# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_PHOS100Hf
_database_code_depnum_ccdc_archive 'CCDC 2041165'
loop_
_audit_author_name
_audit_author_address
'Tao Zheng'
; Nanjing University of Sceince and Technology
China
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H56 F18 Hf7 O24 P8'
_chemical_formula_weight         3084.31

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

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

_cell_length_a                   17.594(3)
_cell_length_b                   28.869(6)
_cell_length_c                   26.289(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13353(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      20.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             5744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    5.584
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97401
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.534
_diffrn_reflns_theta_max         20.883
_diffrn_reflns_theta_full        20.883
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             3634
_reflns_number_gt                3042
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.1944P)²+2091.3098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3634
_refine_ls_number_parameters     305
_refine_ls_number_restraints     575
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.1056
_refine_ls_wR_factor_ref         0.3109
_refine_ls_wR_factor_gt          0.2973
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.000000 0.500000 0.500000 0.0190(6) Uani 1 4 d S TU P . .
Hf2 Hf 0.000000 0.63336(10) 0.37432(10) 0.0934(10) Uani 1 2 d S TU P . .
Hf3 Hf 0.65098(7) 0.15546(4) 0.55977(5) 0.0503(6) Uani 1 1 d . U . . .
P1 P 0.1343(4) 0.5805(2) 0.4546(2) 0.0344(15) Uani 1 1 d . U . . .
P2 P 0.500000 0.4182(3) 0.0942(3) 0.037(2) Uani 1 2 d S TU P . .
P3 P 0.500000 0.2030(3) 0.4903(4) 0.038(2) Uani 1 2 d S TU P . .
F1 F 0.000000 0.5926(14) 0.3193(15) 0.126(8) Uani 1 2 d S TU P . .
F2 F -0.0739(18) 0.6714(10) 0.3428(12) 0.144(9) Uani 1 1 d . U . . .
F3 F 0.7281(11) 0.1966(8) 0.5366(10) 0.099(6) Uani 1 1 d . U . . .
F4 F 0.7251(15) 0.1216(9) 0.6005(11) 0.130(8) Uani 1 1 d . U . . .
F5 F 0.6327(12) 0.1949(6) 0.6220(7) 0.078(5) Uani 1 1 d . U . . .
O1 O 0.0816(9) 0.5456(6) 0.4757(6) 0.037(4) Uani 1 1 d . U . . .
O2 O 0.0935(14) 0.5991(8) 0.4072(8) 0.077(5) Uani 1 1 d . U . . .
O3 O 0.1560(11) 0.6169(7) 0.4932(8) 0.055(4) Uani 1 1 d . U . . .
O4 O 0.500000 0.4659(8) 0.0686(8) 0.030(5) Uani 1 2 d S TU P A .
O5 O 0.4315(13) 0.3920(7) 0.0813(7) 0.058(5) Uani 1 1 d . U . . .
O6 O 0.5696(10) 0.1957(5) 0.5209(7) 0.042(4) Uani 1 1 d . U . . .
O7 O 0.500000 0.1731(9) 0.4462(10) 0.048(5) Uani 1 2 d S TU P . .
C1 C 0.2201(6) 0.5514(4) 0.4373(6) 0.033(4) Uani 1 1 d G U . . .
C2 C 0.2174(6) 0.5057(4) 0.4208(6) 0.033(4) Uani 1 1 d G U . . .
H2 H 0.170899 0.490562 0.418124 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2841(7) 0.4826(3) 0.4082(6) 0.032(4) Uani 1 1 d G U . . .
H3 H 0.282325 0.452053 0.397179 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3536(6) 0.5053(4) 0.4122(6) 0.018(4) Uani 1 1 d G U . . .
C5 C 0.3563(6) 0.5510(4) 0.4287(6) 0.035(5) Uani 1 1 d G U . . .
H5 H 0.402817 0.566131 0.431358 0.042 Uiso 1 1 calc R U . . .
C6 C 0.2896(8) 0.5741(4) 0.4413(6) 0.035(5) Uani 1 1 d G U . . .
