# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_230904e
_database_code_depnum_ccdc_archive 'CCDC 2335420'
loop_
_audit_author_name
_audit_author_address
'Yanping Luo'
;university of Jinan
China
;
_audit_update_record             
;
2024-03-16 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H160 Hf O26 P6'
_chemical_formula_weight         2382.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.2175(17)
_cell_length_b                   19.2175(17)
_cell_length_c                   29.278(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9364.1(19)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    14137
_cell_measurement_theta_min      2.277
_cell_measurement_theta_max      26.198

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             3750
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.980
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15098
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3674
_reflns_number_gt                3101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+23.0247P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3674
_refine_ls_number_parameters     298
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.000000 0.000000 0.000000 0.03416(15) Uani 1 6 d S T P . .
P1 P 0.16670(6) 0.07936(6) 0.07329(4) 0.0390(3) Uani 1 1 d . . . . .
O1 O 0.09962(15) 0.04630(15) 0.03959(9) 0.0446(7) Uani 1 1 d . . . . .
O3 O 0.14323(17) 0.07479(17) 0.12014(9) 0.0545(7) Uani 1 1 d . . . . .
O4 O 0.23101(15) 0.16629(15) 0.05926(10) 0.0515(7) Uani 1 1 d . . . . .
C5 C 0.2257(2) 0.2346(2) 0.06760(14) 0.0432(9) Uani 1 1 d . . . . .
O6 O 0.21213(15) 0.03365(16) 0.06172(11) 0.0572(8) Uani 1 1 d . . . . .
C9 C 0.1616(3) 0.3103(3) 0.06024(17) 0.0602(12) Uani 1 1 d . . . . .
H9 H 0.116212 0.312917 0.051917 0.072 Uiso 1 1 calc R U . . .
C12 C 0.2913(2) 0.0564(2) 0.07283(15) 0.0466(10) Uani 1 1 d . . . . .
C14 C 0.4456(2) 0.0902(3) 0.08988(15) 0.0501(11) Uani 1 1 d . . . . .
C15 C 0.2908(3) 0.2993(3) 0.08479(17) 0.0651(13) Uani 1 1 d . . . . .
H15 H 0.335212 0.295583 0.093884 0.078 Uiso 1 1 calc R U . . .
C16 C 0.3231(3) 0.0830(4) 0.11387(18) 0.0810(17) Uani 1 1 d . . . . .
H16 H 0.293388 0.089623 0.136765 0.097 Uiso 1 1 calc R U . . .
C18 C 0.2277(4) 0.4571(3) 0.0788(2) 0.0975(18) Uani 1 1 d D U . . .
C19 C 0.1596(2) 0.2388(2) 0.05602(16) 0.0539(11) Uani 1 1 d . . . . .
H19 H 0.113650 0.193583 0.045362 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3334(3) 0.0454(3) 0.04010(17) 0.0721(15) Uani 1 1 d . . . . .
H20 H 0.310545 0.026142 0.011571 0.086 Uiso 1 1 calc R U . . .
C21 C 0.2270(3) 0.3784(2) 0.07612(16) 0.0580(12) Uani 1 1 d . . . . .
C22 C 0.4010(3) 0.1007(4) 0.12199(19) 0.0863(18) Uani 1 1 d . . . . .
H22 H 0.423583 0.120441 0.150507 0.104 Uiso 1 1 calc R U . . .
C23 C 0.2913(3) 0.3701(3) 0.08882(19) 0.0751(16) Uani 1 1 d . . . . .
H23 H 0.336844 0.414531 0.100576 0.090 Uiso 1 1 calc R U . . .
C27 C 0.4102(3) 0.0629(3) 0.04899(17) 0.0699(14) Uani 1 1 d . . . . .
H27 H 0.439255 0.055656 0.025910 0.084 Uiso 1 1 calc R U . . .
