# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2_a
_database_code_depnum_ccdc_archive 'CCDC 2165575'
loop_
_audit_author_name
_audit_author_address
'Wenqing Wang'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-04-10 deposited with the CCDC.	2022-07-08 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            'C65 H40 Al Cl2 F36 O4'
_chemical_formula_weight         1666.85

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'
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.206(2)
_cell_length_b                   14.384(3)
_cell_length_c                   22.981(4)
_cell_angle_alpha                72.206(6)
_cell_angle_beta                 78.785(6)
_cell_angle_gamma                70.084(7)
_cell_volume                     3299.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             1666
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.263
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24356
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             11878
_reflns_number_gt                9832
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1203P)²+3.3457P] 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         11878
_refine_ls_number_parameters     1139
_refine_ls_number_restraints     3233
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2113
_refine_ls_wR_factor_gt          0.1990
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.008
_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
C101 C 0.4376(3) 0.8348(2) 0.11085(13) 0.0329(6) Uani 1 1 d . U . . .
H1 H 0.384662 0.793183 0.125660 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5184(3) 0.8345(2) 0.14992(12) 0.0324(6) Uani 1 1 d . U . . .
C3 C 0.5989(3) 0.8945(2) 0.12664(13) 0.0330(6) Uani 1 1 d . U . . .
H3 H 0.654232 0.894185 0.152115 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6005(3) 0.9565(2) 0.06554(12) 0.0303(6) Uani 1 1 d . U . . .
C5 C 0.5072(3) 0.9640(2) 0.02910(12) 0.0296(6) Uani 1 1 d . U . . .
C6 C 0.4327(3) 0.8958(2) 0.04963(12) 0.0298(6) Uani 1 1 d . U . . .
C7 C 0.6859(3) 1.0184(2) 0.04109(12) 0.0306(6) Uani 1 1 d . U . . .
C8 C 0.6523(3) 1.1037(2) -0.00956(12) 0.0308(6) Uani 1 1 d . U . . .
C9 C 0.7022(3) 1.1882(2) -0.01819(12) 0.0334(6) Uani 1 1 d . U . . .
C10 C 0.6385(4) 1.2888(3) -0.05042(14) 0.0421(7) Uani 1 1 d . U . . .
H10 H 0.563956 1.300896 -0.067366 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6844(4) 1.3688(3) -0.05716(16) 0.0507(8) Uani 1 1 d . U . . .
H11 H 0.641422 1.434286 -0.078774 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7948(4) 1.3523(3) -0.03190(16) 0.0517(8) Uani 1 1 d . U . . .
H12 H 0.827900 1.406185 -0.038256 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8556(4) 1.2562(3) 0.00268(15) 0.0452(8) Uani 1 1 d . U . . .
H13 H 0.927910 1.246673 0.020627 0.054 Uiso 1 1 calc R U . . .
C14 C 0.8106(3) 1.1729(2) 0.01126(13) 0.0356(6) Uani 1 1 d . U . . .
C15 C 0.8696(3) 1.0719(2) 0.04970(13) 0.0339(6) Uani 1 1 d . U . . .
C16 C 0.8070(3) 0.9953(2) 0.06555(12) 0.0321(6) Uani 1 1 d . U . . .
C17 C 0.8708(3) 0.8962(3) 0.09920(14) 0.0384(7) Uani 1 1 d . U . . .
H17 H 0.833991 0.843946 0.107241 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9864(3) 0.8751(3) 0.12038(16) 0.0450(7) Uani 1 1 d . U . . .
H18 H 1.026108 0.809433 0.143108 0.054 Uiso 1 1 calc R U . . .
C19 C 1.0439(3) 0.9515(3) 0.10789(16) 0.0452(8) Uani 1 1 d . U . . .
H19 H 1.120158 0.937961 0.123760 0.054 Uiso 1 1 calc R U . . .
C20 C 0.9881(3) 1.0472(3) 0.07206(15) 0.0405(7) Uani 1 1 d . U . . .
H20 H 1.029467 1.096946 0.062299 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5143(3) 0.7696(3) 0.21682(13) 0.0387(7) Uani 1 1 d . U . . .
C22 C 0.3802(5) 0.8063(5) 0.24839(19) 0.0867(17) Uani 1 1 d . U . . .
H22A H 0.319161 0.801863 0.226046 0.130 Uiso 1 1 calc R U . . .
H22B H 0.374924 0.763949 0.289608 0.130 Uiso 1 1 calc R U . . .
H22C H 0.362230 0.876009 0.249354 0.130 Uiso 1 1 calc R U . . .
C23 C 0.5412(6) 0.6586(4) 0.2176(2) 0.0796(14) Uani 1 1 d . U . . .
H23A H 0.481016 0.653417 0.195094 0.119 Uiso 1 1 calc R U . . .
H23B H 0.626135 0.633569 0.198911 0.119 Uiso 1 1 calc R U . . .
H23C H 0.533538 0.618494 0.259275 0.119 Uiso 1 1 calc R U . . .
C24 C 0.6097(5) 0.7769(4) 0.25238(17) 0.0683(12) Uani 1 1 d . U . . .
H24A H 0.593182 0.847038 0.252079 0.102 Uiso 1 1 calc R U . . .
H24B H 0.601857 0.736574 0.293997 0.102 Uiso 1 1 calc R U . . .
H24C H 0.694455 0.751649 0.233633 0.102 Uiso 1 1 calc R U . . .
C25 C -0.0667(2) 0.75218(19) 0.40379(11) 0.0223(5) Uani 1 1 d . U . . .
C26 C -0.1462(2) 0.69326(19) 0.40989(11) 0.0228(5) Uani 1 1 d . U . . .
H26 H -0.214721 0.719672 0.386289 0.027 Uiso 1 1 calc R U . . .
C27 C -0.1269(2) 0.59454(19) 0.45068(11) 0.0203(5) Uani 1 1 d . U . . .
C28 C -0.0174(2) 0.55212(19) 0.48343(11) 0.0194(5) Uani 1 1 d . U . . .
C29 C 0.0536(2) 0.61620(18) 0.48508(11) 0.0198(5) Uani 1 1 d . U . . .
C30 C 0.0292(2) 0.71417(19) 0.44374(11) 0.0221(5) Uani 1 1 d . U . . .
H30 H 0.078439 0.755258 0.442853 0.027 Uiso 1 1 calc R U . . .
C31 C 0.1564(2) 0.57506(19) 0.52432(11) 0.0209(5) Uani 1 1 d . U . . .
C32 C 0.2054(2) 0.6398(2) 0.54520(11) 0.0236(5) Uani 1 1 d . U . . .
C33 C 0.1330(3) 0.7407(2) 0.54623(13) 0.0297(6) Uani 1 1 d . U . . .
H33 H 0.053338 0.768324 0.531346 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1778(3) 0.7994(2) 0.56888(15) 0.0382(7) Uani 1 1 d . U . . .
H34 H 0.129544 0.866564 0.568341 0.046 Uiso 1 1 calc R U . . .
