
H64B H -0.1469 0.9270 0.4027 0.131 Uiso 1 1 calc R U . . .
H64C H -0.1711 1.0114 0.4509 0.131 Uiso 1 1 calc R U . . .
C65 C -0.1742(7) 0.6937(4) 0.1575(4) 0.165(4) Uani 1 1 d . . . . .
H65A H -0.1468 0.7073 0.1213 0.198 Uiso 1 1 calc R U . . .
H65B H -0.1399 0.7349 0.2014 0.198 Uiso 1 1 calc R U . . .
H65C H -0.2399 0.7003 0.1479 0.198 Uiso 1 1 calc R U . . .
C66 C -0.2504(5) 0.3507(4) 0.0547(2) 0.0962(19) Uani 1 1 d . . . . .
H66A H -0.2143 0.3426 0.0203 0.115 Uiso 1 1 calc R U . . .
H66B H -0.3139 0.3569 0.0336 0.115 Uiso 1 1 calc R U . . .
H66C H -0.2534 0.2987 0.0736 0.115 Uiso 1 1 calc R U . . .
C67 C 0.0482(5) 0.4045(4) 0.0370(2) 0.0886(18) Uani 1 1 d . . . . .
H67A H -0.0163 0.3794 0.0105 0.106 Uiso 1 1 calc R U . . .
H67B H 0.0913 0.3867 0.0090 0.106 Uiso 1 1 calc R U . . .
H67C H 0.0565 0.4697 0.0505 0.106 Uiso 1 1 calc R U . . .
C68 C 0.1392(4) 0.1609(3) 0.1578(2) 0.0846(17) Uani 1 1 d . . . . .
H68A H 0.1169 0.1363 0.1921 0.101 Uiso 1 1 calc R U . . .
H68B H 0.2076 0.1689 0.1682 0.101 Uiso 1 1 calc R U . . .
H68C H 0.1124 0.1196 0.1126 0.101 Uiso 1 1 calc R U . . .
C69 C 0.5424(5) 0.2780(4) 0.4378(3) 0.0950(19) Uani 1 1 d . . . . .
H69A H 0.5309 0.3204 0.4100 0.114 Uiso 1 1 calc R U . . .
H69B H 0.5249 0.2170 0.4083 0.114 Uiso 1 1 calc R U . . .
H69C H 0.6089 0.2897 0.4614 0.114 Uiso 1 1 calc R U . . .
C70 C 0.4385(5) 0.2079(4) 0.6482(3) 0.093(2) Uani 1 1 d . . . . .
H70A H 0.3949 0.2282 0.6750 0.112 Uiso 1 1 calc R U . . .
H70B H 0.5019 0.2213 0.6780 0.112 Uiso 1 1 calc R U . . .
H70C H 0.4202 0.1434 0.6279 0.112 Uiso 1 1 calc R U . . .
C71 C 0.6657(4) 0.5774(6) 0.7077(3) 0.112(2) Uani 1 1 d . . . . .
H71A H 0.7072 0.5522 0.7388 0.135 Uiso 1 1 calc R U . . .
H71B H 0.6880 0.6419 0.7178 0.135 Uiso 1 1 calc R U . . .
H71C H 0.6655 0.5493 0.6605 0.135 Uiso 1 1 calc R U . . .
C72 C 0.4413(5) 0.5711(7) 0.8634(3) 0.133(3) Uani 1 1 d . . . . .
H72A H 0.4150 0.6252 0.8747 0.159 Uiso 1 1 calc R U . . .
H72B H 0.5015 0.5775 0.8961 0.159 Uiso 1 1 calc R U . . .
H72C H 0.3982 0.5196 0.8655 0.159 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C55 1.181(6) . ?
O2 C55 1.272(6) . ?
O2 H73A 0.8200 . ?
O3 C56 1.268(4) . ?
O3 H74A 0.8200 . ?
O4 C56 1.248(5) . ?
O5 C57 1.152(7) . ?
O6 C57 1.231(6) . ?
O6 H75A 0.8200 . ?
O7 C58 1.216(5) . ?
O8 C58 1.254(6) . ?
O8 H76A 0.8200 . ?
O9 C59 1.270(4) . ?
O9 H77A 0.8200 . ?
O10 C59 1.242(5) . ?
O11 C60 1.214(6) . ?
O12 C60 1.276(7) . ?
O12 H78A 0.8200 . ?
C1 C18 1.398(4) . ?
C1 C2 1.409(4) . ?
C1 C19 1.488(4) . ?
C2 C3 1.380(4) . ?
C2 C25 1.500(4) . ?
C3 C4 1.406(4) . ?
C3 H3 0.9300 . ?
C4 C17 1.413(4) . ?
C4 C5 1.460(4) . ?
C5 C6 1.400(4) . ?
C5 C10 1.410(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.421(4) . ?
C7 C31 1.494(4) . ?
C8 C9 1.389(4) . ?
C8 C37 1.490(4) . ?
C9 C10 1.404(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.461(4) . ?
C11 C16 1.408(4) . ?
C11 C12 1.412(4) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.421(4) . ?
C13 C43 1.493(3) . ?
C14 C15 1.390(4) . ?
C14 C49 1.476(5) . ?
C15 C16 1.394(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.477(4) . ?
C17 C18 1.402(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 C24 1.393(4) . ?
C20 C21 1.395(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(5) . ?
C21 C61 1.500(5) . ?
C22 C23 1.389(5) . ?
C22 C55 1.509(5) . ?
C23 C24 1.393(4) . ?
C23 C62 1.511(5) . ?
C24 H24 0.9300 . ?
C25 C30 1.380(5) . ?
C25 C26 1.393(5) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(5) . ?
C27 C63 1.504(5) . ?
C28 C29 1.390(6) . ?
C28 C56 1.498(4) . ?
C29 C30 1.396(4) . ?
C29 C64 1.530(6) . ?
C30 H30 0.9300 . ?
C31 C36 1.380(5) . ?
C31 C32 1.382(5) . ?
C32 C33 1.394(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(7) . ?
C33 C65 1.514(7) . ?
C34 C35 1.386(6) . ?
C34 C57 1.507(6) . ?
C35 C36 1.407(5) . ?
C35 C66 1.511(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(5) . ?
C37 C42 1.398(4) . ?
C38 C39 1.393(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.399(5) . ?
C39 C67 1.509(5) . ?
C40 C41 1.395(5) . ?
C40 C58 1.509(4) . ?
C41 C42 1.381(4) . ?
C41 C68 1.506(5) . ?
C42 H42 0.9300 . ?
C43 C48 1.371(5) . ?
C43 C44 1.379(5) . ?
C44 C45 1.397(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.404(5) . ?
C45 C69 1.509(6) . ?
C46 C47 1.389(5) . ?
C46 C59 1.511(4) . ?
C47 C48 1.398(4) . ?
C47 C70 1.513(6) . ?
C48 H48 0.9300 . ?
C49 C54 1.382(5) . ?
C49 C50 1.390(6) . ?
C50 C51 1.366(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.387(6) . ?
C51 C71 1.525(8) . ?
C52 C53 1.401(7) . ?
C52 C60 1.485(6) . ?
C53 C54 1.383(6) . ?
C53 C72 1.501(6) . ?
C54 H54 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

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
C55 O2 H73A 109.5 . . ?
C56 O3 H74A 109.5 . . ?
C57 O6 H75A 109.5 . . ?
C58 O8 H76A 109.5 . . ?
C59 O9 H77A 109.5 . . ?
C60 O12 H78A 109.5 . . ?
C18 C1 C2 117.7(3) . . ?
C18 C1 C19 118.4(3) . . ?
C2 C1 C19 123.7(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C25 117.5(3) . . ?
C1 C2 C25 122.9(3) . . ?
C2 C3 C4 123.4(3) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C17 117.2(3) . . ?
C3 C4 C5 122.2(3) . . ?
C17 C4 C5 120.6(2) . . ?
C6 C5 C10 117.9(3) . . ?
C6 C5 C4 122.0(2) . . ?
C10 C5 C4 119.9(3) . . ?
C7 C6 C5 124.0(3) . . ?
C7 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 C31 117.6(3) . . ?
C8 C7 C31 123.6(3) . . ?
C9 C8 C7 117.6(3) . . ?
C9 C8 C37 118.6(3) . . ?
C7 C8 C37 123.7(3) . . ?
C8 C9 C10 123.9(3) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C5 118.0(3) . . ?
C9 C10 C11 122.2(2) . . ?
C5 C10 C11 119.8(2) . . ?
C16 C11 C12 117.7(3) . . ?
C16 C11 C10 120.5(2) . . ?
C12 C11 C10 121.7(2) . . ?
C13 C12 C11 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 C43 119.5(3) . . ?
C14 C13 C43 121.0(3) . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C49 119.9(3) . . ?
C13 C14 C49 122.3(3) . . ?
C14 C15 C16 123.4(3) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C11 118.9(2) . . ?
C15 C16 C17 121.4(2) . . ?
C11 C16 C17 119.7(3) . . ?
C18 C17 C4 119.2(2) . . ?
C18 C17 C16 121.5(3) . . ?
C4 C17 C16 119.2(2) . . ?
C1 C18 C17 122.8(3) . . ?
C1 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C24 117.8(3) . . ?
C20 C19 C1 121.1(3) . . ?
C24 C19 C1 121.0(3) . . ?
C19 C20 C21 123.1(3) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C22 117.2(3) . . ?
C20 C21 C61 120.5(3) . . ?
C22 C21 C61 122.2(3) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 C55 119.3(3) . . ?
C21 C22 C55 119.0(3) . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 C62 122.4(3) . . ?
C24 C23 C62 119.0(3) . . ?
C23 C24 C19 121.7(3) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C30 C25 C26 119.0(3) . . ?
C30 C25 C2 119.6(3) . . ?
C26 C25 C2 121.4(3) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 118.9(3) . . ?
C26 C27 C63 117.8(3) . . ?
C28 C27 C63 123.2(3) . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 C56 119.4(3) . . ?
C27 C28 C56 119.8(3) . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 C64 125.0(3) . . ?
C30 C29 C64 116.1(4) . . ?
C25 C30 C29 121.3(4) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C36 C31 C32 118.0(3) . . ?
C36 C31 C7 122.8(3) . . ?
C32 C31 C7 119.1(3) . . ?
C31 C32 C33 121.7(4) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 C65 123.3(4) . . ?
C32 C33 C65 117.3(5) . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 C57 117.2(4) . . ?
C35 C34 C57 121.9(5) . . ?
C34 C35 C36 118.7(4) . . ?
C34 C35 C66 123.3(4) . . ?
C36 C35 C66 118.0(4) . . ?
C31 C36 C35 121.2(4) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C42 117.5(3) . . ?
C38 C37 C8 122.6(3) . . ?
C42 C37 C8 119.8(3) . . ?
C37 C38 C39 122.2(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C40 118.6(3) . . ?
C38 C39 C67 119.4(3) . . ?
C40 C39 C67 122.0(3) . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 C58 120.9(3) . . ?
C39 C40 C58 118.5(3) . . ?
C42 C41 C40 118.7(3) . . ?
C42 C41 C68 120.0(4) . . ?
C40 C41 C68 121.3(3) . . ?
C41 C42 C37 122.3(3) . . ?
C41 C42 H42 118.9 . . ?
C37 C42 H42 118.9 . . ?
C48 C43 C44 118.5(3) . . ?
C48 C43 C13 119.3(3) . . ?
C44 C43 C13 122.1(3) . . ?
C43 C44 C45 121.9(4) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C46 117.9(4) . . ?
C44 C45 C69 118.3(4) . . ?
C46 C45 C69 123.7(3) . . ?
C47 C46 C45 121.1(3) . . ?
C47 C46 C59 118.8(3) . . ?
C45 C46 C59 120.1(3) . . ?
C46 C47 C48 118.1(3) . . ?
C46 C47 C70 123.9(3) . . ?
C48 C47 C70 117.9(4) . . ?
C43 C48 C47 122.3(4) . . ?
C43 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C54 C49 C50 117.7(3) . . ?
C54 C49 C14 122.6(4) . . ?
C50 C49 C14 119.6(3) . . ?
C51 C50 C49 122.0(4) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C50 C51 C52 119.3(4) . . ?
C50 C51 C71 119.8(4) . . ?
C52 C51 C71 120.8(4) . . ?
C51 C52 C53 120.6(4) . . ?
C51 C52 C60 120.0(5) . . ?
C53 C52 C60 119.4(4) . . ?
C54 C53 C52 118.1(4) . . ?
C54 C53 C72 122.6(5) . . ?
C52 C53 C72 119.2(4) . . ?
C49 C54 C53 122.3(4) . . ?
C49 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
O1 C55 O2 122.6(4) . . ?
O1 C55 C22 122.6(4) . . ?
O2 C55 C22 114.7(5) . . ?
O4 C56 O3 122.7(3) . . ?
O4 C56 C28 120.3(3) . . ?
O3 C56 C28 117.0(3) . . ?
O5 C57 O6 120.4(5) . . ?
O5 C57 C34 124.2(5) . . ?
O6 C57 C34 115.0(4) . . ?
O7 C58 O8 124.1(3) . . ?
O7 C58 C40 119.6(4) . . ?
O8 C58 C40 116.3(4) . . ?
O10 C59 O9 123.3(3) . . ?
O10 C59 C46 119.8(3) . . ?
O9 C59 C46 116.8(3) . . ?
O11 C60 O12 125.0(5) . . ?
O11 C60 C52 122.2(6) . . ?
O12 C60 C52 112.9(5) . . ?
C21 C61 H61A 109.5 . . ?
C21 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C21 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C23 C62 H62A 109.5 . . ?
C23 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C23 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C27 C63 H63A 109.5 . . ?
C27 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C27 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C29 C64 H64A 109.5 . . ?
C29 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C29 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C33 C65 H65A 109.5 . . ?
C33 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C33 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C35 C66 H66A 109.5 . . ?
C35 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C35 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C39 C67 H67A 109.5 . . ?
C39 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C39 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C41 C68 H68A 109.5 . . ?
C41 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C41 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C45 C69 H69A 109.5 . . ?
C45 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C45 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C47 C70 H70A 109.5 . . ?