C33 C 0.3124(6) 0.5277(5) 0.0873(5) 0.125(3) Uani 0.702(6) 1 d D U P A 1
H33A H 0.310847 0.576810 0.088253 0.188 Uiso 0.702(6) 1 calc R U P A 1
H33B H 0.347473 0.530400 0.063178 0.188 Uiso 0.702(6) 1 calc R U P A 1
H33C H 0.332119 0.520134 0.115979 0.188 Uiso 0.702(6) 1 calc R U P A 1
C35 C 0.2039(7) 0.4733(6) 0.0316(3) 0.116(3) Uani 0.702(6) 1 d D U P A 1
H35A H 0.152240 0.429268 0.023250 0.174 Uiso 0.702(6) 1 calc R U P A 1
H35B H 0.243135 0.478863 0.009467 0.174 Uiso 0.702(6) 1 calc R U P A 1
H35C H 0.201359 0.521915 0.032742 0.174 Uiso 0.702(6) 1 calc R U P A 1
C36 C 0.5305(3) 0.1087(4) 0.0993(2) 0.0775(15) Uani 1 1 d D U . . .
C37 C 0.1638(6) 0.4490(5) 0.1127(4) 0.114(3) Uani 0.702(6) 1 d D U P A 1
H37A H 0.157257 0.495219 0.110473 0.171 Uiso 0.702(6) 1 calc R U P A 1
H37B H 0.180203 0.445162 0.143118 0.171 Uiso 0.702(6) 1 calc R U P A 1
H37C H 0.113740 0.401464 0.105803 0.171 Uiso 0.702(6) 1 calc R U P A 1
C38 C 0.5458(7) 0.0993(11) 0.1474(4) 0.122(4) Uani 0.639(11) 1 d D U P B 1
H38A H 0.600058 0.110404 0.150793 0.182 Uiso 0.639(11) 1 calc R U P B 1
H38B H 0.509350 0.045235 0.157054 0.182 Uiso 0.639(11) 1 calc R U P B 1
H38C H 0.537825 0.136071 0.165839 0.182 Uiso 0.639(11) 1 calc R U P B 1
C39 C 0.5868(6) 0.1992(7) 0.0876(6) 0.124(4) Uani 0.639(11) 1 d D U P B 1
H39A H 0.567921 0.230857 0.102791 0.187 Uiso 0.639(11) 1 calc R U P B 1
H39B H 0.586715 0.206720 0.055163 0.187 Uiso 0.639(11) 1 calc R U P B 1
H39C H 0.640445 0.215682 0.097543 0.187 Uiso 0.639(11) 1 calc R U P B 1
C40 C 0.5543(8) 0.0640(9) 0.0667(5) 0.118(4) Uani 0.639(11) 1 d D U P B 1
H40A H 0.611512 0.086337 0.067720 0.178 Uiso 0.639(11) 1 calc R U P B 1
H40B H 0.538386 0.068630 0.036320 0.178 Uiso 0.639(11) 1 calc R U P B 1
H40C H 0.528257 0.008347 0.075310 0.178 Uiso 0.639(11) 1 calc R U P B 1
O48 O 0.000000 0.000000 0.14731(17) 0.0570(13) Uani 1 3 d S T P . .
H48A H 0.045830 0.022530 0.134509 0.086 Uiso 0.3333 1 d R U P . .
H48B H -0.021350 0.027270 0.138639 0.086 Uiso 0.3333 1 d R U P . .
C37A C 0.2755(15) 0.5072(12) 0.1207(7) 0.106(4) Uani 0.298(6) 1 d D U P A 2
H37D H 0.278008 0.558335 0.120052 0.159 Uiso 0.298(6) 1 calc R U P A 2
H37E H 0.328949 0.515189 0.119787 0.159 Uiso 0.298(6) 1 calc R U P A 2
H37F H 0.249188 0.479135 0.148160 0.159 Uiso 0.298(6) 1 calc R U P A 2
C33A C 0.2827(15) 0.5144(11) 0.0409(7) 0.121(4) Uani 0.298(6) 1 d D U P A 2
H33D H 0.266047 0.488238 0.011786 0.181 Uiso 0.298(6) 1 calc R U P A 2
H33E H 0.337322 0.528112 0.046682 0.181 Uiso 0.298(6) 1 calc R U P A 2
H33F H 0.278977 0.562350 0.040793 0.181 Uiso 0.298(6) 1 calc R U P A 2
C35A C 0.1501(10) 0.4569(14) 0.0663(11) 0.118(4) Uani 0.298(6) 1 d D U P A 2
H35D H 0.128568 0.429915 0.037857 0.177 Uiso 0.298(6) 1 d R U P A 2