C35 C 0.2957(3) 0.7581(3) 0.59263(16) 0.0434(7) Uani 1 1 d . U . . .
H35 H 0.327105 0.798277 0.606968 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3656(3) 0.6582(3) 0.59486(14) 0.0375(7) Uani 1 1 d . U . . .
H36 H 0.442734 0.630818 0.612064 0.045 Uiso 1 1 calc R U . . .
C37 C 0.3235(3) 0.5966(2) 0.57190(11) 0.0265(5) Uani 1 1 d . U . . .
C38 C 0.3960(3) 0.4906(2) 0.57385(11) 0.0261(5) Uani 1 1 d . U . . .
C39 C 0.5240(3) 0.4498(2) 0.58687(12) 0.0327(6) Uani 1 1 d . U . . .
H39 H 0.562675 0.490682 0.596088 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5928(3) 0.3509(3) 0.58624(13) 0.0366(7) Uani 1 1 d . U . . .
H40 H 0.676585 0.324984 0.596138 0.044 Uiso 1 1 calc R U . . .
C41 C 0.5381(3) 0.2890(2) 0.57085(13) 0.0344(6) Uani 1 1 d . U . . .
H41 H 0.586037 0.222787 0.569073 0.041 Uiso 1 1 calc R U . . .
C42 C 0.4122(3) 0.3265(2) 0.55824(12) 0.0282(6) Uani 1 1 d . U . . .
H42 H 0.376159 0.285470 0.547419 0.034 Uiso 1 1 calc R U . . .
C43 C 0.3377(2) 0.4263(2) 0.56159(11) 0.0238(5) Uani 1 1 d . U . . .
C44 C 0.2065(2) 0.4684(2) 0.54518(11) 0.0214(5) Uani 1 1 d . U . . .
C45 C -0.0772(3) 0.8540(2) 0.35534(13) 0.0290(6) Uani 1 1 d . U . . .
C46 C -0.1746(3) 0.8749(2) 0.31057(16) 0.0429(8) Uani 1 1 d . U . . .
H46A H -0.149257 0.820549 0.290554 0.064 Uiso 1 1 calc R U . . .
H46B H -0.257271 0.878612 0.332861 0.064 Uiso 1 1 calc R U . . .
H46C H -0.178138 0.938670 0.280341 0.064 Uiso 1 1 calc R U . . .
C47 C 0.0524(3) 0.8511(3) 0.31774(17) 0.0490(9) Uani 1 1 d . U . . .
H47A H 0.078149 0.796685 0.297760 0.073 Uiso 1 1 calc R U . . .
H47B H 0.045492 0.915212 0.287375 0.073 Uiso 1 1 calc R U . . .
H47C H 0.114769 0.839710 0.344529 0.073 Uiso 1 1 calc R U . . .
C48 C -0.1179(4) 0.9406(2) 0.38705(17) 0.0486(8) Uani 1 1 d . U . . .
H48A H -0.124601 1.004628 0.356666 0.073 Uiso 1 1 calc R U . . .
H48B H -0.199167 0.942590 0.410540 0.073 Uiso 1 1 calc R U . . .
H48C H -0.055602 0.929064 0.413884 0.073 Uiso 1 1 calc R U . . .
C49 C 0.5556(3) 0.2766(3) 0.19692(13) 0.0358(6) Uani 1 1 d . U . . .
C50 C 0.5213(3) 0.3140(3) 0.12915(15) 0.0445(8) Uani 1 1 d . U . . .
C51 C 0.6827(3) 0.1890(3) 0.20163(18) 0.0546(9) Uani 1 1 d . U . . .
C52 C 0.5693(4) 0.3676(3) 0.21495(17) 0.0513(8) Uani 1 1 d . U . . .
C53 C 0.1694(3) 0.2050(3) 0.18494(17) 0.0453(8) Uani 1 1 d . U . . .
C54 C 0.0748(4) 0.2855(3) 0.1392(2) 0.0607(10) Uani 1 1 d . U . . .
C55 C 0.2781(4) 0.1360(3) 0.1508(2) 0.0606(10) Uani 1 1 d . U . . .
C56 C 0.0937(4) 0.1399(3) 0.2348(2) 0.0594(10) Uani 1 1 d . U . . .
C57 C 0.3404(3) 0.1098(2) 0.37996(13) 0.0334(6) Uani 1 1 d . U . . .
C58 C 0.2531(3) 0.0422(3) 0.41433(17) 0.0472(8) Uani 1 1 d . U . . .
C59 C 0.4756(3) 0.0382(3) 0.36515(15) 0.0425(7) Uani 1 1 d . U . . .
C60 C 0.3504(4) 0.1727(3) 0.42192(16) 0.0508(8) Uani 1 1 d . U . . .
F1 F 0.5124(2) -0.04554(17) 0.41110(10) 0.0597(6) Uani 1 1 d . U . . .
F2 F 0.4786(2) 0.00695(18) 0.31651(10) 0.0567(6) Uani 1 1 d . U . . .
F3 F 0.56275(18) 0.08779(18) 0.35277(10) 0.0559(6) Uani 1 1 d . U . . .
F4 F 0.2657(2) -0.03057(16) 0.38734(11) 0.0593(6) Uani 1 1 d . U . . .
F5 F 0.2780(3) -0.00380(19) 0.47279(10) 0.0695(7) Uani 1 1 d . U . . .
F6 F 0.1308(2) 0.09750(17) 0.41468(12) 0.0662(7) Uani 1 1 d . U . . .
F7 F 0.4272(3) 0.1166(2) 0.46592(11) 0.0797(8) Uani 1 1 d . U . . .
F8 F 0.2352(3) 0.2135(2) 0.44876(11) 0.0748(8) Uani 1 1 d . U . . .
F9 F 0.3956(2) 0.24886(17) 0.38907(11) 0.0608(6) Uani 1 1 d . U . . .
F10 F 0.0207(3) 0.1084(2) 0.20943(15) 0.0767(8) Uani 1 1 d . U . . .
F11 F 0.1765(3) 0.05604(18) 0.26612(13) 0.0748(8) Uani 1 1 d . U . . .
F12 F 0.0217(3) 0.1901(2) 0.27377(14) 0.0772(7) Uani 1 1 d . U . . .
F13 F 0.0497(3) 0.2442(2) 0.09998(14) 0.0930(10) Uani 1 1 d . U . . .
F14 F -0.0363(3) 0.3280(2) 0.16819(15) 0.0827(8) Uani 1 1 d . U . . .
F15 F 0.1241(3) 0.35941(19) 0.10559(12) 0.0729(7) Uani 1 1 d . U . . .
F16 F 0.2438(3) 0.0634(2) 0.13926(16) 0.0852(9) Uani 1 1 d . U . . .
F17 F 0.3762(2) 0.08827(19) 0.18544(14) 0.0699(7) Uani 1 1 d . U . . .
F18 F 0.3197(3) 0.1922(2) 0.09725(13) 0.0784(8) Uani 1 1 d . U . . .
F19 F 0.77124(19) 0.2097(2) 0.15567(10) 0.0634(6) Uani 1 1 d . U . . .