C47 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C47 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C51 C71 H71A 109.5 . . ?
C51 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C51 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C53 C72 H72A 109.5 . . ?
C53 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C53 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 C3 -1.5(6) . . . . ?
C19 C1 C2 C3 173.5(4) . . . . ?
C18 C1 C2 C25 -179.8(4) . . . . ?
C19 C1 C2 C25 -4.8(6) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C25 C2 C3 C4 177.3(4) . . . . ?
C2 C3 C4 C17 3.8(6) . . . . ?
C2 C3 C4 C5 -173.2(4) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C17 C4 C5 C6 -175.4(4) . . . . ?
C3 C4 C5 C10 177.0(4) . . . . ?
C17 C4 C5 C10 0.0(6) . . . . ?
C10 C5 C6 C7 -2.3(6) . . . . ?
C4 C5 C6 C7 173.2(4) . . . . ?
C5 C6 C7 C8 0.9(6) . . . . ?
C5 C6 C7 C31 -174.3(4) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C31 C7 C8 C9 175.5(4) . . . . ?
C6 C7 C8 C37 -175.6(4) . . . . ?
C31 C7 C8 C37 -0.7(6) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C37 C8 C9 C10 175.7(4) . . . . ?
C8 C9 C10 C5 -0.7(6) . . . . ?
C8 C9 C10 C11 -178.8(4) . . . . ?
C6 C5 C10 C9 2.1(6) . . . . ?
C4 C5 C10 C9 -173.5(3) . . . . ?
C6 C5 C10 C11 -179.8(4) . . . . ?
C4 C5 C10 C11 4.6(6) . . . . ?
C9 C10 C11 C16 172.3(4) . . . . ?
C5 C10 C11 C16 -5.8(6) . . . . ?
C9 C10 C11 C12 -8.5(6) . . . . ?
C5 C10 C11 C12 173.5(4) . . . . ?
C16 C11 C12 C13 -0.7(6) . . . . ?
C10 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C14 -3.4(6) . . . . ?
C11 C12 C13 C43 173.4(4) . . . . ?
C12 C13 C14 C15 5.4(6) . . . . ?
C43 C13 C14 C15 -171.3(4) . . . . ?
C12 C13 C14 C49 -168.4(4) . . . . ?
C43 C13 C14 C49 14.8(6) . . . . ?
C13 C14 C15 C16 -3.6(6) . . . . ?
C49 C14 C15 C16 170.4(4) . . . . ?
C14 C15 C16 C11 -0.4(6) . . . . ?
C14 C15 C16 C17 179.2(4) . . . . ?
C12 C11 C16 C15 2.6(6) . . . . ?
C10 C11 C16 C15 -178.2(4) . . . . ?
C12 C11 C16 C17 -177.1(3) . . . . ?
C10 C11 C16 C17 2.2(6) . . . . ?
C3 C4 C17 C18 -3.8(6) . . . . ?
C5 C4 C17 C18 173.2(3) . . . . ?
C3 C4 C17 C16 179.3(3) . . . . ?
C5 C4 C17 C16 -3.6(6) . . . . ?
C15 C16 C17 C18 6.1(6) . . . . ?
C11 C16 C17 C18 -174.3(4) . . . . ?
C15 C16 C17 C4 -177.2(4) . . . . ?
C11 C16 C17 C4 2.4(6) . . . . ?
C2 C1 C18 C17 1.4(6) . . . . ?
C19 C1 C18 C17 -173.9(4) . . . . ?
C4 C17 C18 C1 1.4(6) . . . . ?
C16 C17 C18 C1 178.1(4) . . . . ?
C18 C1 C19 C20 -41.7(6) . . . . ?
C2 C1 C19 C20 143.3(4) . . . . ?
C18 C1 C19 C24 135.1(4) . . . . ?
C2 C1 C19 C24 -39.9(6) . . . . ?
C24 C19 C20 C21 1.6(7) . . . . ?
C1 C19 C20 C21 178.5(4) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C19 C20 C21 C61 179.2(5) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C61 C21 C22 C23 179.9(5) . . . . ?
C20 C21 C22 C55 -177.8(4) . . . . ?
C61 C21 C22 C55 2.5(7) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C55 C22 C23 C24 177.6(5) . . . . ?
C21 C22 C23 C62 179.0(5) . . . . ?
C55 C22 C23 C62 -3.6(8) . . . . ?
C22 C23 C24 C19 0.8(7) . . . . ?
C62 C23 C24 C19 -178.0(5) . . . . ?
C20 C19 C24 C23 -1.8(7) . . . . ?
C1 C19 C24 C23 -178.6(4) . . . . ?
C3 C2 C25 C30 -53.8(5) . . . . ?
C1 C2 C25 C30 124.5(4) . . . . ?
C3 C2 C25 C26 127.0(4) . . . . ?
C1 C2 C25 C26 -54.7(6) . . . . ?
C30 C25 C26 C27 -4.6(6) . . . . ?
C2 C25 C26 C27 174.6(4) . . . . ?
C25 C26 C27 C28 2.1(6) . . . . ?
C25 C26 C27 C63 179.6(4) . . . . ?
C26 C27 C28 C29 1.4(6) . . . . ?
C63 C27 C28 C29 -176.0(5) . . . . ?
C26 C27 C28 C56 -176.4(4) . . . . ?
C63 C27 C28 C56 6.2(6) . . . . ?
C27 C28 C29 C30 -2.3(7) . . . . ?
C56 C28 C29 C30 175.6(4) . . . . ?
C27 C28 C29 C64 -179.4(5) . . . . ?
C56 C28 C29 C64 -1.6(8) . . . . ?
C26 C25 C30 C29 3.7(6) . . . . ?
C2 C25 C30 C29 -175.5(4) . . . . ?
C28 C29 C30 C25 -0.3(7) . . . . ?
C64 C29 C30 C25 177.1(5) . . . . ?
C6 C7 C31 C36 -135.3(4) . . . . ?
C8 C7 C31 C36 49.8(6) . . . . ?
C6 C7 C31 C32 47.7(6) . . . . ?
C8 C7 C31 C32 -127.2(5) . . . . ?
C36 C31 C32 C33 -1.5(8) . . . . ?
C7 C31 C32 C33 175.6(5) . . . . ?
C31 C32 C33 C34 -1.9(9) . . . . ?
C31 C32 C33 C65 -178.7(7) . . . . ?
C32 C33 C34 C35 2.3(9) . . . . ?
C65 C33 C34 C35 178.9(7) . . . . ?
C32 C33 C34 C57 -177.4(5) . . . . ?
C65 C33 C34 C57 -0.7(10) . . . . ?
C33 C34 C35 C36 0.6(8) . . . . ?
C57 C34 C35 C36 -179.7(5) . . . . ?
C33 C34 C35 C66 -180.0(6) . . . . ?
C57 C34 C35 C66 -0.3(8) . . . . ?
C32 C31 C36 C35 4.5(7) . . . . ?
C7 C31 C36 C35 -172.5(4) . . . . ?
C34 C35 C36 C31 -4.1(7) . . . . ?
C66 C35 C36 C31 176.5(5) . . . . ?
C9 C8 C37 C38 -135.9(4) . . . . ?
C7 C8 C37 C38 40.2(6) . . . . ?
C9 C8 C37 C42 41.6(5) . . . . ?
C7 C8 C37 C42 -142.3(4) . . . . ?
C42 C37 C38 C39 3.5(6) . . . . ?
C8 C37 C38 C39 -178.9(4) . . . . ?
C37 C38 C39 C40 -3.1(7) . . . . ?
C37 C38 C39 C67 173.4(5) . . . . ?
C38 C39 C40 C41 0.8(7) . . . . ?
C67 C39 C40 C41 -175.6(5) . . . . ?
C38 C39 C40 C58 -177.3(4) . . . . ?
C67 C39 C40 C58 6.3(7) . . . . ?
C39 C40 C41 C42 0.9(7) . . . . ?
C58 C40 C41 C42 179.0(4) . . . . ?
C39 C40 C41 C68 -179.8(5) . . . . ?
C58 C40 C41 C68 -1.7(7) . . . . ?
C40 C41 C42 C37 -0.5(7) . . . . ?
C68 C41 C42 C37 -179.7(4) . . . . ?
C38 C37 C42 C41 -1.6(6) . . . . ?
C8 C37 C42 C41 -179.3(4) . . . . ?
C12 C13 C43 C48 -127.9(4) . . . . ?
C14 C13 C43 C48 48.8(6) . . . . ?
C12 C13 C43 C44 54.0(6) . . . . ?
C14 C13 C43 C44 -129.3(4) . . . . ?
C48 C43 C44 C45 3.7(7) . . . . ?
C13 C43 C44 C45 -178.2(4) . . . . ?
C43 C44 C45 C46 -2.8(7) . . . . ?
C43 C44 C45 C69 -179.0(5) . . . . ?
C44 C45 C46 C47 -0.5(7) . . . . ?
C69 C45 C46 C47 175.4(5) . . . . ?
C44 C45 C46 C59 178.6(4) . . . . ?
C69 C45 C46 C59 -5.5(7) . . . . ?
C45 C46 C47 C48 2.8(7) . . . . ?
C59 C46 C47 C48 -176.3(4) . . . . ?
C45 C46 C47 C70 -177.8(5) . . . . ?
C59 C46 C47 C70 3.2(7) . . . . ?
C44 C43 C48 C47 -1.3(6) . . . . ?
C13 C43 C48 C47 -179.4(4) . . . . ?
C46 C47 C48 C43 -1.9(7) . . . . ?
C70 C47 C48 C43 178.6(5) . . . . ?
C15 C14 C49 C54 50.3(5) . . . . ?
C13 C14 C49 C54 -136.0(4) . . . . ?
C15 C14 C49 C50 -126.1(4) . . . . ?
C13 C14 C49 C50 47.6(5) . . . . ?
C54 C49 C50 C51 -1.3(6) . . . . ?
C14 C49 C50 C51 175.3(4) . . . . ?
C49 C50 C51 C52 0.3(6) . . . . ?
C49 C50 C51 C71 -176.6(5) . . . . ?
C50 C51 C52 C53 1.5(7) . . . . ?
C71 C51 C52 C53 178.4(5) . . . . ?
C50 C51 C52 C60 -179.8(5) . . . . ?
C71 C51 C52 C60 -2.9(8) . . . . ?
C51 C52 C53 C54 -2.3(7) . . . . ?
C60 C52 C53 C54 179.0(5) . . . . ?
C51 C52 C53 C72 -178.9(6) . . . . ?
C60 C52 C53 C72 2.5(8) . . . . ?
C50 C49 C54 C53 0.4(6) . . . . ?
C14 C49 C54 C53 -176.0(4) . . . . ?
C52 C53 C54 C49 1.3(7) . . . . ?
C72 C53 C54 C49 177.8(6) . . . . ?
C23 C22 C55 O1 -93.0(6) . . . . ?
C21 C22 C55 O1 84.5(7) . . . . ?
C23 C22 C55 O2 84.9(6) . . . . ?
C21 C22 C55 O2 -97.7(5) . . . . ?
C29 C28 C56 O4 44.6(7) . . . . ?
C27 C28 C56 O4 -137.6(5) . . . . ?
C29 C28 C56 O3 -135.8(5) . . . . ?
C27 C28 C56 O3 42.1(6) . . . . ?
C33 C34 C57 O5 -45.5(12) . . . . ?
C35 C34 C57 O5 134.8(10) . . . . ?
C33 C34 C57 O6 127.2(7) . . . . ?
C35 C34 C57 O6 -52.5(9) . . . . ?
C41 C40 C58 O7 94.8(6) . . . . ?
C39 C40 C58 O7 -87.1(6) . . . . ?
C41 C40 C58 O8 -85.2(6) . . . . ?
C39 C40 C58 O8 92.9(5) . . . . ?
C47 C46 C59 O10 -41.7(7) . . . . ?
C45 C46 C59 O10 139.3(5) . . . . ?
C47 C46 C59 O9 136.9(5) . . . . ?
C45 C46 C59 O9 -42.2(6) . . . . ?
C51 C52 C60 O11 -99.2(7) . . . . ?
C53 C52 C60 O11 79.5(7) . . . . ?
C51 C52 C60 O12 80.5(6) . . . . ?
C53 C52 C60 O12 -100.9(6) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H73A O7 . . 1_566 2.566(5) 0.820 1.784 158.9 no
O3 H74A O10 . . 1_465 2.638(5) 0.820 1.829 168.6 no
O6 H75A O11 . . 1_454 2.605(7) 0.820 1.804 165.1 no
O9 H77A O4 . . 1_645 2.647(5) 0.820 1.833 171.6 no
O12 H78A O8 . . 2_666 2.507(4) 0.820 1.729 157.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
hexakis(4-carboxy-3,5-dimethylphenyl)triphenylene
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, methyl benzoate'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_TpF-1
_database_code_depnum_ccdc_archive 'CCDC 1578417'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;

#==============================================================================


# start Validation Reply Form
_vrf_PLAT213_TpF-1               
;
PROBLEM: Atom F5              has ADP max/min Ratio .....        5.8 prolat
RESPONSE: due to severe rotational disorder of the 4-carboxy-3,5-difluorophenyl groups.
;
_vrf_PLAT312_TpF-1               
;
PROBLEM: Strange C-O-H Geometry (C-O  <   1.25 Ang) .....         O7 Check 
RESPONSE: due to severe rotational disorder of the 4-carboxy-3,5-difluorophenyl groups.
;
_vrf_PLAT707_TpF-1               
;
PROBLEM: D...A   Calc    13.30(2), Rep   2.647(11), Dev..     532.65 Sigma 
RESPONSE: due to severe rotational disorder of the 4-carboxy-3,5-difluorophenyl groups.
;
_vrf_PLAT726_TpF-1               
;
PROBLEM: H...A   Calc    12.94000, Rep    1.800(9) Dev...      11.14 Ang.  
RESPONSE: due to severe rotational disorder of the 4-carboxy-3,5-difluorophenyl groups.
;
_vrf_PLAT728_TpF-1               
;
PROBLEM: D-H..A  Calc      105.00, Rep   164.3(10) Dev...      59.30 Degree
RESPONSE: due to severe rotational disorder of the 4-carboxy-3,5-difluorophenyl groups.