H6 H 0.291392 0.604641 0.452304 0.042 Uiso 1 1 calc R U . . .
C13 C 0.500000 0.2632(12) 0.4721(13) 0.033(5) Uani 1 2 d S TU P . .
C7 C 0.501(4) 0.4269(7) 0.1616(5) 0.013(6) Uani 0.25 1 d G U P A -1
C8 C 0.511(3) 0.3880(5) 0.1921(7) 0.016(6) Uani 0.5 1 d G U P A -1
H8 H 0.516614 0.358973 0.177191 0.019 Uiso 0.5 1 calc R U P A -1
C9 C 0.512(2) 0.3924(5) 0.2447(6) 0.016(6) Uani 0.5 1 d G U P A -1
H9 H 0.518558 0.366404 0.265052 0.019 Uiso 0.5 1 calc R U P A -1
C10 C 0.503(3) 0.4358(6) 0.2669(5) 0.017(5) Uani 0.5 1 d G U P A -1
C11 C 0.493(3) 0.4747(5) 0.2365(6) 0.017(6) Uani 0.5 1 d G U P A -1
H11 H 0.487633 0.503751 0.251352 0.021 Uiso 0.5 1 calc R U P A -1
C12 C 0.492(3) 0.4703(5) 0.1838(6) 0.015(6) Uani 0.5 1 d G U P A -1
H12 H 0.485688 0.496321 0.163490 0.018 Uiso 0.5 1 calc R U P A -1
C14 C 0.4336(17) 0.2863(9) 0.4658(11) 0.051(5) Uani 1 1 d . U . . .
H14 H 0.387502 0.272263 0.473480 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4360(18) 0.3341(10) 0.4466(12) 0.055(6) Uani 1 1 d . U . . .
H15 H 0.390834 0.350215 0.441725 0.066 Uiso 1 1 calc R U . . .
C16 C 0.500000 0.3541(11) 0.4363(12) 0.026(5) Uani 1 2 d S TU P A .
C17 C 0.4268(12) 0.4785(7) 0.3992(7) 0.015(3) Uani 1 1 d . U . . .
C18 C 0.500000 0.4407(10) 0.3240(11) 0.018(4) Uani 1 2 d S TU P . .
C19 C 0.500000 0.3964(10) 0.3541(11) 0.016(4) Uani 1 2 d S TU P A .
H19A H 0.544544 0.378389 0.344994 0.020 Uiso 0.5 1 calc R U P . .
H19B H 0.455456 0.378389 0.344994 0.020 Uiso 0.5 1 calc R U P . .
C20 C 0.500000 0.4045(10) 0.4113(11) 0.020(4) Uani 1 2 d S TU P . .
C21 C 0.4287(12) 0.4307(7) 0.4248(8) 0.018(4) Uani 1 1 d . U . . .
H21A H 0.425990 0.434535 0.461454 0.021 Uiso 1 1 calc R U . . .
H21B H 0.384654 0.412921 0.414178 0.021 Uiso 1 1 calc R U . . .
C22 C 0.500000 0.5058(10) 0.4131(11) 0.015(5) Uani 1 2 d S TU P . .
H22A H 0.499998 0.512297 0.449351 0.018 Uiso 1 2 calc R U P . .
H22B H 0.500002 0.535187 0.395233 0.018 Uiso 1 2 calc R U P . .
C23 C 0.5705(11) 0.4691(7) 0.3402(7) 0.013(4) Uani 1 1 d . U . . .
H23A H 0.570195 0.498478 0.322287 0.016 Uiso 1 1 calc R U . . .
H23B H 0.616051 0.452478 0.330184 0.016 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 O1 2.050(16) . ?
Hf1 O1 2.050(16) 9_566 ?
Hf1 O1 2.050(16) 10 ?
Hf1 O1 2.050(16) 2_566 ?
Hf1 O4 2.05(2) 11_566 ?
Hf1 O4 2.05(2) 3 ?
Hf2 F1 1.86(4) . ?
Hf2 F2 1.89(3) . ?
Hf2 F2 1.89(3) 10 ?
Hf2 O2 2.11(2) 10 ?