F20 F 0.7301(2) 0.1735(2) 0.25473(11) 0.0758(8) Uani 1 1 d . U . . .
F21 F 0.6671(2) 0.10161(18) 0.20184(12) 0.0672(7) Uani 1 1 d . U . . .
F22 F 0.5444(2) 0.2341(2) 0.10635(10) 0.0624(6) Uani 1 1 d . U . . .
F23 F 0.5899(2) 0.3740(2) 0.09315(9) 0.0624(6) Uani 1 1 d . U . . .
F24 F 0.40017(19) 0.36613(16) 0.12597(9) 0.0490(5) Uani 1 1 d . U . . .
F25 F 0.5583(3) 0.3496(2) 0.27583(10) 0.0694(7) Uani 1 1 d . U . . .
F26 F 0.6817(2) 0.3845(2) 0.19364(13) 0.0755(7) Uani 1 1 d . U . . .
F27 F 0.4766(2) 0.45418(17) 0.19323(12) 0.0632(6) Uani 1 1 d . U . . .
O2 O 0.46402(19) 0.23944(16) 0.23470(9) 0.0337(4) Uani 1 1 d . U . . .
O3 O 0.2129(2) 0.25867(17) 0.21049(10) 0.0394(5) Uani 1 1 d . U . . .
O4 O 0.28916(19) 0.17166(16) 0.32841(9) 0.0333(4) Uani 1 1 d . U . . .
Al1 Al 0.30443(7) 0.26337(6) 0.26058(3) 0.02217(19) Uani 1 1 d . U . . .
C1_1 C 0.207272 1.403366 -0.059132 0.165 Uani 0.369 1 d D U P A 1
H1A_1 H 0.215278 1.439932 -0.102125 0.198 Uiso 0.369(3) 1 calc R U P A 1
H1AB_1 H 0.128160 1.442592 -0.040803 0.198 Uiso 0.369(3) 1 calc R U P A 1
Cl1_1 Cl 0.3139(4) 1.4110(5) -0.0305(3) 0.1106(17) Uani 0.369(3) 1 d D U P A 1
Cl2_1 Cl 0.186681 1.299319 -0.057539 0.137 Uani 0.369 1 d D U P A 1
C1_2 C 0.162(2) 1.4531(15) -0.0827(12) 0.161(4) Uani 0.417(3) 1 d D U P B 2
H1A_2 H 0.181500 1.486002 -0.125409 0.193 Uiso 0.417(3) 1 calc R U P B 2
H1AB_2 H 0.084007 1.500823 -0.069228 0.193 Uiso 0.417(3) 1 calc R U P B 2
Cl1_2 Cl 0.1147(5) 1.3704(4) -0.0874(3) 0.1438(19) Uani 0.417(3) 1 d D U P B 2
Cl2_2 Cl 0.2584(9) 1.4630(6) -0.0522(3) 0.154(2) Uani 0.417(3) 1 d D U P B 2
C1_3 C 0.133(3) 1.388(2) -0.054(2) 0.155(4) Uani 0.214(2) 1 d D U P C 3
H1A_3 H 0.119708 1.406017 -0.096972 0.186 Uiso 0.214(2) 1 calc R U P C 3
H1AB_3 H 0.071771 1.352763 -0.031695 0.186 Uiso 0.214(2) 1 calc R U P C 3
Cl1_3 Cl 0.0854(13) 1.4925(9) -0.0366(6) 0.159(3) Uani 0.214(2) 1 d D U P C 3
Cl2_3 Cl 0.2672(12) 1.3016(8) -0.0485(6) 0.157(4) Uani 0.214(2) 1 d D U P C 3
O1_4 O 0.2520(4) 0.3849(3) 0.2713(2) 0.0319(7) Uani 0.811(3) 1 d D U P D 1
C1_4 C 0.1522(5) 0.4665(3) 0.2797(2) 0.0415(9) Uani 0.811(3) 1 d D U P D 1
C2_4 C 0.1361(5) 0.5526(3) 0.2194(2) 0.0542(10) Uani 0.811(3) 1 d D U P D 1
F1_4 F 0.2256(3) 0.5993(2) 0.20753(17) 0.0700(9) Uani 0.811(3) 1 d D U P D 1
F2_4 F 0.0259(4) 0.6258(3) 0.2222(3) 0.0781(14) Uani 0.811(3) 1 d D U P D 1
F3_4 F 0.1461(5) 0.5116(3) 0.17241(19) 0.0691(11) Uani 0.811(3) 1 d D U P D 1
C3_4 C 0.0261(5) 0.4392(4) 0.3018(2) 0.0550(11) Uani 0.811(3) 1 d D U P D 1
F4_4 F 0.0445(4) 0.3485(3) 0.3418(2) 0.0796(13) Uani 0.811(3) 1 d D U P D 1
F5_4 F -0.0229(3) 0.4342(3) 0.25511(19) 0.0737(9) Uani 0.811(3) 1 d D U P D 1
F6_4 F -0.0631(6) 0.5089(6) 0.3272(4) 0.0723(17) Uani 0.811(3) 1 d D U P D 1
C4_4 C 0.1863(5) 0.5050(4) 0.3287(2) 0.0575(11) Uani 0.811(3) 1 d D U P D 1
F7_4 F 0.1702(4) 0.4436(3) 0.38478(13) 0.0870(12) Uani 0.811(3) 1 d D U P D 1
F8_4 F 0.1146(4) 0.5958(3) 0.33308(19) 0.0774(12) Uani 0.811(3) 1 d D U P D 1
F9_4 F 0.3076(4) 0.5064(4) 0.3181(2) 0.0787(11) Uani 0.811(3) 1 d D U P D 1
O1_5 O 0.232(2) 0.3861(17) 0.2628(11) 0.051(2) Uani 0.189(3) 1 d D U P D 2
C1_5 C 0.1360(17) 0.4671(13) 0.2747(7) 0.0558(19) Uani 0.189(3) 1 d D U P D 2
C2_5 C 0.0679(15) 0.5241(11) 0.2153(7) 0.063(2) Uani 0.189(3) 1 d D U P D 2
F1_5 F 0.152(2) 0.5419(16) 0.1675(10) 0.080(4) Uani 0.189(3) 1 d D U P D 2
F2_5 F -0.0099(19) 0.6173(13) 0.2126(12) 0.079(5) Uani 0.189(3) 1 d D U P D 2
F3_5 F 0.0010(13) 0.4693(10) 0.2088(7) 0.075(3) Uani 0.189(3) 1 d D U P D 2
C3_5 C 0.0384(16) 0.4301(12) 0.3263(6) 0.052(2) Uani 0.189(3) 1 d D U P D 2
F4_5 F 0.0793(13) 0.4053(10) 0.3810(5) 0.064(3) Uani 0.189(3) 1 d D U P D 2
F5_5 F 0.0169(18) 0.3522(12) 0.3152(7) 0.062(3) Uani 0.189(3) 1 d D U P D 2
F6_5 F -0.075(2) 0.501(2) 0.3274(18) 0.066(4) Uani 0.189(3) 1 d D U P D 2
C4_5 C 0.1834(14) 0.5414(11) 0.2940(7) 0.062(2) Uani 0.189(3) 1 d D U P D 2
F7_5 F 0.2665(19) 0.4876(15) 0.3362(8) 0.078(3) Uani 0.189(3) 1 d D U P D 2
F8_5 F 0.0841(17) 0.6148(13) 0.3109(8) 0.070(3) Uani 0.189(3) 1 d D U P D 2
F9_5 F 0.2432(15) 0.5927(11) 0.2466(8) 0.083(3) Uani 0.189(3) 1 d D U P D 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
C101 C2 1.392(4) . ?