H35E H 0.160748 0.511235 0.064287 0.177 Uiso 0.298(6) 1 d R U P A 2
H35F H 0.112038 0.429415 0.090317 0.177 Uiso 0.298(6) 1 d R U P A 2
C39A C 0.5752(12) 0.1090(14) 0.0543(5) 0.106(6) Uani 0.361(11) 1 d D U P B 2
H39D H 0.628352 0.119694 0.061725 0.158 Uiso 0.361(11) 1 calc R U P B 2
H39E H 0.578732 0.150018 0.034125 0.158 Uiso 0.361(11) 1 calc R U P B 2
H39F H 0.545986 0.057624 0.039659 0.158 Uiso 0.361(11) 1 calc R U P B 2
C38A C 0.5774(11) 0.1848(10) 0.1244(9) 0.115(6) Uani 0.361(11) 1 d D U P B 2
H38D H 0.564415 0.175954 0.156291 0.173 Uiso 0.361(11) 1 calc R U P B 2
H38E H 0.564590 0.223889 0.112924 0.173 Uiso 0.361(11) 1 calc R U P B 2
H38F H 0.633706 0.204163 0.120266 0.173 Uiso 0.361(11) 1 calc R U P B 2
C40A C 0.5210(10) 0.0356(11) 0.1283(7) 0.113(5) Uani 0.361(11) 1 d D U P B 2
H40D H 0.572887 0.046152 0.138407 0.170 Uiso 0.361(11) 1 calc R U P B 2
H40E H 0.496693 -0.012096 0.109839 0.170 Uiso 0.361(11) 1 calc R U P B 2
H40F H 0.487539 0.028054 0.154314 0.170 Uiso 0.361(11) 1 calc R U P B 2


_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
Hf1 O1 2.024(2) 10 ?
Hf1 O1 2.024(2) 12 ?
Hf1 O1 2.024(2) 3 ?
Hf1 O1 2.024(2) . ?
Hf1 O1 2.024(2) 11 ?
Hf1 O1 2.024(2) 2 ?
P1 O3 1.433(3) . ?
P1 O1 1.490(3) . ?
P1 O6 1.554(3) . ?
P1 O4 1.556(3) . ?
O4 C5 1.389(4) . ?
C5 C15 1.345(5) . ?
C5 C19 1.355(5) . ?
O6 C12 1.395(4) . ?
C9 C19 1.361(6) . ?
C9 C21 1.365(6) . ?
C9 H9 0.9300 . ?
C12 C16 1.330(6) . ?
C12 C20 1.337(6) . ?
C14 C27 1.347(6) . ?
C14 C22 1.353(6) . ?
C14 C36 1.512(6) . ?
C15 C23 1.362(6) . ?
C15 H15 0.9300 . ?
C16 C22 1.379(6) . ?
C16 H16 0.9300 . ?
C18 C21 1.508(6) . ?
C18 C37 1.525(7) . ?
C18 C33 1.532(7) . ?
C18 C35A 1.534(9) . ?
C18 C35 1.535(7) . ?
C18 C37A 1.546(9) . ?
C18 C33A 1.548(9) . ?
C19 H19 0.9300 . ?
C20 C27 1.366(6) . ?
C20 H20 0.9300 . ?
C21 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C27 H27 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C38 1.468(10) . ?
C36 C38A 1.474(13) . ?
C36 C40 1.500(12) . ?
C36 C39 1.559(12) . ?
C36 C39A 1.571(14) . ?
C36 C40A 1.572(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O48 H48A 0.8499 . ?
O48 H48B 0.8500 . ?
O48 H48A 0.8499 2 ?
O48 H48A 0.8499 3 ?
O48 H48B 0.8500 2 ?
O48 H48B 0.8500 3 ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C35A H35D 0.9599 . ?
C35A H35E 0.9599 . ?
C35A H35F 0.9599 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 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
O1 Hf1 O1 90.47(10) 10 12 ?
O1 Hf1 O1 89.53(10) 10 3 ?
O1 Hf1 O1 180.00(16) 12 3 ?
O1 Hf1 O1 180.00(12) 10 . ?
O1 Hf1 O1 89.53(10) 12 . ?
O1 Hf1 O1 90.47(10) 3 . ?
O1 Hf1 O1 90.47(10) 10 11 ?
O1 Hf1 O1 90.47(10) 12 11 ?
O1 Hf1 O1 89.53(10) 3 11 ?
O1 Hf1 O1 89.53(10) . 11 ?