Hf2 O2 2.11(2) . ?
Hf2 O7 2.21(3) 5_455 ?
Hf3 F3 1.90(2) . ?
Hf3 F4 1.95(2) . ?
Hf3 F5 2.019(18) . ?
Hf3 O5 2.074(19) 8 ?
Hf3 O3 2.075(19) 5_545 ?
Hf3 O6 2.107(17) . ?
P1 O1 1.477(17) . ?
P1 O3 1.51(2) . ?
P1 O2 1.54(2) . ?
P1 C1 1.786(11) . ?
P2 O5 1.46(2) . ?
P2 O5 1.46(2) 10_655 ?
P2 O4 1.53(2) . ?
P2 C7 1.791(15) . ?
P3 O7 1.44(3) . ?
P3 O6 1.481(19) 10_655 ?
P3 O6 1.481(19) . ?
P3 C13 1.80(3) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 C17 1.54(2) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C13 C14 1.36(3) 10_655 ?
C13 C14 1.36(3) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 C18 1.51(3) . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.47(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.29(3) . ?
C15 H15 0.9300 . ?
C16 C20 1.60(4) . ?
C17 C21 1.54(3) . ?
C17 C22 1.55(3) . ?
C17 C23 1.58(3) 10_655 ?
C18 C19 1.50(4) . ?
C18 C23 1.55(3) . ?
C18 C23 1.55(3) 10_655 ?
C19 C20 1.52(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.51(3) . ?
C20 C21 1.51(3) 10_655 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?

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 180.0 . 9_566 ?
O1 Hf1 O1 89.0(9) . 10 ?
O1 Hf1 O1 91.0(9) 9_566 10 ?
O1 Hf1 O1 91.0(9) . 2_566 ?
O1 Hf1 O1 89.0(9) 9_566 2_566 ?
O1 Hf1 O1 180.0(9) 10 2_566 ?
O1 Hf1 O4 88.1(6) . 11_566 ?
O1 Hf1 O4 91.9(6) 9_566 11_566 ?
O1 Hf1 O4 88.1(6) 10 11_566 ?
O1 Hf1 O4 91.9(6) 2_566 11_566 ?
O1 Hf1 O4 91.9(6) . 3 ?
O1 Hf1 O4 88.1(6) 9_566 3 ?
O1 Hf1 O4 91.9(6) 10 3 ?
O1 Hf1 O4 88.1(6) 2_566 3 ?
O4 Hf1 O4 180.0 11_566 3 ?
F1 Hf2 F2 91.5(14) . . ?
F1 Hf2 F2 91.5(14) . 10 ?
F2 Hf2 F2 87(2) . 10 ?
F1 Hf2 O2 91.3(10) . 10 ?
F2 Hf2 O2 85.2(12) . 10 ?
F2 Hf2 O2 171.5(12) 10 10 ?
F1 Hf2 O2 91.3(10) . . ?
F2 Hf2 O2 171.5(12) . . ?
F2 Hf2 O2 85.2(12) 10 . ?
O2 Hf2 O2 102.8(12) 10 . ?
F1 Hf2 O7 172.1(15) . 5_455 ?
F2 Hf2 O7 94.2(11) . 5_455 ?
F2 Hf2 O7 94.2(11) 10 5_455 ?
O2 Hf2 O7 83.8(8) 10 5_455 ?
O2 Hf2 O7 83.8(8) . 5_455 ?
F3 Hf3 F4 90.7(12) . . ?
F3 Hf3 F5 91.2(9) . . ?
F4 Hf3 F5 86.8(10) . . ?
F3 Hf3 O5 176.5(9) . 8 ?
F4 Hf3 O5 89.3(11) . 8 ?
F5 Hf3 O5 92.3(8) . 8 ?
F3 Hf3 O3 92.0(9) . 5_545 ?
F4 Hf3 O3 99.5(10) . 5_545 ?
F5 Hf3 O3 172.9(8) . 5_545 ?
O5 Hf3 O3 84.6(7) 8 5_545 ?
F3 Hf3 O6 89.2(9) . . ?
F4 Hf3 O6 175.3(9) . . ?