C101 C6 1.412(4) . ?
C101 H1 0.9300 . ?
C2 C3 1.381(4) . ?
C2 C21 1.537(4) . ?
C3 C4 1.415(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.420(4) . ?
C4 C7 1.445(4) . ?
C5 C6 1.415(4) . ?
C5 C5 1.418(5) 2_675 ?
C6 C8 1.445(4) 2_675 ?
C7 C8 1.409(4) . ?
C7 C16 1.463(4) . ?
C8 C9 1.450(4) . ?
C9 C10 1.414(5) . ?
C9 C14 1.424(4) . ?
C10 C11 1.370(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.454(5) . ?
C15 C20 1.409(4) . ?
C15 C16 1.421(4) . ?
C16 C17 1.411(4) . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C24 1.512(5) . ?
C21 C23 1.516(6) . ?
C21 C22 1.527(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.388(4) . ?
C25 C30 1.404(4) . ?
C25 C45 1.528(4) . ?
C26 C27 1.413(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.418(3) . ?
C27 C44 1.446(4) 2_566 ?
C28 C28 1.414(5) 2_566 ?
C28 C29 1.420(3) . ?
C29 C30 1.408(4) . ?
C29 C31 1.451(3) . ?
C30 H30 0.9300 . ?
C31 C44 1.403(4) . ?
C31 C32 1.457(3) . ?
C32 C33 1.406(4) . ?
C32 C37 1.427(4) . ?
C33 C34 1.377(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.397(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.455(4) . ?
C38 C39 1.406(4) . ?
C38 C43 1.415(4) . ?
C39 C40 1.370(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.394(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.382(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.411(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.463(3) . ?
C45 C48 1.526(4) . ?
C45 C47 1.534(4) . ?
C45 C46 1.538(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 O2 1.355(4) . ?
C49 C51 1.542(5) . ?
C49 C52 1.550(5) . ?
C49 C50 1.563(4) . ?
C50 F24 1.313(4) . ?
C50 F22 1.332(4) . ?
C50 F23 1.338(4) . ?
C51 F21 1.325(5) . ?
C51 F19 1.338(4) . ?
C51 F20 1.352(5) . ?
C52 F25 1.331(4) . ?
C52 F26 1.335(4) . ?
C52 F27 1.348(5) . ?
C53 O3 1.351(4) . ?
C53 C55 1.538(6) . ?
C53 C56 1.553(6) . ?
C53 C54 1.556(5) . ?
C54 F15 1.328(5) . ?
C54 F14 1.333(6) . ?
C54 F13 1.336(5) . ?
C55 F16 1.338(5) . ?
C55 F17 1.343(5) . ?
C55 F18 1.345(5) . ?
C56 F12 1.301(5) . ?
C56 F11 1.342(5) . ?
C56 F10 1.346(4) . ?
C57 O4 1.341(3) . ?
C57 C58 1.551(5) . ?
C57 C60 1.552(5) . ?
C57 C59 1.556(4) . ?
C58 F4 1.327(4) . ?
C58 F6 1.330(4) . ?
C58 F5 1.341(4) . ?
C59 F2 1.317(4) . ?
C59 F3 1.337(4) . ?
C59 F1 1.338(4) . ?
C60 F9 1.323(5) . ?
C60 F7 1.335(4) . ?
C60 F8 1.337(5) . ?
O2 Al1 1.721(2) . ?
O3 Al1 1.713(2) . ?
O4 Al1 1.730(2) . ?
Al1 O1_5 1.68(2) . ?
Al1 O1_4 1.723(4) . ?
C1_1 Cl1_1 1.520(5) . ?
C1_1 Cl2_1 1.5788 . ?
C1_1 H1A_1 0.9700 . ?
C1_1 H1AB_1 0.9700 . ?
C1_2 Cl2_2 1.468(12) . ?
C1_2 Cl1_2 1.492(13) . ?
C1_2 H1A_2 0.9700 . ?
C1_2 H1AB_2 0.9700 . ?
C1_3 Cl1_3 1.562(16) . ?
C1_3 Cl2_3 1.587(16) . ?
C1_3 H1A_3 0.9700 . ?
C1_3 H1AB_3 0.9700 . ?
Cl1_3 Cl1_3 2.29(3) 2_585 ?
O1_4 C1_4 1.351(5) . ?
C1_4 C3_4 1.545(6) . ?
C1_4 C2_4 1.544(6) . ?
C1_4 C4_4 1.552(6) . ?
C2_4 F2_4 1.327(6) . ?
C2_4 F1_4 1.331(6) . ?
C2_4 F3_4 1.349(6) . ?
C3_4 F4_4 1.322(5) . ?
C3_4 F5_4 1.327(6) . ?
C3_4 F6_4 1.339(6) . ?
C4_4 F8_4 1.302(6) . ?
C4_4 F9_4 1.340(6) . ?
C4_4 F7_4 1.340(6) . ?
O1_5 C1_5 1.350(16) . ?
C1_5 C3_5 1.547(13) . ?
C1_5 C4_5 1.547(13) . ?
C1_5 C2_5 1.553(13) . ?
C2_5 F3_5 1.312(13) . ?
C2_5 F2_5 1.317(13) . ?
C2_5 F1_5 1.324(13) . ?
C3_5 F4_5 1.325(12) . ?
C3_5 F5_5 1.327(13) . ?
C3_5 F6_5 1.336(13) . ?
C4_5 F9_5 1.320(13) . ?
C4_5 F8_5 1.336(13) . ?
C4_5 F7_5 1.345(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C101 C6 122.7(3) . . ?
C2 C101 H1 118.7 . . ?
C6 C101 H1 118.7 . . ?
C3 C2 C101 117.9(3) . . ?
C3 C2 C21 122.4(3) . . ?
C101 C2 C21 119.7(3) . . ?
C2 C3 C4 122.6(3) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C7 122.5(3) . . ?
C5 C4 C7 119.3(2) . . ?
C6 C5 C5 119.9(3) . 2_675 ?
C6 C5 C4 119.8(3) . . ?
C5 C5 C4 120.2(3) 2_675 . ?
C101 C6 C5 118.0(3) . . ?
C101 C6 C8 122.3(3) . 2_675 ?
C5 C6 C8 119.6(2) . 2_675 ?
C8 C7 C4 118.4(3) . . ?