;
# end Validation Reply Form
#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C60 H24 F12 O12'
_chemical_formula_moiety         'C60 H24 F12 O12'
_chemical_formula_weight         1164.82
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   12.2591(3)
_cell_length_b                   38.9347(8)
_cell_length_c                   18.0305(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.869(2)
_cell_angle_gamma                90.0000
_cell_volume                     8586.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12870
_cell_measurement_theta_min      4.55
_cell_measurement_theta_max      76.70
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    0.901
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352.00
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.5a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  XtaLAB200
_diffrn_reflns_number            41187
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_theta_max         77.493
_diffrn_reflns_theta_min         3.788
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8961
_reflns_number_gt                5769
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.1061
_refine_ls_wR_factor_ref         0.3784
_refine_ls_wR_factor_gt          0.3522
_refine_ls_number_restraints     5
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8961
_refine_ls_number_parameters     582
_refine_ls_goodness_of_fit_ref   1.481
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O5 O 0.6143(3) 0.27935(15) 0.51982(17) 0.251(3) Uani 1 1 d D . . . .
H5O H 0.6599 0.2777 0.4888 0.301 Uiso 1 1 calc DR U . . .
O6 O 0.7582(3) 0.27552(12) 0.59112(15) 0.1922(19) Uani 1 1 d . . . . .
C1 C 0.2786(2) 0.39760(4) 0.96733(12) 0.0667(6) Uani 1 1 d . . . . .
C2 C 0.3056(2) 0.36656(4) 0.93709(12) 0.0671(6) Uani 1 1 d . . . . .
H2 H 0.3438 0.3667 0.8943 0.081 Uiso 1 1 calc R U . . .
C3 C 0.27871(17) 0.33475(4) 0.96734(10) 0.0562(5) Uani 1 1 d . . . . .
C4 C 0.30798(17) 0.30231(4) 0.93354(10) 0.0569(5) Uani 1 1 d . . . . .
C5 C 0.36666(19) 0.30104(4) 0.86897(11) 0.0642(6) Uani 1 1 d . . . . .
H5 H 0.3845 0.3216 0.8465 0.077 Uiso 1 1 calc R U . . .
C6 C 0.39879(19) 0.27072(5) 0.83761(11) 0.0634(6) Uani 1 1 d . . . . .
C7 C 0.37182(19) 0.23935(4) 0.87095(11) 0.0630(6) Uani 1 1 d . . . . .
C8 C 0.31334(18) 0.24025(4) 0.93377(11) 0.0613(6) Uani 1 1 d . . . . .
H8 H 0.2951 0.2196 0.9555 0.074 Uiso 1 1 calc R U . . .
C9 C 0.28022(17) 0.27095(4) 0.96633(10) 0.0559(5) Uani 1 1 d . . . . .
C10 C 0.3138(2) 0.42969(5) 0.93097(13) 0.0761(7) Uani 1 1 d . . . . .
C11 C 0.4233(6) 0.43409(14) 0.9181(4) 0.095(2) Uani 0.460(3) 1 d . . P A 2
H11 H 0.4742 0.4173 0.9325 0.114 Uiso 0.460(3) 1 calc R U P A 2
C12 C 0.4556(7) 0.46367(17) 0.8839(5) 0.113(3) Uani 0.460(3) 1 d . . P A 2
F1 F 0.5601(6) 0.46905(15) 0.8726(4) 0.181(3) Uani 0.460(3) 1 d . . P A 2
C19 C 0.3820(6) 0.45294(12) 0.9690(3) 0.102(2) Uani 0.540(3) 1 d . . P A 1
H19 H 0.4047 0.4491 1.0186 0.123 Uiso 0.540(3) 1 calc R U P A 1
C18 C 0.4165(8) 0.48204(15) 0.9326(4) 0.130(3) Uani 0.540(3) 1 d . . P A 1
F3 F 0.4845(7) 0.50370(13) 0.9725(2) 0.202(3) Uani 0.540(3) 1 d . . P A 1
C13 C 0.3823(4) 0.48951(7) 0.8599(2) 0.1111(12) Uani 1 1 d . . . . .
C14 C 0.2729(8) 0.48214(16) 0.8722(5) 0.117(3) Uani 0.460(3) 1 d . . P A 2
F2 F 0.1935(5) 0.50562(10) 0.8525(4) 0.158(2) Uani 0.460(3) 1 d . . P A 2
C15 C 0.2349(6) 0.45301(12) 0.9078(3) 0.0899(18) Uani 0.460(3) 1 d . . P A 2
H15 H 0.1613 0.4497 0.9153 0.108 Uiso 0.460(3) 1 calc R U P A 2
C17 C 0.3214(6) 0.46544(13) 0.8235(3) 0.0938(17) Uani 0.540(3) 1 d . . P A 1
F4 F 0.2947(5) 0.47124(12) 0.7510(2) 0.175(2) Uani 0.540(3) 1 d . . P A 1
C16 C 0.2872(5) 0.43637(11) 0.8574(3) 0.0873(15) Uani 0.540(3) 1 d . . P A 1
H16 H 0.2444 0.4206 0.8297 0.105 Uiso 0.540(3) 1 calc R U P A 1
C20 C 0.4640(2) 0.27241(6) 0.77073(12) 0.0714(7) Uani 1 1 d . . . . .
C21 C 0.5667(5) 0.2577(2) 0.7741(3) 0.141(4) Uani 0.534(4) 1 d . . P B 1
H21 H 0.5948 0.2460 0.8161 0.169 Uiso 0.534(4) 1 calc R U P B 1
C22 C 0.6258(6) 0.2613(3) 0.7117(4) 0.171(5) Uani 0.534(4) 1 d . . P B 1
F5 F 0.7256(6) 0.2461(3) 0.7150(4) 0.377(9) Uani 0.534(4) 1 d . . P B 1
C29 C 0.4328(5) 0.2592(3) 0.7056(3) 0.108(3) Uani 0.466(4) 1 d . . P B 2
H29 H 0.3659 0.2479 0.6995 0.129 Uiso 0.466(4) 1 calc R U P B 2
C28 C 0.4980(7) 0.2618(4) 0.6456(4) 0.146(5) Uani 0.466(4) 1 d . . P B 2
F8 F 0.4641(4) 0.2450(3) 0.5834(2) 0.271(7) Uani 0.466(4) 1 d . . P B 2
C23 C 0.5913(3) 0.27643(10) 0.64732(17) 0.1153(12) Uani 1 1 d . . . . .
C24 C 0.4861(6) 0.28853(17) 0.6474(3) 0.0873(17) Uani 0.534(4) 1 d . . P B 1
F6 F 0.4442(3) 0.30498(14) 0.58582(18) 0.1446(19) Uani 0.534(4) 1 d . . P B 1
C25 C 0.4237(4) 0.28756(14) 0.7080(2) 0.0747(13) Uani 0.534(4) 1 d . . P B 1
H25 H 0.3543 0.2973 0.7054 0.090 Uiso 0.534(4) 1 calc R U P B 1
C27 C 0.6165(7) 0.2970(2) 0.7114(5) 0.121(3) Uani 0.466(4) 1 d . . P B 2
F7 F 0.7115(6) 0.3161(2) 0.7164(4) 0.211(4) Uani 0.466(4) 1 d . . P B 2
C26 C 0.5559(7) 0.29467(19) 0.7727(4) 0.111(3) Uani 0.466(4) 1 d . . P B 2
H26 H 0.5749 0.3075 0.8150 0.133 Uiso 0.466(4) 1 calc R U P B 2
C30 C 0.4048(2) 0.20540(5) 0.84178(12) 0.0722(7) Uani 1 1 d . . . . .
C31 C 0.4640(5) 0.18171(10) 0.8897(2) 0.0869(15) Uani 0.551(3) 1 d . . P C 1
H31 H 0.4858 0.1879 0.9383 0.104 Uiso 0.551(3) 1 calc R U P C 1
C32 C 0.4885(6) 0.14932(11) 0.8629(3) 0.106(2) Uani 0.551(3) 1 d . . P C 1
F9 F 0.5508(6) 0.12816(10) 0.9087(2) 0.182(3) Uani 0.551(3) 1 d . . P C 1
C39 C 0.5123(6) 0.19984(16) 0.8296(4) 0.099(2) Uani 0.449(3) 1 d . . P C 2
H39 H 0.5641 0.2172 0.8366 0.119 Uiso 0.449(3) 1 calc R U P C 2
C38 C 0.5406(7) 0.1679(2) 0.8068(6) 0.131(3) Uani 0.449(3) 1 d . . P C 2
F12 F 0.6478(5) 0.16361(16) 0.7942(5) 0.199(4) Uani 0.449(3) 1 d . . P C 2
C33 C 0.4634(3) 0.14061(8) 0.78925(19) 0.1054(10) Uani 1 1 d . . . . .
C34 C 0.4051(5) 0.16257(14) 0.7486(3) 0.0884(16) Uani 0.551(3) 1 d . . P C 1
F10 F 0.3690(4) 0.15303(10) 0.67851(19) 0.1424(18) Uani 0.551(3) 1 d . . P C 1
C35 C 0.3750(4) 0.19464(11) 0.7711(2) 0.0780(13) Uani 0.551(3) 1 d . . P C 1
H35 H 0.3345 0.2090 0.7385 0.094 Uiso 0.551(3) 1 calc R U P C 1
C37 C 0.3558(8) 0.15141(19) 0.7896(6) 0.120(3) Uani 0.449(3) 1 d . . P C 2
F11 F 0.2774(6) 0.12853(14) 0.7713(5) 0.198(4) Uani 0.449(3) 1 d . . P C 2
C36 C 0.3238(6) 0.18253(15) 0.8169(4) 0.101(2) Uani 0.449(3) 1 d . . P C 2
H36 H 0.2502 0.1880 0.8187 0.121 Uiso 0.449(3) 1 calc R U P C 2
C40 C 0.4177(5) 0.52199(9) 0.8252(2) 0.1309(15) Uani 1 1 d . . . . .
O1 O 0.4591(10) 0.51950(16) 0.7607(4) 0.157(5) Uani 0.416(10) 1 d . . P D 2
H1O H 0.4754 0.5387 0.7463 0.188 Uiso 0.416(10) 1 calc R U P D 2
O2 O 0.4385(12) 0.54663(18) 0.8630(6) 0.136(4) Uani 0.416(10) 1 d . . P D 2
O3 O 0.4964(7) 0.5354(2) 0.8453(5) 0.152(4) Uani 0.584(10) 1 d . . P D 1
O4 O 0.3419(6) 0.53642(15) 0.7763(4) 0.163(4) Uani 0.584(10) 1 d . . P D 1
H4O H 0.3667 0.5541 0.7595 0.196 Uiso 0.584(10) 1 calc R U P D 1
C41 C 0.6603(3) 0.27854(12) 0.58256(19) 0.1287(14) Uani 1 1 d D . . . .
C42 C 0.4981(5) 0.10655(10) 0.7591(3) 0.1308(15) Uani 1 1 d . . . . .
O7 O 0.4408(6) 0.0920(2) 0.7171(7) 0.187(6) Uani 0.604(12) 1 d . . P E 1
H7O H 0.4701 0.0740 0.7054 0.224 Uiso 0.604(12) 1 calc R U P E 1
O8 O 0.5973(6) 0.09629(16) 0.7805(4) 0.171(4) Uani 0.604(12) 1 d . . P E 1
O9 O 0.4816(14) 0.07861(17) 0.7969(6) 0.179(7) Uani 0.396(12) 1 d . . P E 2
O10 O 0.5121(14) 0.1054(2) 0.6943(5) 0.154(6) Uani 0.396(12) 1 d . . P E 2
H10O H 0.5199 0.0854 0.6818 0.184 Uiso 0.396(12) 1 calc R U P E 2


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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
O5 C41 1.230(5) . ?
O5 H5O 0.8200 . ?
O6 C41 1.205(5) . ?
C1 C2 1.376(2) . ?
C1 C1 1.411(4) 2_557 ?
C1 C10 1.488(2) . ?
C2 C3 1.402(2) . ?
C2 H2 0.9300 . ?
C3 C3 1.412(3) 2_557 ?
C3 C4 1.458(2) . ?
C4 C9 1.408(2) . ?
C4 C5 1.410(2) . ?
C5 C6 1.378(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(3) . ?
C6 C20 1.492(2) . ?
C7 C8 1.381(2) . ?
C7 C30 1.489(2) . ?
C8 C9 1.404(2) . ?
C8 H8 0.9300 . ?
C9 C9 1.465(3) 2_557 ?
C10 C16 1.369(5) . ?
C10 C15 1.371(7) . ?
C10 C19 1.383(6) . ?
C10 C11 1.387(7) . ?
C11 C12 1.377(7) . ?
C11 H11 0.9300 . ?
C12 F1 1.327(10) . ?
C12 C13 1.398(10) . ?
C19 C18 1.390(6) . ?
C19 H19 0.9300 . ?
C18 F3 1.358(8) . ?
C18 C13 1.379(8) . ?
F3 F3 1.077(9) 5_667 ?
C13 C17 1.342(7) . ?
C13 C14 1.403(10) . ?
C13 C40 1.489(4) . ?
C14 F2 1.365(10) . ?
C14 C15 1.399(7) . ?
C15 H15 0.9300 . ?
C17 F4 1.344(6) . ?
C17 C16 1.367(5) . ?
C16 H16 0.9300 . ?
C20 C29 1.315(7) . ?
C20 C25 1.340(6) . ?
C20 C21 1.381(6) . ?
C20 C26 1.420(8) . ?
C21 C22 1.385(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.345(7) . ?
C22 F5 1.355(7) . ?
F5 F5 1.39(2) 7_656 ?
C29 C28 1.392(7) . ?
C29 H29 0.9300 . ?
C28 C23 1.276(12) . ?
C28 F8 1.341(11) . ?
C23 C24 1.373(8) . ?
C23 C27 1.422(10) . ?
C23 C41 1.489(3) . ?
C24 F6 1.353(7) . ?
C24 C25 1.375(6) . ?
C25 H25 0.9300 . ?