O1 Hf1 O1 89.53(10) 10 2 ?
O1 Hf1 O1 89.53(10) 12 2 ?
O1 Hf1 O1 90.47(10) 3 2 ?
O1 Hf1 O1 90.47(10) . 2 ?
O1 Hf1 O1 180.00(16) 11 2 ?
O3 P1 O1 115.41(16) . . ?
O3 P1 O6 114.99(18) . . ?
O1 P1 O6 103.03(15) . . ?
O3 P1 O4 112.03(17) . . ?
O1 P1 O4 109.65(16) . . ?
O6 P1 O4 100.38(15) . . ?
P1 O1 Hf1 173.31(18) . . ?
C5 O4 P1 125.0(2) . . ?
C15 C5 C19 120.4(4) . . ?
C15 C5 O4 117.7(4) . . ?
C19 C5 O4 121.8(3) . . ?
C12 O6 P1 127.2(3) . . ?
C19 C9 C21 123.0(4) . . ?
C19 C9 H9 118.5 . . ?
C21 C9 H9 118.5 . . ?
C16 C12 C20 120.7(4) . . ?
C16 C12 O6 123.5(4) . . ?
C20 C12 O6 115.7(4) . . ?
C27 C14 C22 116.2(4) . . ?
C27 C14 C36 121.9(4) . . ?
C22 C14 C36 121.9(4) . . ?
C5 C15 C23 119.6(4) . . ?
C5 C15 H15 120.2 . . ?
C23 C15 H15 120.2 . . ?
C12 C16 C22 119.0(5) . . ?
C12 C16 H16 120.5 . . ?
C22 C16 H16 120.5 . . ?
C21 C18 C37 109.2(5) . . ?
C21 C18 C33 111.7(6) . . ?
C37 C18 C33 115.4(8) . . ?
C21 C18 C35A 117.7(9) . . ?
C21 C18 C35 107.7(5) . . ?
C37 C18 C35 107.4(7) . . ?
C33 C18 C35 105.1(7) . . ?
C21 C18 C37A 111.8(9) . . ?
C35A C18 C37A 117.6(15) . . ?
C21 C18 C33A 109.7(10) . . ?
C35A C18 C33A 98.5(15) . . ?
C37A C18 C33A 98.2(13) . . ?
C5 C19 C9 118.9(4) . . ?
C5 C19 H19 120.5 . . ?
C9 C19 H19 120.5 . . ?
C12 C20 C27 119.3(5) . . ?
C12 C20 H20 120.3 . . ?
C27 C20 H20 120.3 . . ?
C9 C21 C23 115.7(4) . . ?
C9 C21 C18 121.4(4) . . ?
C23 C21 C18 122.9(4) . . ?
C14 C22 C16 122.2(5) . . ?
C14 C22 H22 118.9 . . ?
C16 C22 H22 118.9 . . ?
C15 C23 C21 122.3(4) . . ?
C15 C23 H23 118.9 . . ?
C21 C23 H23 118.9 . . ?
C14 C27 C20 122.5(5) . . ?
C14 C27 H27 118.7 . . ?
C20 C27 H27 118.7 . . ?
C18 C33 H33A 109.5 . . ?
C18 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C18 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C35 H35A 109.5 . . ?
C18 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C18 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C40 113.7(9) . . ?
C38 C36 C14 113.9(6) . . ?
C38A C36 C14 112.1(9) . . ?
C40 C36 C14 110.6(6) . . ?
C38 C36 C39 106.2(8) . . ?
C40 C36 C39 105.0(8) . . ?
C14 C36 C39 106.7(6) . . ?
C38A C36 C39A 110.6(9) . . ?
C14 C36 C39A 111.9(9) . . ?
C38A C36 C40A 111.0(9) . . ?
C14 C36 C40A 105.0(7) . . ?
C39A C36 C40A 106.0(8) . . ?
C18 C37 H37A 109.5 . . ?
C18 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C18 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H48A O48 H48B 104.5 . . ?
H48A O48 H48A 102.0 . 2 ?
H48B O48 H48A 9.4 . 2 ?
H48A O48 H48A 102.0 . 3 ?
H48B O48 H48A 109.9 . 3 ?
H48A O48 H48A 102.0 2 3 ?
H48A O48 H48B 109.9 . 2 ?
H48B O48 H48B 111.5 . 2 ?
H48A O48 H48B 104.5 2 2 ?