C8 C7 C16 118.5(3) . . ?
C4 C7 C16 123.1(3) . . ?
C7 C8 C6 118.7(3) . 2_675 ?
C7 C8 C9 118.4(3) . . ?
C6 C8 C9 122.9(3) 2_675 . ?
C10 C9 C14 118.3(3) . . ?
C10 C9 C8 121.5(3) . . ?
C14 C9 C8 119.9(3) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 118.6(3) . . ?
C13 C14 C15 122.3(3) . . ?
C9 C14 C15 119.1(3) . . ?
C20 C15 C16 118.5(3) . . ?
C20 C15 C14 121.8(3) . . ?
C16 C15 C14 119.7(3) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C7 122.1(3) . . ?
C15 C16 C7 119.3(3) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C24 C21 C23 109.0(4) . . ?
C24 C21 C22 109.0(4) . . ?
C23 C21 C22 108.2(4) . . ?
C24 C21 C2 112.7(3) . . ?
C23 C21 C2 109.2(3) . . ?
C22 C21 C2 108.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 117.5(2) . . ?
C26 C25 C45 123.2(2) . . ?
C30 C25 C45 119.3(2) . . ?
C25 C26 C27 122.3(2) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C28 118.4(2) . . ?
C26 C27 C44 122.1(2) . 2_566 ?
C28 C27 C44 119.1(2) . 2_566 ?
C28 C28 C27 120.3(3) 2_566 . ?
C28 C28 C29 120.2(3) 2_566 . ?
C27 C28 C29 119.5(2) . . ?
C30 C29 C28 118.1(2) . . ?
C30 C29 C31 122.5(2) . . ?
C28 C29 C31 119.1(2) . . ?
C25 C30 C29 122.5(2) . . ?
C25 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C44 C31 C29 118.4(2) . . ?
C44 C31 C32 118.8(2) . . ?
C29 C31 C32 122.7(2) . . ?
C33 C32 C37 118.5(2) . . ?
C33 C32 C31 121.7(2) . . ?
C37 C32 C31 119.3(2) . . ?
C34 C33 C32 121.1(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C32 118.6(3) . . ?
C36 C37 C38 122.4(3) . . ?
C32 C37 C38 119.0(2) . . ?
C39 C38 C43 118.6(3) . . ?
C39 C38 C37 121.8(3) . . ?
C43 C38 C37 119.6(2) . . ?
C40 C39 C38 121.3(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C38 119.0(2) . . ?
C42 C43 C44 121.0(2) . . ?
C38 C43 C44 119.5(2) . . ?
C31 C44 C27 118.8(2) . 2_566 ?
C31 C44 C43 118.0(2) . . ?
C27 C44 C43 123.2(2) 2_566 . ?
C48 C45 C25 109.4(2) . . ?
C48 C45 C47 109.4(3) . . ?
C25 C45 C47 109.7(2) . . ?
C48 C45 C46 109.3(2) . . ?
C25 C45 C46 111.4(2) . . ?
C47 C45 C46 107.7(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 C49 C51 108.0(3) . . ?
O2 C49 C52 111.2(3) . . ?
C51 C49 C52 110.0(3) . . ?
O2 C49 C50 109.9(2) . . ?
C51 C49 C50 109.1(3) . . ?
C52 C49 C50 108.7(3) . . ?
F24 C50 F22 107.9(3) . . ?
F24 C50 F23 107.9(3) . . ?
F22 C50 F23 108.1(3) . . ?
F24 C50 C49 111.1(3) . . ?
F22 C50 C49 110.2(3) . . ?
F23 C50 C49 111.5(3) . . ?
F21 C51 F19 108.1(3) . . ?
F21 C51 F20 107.3(3) . . ?
F19 C51 F20 107.3(3) . . ?
F21 C51 C49 111.7(3) . . ?
F19 C51 C49 112.4(3) . . ?
F20 C51 C49 109.8(3) . . ?
F25 C52 F26 107.3(3) . . ?
F25 C52 F27 107.9(3) . . ?
F26 C52 F27 108.2(3) . . ?
F25 C52 C49 110.2(3) . . ?
F26 C52 C49 112.8(3) . . ?
F27 C52 C49 110.3(3) . . ?
O3 C53 C55 111.9(3) . . ?
O3 C53 C56 110.3(3) . . ?
C55 C53 C56 110.3(3) . . ?
O3 C53 C54 106.2(3) . . ?
C55 C53 C54 110.1(3) . . ?
C56 C53 C54 107.9(3) . . ?
F15 C54 F14 108.3(4) . . ?
F15 C54 F13 106.8(4) . . ?
F14 C54 F13 107.3(4) . . ?
F15 C54 C53 110.5(3) . . ?
F14 C54 C53 111.8(4) . . ?
F13 C54 C53 111.9(3) . . ?
F16 C55 F17 107.3(3) . . ?
F16 C55 F18 108.6(4) . . ?
F17 C55 F18 108.2(4) . . ?
F16 C55 C53 112.8(4) . . ?
F17 C55 C53 109.3(3) . . ?
F18 C55 C53 110.5(3) . . ?
F12 C56 F11 107.9(4) . . ?
F12 C56 F10 109.0(4) . . ?
F11 C56 F10 107.5(3) . . ?
F12 C56 C53 111.8(3) . . ?
F11 C56 C53 109.0(3) . . ?
F10 C56 C53 111.4(4) . . ?
O4 C57 C58 108.0(3) . . ?
O4 C57 C60 110.9(3) . . ?
C58 C57 C60 109.4(3) . . ?
O4 C57 C59 111.2(2) . . ?
C58 C57 C59 108.3(3) . . ?
C60 C57 C59 109.0(3) . . ?
F4 C58 F6 106.2(3) . . ?
F4 C58 F5 107.5(3) . . ?
F6 C58 F5 107.9(3) . . ?
F4 C58 C57 111.7(3) . . ?
F6 C58 C57 111.1(3) . . ?
F5 C58 C57 112.2(3) . . ?
F2 C59 F3 107.5(3) . . ?
F2 C59 F1 107.1(3) . . ?
F3 C59 F1 107.7(3) . . ?
F2 C59 C57 110.5(3) . . ?
F3 C59 C57 110.7(3) . . ?
F1 C59 C57 113.1(3) . . ?
F9 C60 F7 107.5(3) . . ?
F9 C60 F8 107.7(3) . . ?
F7 C60 F8 108.2(3) . . ?
F9 C60 C57 110.3(3) . . ?
F7 C60 C57 112.7(3) . . ?
F8 C60 C57 110.3(3) . . ?
C49 O2 Al1 146.6(2) . . ?
C53 O3 Al1 150.8(2) . . ?
C57 O4 Al1 147.2(2) . . ?
O1_5 Al1 O3 97.9(8) . . ?
O1_5 Al1 O2 112.9(9) . . ?
O3 Al1 O2 113.92(11) . . ?
O3 Al1 O1_4 108.44(14) . . ?
O2 Al1 O1_4 106.78(17) . . ?
O1_5 Al1 O4 116.0(9) . . ?