C27 C26 1.375(7) . ?
C27 F7 1.380(11) . ?
C26 H26 0.9300 . ?
C30 C35 1.368(5) . ?
C30 C39 1.368(7) . ?
C30 C36 1.385(8) . ?
C30 C31 1.428(5) . ?
C31 C32 1.391(5) . ?
C31 H31 0.9300 . ?
C32 F9 1.364(7) . ?
C32 C33 1.385(6) . ?
C39 C38 1.362(7) . ?
C39 H39 0.9300 . ?
C38 F12 1.359(10) . ?
C38 C33 1.444(10) . ?
C33 C34 1.307(7) . ?
C33 C37 1.385(10) . ?
C33 C42 1.506(4) . ?
C34 F10 1.362(6) . ?
C34 C35 1.371(6) . ?
C35 H35 0.9300 . ?
C37 F11 1.335(11) . ?
C37 C36 1.375(8) . ?
C36 H36 0.9300 . ?
C40 O3 1.134(8) . ?
C40 O2 1.194(11) . ?
C40 O1 1.303(8) . ?
C40 O4 1.358(7) . ?
O1 H1O 0.8200 . ?
O4 H4O 0.8200 . ?
C42 O7 1.148(7) . ?
C42 O10 1.192(9) . ?
C42 O9 1.307(9) . ?
C42 O8 1.313(7) . ?
O7 H7O 0.8200 . ?
O10 H10O 0.8200 . ?

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
C41 O5 H5O 109.5 . . ?
C2 C1 C1 118.52(10) . 2_557 ?
C2 C1 C10 118.55(18) . . ?
C1 C1 C10 122.90(11) 2_557 . ?
C1 C2 C3 123.56(17) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C2 C3 C3 117.92(10) . 2_557 ?
C2 C3 C4 122.13(15) . . ?
C3 C3 C4 119.95(8) 2_557 . ?
C9 C4 C5 117.85(14) . . ?
C9 C4 C3 120.16(14) . . ?
C5 C4 C3 121.97(14) . . ?
C6 C5 C4 123.01(15) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C7 119.03(15) . . ?
C5 C6 C20 118.49(17) . . ?
C7 C6 C20 122.45(16) . . ?
C8 C7 C6 118.51(15) . . ?
C8 C7 C30 118.72(16) . . ?
C6 C7 C30 122.76(16) . . ?
C7 C8 C9 123.04(15) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C4 118.55(15) . . ?
C8 C9 C9 121.56(9) . 2_557 ?
C4 C9 C9 119.88(9) . 2_557 ?
C16 C10 C19 116.9(3) . . ?
C15 C10 C11 122.5(4) . . ?
C16 C10 C1 121.9(3) . . ?
C15 C10 C1 118.0(3) . . ?
C19 C10 C1 121.0(3) . . ?
C11 C10 C1 119.3(3) . . ?
C12 C11 C10 119.3(6) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
F1 C12 C11 120.7(8) . . ?
F1 C12 C13 116.4(5) . . ?
C11 C12 C13 122.8(7) . . ?
C10 C19 C18 119.4(5) . . ?
C10 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
F3 C18 C13 120.6(4) . . ?
F3 C18 C19 116.8(5) . . ?
C13 C18 C19 122.6(5) . . ?
F3 F3 C18 119.2(5) 5_667 . ?
C17 C13 C18 116.2(3) . . ?
C12 C13 C14 113.9(4) . . ?
C17 C13 C40 123.8(4) . . ?
C18 C13 C40 120.0(4) . . ?
C12 C13 C40 122.8(4) . . ?
C14 C13 C40 123.3(4) . . ?
F2 C14 C15 114.1(7) . . ?
F2 C14 C13 119.6(4) . . ?
C15 C14 C13 126.2(7) . . ?
C10 C15 C14 115.2(6) . . ?
C10 C15 H15 122.4 . . ?
C14 C15 H15 122.4 . . ?
C13 C17 F4 116.7(4) . . ?
C13 C17 C16 122.4(5) . . ?
F4 C17 C16 120.8(5) . . ?
C17 C16 C10 122.1(5) . . ?
C17 C16 H16 119.0 . . ?
C10 C16 H16 119.0 . . ?
C25 C20 C21 120.1(3) . . ?
C29 C20 C26 116.3(4) . . ?
C29 C20 C6 124.4(3) . . ?
C25 C20 C6 121.0(3) . . ?
C21 C20 C6 118.9(3) . . ?
C26 C20 C6 118.3(3) . . ?
C20 C21 C22 116.7(5) . . ?
C20 C21 H21 121.6 . . ?
C22 C21 H21 121.6 . . ?
C23 C22 F5 117.4(3) . . ?
C23 C22 C21 126.3(5) . . ?
F5 C22 C21 116.2(5) . . ?
C22 F5 F5 106.1(9) . 7_656 ?
C20 C29 C28 121.2(7) . . ?
C20 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C23 C28 F8 117.7(5) . . ?
C23 C28 C29 125.1(8) . . ?
F8 C28 C29 116.9(9) . . ?
C22 C23 C24 113.0(3) . . ?
C28 C23 C27 114.5(4) . . ?
C28 C23 C41 124.1(4) . . ?
C22 C23 C41 122.6(3) . . ?
C24 C23 C41 124.4(4) . . ?
C27 C23 C41 120.2(4) . . ?
F6 C24 C23 117.8(4) . . ?
F6 C24 C25 117.6(6) . . ?
C23 C24 C25 124.3(5) . . ?
C20 C25 C24 119.3(5) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C26 C27 F7 118.8(8) . . ?
C26 C27 C23 121.1(7) . . ?
F7 C27 C23 119.5(5) . . ?
C27 C26 C20 119.4(7) . . ?
C27 C26 H26 120.3 . . ?
C20 C26 H26 120.3 . . ?
C39 C30 C36 121.6(4) . . ?
C35 C30 C31 117.3(3) . . ?
C35 C30 C7 122.6(3) . . ?
C39 C30 C7 119.0(3) . . ?
C36 C30 C7 118.6(3) . . ?
C31 C30 C7 119.9(2) . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
F9 C32 C33 120.8(3) . . ?
F9 C32 C31 117.6(5) . . ?
C33 C32 C31 121.1(4) . . ?
C38 C39 C30 117.5(7) . . ?
C38 C39 H39 121.3 . . ?
C30 C39 H39 121.3 . . ?
F12 C38 C39 115.6(8) . . ?
F12 C38 C33 120.0(5) . . ?
C39 C38 C33 124.1(7) . . ?
C34 C33 C32 117.1(3) . . ?
C37 C33 C38 112.7(4) . . ?
C34 C33 C42 122.1(4) . . ?
C37 C33 C42 124.2(4) . . ?
C32 C33 C42 120.8(4) . . ?
C38 C33 C42 122.0(4) . . ?
C33 C34 F10 118.2(4) . . ?
C33 C34 C35 125.3(4) . . ?
F10 C34 C35 116.5(5) . . ?
C30 C35 C34 119.6(4) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
F11 C37 C36 117.3(8) . . ?
F11 C37 C33 117.8(5) . . ?
C36 C37 C33 124.3(7) . . ?
C37 C36 C30 117.8(7) . . ?
C37 C36 H36 121.1 . . ?
C30 C36 H36 121.1 . . ?
O2 C40 O1 119.2(6) . . ?
O3 C40 O4 123.2(5) . . ?
O3 C40 C13 121.4(5) . . ?
O2 C40 C13 120.0(5) . . ?
O1 C40 C13 117.0(4) . . ?
O4 C40 C13 114.7(4) . . ?
C40 O1 H1O 109.5 . . ?
C40 O4 H4O 109.5 . . ?
O6 C41 O5 120.7(3) . . ?
O6 C41 C23 120.5(3) . . ?
O5 C41 C23 118.2(4) . . ?
O10 C42 O9 121.2(6) . . ?
O7 C42 O8 123.8(4) . . ?
O7 C42 C33 119.9(5) . . ?
O10 C42 C33 116.8(5) . . ?
O9 C42 C33 119.1(4) . . ?
O8 C42 C33 116.2(4) . . ?
C42 O7 H7O 109.5 . . ?
C42 O10 H10O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C3 0.5(5) 2_557 . . . ?
C10 C1 C2 C3 178.7(2) . . . . ?
C1 C2 C3 C3 -0.4(5) . . . 2_557 ?
C1 C2 C3 C4 179.5(2) . . . . ?
C2 C3 C4 C9 179.4(2) . . . . ?
C3 C3 C4 C9 -0.7(4) 2_557 . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C3 C4 C5 -179.1(3) 2_557 . . . ?
C9 C4 C5 C6 -0.9(4) . . . . ?
C3 C4 C5 C6 177.5(2) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C4 C5 C6 C20 -177.9(2) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C20 C6 C7 C8 178.5(2) . . . . ?
C5 C6 C7 C30 -178.9(2) . . . . ?
C20 C6 C7 C30 -0.8(4) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C30 C7 C8 C9 178.8(2) . . . . ?
C7 C8 C9 C4 -0.1(4) . . . . ?
C7 C8 C9 C9 -179.0(3) . . . 2_557 ?
C5 C4 C9 C8 0.8(4) . . . . ?
C3 C4 C9 C8 -177.6(2) . . . . ?
C5 C4 C9 C9 179.7(2) . . . 2_557 ?
C3 C4 C9 C9 1.3(4) . . . 2_557 ?
C2 C1 C10 C16 55.6(4) . . . . ?
C1 C1 C10 C16 -126.4(4) 2_557 . . . ?
C2 C1 C10 C15 122.9(4) . . . . ?
C1 C1 C10 C15 -59.1(5) 2_557 . . . ?
C2 C1 C10 C19 -119.6(4) . . . . ?
C1 C1 C10 C19 58.5(6) 2_557 . . . ?
C2 C1 C10 C11 -53.7(5) . . . . ?
C1 C1 C10 C11 124.4(5) 2_557 . . . ?
C15 C10 C11 C12 3.1(9) . . . . ?
C1 C10 C11 C12 179.5(6) . . . . ?
C10 C11 C12 F1 178.3(7) . . . . ?
C10 C11 C12 C13 -1.3(11) . . . . ?
C16 C10 C19 C18 2.3(9) . . . . ?
C1 C10 C19 C18 177.7(6) . . . . ?
C10 C19 C18 F3 -179.2(8) . . . . ?
C10 C19 C18 C13 2.4(12) . . . . ?
C13 C18 F3 F3 -174.9(12) . . . 5_667 ?
C19 C18 F3 F3 6.6(17) . . . 5_667 ?
F3 C18 C13 C17 175.5(8) . . . . ?
C19 C18 C13 C17 -6.0(11) . . . . ?
F3 C18 C13 C40 -1.5(12) . . . . ?
C19 C18 C13 C40 176.9(7) . . . . ?
F1 C12 C13 C14 179.0(7) . . . . ?
C11 C12 C13 C14 -1.5(10) . . . . ?
F1 C12 C13 C40 -1.6(10) . . . . ?
C11 C12 C13 C40 177.9(6) . . . . ?
C12 C13 C14 F2 178.8(7) . . . . ?
C40 C13 C14 F2 -0.6(10) . . . . ?
C12 C13 C14 C15 2.8(11) . . . . ?
C40 C13 C14 C15 -176.6(7) . . . . ?
C11 C10 C15 C14 -1.8(8) . . . . ?
C1 C10 C15 C14 -178.3(5) . . . . ?
F2 C14 C15 C10 -177.4(6) . . . . ?
C13 C14 C15 C10 -1.2(11) . . . . ?
C18 C13 C17 F4 -175.1(7) . . . . ?
C40 C13 C17 F4 1.9(9) . . . . ?
C18 C13 C17 C16 5.2(9) . . . . ?
C40 C13 C17 C16 -177.8(6) . . . . ?
C13 C17 C16 C10 -0.7(9) . . . . ?
F4 C17 C16 C10 179.5(6) . . . . ?
C19 C10 C16 C17 -3.2(8) . . . . ?
C1 C10 C16 C17 -178.5(5) . . . . ?
C5 C6 C20 C29 -119.6(6) . . . . ?
C7 C6 C20 C29 62.3(6) . . . . ?
C5 C6 C20 C25 -60.1(4) . . . . ?
C7 C6 C20 C25 121.8(4) . . . . ?
C5 C6 C20 C21 120.6(6) . . . . ?
C7 C6 C20 C21 -57.5(6) . . . . ?
C5 C6 C20 C26 48.7(5) . . . . ?
C7 C6 C20 C26 -129.4(5) . . . . ?
C25 C20 C21 C22 3.4(12) . . . . ?
C6 C20 C21 C22 -177.3(8) . . . . ?
C20 C21 C22 C23 -2.8(18) . . . . ?
C20 C21 C22 F5 -178.7(11) . . . . ?
C23 C22 F5 F5 139.7(12) . . . 7_656 ?
C21 C22 F5 F5 -44.0(19) . . . 7_656 ?
C26 C20 C29 C28 11.5(12) . . . . ?
C6 C20 C29 C28 179.9(9) . . . . ?
C20 C29 C28 C23 0.6(19) . . . . ?
C20 C29 C28 F8 174.2(11) . . . . ?
F8 C28 C23 C27 173.3(11) . . . . ?
C29 C28 C23 C27 -13.2(17) . . . . ?
F8 C28 C23 C41 5.7(17) . . . . ?
C29 C28 C23 C41 179.2(10) . . . . ?
F5 C22 C23 C24 175.0(11) . . . . ?
C21 C22 C23 C24 -0.9(16) . . . . ?
F5 C22 C23 C41 -3.1(16) . . . . ?
C21 C22 C23 C41 -179.0(10) . . . . ?
C22 C23 C24 F6 178.5(8) . . . . ?
C41 C23 C24 F6 -3.4(8) . . . . ?
C22 C23 C24 C25 4.1(10) . . . . ?
C41 C23 C24 C25 -177.8(5) . . . . ?
C21 C20 C25 C24 -0.5(8) . . . . ?
C6 C20 C25 C24 -179.8(4) . . . . ?
F6 C24 C25 C20 -178.0(5) . . . . ?
C23 C24 C25 C20 -3.6(9) . . . . ?