H48A O48 H48B 9.4 3 2 ?
H48A O48 H48B 9.4 . 3 ?
H48B O48 H48B 111.5 . 3 ?
H48A O48 H48B 109.9 2 3 ?
H48A O48 H48B 104.5 3 3 ?
H48B O48 H48B 111.5 2 3 ?
C18 C37A H37D 109.5 . . ?
C18 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C18 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C18 C33A H33D 109.5 . . ?
C18 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C18 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C18 C35A H35D 111.3 . . ?
C18 C35A H35E 109.6 . . ?
H35D C35A H35E 109.5 . . ?
C18 C35A H35F 107.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C36 C39A H39D 109.5 . . ?
C36 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C36 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C36 C38A H38D 109.5 . . ?
C36 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C36 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C36 C40A H40D 109.5 . . ?
C36 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C36 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 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
O3 P1 O4 C5 -49.3(4) . . . . ?
O1 P1 O4 C5 80.2(3) . . . . ?
O6 P1 O4 C5 -171.8(3) . . . . ?
P1 O4 C5 C15 133.5(4) . . . . ?
P1 O4 C5 C19 -51.1(5) . . . . ?
O3 P1 O6 C12 -74.0(4) . . . . ?
O1 P1 O6 C12 159.6(3) . . . . ?
O4 P1 O6 C12 46.4(4) . . . . ?
P1 O6 C12 C16 45.3(6) . . . . ?
P1 O6 C12 C20 -138.5(4) . . . . ?
C19 C5 C15 C23 -2.7(8) . . . . ?
O4 C5 C15 C23 172.8(5) . . . . ?
C20 C12 C16 C22 1.2(8) . . . . ?
O6 C12 C16 C22 177.2(5) . . . . ?
C15 C5 C19 C9 2.8(7) . . . . ?
O4 C5 C19 C9 -172.5(4) . . . . ?
C21 C9 C19 C5 -0.7(8) . . . . ?
C16 C12 C20 C27 -0.9(8) . . . . ?
O6 C12 C20 C27 -177.1(4) . . . . ?
C19 C9 C21 C23 -1.4(8) . . . . ?
C19 C9 C21 C18 177.9(5) . . . . ?
C37 C18 C21 C9 63.8(8) . . . . ?
C33 C18 C21 C9 -167.4(7) . . . . ?
C35A C18 C21 C9 4.4(16) . . . . ?
C35 C18 C21 C9 -52.5(8) . . . . ?
C37A C18 C21 C9 145.0(13) . . . . ?
C33A C18 C21 C9 -107.1(13) . . . . ?
C37 C18 C21 C23 -116.9(7) . . . . ?
C33 C18 C21 C23 11.9(10) . . . . ?
C35A C18 C21 C23 -176.3(15) . . . . ?
C35 C18 C21 C23 126.8(7) . . . . ?
C37A C18 C21 C23 -35.7(14) . . . . ?
C33A C18 C21 C23 72.2(14) . . . . ?
C27 C14 C22 C16 1.2(9) . . . . ?
C36 C14 C22 C16 -179.2(6) . . . . ?
C12 C16 C22 C14 -1.4(10) . . . . ?
C5 C15 C23 C21 0.4(9) . . . . ?
C9 C21 C23 C15 1.6(8) . . . . ?
C18 C21 C23 C15 -177.8(6) . . . . ?
C22 C14 C27 C20 -0.8(8) . . . . ?
C36 C14 C27 C20 179.5(5) . . . . ?
C12 C20 C27 C14 0.7(9) . . . . ?
C27 C14 C36 C38 -151.7(9) . . . . ?
C22 C14 C36 C38 28.7(11) . . . . ?
C27 C14 C36 C38A 136.4(13) . . . . ?
C22 C14 C36 C38A -43.2(14) . . . . ?
C27 C14 C36 C40 -22.2(10) . . . . ?
C22 C14 C36 C40 158.2(9) . . . . ?
C27 C14 C36 C39 91.5(8) . . . . ?
C22 C14 C36 C39 -88.1(9) . . . . ?
C27 C14 C36 C39A 11.5(11) . . . . ?
C22 C14 C36 C39A -168.1(10) . . . . ?
C27 C14 C36 C40A -103.0(11) . . . . ?
C22 C14 C36 C40A 77.4(11) . . . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.073