O3 Al1 O4 107.79(11) . . ?
O2 Al1 O4 108.09(10) . . ?
O1_4 Al1 O4 111.89(17) . . ?
Cl1_1 C1_1 Cl2_1 124.3(2) . . ?
Cl1_1 C1_1 H1A_1 106.2 . . ?
Cl2_1 C1_1 H1A_1 106.2 . . ?
Cl1_1 C1_1 H1AB_1 106.2 . . ?
Cl2_1 C1_1 H1AB_1 106.2 . . ?
H1A_1 C1_1 H1AB_1 106.4 . . ?
Cl2_2 C1_2 Cl1_2 138.2(16) . . ?
Cl2_2 C1_2 H1A_2 102.5 . . ?
Cl1_2 C1_2 H1A_2 102.5 . . ?
Cl2_2 C1_2 H1AB_2 102.5 . . ?
Cl1_2 C1_2 H1AB_2 102.5 . . ?
H1A_2 C1_2 H1AB_2 104.9 . . ?
Cl1_3 C1_3 Cl2_3 131(2) . . ?
Cl1_3 C1_3 H1A_3 104.6 . . ?
Cl2_3 C1_3 H1A_3 104.6 . . ?
Cl1_3 C1_3 H1AB_3 104.6 . . ?
Cl2_3 C1_3 H1AB_3 104.6 . . ?
H1A_3 C1_3 H1AB_3 105.7 . . ?
C1_3 Cl1_3 Cl1_3 114(2) . 2_585 ?
C1_4 O1_4 Al1 147.9(3) . . ?
O1_4 C1_4 C3_4 112.4(4) . . ?
O1_4 C1_4 C2_4 110.0(4) . . ?
C3_4 C1_4 C2_4 109.2(4) . . ?
O1_4 C1_4 C4_4 106.3(4) . . ?
C3_4 C1_4 C4_4 110.1(4) . . ?
C2_4 C1_4 C4_4 108.7(4) . . ?
F2_4 C2_4 F1_4 105.4(4) . . ?
F2_4 C2_4 F3_4 110.9(5) . . ?
F1_4 C2_4 F3_4 108.0(4) . . ?
F2_4 C2_4 C1_4 111.7(4) . . ?
F1_4 C2_4 C1_4 111.7(4) . . ?
F3_4 C2_4 C1_4 109.1(4) . . ?
F4_4 C3_4 F5_4 106.6(5) . . ?
F4_4 C3_4 F6_4 108.7(6) . . ?
F5_4 C3_4 F6_4 106.7(6) . . ?
F4_4 C3_4 C1_4 111.3(4) . . ?
F5_4 C3_4 C1_4 110.8(4) . . ?
F6_4 C3_4 C1_4 112.5(5) . . ?
F8_4 C4_4 F9_4 107.4(5) . . ?
F8_4 C4_4 F7_4 104.5(4) . . ?
F9_4 C4_4 F7_4 108.3(5) . . ?
F8_4 C4_4 C1_4 114.7(5) . . ?
F9_4 C4_4 C1_4 111.5(4) . . ?
F7_4 C4_4 C1_4 110.1(4) . . ?
C1_5 O1_5 Al1 156(2) . . ?
O1_5 C1_5 C3_5 110.1(14) . . ?
O1_5 C1_5 C4_5 112.3(14) . . ?
C3_5 C1_5 C4_5 108.9(11) . . ?
O1_5 C1_5 C2_5 107.5(13) . . ?
C3_5 C1_5 C2_5 108.3(11) . . ?
C4_5 C1_5 C2_5 109.6(12) . . ?
F3_5 C2_5 F2_5 107.3(15) . . ?
F3_5 C2_5 F1_5 113.0(16) . . ?
F2_5 C2_5 F1_5 101.1(15) . . ?
F3_5 C2_5 C1_5 108.2(12) . . ?
F2_5 C2_5 C1_5 116.8(15) . . ?
F1_5 C2_5 C1_5 110.5(15) . . ?
F4_5 C3_5 F5_5 112.1(14) . . ?
F4_5 C3_5 F6_5 107.1(18) . . ?
F5_5 C3_5 F6_5 105.5(18) . . ?
F4_5 C3_5 C1_5 110.9(12) . . ?
F5_5 C3_5 C1_5 108.5(12) . . ?
F6_5 C3_5 C1_5 112.6(19) . . ?
F9_5 C4_5 F8_5 103.3(13) . . ?
F9_5 C4_5 F7_5 107.8(14) . . ?
F8_5 C4_5 F7_5 115.3(15) . . ?
F9_5 C4_5 C1_5 110.8(13) . . ?
F8_5 C4_5 C1_5 110.1(14) . . ?
F7_5 C4_5 C1_5 109.3(13) . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_3_a
_database_code_depnum_ccdc_archive 'CCDC 2165576'
loop_
_audit_author_name
_audit_author_address
'Wenqing Wang'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-04-10 deposited with the CCDC.	2022-07-08 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            'C68 H78 K O8'
_chemical_formula_weight         1062.40

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.6441(10)
_cell_length_b                   16.7198(11)
_cell_length_c                   11.8214(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.187(3)
_cell_angle_gamma                90
_cell_volume                     2893.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5618
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.20

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1138
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.148
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21651
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5299
_reflns_number_gt                3786
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+1.8779P] 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         5299
_refine_ls_number_parameters     429
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.30388(16) 0.38285(15) 0.5508(2) 0.0347(5) Uani 1 1 d . U . . .
C2 C 0.38779(16) 0.36233(14) 0.5998(2) 0.0334(5) Uani 1 1 d . U . . .
H2 H 0.392301 0.315749 0.642537 0.040 Uiso 1 1 calc R U . . .
C3 C 0.46632(16) 0.41006(14) 0.58652(19) 0.0306(5) Uani 1 1 d . U . . .
C4 C 0.45975(16) 0.47826(14) 0.51436(19) 0.0292(5) Uani 1 1 d . U . . .
C5 C 0.37226(16) 0.50494(14) 0.4754(2) 0.0306(5) Uani 1 1 d . U . . .
C6 C 0.29600(17) 0.45485(14) 0.4935(2) 0.0343(5) Uani 1 1 d . U . . .
H6 H 0.238868 0.470764 0.465991 0.041 Uiso 1 1 calc R U . . .
C7 C 0.55384(16) 0.39118(13) 0.6382(2) 0.0309(5) Uani 1 1 d . U . . .
C8 C 0.56394(17) 0.34652(13) 0.7437(2) 0.0338(5) Uani 1 1 d . U . . .
C9 C 0.49253(19) 0.33879(15) 0.8210(2) 0.0407(6) Uani 1 1 d . U . . .
H9 H 0.434624 0.357159 0.800221 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5057(2) 0.30495(16) 0.9260(2) 0.0480(7) Uani 1 1 d . U . . .
H10 H 0.456858 0.300252 0.974635 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5910(2) 0.27795(16) 0.9596(3) 0.0513(7) Uani 1 1 d . U . . .