C28 C23 C27 C26 13.9(13) . . . . ?
C41 C23 C27 C26 -178.0(7) . . . . ?
C28 C23 C27 F7 -175.0(11) . . . . ?
C41 C23 C27 F7 -6.9(11) . . . . ?
F7 C27 C26 C20 -173.8(8) . . . . ?
C23 C27 C26 C20 -2.6(12) . . . . ?
C29 C20 C26 C27 -10.0(10) . . . . ?
C6 C20 C26 C27 -179.2(6) . . . . ?
C8 C7 C30 C35 122.0(3) . . . . ?
C6 C7 C30 C35 -58.7(4) . . . . ?
C8 C7 C30 C39 -127.0(4) . . . . ?
C6 C7 C30 C39 52.3(5) . . . . ?
C8 C7 C30 C36 63.0(5) . . . . ?
C6 C7 C30 C36 -117.7(5) . . . . ?
C8 C7 C30 C31 -53.8(4) . . . . ?
C6 C7 C30 C31 125.5(4) . . . . ?
C35 C30 C31 C32 0.1(7) . . . . ?
C7 C30 C31 C32 176.2(5) . . . . ?
C30 C31 C32 F9 176.1(5) . . . . ?
C30 C31 C32 C33 4.6(9) . . . . ?
C36 C30 C39 C38 -13.9(10) . . . . ?
C7 C30 C39 C38 176.5(7) . . . . ?
C30 C39 C38 F12 179.0(8) . . . . ?
C30 C39 C38 C33 5.1(13) . . . . ?
F9 C32 C33 C34 -178.6(6) . . . . ?
C31 C32 C33 C34 -7.5(9) . . . . ?
F9 C32 C33 C42 3.9(9) . . . . ?
C31 C32 C33 C42 175.1(5) . . . . ?
F12 C38 C33 C37 -166.6(9) . . . . ?
C39 C38 C33 C37 7.1(13) . . . . ?
F12 C38 C33 C42 1.9(12) . . . . ?
C39 C38 C33 C42 175.5(8) . . . . ?
C32 C33 C34 F10 -172.8(6) . . . . ?
C42 C33 C34 F10 4.6(8) . . . . ?
C32 C33 C34 C35 5.9(9) . . . . ?
C42 C33 C34 C35 -176.7(5) . . . . ?
C31 C30 C35 C34 -1.9(7) . . . . ?
C7 C30 C35 C34 -177.8(4) . . . . ?
C33 C34 C35 C30 -1.2(9) . . . . ?
F10 C34 C35 C30 177.5(5) . . . . ?
C38 C33 C37 F11 177.5(9) . . . . ?
C42 C33 C37 F11 9.3(12) . . . . ?
C38 C33 C37 C36 -11.6(13) . . . . ?
C42 C33 C37 C36 -179.8(8) . . . . ?
F11 C37 C36 C30 174.8(8) . . . . ?
C33 C37 C36 C30 3.9(14) . . . . ?
C39 C30 C36 C37 9.8(10) . . . . ?
C7 C30 C36 C37 179.5(7) . . . . ?
C17 C13 C40 O3 -150.9(9) . . . . ?
C18 C13 C40 O3 25.9(11) . . . . ?
C12 C13 C40 O2 -91.8(11) . . . . ?
C14 C13 C40 O2 87.6(12) . . . . ?
C12 C13 C40 O1 66.0(9) . . . . ?
C14 C13 C40 O1 -114.7(9) . . . . ?
C17 C13 C40 O4 38.1(8) . . . . ?
C18 C13 C40 O4 -145.1(7) . . . . ?
C28 C23 C41 O6 -141.5(10) . . . . ?
C22 C23 C41 O6 -20.7(10) . . . . ?
C24 C23 C41 O6 161.4(6) . . . . ?
C27 C23 C41 O6 51.6(7) . . . . ?
C28 C23 C41 O5 30.0(10) . . . . ?
C22 C23 C41 O5 150.8(8) . . . . ?
C24 C23 C41 O5 -27.1(7) . . . . ?
C27 C23 C41 O5 -136.9(7) . . . . ?
C34 C33 C42 O7 -35.5(11) . . . . ?
C32 C33 C42 O7 141.8(10) . . . . ?
C37 C33 C42 O10 87.2(13) . . . . ?
C38 C33 C42 O10 -79.9(13) . . . . ?
C37 C33 C42 O9 -73.6(12) . . . . ?
C38 C33 C42 O9 119.3(12) . . . . ?
C34 C33 C42 O8 140.9(7) . . . . ?
C32 C33 C42 O8 -41.8(8) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1O O9 . . 4_656 2.647(11) 0.820 1.832 172.3 no
O4 H4O O8 . . 4_656 2.672(9) 0.820 1.858 172.0 no
O5 H5O O6 . . 2_656 2.625(5) 0.820 1.813 170.3 no
O7 H7O O2 . . 4_646 2.770(15) 0.820 2.025 151.0 no
O7 H7O O3 . . 4_646 2.613(13) 0.820 1.821 161.9 no
O10 H10O O2 . . 4_646 2.599(13) 0.820(9) 1.800(9) 164.3(10) no
O10 H10O O3 . . 4_646 2.820(12) 0.820(9) 2.014(9) 167.3(12) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
hexakis(4-carboxy-3,5-difluorophenyl)triphenylene
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, methyl benzoate'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_TpMe-1
_database_code_depnum_ccdc_archive 'CCDC 1578416'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;

#==============================================================================

# start Validation Reply Form 
_vrf_PLAT312_TpMe-1              
; 
PROBLEM: Strange C-O-H Geometry (C-O  <   1.25 Ang) .....        O15 Check 
RESPONSE: due to disorder of the carboxyl groups 
;
# end Validation Reply Form
#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C80 H68 O14'
_chemical_formula_moiety         'C72 H60 O12, C8 H8 O2'
_chemical_formula_weight         1253.41
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   27.8455(3)
_cell_length_b                   22.4501(2)
_cell_length_c                   29.8331(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.3352(9)
_cell_angle_gamma                90
_cell_volume                     18568.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24397
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      75.80
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    0.897
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7456.00
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.5a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  XtaLAB200
_diffrn_reflns_number            54132
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_theta_max         76.119
_diffrn_reflns_theta_min         3.794
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             18891
_reflns_number_gt                15382
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2926
_refine_ls_wR_factor_gt          0.2811
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         18891
_refine_ls_number_parameters     950
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1811P)²+18.0017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.84278(14) 0.14772(15) 0.68089(9) 0.1363(16) Uani 1 1 d . . . . .
H1O H 0.8607 0.1360 0.7025 0.164 Uiso 1 1 calc R U . . .
O2 O 0.80673(10) 0.18622(15) 0.73465(8) 0.1070(10) Uani 1 1 d . . . . .
C36 C 0.82689(11) 0.52661(11) 0.67692(9) 0.0588(7) Uani 1 1 d . . . . .
O3 O 0.85947(18) 0.49570(19) 0.70249(18) 0.0742(15) Uani 0.4365 1 d . . P A 2
O4 O 0.83184(15) 0.57918(15) 0.67096(14) 0.0566(11) Uani 0.4365 1 d . . P A 2
H4O H 0.8523 0.5923 0.6899 0.068 Uiso 0.4365 1 calc R U P A 2
O5 O 0.80346(15) 0.5584(2) 0.70919(15) 0.0870(13) Uani 0.5635 1 d . . P A 1
H5O H 0.8233 0.5781 0.7249 0.104 Uiso 0.5635 1 calc R U P A 1
O6 O 0.86668(12) 0.53231(17) 0.67393(12) 0.0621(9) Uani 0.5635 1 d . . P A 1
C45 C 0.57246(11) 0.76441(10) 0.45260(10) 0.0621(8) Uani 1 1 d . . . . .
O7 O 0.5987(2) 0.79131(16) 0.4785(2) 0.099(2) Uani 0.4755 1 d . . P B 2
O8 O 0.5347(2) 0.79014(15) 0.4287(2) 0.0927(19) Uani 0.4755 1 d . . P B 2
H8O H 0.5373 0.8265 0.4305 0.111 Uiso 0.4755 1 calc R U P B 2
O9 O 0.54057(17) 0.79182(14) 0.47085(19) 0.0782(13) Uani 0.5245 1 d . . P B 1
H9O H 0.5458 0.8277 0.4699 0.094 Uiso 0.5245 1 calc R U P B 1
O10 O 0.60919(14) 0.79133(13) 0.43748(18) 0.0684(11) Uani 0.5245 1 d . . P B 1
C53 C 0.40038(9) 0.59908(11) 0.27773(8) 0.0507(6) Uani 1 1 d . . . . .
O11 O 0.36024(10) 0.61476(17) 0.28762(9) 0.0706(9) Uani 0.6624 1 d . . P C 1
H11O H 0.3455 0.6309 0.2658 0.085 Uiso 0.6624 1 calc R U P C 1
O12 O 0.41302(10) 0.60418(13) 0.23756(8) 0.0540(6) Uani 0.6624 1 d . . P C 1
O13 O 0.3974(3) 0.6584(3) 0.2819(2) 0.090(3) Uani 0.3375 1 d . . P C 2
H13O H 0.3782 0.6716 0.2618 0.108 Uiso 0.3375 1 calc R U P C 2
O14 O 0.3778(3) 0.5728(3) 0.2497(3) 0.098(3) Uani 0.3375 1 d . . P C 2
C63 C 0.41248(11) 0.10751(12) 0.26589(10) 0.0633(8) Uani 1 1 d . . . . .
O15 O 0.42852(15) 0.0812(2) 0.23788(15) 0.0802(13) Uani 0.5418 1 d . . P D 1
H15O H 0.4067 0.0684 0.2202 0.096 Uiso 0.5418 1 calc R U P D 1
O16 O 0.36425(15) 0.11756(19) 0.26657(16) 0.0793(13) Uani 0.5418 1 d . . P D 1
O17 O 0.41762(18) 0.04430(16) 0.26712(17) 0.0770(16) Uani 0.4582 1 d . . P D 2
H17O H 0.4002 0.0295 0.2464 0.092 Uiso 0.4582 1 calc R U P D 2
O18 O 0.39470(18) 0.12963(16) 0.23399(14) 0.0670(14) Uani 0.4582 1 d . . P D 2
C72 C 0.57337(13) -0.06466(10) 0.45402(10) 0.0672(9) Uani 1 1 d . . . . .
O19 O 0.53731(19) -0.09349(14) 0.42987(17) 0.0737(14) Uani 0.4605 1 d . . P E 2
O20 O 0.5975(2) -0.09008(16) 0.4843(2) 0.100(2) Uani 0.4605 1 d . . P E 2
H20O H 0.5949 -0.1262 0.4808 0.119 Uiso 0.4605 1 calc R U P E 2
O21 O 0.54675(16) -0.09213(14) 0.47210(15) 0.0710(10) Uani 0.5395 1 d . . P E 1
O22 O 0.61231(15) -0.09021(13) 0.43559(16) 0.0745(11) Uani 0.5395 1 d . . P E 1
H22O H 0.6109 -0.1265 0.4379 0.089 Uiso 0.5395 1 calc R U P E 1
O23 O 0.90372(17) 0.28855(18) 0.72455(16) 0.1440(14) Uani 1 1 d . . . . .
O24 O 0.90495(18) 0.38624(17) 0.71512(16) 0.1421(14) Uani 1 1 d . . . . .
C1 C 0.65406(7) 0.28991(7) 0.54038(6) 0.0340(4) Uani 1 1 d . . . . .
H1 H 0.6519 0.2487 0.5430 0.041 Uiso 1 1 calc R U . . .
C2 C 0.68871(7) 0.31978(8) 0.56793(6) 0.0333(4) Uani 1 1 d . . . . .
C3 C 0.69259(7) 0.38241(8) 0.56414(6) 0.0341(4) Uani 1 1 d . . . . .
C4 C 0.66027(7) 0.41153(7) 0.53361(6) 0.0341(4) Uani 1 1 d . . . . .
H4 H 0.6624 0.4527 0.5313 0.041 Uiso 1 1 calc R U . . .
C5 C 0.62442(7) 0.38178(7) 0.50592(6) 0.0320(4) Uani 1 1 d . . . . .
C6 C 0.59014(7) 0.41406(7) 0.47465(6) 0.0319(4) Uani 1 1 d . . . . .
C7 C 0.58749(7) 0.47651(7) 0.47511(6) 0.0343(4) Uani 1 1 d . . . . .
H7 H 0.6069 0.4972 0.4969 0.041 Uiso 1 1 calc R U . . .
C8 C 0.55739(7) 0.50854(7) 0.44472(7) 0.0341(4) Uani 1 1 d . . . . .
C9 C 0.52686(7) 0.47706(7) 0.41197(7) 0.0338(4) Uani 1 1 d . . . . .
C10 C 0.52829(7) 0.41535(8) 0.41214(7) 0.0345(4) Uani 1 1 d . . . . .
H10 H 0.5079 0.3948 0.3911 0.041 Uiso 1 1 calc R U . . .
C11 C 0.55933(7) 0.38249(7) 0.44293(6) 0.0327(4) Uani 1 1 d . . . . .
C12 C 0.55974(7) 0.31740(7) 0.44285(6) 0.0336(4) Uani 1 1 d . . . . .
C13 C 0.53262(7) 0.28398(7) 0.40959(7) 0.0362(5) Uani 1 1 d . . . . .
H13 H 0.5148 0.3042 0.3864 0.043 Uiso 1 1 calc R U . . .
C14 C 0.53118(8) 0.22231(8) 0.40976(7) 0.0382(5) Uani 1 1 d . . . . .
C15 C 0.55815(8) 0.19129(8) 0.44522(7) 0.0404(5) Uani 1 1 d . . . . .
C16 C 0.58558(8) 0.22402(8) 0.47757(7) 0.0391(5) Uani 1 1 d . . . . .
H16 H 0.6031 0.2036 0.5008 0.047 Uiso 1 1 calc R U . . .
C17 C 0.58827(7) 0.28648(7) 0.47698(6) 0.0344(4) Uani 1 1 d . . . . .