F5 Hf3 O6 88.5(7) . . ?
O5 Hf3 O6 91.2(8) 8 . ?
O3 Hf3 O6 85.1(7) 5_545 . ?
O1 P1 O3 112.4(10) . . ?
O1 P1 O2 104.5(12) . . ?
O3 P1 O2 114.8(13) . . ?
O1 P1 C1 107.8(9) . . ?
O3 P1 C1 106.6(9) . . ?
O2 P1 C1 110.6(10) . . ?
O5 P2 O5 110.8(18) . 10_655 ?
O5 P2 O4 111.3(9) . . ?
O5 P2 O4 111.3(9) 10_655 . ?
O5 P2 C7 108(2) . . ?
O5 P2 C7 107.1(19) 10_655 . ?
O4 P2 C7 108.0(11) . . ?
O7 P3 O6 110.5(9) . 10_655 ?
O7 P3 O6 110.5(9) . . ?
O6 P3 O6 111.7(15) 10_655 . ?
O7 P3 C13 111.3(16) . . ?
O6 P3 C13 106.4(9) 10_655 . ?
O6 P3 C13 106.4(9) . . ?
P1 O1 Hf1 174.0(12) . . ?
P1 O2 Hf2 149.6(14) . . ?
P1 O3 Hf3 158.3(12) . 5_455 ?
P2 O4 Hf1 144.7(14) . 3 ?
P2 O5 Hf3 169.0(15) . 8_554 ?
P3 O6 Hf3 154.7(11) . . ?
P3 O7 Hf2 174.5(18) . 5_545 ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 119.8(8) . . ?
C6 C1 P1 120.2(8) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C17 118.9(11) . . ?
C5 C4 C17 121.1(11) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C14 C13 C14 119(3) 10_655 . ?
C14 C13 P3 120.5(17) 10_655 . ?
C14 C13 P3 120.5(17) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P2 117.2(11) . . ?
C12 C7 P2 122.8(11) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C18 120.4(15) . . ?
C11 C10 C18 119.5(15) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C13 C14 C15 119(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 121(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C15 121(4) . 10_655 ?
C15 C16 C20 119.5(18) . . ?
C15 C16 C20 119.5(18) 10_655 . ?
C21 C17 C4 111.8(16) . . ?
C21 C17 C22 109.6(18) . . ?
C4 C17 C22 112.7(16) . . ?
C21 C17 C23 106.1(16) . 10_655 ?
C4 C17 C23 109.2(15) . 10_655 ?
C22 C17 C23 107.2(17) . 10_655 ?
C19 C18 C10 116(2) . . ?
C19 C18 C23 107.8(16) . . ?
C10 C18 C23 107(2) . . ?
C19 C18 C23 107.8(16) . 10_655 ?
C10 C18 C23 111(2) . 10_655 ?
C23 C18 C23 107(2) . 10_655 ?
C18 C19 C20 113(2) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C21 113(2) . 10_655 ?
C21 C20 C19 108.1(16) . . ?
C21 C20 C19 108.1(16) 10_655 . ?
C21 C20 C16 111.1(16) . . ?
C21 C20 C16 111.1(16) 10_655 . ?
C19 C20 C16 105(2) . . ?
C20 C21 C17 111.4(19) . . ?
C20 C21 H21A 109.4 . . ?
C17 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C17 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C17 C22 C17 112(2) . 10_655 ?
C17 C22 H22A 109.2 . . ?
C17 C22 H22A 109.2 10_655 . ?
C17 C22 H22B 109.2 . . ?
C17 C22 H22B 109.2 10_655 . ?
H22A C22 H22B 107.9 . . ?
C18 C23 C17 112.7(17) . 10_655 ?
C18 C23 H23A 109.0 . . ?
C17 C23 H23A 109.0 10_655 . ?
C18 C23 H23B 109.0 . . ?
C17 C23 H23B 109.0 10_655 . ?
H23A C23 H23B 107.8 . . ?

_refine_diff_density_max         10.312
_refine_diff_density_min         -5.500
_refine_diff_density_rms         0.395