H11 H 0.599827 0.254817 1.030517 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6626(2) 0.28547(16) 0.8876(3) 0.0495(7) Uani 1 1 d . U . . .
H12 H 0.720221 0.267996 0.911163 0.059 Uiso 1 1 calc R U . . .
C13 C 0.65135(18) 0.31891(14) 0.7791(2) 0.0397(6) Uani 1 1 d . U . . .
C14 C 0.72691(18) 0.32595(15) 0.7023(2) 0.0419(6) Uani 1 1 d . U . . .
C15 C 0.8066(2) 0.27936(18) 0.7138(3) 0.0592(8) Uani 1 1 d . U . . .
H15 H 0.812510 0.244161 0.774442 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8759(2) 0.2847(2) 0.6375(3) 0.0667(9) Uani 1 1 d . U . . .
H16 H 0.928304 0.253927 0.647478 0.080 Uiso 1 1 calc R U . . .
C17 C 0.8677(2) 0.33554(18) 0.5462(3) 0.0571(8) Uani 1 1 d . U . . .
H17 H 0.914129 0.338340 0.493775 0.069 Uiso 1 1 calc R U . . .
C18 C 0.79047(17) 0.38246(16) 0.5324(2) 0.0431(6) Uani 1 1 d . U . . .
H18 H 0.785549 0.416464 0.470351 0.052 Uiso 1 1 calc R U . . .
C19 C 0.71906(16) 0.37984(14) 0.6105(2) 0.0362(6) Uani 1 1 d . U . . .
C20 C 0.63364(16) 0.42334(14) 0.5908(2) 0.0315(5) Uani 1 1 d . U . . .
C21 C 0.22221(18) 0.32558(16) 0.5594(2) 0.0437(6) Uani 1 1 d D U . . .
C22 C 0.1362(3) 0.3552(3) 0.4996(5) 0.0722(16) Uani 0.749(5) 1 d D U P A 1
H22A H 0.088930 0.315715 0.505716 0.108 Uiso 0.749(5) 1 calc R U P A 1
H22B H 0.148387 0.364523 0.421229 0.108 Uiso 0.749(5) 1 calc R U P A 1
H22C H 0.116625 0.404168 0.533968 0.108 Uiso 0.749(5) 1 calc R U P A 1
C23 C 0.2048(4) 0.3051(4) 0.6809(4) 0.0664(14) Uani 0.749(5) 1 d D U P A 1
H23A H 0.156640 0.266274 0.684246 0.100 Uiso 0.749(5) 1 calc R U P A 1
H23B H 0.187160 0.352537 0.720689 0.100 Uiso 0.749(5) 1 calc R U P A 1
H23C H 0.259375 0.283504 0.715213 0.100 Uiso 0.749(5) 1 calc R U P A 1
C24 C 0.2473(3) 0.2456(3) 0.4974(4) 0.0623(13) Uani 0.749(5) 1 d D U P A 1
H24A H 0.195162 0.210739 0.495629 0.093 Uiso 0.749(5) 1 calc R U P A 1
H24B H 0.296957 0.219911 0.537272 0.093 Uiso 0.749(5) 1 calc R U P A 1
H24C H 0.265001 0.257272 0.421441 0.093 Uiso 0.749(5) 1 calc R U P A 1
C22A C 0.1987(10) 0.2944(8) 0.4457(10) 0.064(3) Uani 0.251(5) 1 d D U P A 2
H22D H 0.145765 0.260735 0.449907 0.097 Uiso 0.251(5) 1 calc R U P A 2
H22E H 0.249027 0.264006 0.417790 0.097 Uiso 0.251(5) 1 calc R U P A 2
H22F H 0.185886 0.338294 0.395407 0.097 Uiso 0.251(5) 1 calc R U P A 2
C23A C 0.1393(8) 0.3787(7) 0.6003(14) 0.060(3) Uani 0.251(5) 1 d D U P A 2
H23D H 0.085008 0.346664 0.602086 0.090 Uiso 0.251(5) 1 calc R U P A 2
H23E H 0.130056 0.422532 0.548848 0.090 Uiso 0.251(5) 1 calc R U P A 2
H23F H 0.152851 0.399113 0.674701 0.090 Uiso 0.251(5) 1 calc R U P A 2
C24A C 0.2377(10) 0.2607(9) 0.6471(14) 0.072(4) Uani 0.251(5) 1 d D U P A 2
H24D H 0.183122 0.229336 0.653600 0.109 Uiso 0.251(5) 1 calc R U P A 2
H24E H 0.252577 0.284784 0.718915 0.109 Uiso 0.251(5) 1 calc R U P A 2
H24F H 0.287052 0.226959 0.624540 0.109 Uiso 0.251(5) 1 calc R U P A 2
C25 C 0.6530(3) 0.4434(2) 1.2330(3) 0.0668(9) Uani 1 1 d . U . . .
H25A H 0.645924 0.493097 1.274143 0.080 Uiso 1 1 calc R U . . .
H25B H 0.708294 0.417296 1.260508 0.080 Uiso 1 1 calc R U . . .
C26 C 0.7331(3) 0.5088(3) 1.0907(3) 0.0779(10) Uani 1 1 d . U . . .
H26A H 0.788940 0.486149 1.122645 0.093 Uiso 1 1 calc R U . . .
H26B H 0.724146 0.561027 1.124546 0.093 Uiso 1 1 calc R U . . .
C27 C 0.7414(2) 0.5173(3) 0.9663(3) 0.0760(10) Uani 1 1 d . U . . .
H27A H 0.797234 0.545608 0.949151 0.091 Uiso 1 1 calc R U . . .
H27B H 0.743823 0.464843 0.931398 0.091 Uiso 1 1 calc R U . . .
C28 C 0.6680(3) 0.5701(2) 0.8038(3) 0.0643(9) Uani 1 1 d . U . . .
H28A H 0.669573 0.518173 0.767440 0.077 Uiso 1 1 calc R U . . .
H28B H 0.722966 0.599029 0.784359 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5871(3) 0.61471(18) 0.7644(3) 0.0636(9) Uani 1 1 d . U . . .
H29A H 0.584329 0.665682 0.803335 0.076 Uiso 1 1 calc R U . . .
H29B H 0.591195 0.625118 0.683915 0.076 Uiso 1 1 calc R U . . .
C30 C 0.4266(3) 0.60889(19) 0.7485(3) 0.0656(9) Uani 1 1 d . U . . .
H30A H 0.430616 0.621529 0.668643 0.079 Uiso 1 1 calc R U . . .
H30B H 0.419410 0.658540 0.789782 0.079 Uiso 1 1 calc R U . . .
K1 K 0.500000 0.500000 1.000000 0.0499(3) Uani 1 2 d S . P . .
O1 O 0.65953(15) 0.45936(14) 1.11502(18) 0.0606(6) Uani 1 1 d . U . . .
O2 O 0.66439(15) 0.56055(13) 0.92274(18) 0.0600(6) Uani 1 1 d . U . . .
O3 O 0.50683(16) 0.56976(11) 0.78574(17) 0.0554(5) Uani 1 1 d . U . . .