C18 C 0.62192(7) 0.31918(7) 0.50851(6) 0.0325(4) Uani 1 1 d . . . . .
C19 C 0.72101(7) 0.28398(8) 0.60046(7) 0.0367(4) Uani 1 1 d . . . . .
C20 C 0.70172(9) 0.25112(10) 0.63346(9) 0.0506(6) Uani 1 1 d . . . . .
H20 H 0.6685 0.2510 0.6347 0.061 Uiso 1 1 calc R U . . .
C21 C 0.73066(9) 0.21790(11) 0.66512(9) 0.0558(6) Uani 1 1 d . . . . .
C22 C 0.78002(9) 0.21668(10) 0.66130(8) 0.0482(5) Uani 1 1 d . . . . .
C23 C 0.80008(10) 0.24655(13) 0.62708(9) 0.0611(7) Uani 1 1 d . . . . .
C24 C 0.76994(9) 0.28176(12) 0.59756(9) 0.0540(6) Uani 1 1 d . . . . .
H24 H 0.7833 0.3041 0.5756 0.065 Uiso 1 1 calc R U . . .
C25 C 0.70702(12) 0.18562(19) 0.70169(15) 0.1002(15) Uani 1 1 d . . . . .
H25A H 0.7145 0.1439 0.7006 0.120 Uiso 1 1 calc R U . . .
H25B H 0.6727 0.1910 0.6972 0.120 Uiso 1 1 calc R U . . .
H25C H 0.7188 0.2014 0.7305 0.120 Uiso 1 1 calc R U . . .
C26 C 0.85265(12) 0.2415(2) 0.61966(15) 0.1029(15) Uani 1 1 d . . . . .
H26A H 0.8603 0.2006 0.6139 0.124 Uiso 1 1 calc R U . . .
H26B H 0.8719 0.2550 0.6460 0.124 Uiso 1 1 calc R U . . .
H26C H 0.8593 0.2655 0.5943 0.124 Uiso 1 1 calc R U . . .
C27 C 0.81256(9) 0.18156(12) 0.69407(9) 0.0545(6) Uani 1 1 d . . . . .
C28 C 0.72797(7) 0.41871(8) 0.59351(7) 0.0369(4) Uani 1 1 d . . . . .
C29 C 0.73348(8) 0.41111(9) 0.63976(7) 0.0430(5) Uani 1 1 d . . . . .
H29 H 0.7155 0.3820 0.6528 0.052 Uiso 1 1 calc R U . . .
C30 C 0.76531(9) 0.44590(10) 0.66715(8) 0.0495(6) Uani 1 1 d . . . . .
C31 C 0.79180(8) 0.48983(9) 0.64743(8) 0.0456(5) Uani 1 1 d . . . . .
C32 C 0.78687(8) 0.49898(9) 0.60081(8) 0.0435(5) Uani 1 1 d . . . . .
C33 C 0.75471(8) 0.46256(9) 0.57468(7) 0.0404(5) Uani 1 1 d . . . . .
H33 H 0.7511 0.4679 0.5436 0.049 Uiso 1 1 calc R U . . .
C34 C 0.76994(14) 0.43402(15) 0.71706(9) 0.0776(10) Uani 1 1 d . . . . .
H34A H 0.8031 0.4264 0.7272 0.093 Uiso 1 1 calc R U . . .
H34B H 0.7508 0.3999 0.7233 0.093 Uiso 1 1 calc R U . . .
H34C H 0.7589 0.4681 0.7326 0.093 Uiso 1 1 calc R U . . .
C35 C 0.81489(10) 0.54558(12) 0.57779(9) 0.0594(7) Uani 1 1 d . . . . .
H35A H 0.8487 0.5363 0.5819 0.071 Uiso 1 1 calc R U . . .
H35B H 0.8094 0.5839 0.5906 0.071 Uiso 1 1 calc R U . . .
H35C H 0.8044 0.5462 0.5462 0.071 Uiso 1 1 calc R U . . .
C37 C 0.56063(7) 0.57488(8) 0.44624(7) 0.0361(4) Uani 1 1 d . . . . .
C38 C 0.55992(8) 0.60441(9) 0.48691(8) 0.0427(5) Uani 1 1 d . . . . .
H38 H 0.5559 0.5826 0.5128 0.051 Uiso 1 1 calc R U . . .
C39 C 0.56505(9) 0.66603(9) 0.49006(9) 0.0483(5) Uani 1 1 d . . . . .
C40 C 0.56983(9) 0.69800(8) 0.45060(9) 0.0490(6) Uani 1 1 d . . . . .
C41 C 0.57192(10) 0.66939(9) 0.40933(8) 0.0526(6) Uani 1 1 d . . . . .
C42 C 0.56717(8) 0.60780(8) 0.40806(7) 0.0435(5) Uani 1 1 d . . . . .
H42 H 0.5684 0.5881 0.3808 0.052 Uiso 1 1 calc R U . . .
C43 C 0.56673(15) 0.69526(12) 0.53553(11) 0.0798(10) Uani 1 1 d . . . . .
H43A H 0.5617 0.6658 0.5579 0.096 Uiso 1 1 calc R U . . .
H43B H 0.5419 0.7250 0.5352 0.096 Uiso 1 1 calc R U . . .
H43C H 0.5977 0.7136 0.5424 0.096 Uiso 1 1 calc R U . . .
C44 C 0.57895(18) 0.70227(12) 0.36620(11) 0.0912(13) Uani 1 1 d . . . . .
H44A H 0.6087 0.7241 0.3698 0.109 Uiso 1 1 calc R U . . .
H44B H 0.5526 0.7294 0.3594 0.109 Uiso 1 1 calc R U . . .
H44C H 0.5800 0.6742 0.3420 0.109 Uiso 1 1 calc R U . . .
C46 C 0.49403(7) 0.50834(8) 0.37740(7) 0.0365(4) Uani 1 1 d . . . . .
C47 C 0.46511(7) 0.55513(8) 0.38941(7) 0.0380(4) Uani 1 1 d . . . . .
H47 H 0.4655 0.5658 0.4196 0.046 Uiso 1 1 calc R U . . .
C48 C 0.43555(8) 0.58639(9) 0.35719(8) 0.0415(5) Uani 1 1 d . . . . .
C49 C 0.43415(8) 0.56846(9) 0.31199(7) 0.0424(5) Uani 1 1 d . . . . .
C50 C 0.46298(9) 0.52107(10) 0.29902(8) 0.0487(6) Uani 1 1 d . . . . .
C51 C 0.49264(8) 0.49211(9) 0.33254(7) 0.0448(5) Uani 1 1 d . . . . .
H51 H 0.5121 0.4609 0.3245 0.054 Uiso 1 1 calc R U . . .
C52 C 0.40839(11) 0.63919(12) 0.37281(10) 0.0605(7) Uani 1 1 d . . . . .
H52A H 0.4193 0.6479 0.4036 0.073 Uiso 1 1 calc R U . . .
H52B H 0.3745 0.6303 0.3705 0.073 Uiso 1 1 calc R U . . .
H52C H 0.4140 0.6731 0.3544 0.073 Uiso 1 1 calc R U . . .
C54 C 0.46413(13) 0.50020(15) 0.25133(9) 0.0736(9) Uani 1 1 d . . . . .
H54A H 0.4851 0.4664 0.2507 0.088 Uiso 1 1 calc R U . . .
H54B H 0.4758 0.5317 0.2335 0.088 Uiso 1 1 calc R U . . .
H54C H 0.4322 0.4892 0.2393 0.088 Uiso 1 1 calc R U . . .
C55 C 0.50085(8) 0.19145(8) 0.37301(7) 0.0414(5) Uani 1 1 d . . . . .
C56 C 0.50731(8) 0.20339(8) 0.32835(7) 0.0434(5) Uani 1 1 d . . . . .
H56 H 0.5311 0.2304 0.3219 0.052 Uiso 1 1 calc R U . . .
C57 C 0.47934(9) 0.17624(9) 0.29291(8) 0.0473(6) Uani 1 1 d . . . . .
C58 C 0.44386(10) 0.13628(9) 0.30324(8) 0.0520(6) Uani 1 1 d . . . . .
C59 C 0.43570(10) 0.12392(10) 0.34809(9) 0.0580(7) Uani 1 1 d . . . . .
C60 C 0.46481(10) 0.15188(9) 0.38263(8) 0.0515(6) Uani 1 1 d . . . . .
H60 H 0.4600 0.1439 0.4125 0.062 Uiso 1 1 calc R U . . .
C61 C 0.48829(11) 0.19135(12) 0.24517(9) 0.0614(7) Uani 1 1 d . . . . .
H61A H 0.5163 0.2162 0.2453 0.074 Uiso 1 1 calc R U . . .
H61B H 0.4608 0.2121 0.2309 0.074 Uiso 1 1 calc R U . . .
H61C H 0.4934 0.1554 0.2289 0.074 Uiso 1 1 calc R U . . .
C62 C 0.39683(14) 0.08205(16) 0.36023(11) 0.0907(13) Uani 1 1 d . . . . .
H62A H 0.3929 0.0857 0.3917 0.109 Uiso 1 1 calc R U . . .
H62B H 0.4057 0.0419 0.3537 0.109 Uiso 1 1 calc R U . . .
H62C H 0.3670 0.0919 0.3430 0.109 Uiso 1 1 calc R U . . .
C64 C 0.56165(9) 0.12519(8) 0.44704(7) 0.0451(6) Uani 1 1 d . . . . .
C65 C 0.56939(10) 0.09217(9) 0.40915(8) 0.0547(7) Uani 1 1 d . . . . .
H65 H 0.5712 0.1118 0.3819 0.066 Uiso 1 1 calc R U . . .
C66 C 0.57459(12) 0.03058(10) 0.41061(9) 0.0659(8) Uani 1 1 d . . . . .
C67 C 0.57113(11) 0.00185(9) 0.45212(9) 0.0591(7) Uani 1 1 d . . . . .
C68 C 0.56428(10) 0.03401(9) 0.49106(8) 0.0526(6) Uani 1 1 d . . . . .
C69 C 0.55942(9) 0.09576(8) 0.48780(8) 0.0477(6) Uani 1 1 d . . . . .
H69 H 0.5546 0.1177 0.5134 0.057 Uiso 1 1 calc R U . . .
C70 C 0.5829(2) -0.00181(12) 0.36787(11) 0.1015(15) Uani 1 1 d . . . . .
H70A H 0.5856 0.0265 0.3441 0.122 Uiso 1 1 calc R U . . .
H70B H 0.5563 -0.0281 0.3598 0.122 Uiso 1 1 calc R U . . .
H70C H 0.6122 -0.0246 0.3724 0.122 Uiso 1 1 calc R U . . .
C71 C 0.56294(13) 0.00514(10) 0.53664(9) 0.0662(8) Uani 1 1 d . . . . .
H71A H 0.5566 0.0349 0.5584 0.079 Uiso 1 1 calc R U . . .
H71B H 0.5935 -0.0134 0.5453 0.079 Uiso 1 1 calc R U . . .
H71C H 0.5379 -0.0244 0.5351 0.079 Uiso 1 1 calc R U . . .
C73 C 0.9269(3) 0.3500(3) 0.7874(3) 0.140(2) Uani 1 1 d . . . . .
C74 C 0.9352(4) 0.4060(3) 0.8033(3) 0.209(5) Uani 1 1 d . . . . .
H74 H 0.9309 0.4386 0.7841 0.250 Uiso 1 1 calc R U . . .
C75 C 0.9500(6) 0.4139(5) 0.8479(4) 0.269(7) Uani 1 1 d . . . . .
H75 H 0.9577 0.4517 0.8591 0.323 Uiso 1 1 calc R U . . .
C76 C 0.9533(6) 0.3648(4) 0.8762(4) 0.264(7) Uani 1 1 d . . . . .
H76 H 0.9598 0.3715 0.9069 0.317 Uiso 1 1 calc R U . . .
C77 C 0.9480(3) 0.3110(3) 0.8628(3) 0.162(3) Uani 1 1 d . . . . .
H77 H 0.9539 0.2793 0.8826 0.194 Uiso 1 1 calc R U . . .
C78 C 0.9331(2) 0.3014(3) 0.8178(2) 0.132(2) Uani 1 1 d . . . . .
H78 H 0.9272 0.2628 0.8074 0.158 Uiso 1 1 calc R U . . .
C79 C 0.9110(2) 0.3383(2) 0.7402(2) 0.1197(17) Uani 1 1 d . . . . .
C80 C 0.8874(3) 0.3777(3) 0.6669(2) 0.149(2) Uani 1 1 d . . . . .
H80A H 0.8599 0.3518 0.6647 0.179 Uiso 1 1 calc R U . . .
H80B H 0.9126 0.3603 0.6513 0.179 Uiso 1 1 calc R U . . .
H80C H 0.8785 0.4156 0.6537 0.179 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.5a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C27 1.225(4) . ?
O1 H1O 0.8200 . ?
O2 C27 1.241(4) . ?
C36 O6 1.127(4) . ?
C36 O4 1.203(4) . ?
C36 O3 1.326(5) . ?
C36 O5 1.407(5) . ?
C36 C31 1.500(3) . ?
O4 H4O 0.8200 . ?
O5 H5O 0.8200 . ?
C45 O7 1.179(5) . ?
C45 O9 1.246(5) . ?
C45 O10 1.304(5) . ?
C45 O8 1.344(5) . ?
C45 C40 1.494(3) . ?
O8 H8O 0.8200 . ?
O9 H9O 0.8200 . ?
C53 O14 1.160(6) . ?
C53 O11 1.233(4) . ?
C53 O12 1.285(4) . ?
C53 O13 1.341(6) . ?
C53 C49 1.491(2) . ?
O11 H11O 0.8200 . ?
O13 H13O 0.8200 . ?
C63 O18 1.144(4) . ?
C63 O15 1.148(5) . ?
C63 O16 1.364(5) . ?
C63 O17 1.426(4) . ?
C63 C58 1.497(3) . ?
O15 H15O 0.8200 . ?
O17 H17O 0.8200 . ?
C72 O21 1.138(5) . ?
C72 O20 1.217(5) . ?
C72 O19 1.346(5) . ?
C72 O22 1.385(5) . ?
C72 C67 1.495(3) . ?
O20 H20O 0.8200 . ?
O22 H22O 0.8200 . ?
O23 C79 1.220(6) . ?
O24 C79 1.313(7) . ?
O24 C80 1.487(8) . ?
C1 C2 1.381(2) . ?
C1 C18 1.407(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.416(2) . ?
C2 C19 1.495(2) . ?
C3 C4 1.383(2) . ?
C3 C28 1.497(2) . ?
C4 C5 1.404(2) . ?
C4 H4 0.9300 . ?
C5 C18 1.410(2) . ?
C5 C6 1.463(2) . ?
C6 C7 1.404(2) . ?
C6 C11 1.408(2) . ?
C7 C8 1.379(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.422(2) . ?
C8 C37 1.493(2) . ?
C9 C10 1.386(2) . ?
C9 C46 1.489(2) . ?
C10 C11 1.410(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.461(2) . ?
C12 C13 1.407(2) . ?
C12 C17 1.414(2) . ?
C13 C14 1.385(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.421(2) . ?
C14 C55 1.491(2) . ?
C15 C16 1.385(2) . ?
C15 C64 1.488(2) . ?
C16 C17 1.404(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.462(2) . ?
C19 C24 1.374(3) . ?
C19 C20 1.378(3) . ?
C20 C21 1.399(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(4) . ?
C21 C25 1.511(4) . ?
C22 C23 1.382(4) . ?
C22 C27 1.494(3) . ?
C23 C24 1.403(3) . ?
C23 C26 1.505(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 C29 1.385(3) . ?
C28 C33 1.385(3) . ?
C29 C30 1.389(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(3) . ?
C30 C34 1.506(3) . ?
C31 C32 1.400(3) . ?
C32 C33 1.396(3) . ?
C32 C35 1.508(3) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 C42 1.384(3) . ?
C37 C38 1.384(3) . ?
C38 C39 1.393(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(4) . ?
C39 C43 1.504(4) . ?
C40 C41 1.395(4) . ?
C41 C42 1.389(3) . ?
C41 C44 1.512(4) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C46 C51 1.384(3) . ?
C46 C47 1.391(3) . ?
C47 C48 1.395(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.404(3) . ?
C48 C52 1.503(3) . ?
C49 C50 1.409(3) . ?
C50 C51 1.397(3) . ?
C50 C54 1.501(4) . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.387(3) . ?
C55 C60 1.390(3) . ?
C56 C57 1.394(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.390(4) . ?
C57 C61 1.507(4) . ?
C58 C59 1.406(4) . ?
C59 C60 1.399(3) . ?
C59 C62 1.503(4) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 C65 1.385(3) . ?
C64 C69 1.390(3) . ?
C65 C66 1.391(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.407(4) . ?
C66 C70 1.504(4) . ?
C67 C68 1.396(4) . ?
C68 C69 1.395(3) . ?
C68 C71 1.510(4) . ?
C69 H69 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C73 C74 1.357(9) . ?
C73 C78 1.419(9) . ?
C73 C79 1.459(9) . ?
C74 C75 1.369(13) . ?
C74 H74 0.9300 . ?
C75 C76 1.386(12) . ?
C75 H75 0.9300 . ?
C76 C77 1.276(11) . ?
C76 H76 0.9300 . ?
C77 C78 1.385(9) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?

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
C27 O1 H1O 109.5 . . ?
O4 C36 O3 121.1(3) . . ?
O6 C36 O5 121.2(3) . . ?
O6 C36 C31 127.4(3) . . ?
O4 C36 C31 122.0(2) . . ?
O3 C36 C31 115.0(2) . . ?
O5 C36 C31 111.2(3) . . ?
C36 O4 H4O 109.5 . . ?
C36 O5 H5O 109.5 . . ?
O9 C45 O10 122.4(3) . . ?
O7 C45 O8 122.2(3) . . ?
O7 C45 C40 124.2(3) . . ?
O9 C45 C40 118.4(3) . . ?
O10 C45 C40 119.1(3) . . ?
O8 C45 C40 112.0(2) . . ?
C45 O8 H8O 109.5 . . ?
C45 O9 H9O 109.5 . . ?
O11 C53 O12 122.0(2) . . ?
O14 C53 O13 122.5(4) . . ?
O14 C53 C49 121.7(3) . . ?
O11 C53 C49 119.7(2) . . ?
O12 C53 C49 118.0(2) . . ?
O13 C53 C49 115.8(3) . . ?
C53 O11 H11O 109.5 . . ?
C53 O13 H13O 109.5 . . ?
O15 C63 O16 123.1(3) . . ?
O18 C63 O17 119.2(3) . . ?
O18 C63 C58 127.5(3) . . ?
O15 C63 C58 121.6(3) . . ?
O16 C63 C58 115.2(3) . . ?
O17 C63 C58 111.1(2) . . ?
C63 O15 H15O 109.5 . . ?
C63 O17 H17O 109.5 . . ?
O20 C72 O19 120.3(3) . . ?
O21 C72 O22 122.2(3) . . ?
O21 C72 C67 122.2(4) . . ?
O20 C72 C67 121.0(3) . . ?
O19 C72 C67 115.7(3) . . ?
O22 C72 C67 115.5(3) . . ?
C72 O20 H20O 109.5 . . ?
C72 O22 H22O 109.5 . . ?
C79 O24 C80 117.3(5) . . ?
C2 C1 C18 122.73(16) . . ?
C2 C1 H1 118.6 . . ?
C18 C1 H1 118.6 . . ?
C1 C2 C3 119.27(14) . . ?
C1 C2 C19 118.04(15) . . ?
C3 C2 C19 122.69(15) . . ?
C4 C3 C2 118.17(15) . . ?
C4 C3 C28 118.71(15) . . ?
C2 C3 C28 123.01(15) . . ?
C3 C4 C5 123.09(15) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C18 118.55(14) . . ?
C4 C5 C6 121.70(15) . . ?
C18 C5 C6 119.75(14) . . ?
C7 C6 C11 118.68(15) . . ?
C7 C6 C5 121.33(15) . . ?
C11 C6 C5 119.98(15) . . ?
C8 C7 C6 122.93(15) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C7 C8 C9 118.74(15) . . ?
C7 C8 C37 117.97(15) . . ?
C9 C8 C37 123.20(15) . . ?
C10 C9 C8 118.63(15) . . ?
C10 C9 C46 119.31(15) . . ?
C8 C9 C46 122.05(15) . . ?
C9 C10 C11 122.76(15) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C6 C11 C10 118.21(15) . . ?
C6 C11 C12 120.00(14) . . ?
C10 C11 C12 121.79(14) . . ?
C13 C12 C17 118.36(15) . . ?
C13 C12 C11 122.05(14) . . ?
C17 C12 C11 119.59(14) . . ?
C14 C13 C12 122.98(15) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C15 118.63(15) . . ?
C13 C14 C55 118.44(15) . . ?
C15 C14 C55 122.93(15) . . ?
C16 C15 C14 118.54(16) . . ?
C16 C15 C64 118.28(15) . . ?
C14 C15 C64 122.97(15) . . ?
C15 C16 C17 123.20(16) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C12 118.17(15) . . ?
C16 C17 C18 121.67(15) . . ?
C12 C17 C18 120.02(15) . . ?
C1 C18 C5 118.12(14) . . ?
C1 C18 C17 121.98(15) . . ?
C5 C18 C17 119.82(14) . . ?
C24 C19 C20 118.69(18) . . ?
C24 C19 C2 121.27(19) . . ?
C20 C19 C2 120.03(19) . . ?
C19 C20 C21 122.0(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 117.8(2) . . ?
C22 C21 C25 123.4(2) . . ?
C20 C21 C25 118.8(2) . . ?
C23 C22 C21 121.45(19) . . ?
C23 C22 C27 118.5(2) . . ?
C21 C22 C27 120.1(2) . . ?
C22 C23 C24 118.5(2) . . ?
C22 C23 C26 122.5(2) . . ?
C24 C23 C26 118.9(3) . . ?
C19 C24 C23 121.3(2) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 O2 121.4(2) . . ?
O1 C27 C22 120.7(2) . . ?
O2 C27 C22 117.9(2) . . ?
C29 C28 C33 118.56(17) . . ?
C29 C28 C3 121.48(18) . . ?
C33 C28 C3 119.92(17) . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 118.9(2) . . ?
C29 C30 C34 118.3(2) . . ?
C31 C30 C34 122.8(2) . . ?
C30 C31 C32 121.07(18) . . ?
C30 C31 C36 118.9(2) . . ?
C32 C31 C36 120.0(2) . . ?
C33 C32 C31 117.9(2) . . ?
C33 C32 C35 119.0(2) . . ?
C31 C32 C35 123.16(18) . . ?
C28 C33 C32 122.1(2) . . ?
C28 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C42 C37 C38 118.64(17) . . ?
C42 C37 C8 121.33(19) . . ?
C38 C37 C8 119.92(18) . . ?
C37 C38 C39 121.7(2) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 118.1(2) . . ?
C38 C39 C43 119.3(2) . . ?
C40 C39 C43 122.6(2) . . ?
C41 C40 C39 121.53(18) . . ?
C41 C40 C45 119.3(2) . . ?
C39 C40 C45 119.2(2) . . ?
C42 C41 C40 118.1(2) . . ?
C42 C41 C44 118.8(2) . . ?
C40 C41 C44 123.1(2) . . ?
C37 C42 C41 121.9(2) . . ?
C37 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 C46 C47 118.88(17) . . ?
C51 C46 C9 120.38(18) . . ?
C47 C46 C9 120.73(18) . . ?
C46 C47 C48 121.4(2) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C49 118.63(19) . . ?
C47 C48 C52 117.7(2) . . ?
C49 C48 C52 123.64(18) . . ?
C48 C49 C50 120.98(17) . . ?
C48 C49 C53 119.0(2) . . ?
C50 C49 C53 120.0(2) . . ?
C51 C50 C49 118.0(2) . . ?
C51 C50 C54 118.0(2) . . ?
C49 C50 C54 123.99(19) . . ?
C46 C51 C50 122.1(2) . . ?
C46 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 118.85(18) . . ?
C56 C55 C14 120.08(19) . . ?
C60 C55 C14 121.0(2) . . ?
C55 C56 C57 122.1(2) . . ?
C55 C56 H56 119.0 . . ?
C57 C56 H56 119.0 . . ?
C58 C57 C56 118.2(2) . . ?
C58 C57 C61 122.55(19) . . ?
C56 C57 C61 119.3(2) . . ?
C57 C58 C59 121.31(18) . . ?
C57 C58 C63 119.4(2) . . ?
C59 C58 C63 119.2(2) . . ?
C60 C59 C58 118.6(2) . . ?
C60 C59 C62 119.0(3) . . ?
C58 C59 C62 122.5(2) . . ?
C55 C60 C59 121.0(2) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C64 C69 118.84(18) . . ?
C65 C64 C15 121.2(2) . . ?
C69 C64 C15 119.8(2) . . ?
C64 C65 C66 122.0(2) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 H65 119.0 . . ?
C65 C66 C67 117.9(2) . . ?
C65 C66 C70 118.5(2) . . ?
C67 C66 C70 123.6(2) . . ?
C68 C67 C66 121.40(19) . . ?
C68 C67 C72 119.6(2) . . ?
C66 C67 C72 119.0(2) . . ?
C69 C68 C67 118.4(2) . . ?
C69 C68 C71 118.6(2) . . ?
C67 C68 C71 122.97(19) . . ?
C64 C69 C68 121.4(2) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C66 C70 H70A 109.5 . . ?
C66 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C66 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C73 C78 118.9(8) . . ?
C74 C73 C79 122.0(7) . . ?
C78 C73 C79 119.1(6) . . ?
C73 C74 C75 119.0(9) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C74 C75 C76 119.1(10) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 H75 120.5 . . ?
C77 C76 C75 124.3(10) . . ?
C77 C76 H76 117.8 . . ?
C75 C76 H76 117.8 . . ?
C76 C77 C78 117.7(9) . . ?
C76 C77 H77 121.1 . . ?
C78 C77 H77 121.1 . . ?
C77 C78 C73 120.6(6) . . ?
C77 C78 H78 119.7 . . ?
C73 C78 H78 119.7 . . ?
O23 C79 O24 121.6(6) . . ?
O23 C79 C73 124.0(6) . . ?
O24 C79 C73 114.4(5) . . ?
O24 C80 H80A 109.5 . . ?
O24 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O24 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 C1 C2 C3 -0.3(3) . . . . ?
C18 C1 C2 C19 -179.8(2) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C19 C2 C3 C4 -178.7(2) . . . . ?
C1 C2 C3 C28 178.0(2) . . . . ?
C19 C2 C3 C28 -2.5(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C28 C3 C4 C5 -177.3(2) . . . . ?
C3 C4 C5 C18 -1.6(3) . . . . ?
C3 C4 C5 C6 178.7(2) . . . . ?
C4 C5 C6 C7 -8.4(3) . . . . ?
C18 C5 C6 C7 171.8(2) . . . . ?
C4 C5 C6 C11 170.8(2) . . . . ?
C18 C5 C6 C11 -8.9(3) . . . . ?
C11 C6 C7 C8 -2.6(3) . . . . ?
C5 C6 C7 C8 176.6(2) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C6 C7 C8 C37 -175.2(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C37 C8 C9 C10 176.9(2) . . . . ?
C7 C8 C9 C46 -178.8(2) . . . . ?
C37 C8 C9 C46 -2.4(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C46 C9 C10 C11 178.2(2) . . . . ?
C7 C6 C11 C10 2.0(3) . . . . ?
C5 C6 C11 C10 -177.3(2) . . . . ?
C7 C6 C11 C12 -177.4(2) . . . . ?
C5 C6 C11 C12 3.3(3) . . . . ?
C9 C10 C11 C6 -0.2(3) . . . . ?
C9 C10 C11 C12 179.2(2) . . . . ?
C6 C11 C12 C13 -174.6(2) . . . . ?
C10 C11 C12 C13 6.0(3) . . . . ?
C6 C11 C12 C17 5.1(3) . . . . ?
C10 C11 C12 C17 -174.2(2) . . . . ?
C17 C12 C13 C14 2.5(3) . . . . ?
C11 C12 C13 C14 -177.7(2) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C12 C13 C14 C55 179.5(2) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C55 C14 C15 C16 179.4(2) . . . . ?
C13 C14 C15 C64 -176.0(2) . . . . ?
C55 C14 C15 C64 4.9(4) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C64 C15 C16 C17 174.5(2) . . . . ?
C15 C16 C17 C12 3.1(4) . . . . ?
C15 C16 C17 C18 -172.6(2) . . . . ?
C13 C12 C17 C16 -4.1(3) . . . . ?
C11 C12 C17 C16 176.1(2) . . . . ?
C13 C12 C17 C18 171.7(2) . . . . ?
C11 C12 C17 C18 -8.1(3) . . . . ?
C2 C1 C18 C5 -2.2(3) . . . . ?
C2 C1 C18 C17 174.6(2) . . . . ?
C4 C5 C18 C1 3.1(3) . . . . ?
C6 C5 C18 C1 -177.2(2) . . . . ?
C4 C5 C18 C17 -173.8(2) . . . . ?
C6 C5 C18 C17 5.9(3) . . . . ?
C16 C17 C18 C1 1.4(3) . . . . ?
C12 C17 C18 C1 -174.2(2) . . . . ?
C16 C17 C18 C5 178.2(2) . . . . ?
C12 C17 C18 C5 2.6(3) . . . . ?
C1 C2 C19 C24 117.0(2) . . . . ?
C3 C2 C19 C24 -62.4(3) . . . . ?
C1 C2 C19 C20 -61.3(3) . . . . ?
C3 C2 C19 C20 119.3(2) . . . . ?
C24 C19 C20 C21 2.9(4) . . . . ?
C2 C19 C20 C21 -178.8(2) . . . . ?
C19 C20 C21 C22 -2.8(4) . . . . ?
C19 C20 C21 C25 176.9(3) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C25 C21 C22 C23 179.5(3) . . . . ?
C20 C21 C22 C27 -179.6(2) . . . . ?
C25 C21 C22 C27 0.7(4) . . . . ?
C21 C22 C23 C24 4.1(4) . . . . ?
C27 C22 C23 C24 -177.1(2) . . . . ?
C21 C22 C23 C26 -174.3(3) . . . . ?
C27 C22 C23 C26 4.5(5) . . . . ?
C20 C19 C24 C23 0.6(4) . . . . ?
C2 C19 C24 C23 -177.7(2) . . . . ?
C22 C23 C24 C19 -4.0(4) . . . . ?
C26 C23 C24 C19 174.5(3) . . . . ?
C23 C22 C27 O1 -46.9(4) . . . . ?
C21 C22 C27 O1 131.9(4) . . . . ?
C23 C22 C27 O2 135.6(3) . . . . ?
C21 C22 C27 O2 -45.6(4) . . . . ?
C4 C3 C28 C29 128.8(2) . . . . ?
C2 C3 C28 C29 -47.4(3) . . . . ?
C4 C3 C28 C33 -48.8(3) . . . . ?
C2 C3 C28 C33 135.1(2) . . . . ?
C33 C28 C29 C30 -0.6(3) . . . . ?
C3 C28 C29 C30 -178.2(2) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C28 C29 C30 C34 -178.8(3) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C34 C30 C31 C32 179.2(3) . . . . ?
C29 C30 C31 C36 -178.8(2) . . . . ?
C34 C30 C31 C36 0.7(4) . . . . ?
O6 C36 C31 C30 123.4(4) . . . . ?
O4 C36 C31 C30 -140.4(4) . . . . ?
O3 C36 C31 C30 54.8(5) . . . . ?
O5 C36 C31 C30 -60.5(4) . . . . ?
O6 C36 C31 C32 -55.2(4) . . . . ?
O4 C36 C31 C32 41.0(5) . . . . ?
O3 C36 C31 C32 -123.7(4) . . . . ?
O5 C36 C31 C32 121.0(3) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C36 C31 C32 C33 178.3(2) . . . . ?
C30 C31 C32 C35 -179.6(2) . . . . ?
C36 C31 C32 C35 -1.1(4) . . . . ?
C29 C28 C33 C32 0.1(3) . . . . ?
C3 C28 C33 C32 177.7(2) . . . . ?
C31 C32 C33 C28 0.3(3) . . . . ?
C35 C32 C33 C28 179.7(2) . . . . ?
C7 C8 C37 C42 127.3(2) . . . . ?
C9 C8 C37 C42 -49.0(3) . . . . ?
C7 C8 C37 C38 -48.9(3) . . . . ?
C9 C8 C37 C38 134.8(2) . . . . ?
C42 C37 C38 C39 0.7(3) . . . . ?
C8 C37 C38 C39 177.1(2) . . . . ?
C37 C38 C39 C40 1.5(3) . . . . ?
C37 C38 C39 C43 -176.6(3) . . . . ?
C38 C39 C40 C41 -3.2(4) . . . . ?
C43 C39 C40 C41 174.9(3) . . . . ?
C38 C39 C40 C45 176.4(2) . . . . ?
C43 C39 C40 C45 -5.5(4) . . . . ?
O7 C45 C40 C41 -130.1(6) . . . . ?
O9 C45 C40 C41 127.8(4) . . . . ?
O10 C45 C40 C41 -55.8(4) . . . . ?
O8 C45 C40 C41 63.7(5) . . . . ?
O7 C45 C40 C39 50.3(7) . . . . ?
O9 C45 C40 C39 -51.8(4) . . . . ?
O10 C45 C40 C39 124.5(4) . . . . ?
O8 C45 C40 C39 -115.9(4) . . . . ?
C39 C40 C41 C42 2.5(4) . . . . ?
C45 C40 C41 C42 -177.1(2) . . . . ?
C39 C40 C41 C44 -177.7(3) . . . . ?
C45 C40 C41 C44 2.7(4) . . . . ?
C38 C37 C42 C41 -1.4(3) . . . . ?
C8 C37 C42 C41 -177.7(2) . . . . ?
C40 C41 C42 C37 -0.1(3) . . . . ?
C44 C41 C42 C37 -180.0(3) . . . . ?
C10 C9 C46 C51 -47.4(3) . . . . ?
C8 C9 C46 C51 131.9(2) . . . . ?
C10 C9 C46 C47 134.0(2) . . . . ?
C8 C9 C46 C47 -46.7(3) . . . . ?
C51 C46 C47 C48 -1.1(3) . . . . ?
C9 C46 C47 C48 177.49(19) . . . . ?
C46 C47 C48 C49 2.1(3) . . . . ?
C46 C47 C48 C52 -175.5(2) . . . . ?
C47 C48 C49 C50 -1.9(3) . . . . ?
C52 C48 C49 C50 175.6(2) . . . . ?
C47 C48 C49 C53 176.2(2) . . . . ?
C52 C48 C49 C53 -6.4(4) . . . . ?
O14 C53 C49 C48 -137.4(7) . . . . ?
O11 C53 C49 C48 -36.9(4) . . . . ?
O12 C53 C49 C48 148.2(3) . . . . ?
O13 C53 C49 C48 41.7(6) . . . . ?
O14 C53 C49 C50 40.6(8) . . . . ?
O11 C53 C49 C50 141.1(3) . . . . ?
O12 C53 C49 C50 -33.7(4) . . . . ?
O13 C53 C49 C50 -140.3(5) . . . . ?
C48 C49 C50 C51 0.6(4) . . . . ?
C53 C49 C50 C51 -177.4(2) . . . . ?
C48 C49 C50 C54 -178.8(3) . . . . ?
C53 C49 C50 C54 3.2(4) . . . . ?
C47 C46 C51 C50 -0.3(3) . . . . ?
C9 C46 C51 C50 -178.8(2) . . . . ?
C49 C50 C51 C46 0.5(4) . . . . ?
C54 C50 C51 C46 179.9(3) . . . . ?
C13 C14 C55 C56 54.5(3) . . . . ?
C15 C14 C55 C56 -126.3(2) . . . . ?
C13 C14 C55 C60 -123.5(2) . . . . ?
C15 C14 C55 C60 55.7(3) . . . . ?
C60 C55 C56 C57 -1.1(3) . . . . ?
C14 C55 C56 C57 -179.08(19) . . . . ?
C55 C56 C57 C58 0.3(3) . . . . ?
C55 C56 C57 C61 179.9(2) . . . . ?
C56 C57 C58 C59 0.9(4) . . . . ?
C61 C57 C58 C59 -178.7(3) . . . . ?
C56 C57 C58 C63 178.6(2) . . . . ?
C61 C57 C58 C63 -1.0(4) . . . . ?
O18 C63 C58 C57 -43.4(6) . . . . ?
O15 C63 C58 C57 55.6(5) . . . . ?
O16 C63 C58 C57 -121.2(4) . . . . ?
O17 C63 C58 C57 119.4(4) . . . . ?
O18 C63 C58 C59 134.4(5) . . . . ?
O15 C63 C58 C59 -126.7(4) . . . . ?
O16 C63 C58 C59 56.5(4) . . . . ?
O17 C63 C58 C59 -62.8(5) . . . . ?
C57 C58 C59 C60 -1.3(4) . . . . ?
C63 C58 C59 C60 -179.0(2) . . . . ?
C57 C58 C59 C62 178.5(3) . . . . ?
C63 C58 C59 C62 0.8(4) . . . . ?
C56 C55 C60 C59 0.6(3) . . . . ?
C14 C55 C60 C59 178.6(2) . . . . ?
C58 C59 C60 C55 0.5(4) . . . . ?
C62 C59 C60 C55 -179.3(3) . . . . ?
C16 C15 C64 C65 -130.5(3) . . . . ?
C14 C15 C64 C65 44.0(4) . . . . ?
C16 C15 C64 C69 46.4(3) . . . . ?
C14 C15 C64 C69 -139.0(2) . . . . ?
C69 C64 C65 C66 0.5(4) . . . . ?
C15 C64 C65 C66 177.5(2) . . . . ?
C64 C65 C66 C67 0.8(4) . . . . ?
C64 C65 C66 C70 -180.0(3) . . . . ?
C65 C66 C67 C68 -2.1(4) . . . . ?
C70 C66 C67 C68 178.8(3) . . . . ?
C65 C66 C67 C72 176.1(3) . . . . ?
C70 C66 C67 C72 -3.1(5) . . . . ?
O21 C72 C67 C68 44.8(5) . . . . ?
O20 C72 C67 C68 -45.7(7) . . . . ?
O19 C72 C67 C68 114.7(4) . . . . ?
O22 C72 C67 C68 -130.0(3) . . . . ?
O21 C72 C67 C66 -133.3(4) . . . . ?
O20 C72 C67 C66 136.1(5) . . . . ?
O19 C72 C67 C66 -63.5(5) . . . . ?
O22 C72 C67 C66 51.8(4) . . . . ?
C66 C67 C68 C69 1.9(4) . . . . ?
C72 C67 C68 C69 -176.2(3) . . . . ?
C66 C67 C68 C71 -176.8(3) . . . . ?
C72 C67 C68 C71 5.1(4) . . . . ?
C65 C64 C69 C68 -0.7(4) . . . . ?
C15 C64 C69 C68 -177.7(2) . . . . ?
C67 C68 C69 C64 -0.5(4) . . . . ?
C71 C68 C69 C64 178.3(2) . . . . ?
C78 C73 C74 C75 1.0(15) . . . . ?
C79 C73 C74 C75 179.9(10) . . . . ?
C73 C74 C75 C76 -3.9(19) . . . . ?
C74 C75 C76 C77 7(2) . . . . ?
C75 C76 C77 C78 -7(2) . . . . ?
C76 C77 C78 C73 3.7(13) . . . . ?
C74 C73 C78 C77 -0.8(11) . . . . ?
C79 C73 C78 C77 -179.7(6) . . . . ?
C80 O24 C79 O23 1.8(8) . . . . ?
C80 O24 C79 C73 -178.4(5) . . . . ?
C74 C73 C79 O23 179.1(8) . . . . ?
C78 C73 C79 O23 -2.1(10) . . . . ?
C74 C73 C79 O24 -0.8(10) . . . . ?
C78 C73 C79 O24 178.1(6) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1O O12 . . 3_545 2.650(4) 0.820 1.856 162.7 no
O1 H1O O14 . . 3_545 2.760(8) 0.820 2.025 149.0 no
O4 H4O O16 . . 3_555 3.035(6) 0.820 2.350 141.6 no
O4 H4O O18 . . 3_555 2.696(6) 0.820 1.880 173.7 no
O5 H5O O16 . . 3_555 2.650(6) 0.820 1.835 172.2 no
O5 H5O O18 . . 3_555 3.035(6) 0.820 2.294 150.5 no
O8 H8O O19 . . 1_565 2.614(5) 0.820 1.797 173.6 no
O8 H8O O21 . . 1_565 2.948(5) 0.820 2.210 149.8 no
O9 H9O O19 . . 1_565 2.848(5) 0.820 2.136 145.3 no
O9 H9O O21 . . 1_565 2.611(4) 0.820 1.801 169.3 no
O11 H11O O2 . . 3_454 2.618(4) 0.820 1.841 157.7 no
O13 H13O O2 . . 3_454 2.843(8) 0.820 2.103 150.2 no
O15 H15O O3 . . 3_444 2.849(6) 0.820 2.130 146.3 no
O15 H15O O6 . . 3_444 2.683(5) 0.820 1.874 168.6 no
O17 H17O O3 . . 3_444 2.636(7) 0.820 1.817 177.2 no
O17 H17O O6 . . 3_444 3.013(6) 0.820 2.275 150.1 no
O20 H20O O7 . . 1_545 2.669(5) 0.820 1.856 170.7 no
O20 H20O O10 . . 1_545 3.038(6) 0.820 2.312 147.8 no
O22 H22O O7 . . 1_545 2.991(6) 0.820 2.249 150.7 no
O22 H22O O10 . . 1_545 2.662(4) 0.820 1.844 174.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'hexakis(4-carboxy-3,5-dimethylphenyl)triphenylene, methyl benzoate solvate'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF, methyl benzoate'
_exptl_crystal_preparation       Luminescent