O1_1 O 1.0693(8) 0.5059(7) 0.2286(12) 0.165(2) Uani 0.482(5) 1 d D U P B 1
C1_1 C 1.0486(10) 0.4232(9) 0.1956(16) 0.161(3) Uani 0.482(5) 1 d D U P B 1
H1A_1 H 1.095665 0.386831 0.223182 0.193 Uiso 0.482(5) 1 calc R U P B 1
H1AB_1 H 1.042664 0.418081 0.114091 0.193 Uiso 0.482(5) 1 calc R U P B 1
C2_1 C 0.9613(11) 0.4076(8) 0.2502(16) 0.159(3) Uani 0.482(5) 1 d D U P B 1
H2A_1 H 0.914965 0.392222 0.194679 0.191 Uiso 0.482(5) 1 calc R U P B 1
H2AB_1 H 0.967855 0.365259 0.305852 0.191 Uiso 0.482(5) 1 calc R U P B 1
C3_1 C 0.9379(11) 0.4803(8) 0.3027(14) 0.159(3) Uani 0.482(5) 1 d D U P B 1
H3A_1 H 0.961283 0.481589 0.380009 0.191 Uiso 0.482(5) 1 calc R U P B 1
H3AB_1 H 0.872062 0.486573 0.303513 0.191 Uiso 0.482(5) 1 calc R U P B 1
C4_1 C 0.9793(11) 0.5442(8) 0.2359(16) 0.164(3) Uani 0.482(5) 1 d D U P B 1
H4A_1 H 0.981786 0.594860 0.275974 0.196 Uiso 0.482(5) 1 calc R U P B 1
H4AB_1 H 0.949580 0.551152 0.162498 0.196 Uiso 0.482(5) 1 calc R U P B 1
O1_2 O 0.9868(7) 0.5027(6) 0.0910(9) 0.171(2) Uani 0.518(5) 1 d D U P B 2
C1_2 C 0.9857(11) 0.4208(7) 0.1143(12) 0.158(3) Uani 0.518(5) 1 d D U P B 2
H1A_2 H 1.034267 0.393431 0.075338 0.190 Uiso 0.518(5) 1 calc R U P B 2
H1AB_2 H 0.927617 0.397252 0.091468 0.190 Uiso 0.518(5) 1 calc R U P B 2
C2_2 C 0.9993(13) 0.4160(9) 0.2347(14) 0.163(3) Uani 0.518(5) 1 d D U P B 2
H2A_2 H 1.041374 0.372993 0.253390 0.196 Uiso 0.518(5) 1 calc R U P B 2
H2AB_2 H 0.941702 0.405162 0.270719 0.196 Uiso 0.518(5) 1 calc R U P B 2
C3_2 C 1.0373(14) 0.4939(9) 0.2760(13) 0.166(3) Uani 0.518(5) 1 d D U P B 2
H3A_2 H 1.099820 0.487450 0.303289 0.200 Uiso 0.518(5) 1 calc R U P B 2
H3AB_2 H 1.000985 0.515120 0.336793 0.200 Uiso 0.518(5) 1 calc R U P B 2
C4_2 C 1.0330(13) 0.5497(8) 0.1722(12) 0.161(3) Uani 0.518(5) 1 d D U P B 2
H4A_2 H 0.999408 0.598218 0.188234 0.194 Uiso 0.518(5) 1 calc R U P B 2
H4AB_2 H 1.093738 0.563726 0.147565 0.194 Uiso 0.518(5) 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
C1 C6 1.385(3) . ?
C1 C2 1.390(3) . ?
C1 C21 1.537(3) . ?
C2 C3 1.411(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.426(3) . ?
C3 C7 1.443(3) . ?
C4 C5 1.424(3) . ?
C4 C4 1.432(5) 3_666 ?
C5 C6 1.416(3) . ?
C5 C20 1.433(3) 3_666 ?
C6 H6 0.9300 . ?
C7 C20 1.413(3) . ?
C7 C8 1.459(3) . ?
C8 C9 1.409(4) . ?
C8 C13 1.416(4) . ?
C9 C10 1.375(4) . ?
C9 K1 3.428(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(4) . ?
C10 K1 3.378(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.450(4) . ?
C14 C15 1.407(4) . ?
C14 C19 1.413(4) . ?
C15 C16 1.375(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.410(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.461(3) . ?
C21 C22A 1.476(10) . ?
C21 C23 1.503(5) . ?
C21 C24A 1.514(12) . ?
C21 C22 1.516(5) . ?
C21 C24 1.572(5) . ?
C21 C23A 1.587(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25 O1 1.425(4) . ?
C25 C30 1.476(5) 3_667 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O1 1.393(5) . ?
C26 C27 1.485(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O2 1.427(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O2 1.417(4) . ?
C28 C29 1.468(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O3 1.422(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O3 1.408(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
K1 O1 2.763(2) . ?
K1 O1 2.763(2) 3_667 ?
K1 O2 2.783(2) 3_667 ?
K1 O2 2.783(2) . ?
K1 O3 2.7921(19) 3_667 ?
K1 O3 2.7921(19) . ?
O1_1 C1_1 1.466(12) . ?
O1_1 C4_1 1.470(14) . ?
C1_1 C2_1 1.467(12) . ?
C1_1 H1A_1 0.9700 . ?
C1_1 H1AB_1 0.9700 . ?
C2_1 C3_1 1.409(13) . ?
C2_1 H2A_1 0.9700 . ?
C2_1 H2AB_1 0.9700 . ?
C3_1 C4_1 1.467(14) . ?
C3_1 H3A_1 0.9700 . ?
C3_1 H3AB_1 0.9700 . ?
C4_1 H4A_1 0.9700 . ?
C4_1 H4AB_1 0.9700 . ?
O1_2 C1_2 1.398(11) . ?
O1_2 C4_2 1.403(12) . ?
C1_2 C2_2 1.435(13) . ?
C1_2 H1A_2 0.9700 . ?
C1_2 H1AB_2 0.9700 . ?
C2_2 C3_2 1.494(13) . ?
C2_2 H2A_2 0.9700 . ?
C2_2 H2AB_2 0.9700 . ?
C3_2 C4_2 1.542(14) . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3AB_2 0.9700 . ?
C4_2 H4A_2 0.9700 . ?
C4_2 H4AB_2 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
C6 C1 C2 118.8(2) . . ?
C6 C1 C21 121.1(2) . . ?
C2 C1 C21 120.1(2) . . ?
C1 C2 C3 122.0(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 118.3(2) . . ?
C2 C3 C7 123.2(2) . . ?
C4 C3 C7 118.4(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 C4 120.2(3) . 3_666 ?
C3 C4 C4 120.1(3) . 3_666 ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C20 122.6(2) . 3_666 ?
C4 C5 C20 118.8(2) . 3_666 ?
C1 C6 C5 122.0(2) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C20 C7 C3 118.9(2) . . ?
C20 C7 C8 117.6(2) . . ?
C3 C7 C8 123.2(2) . . ?
C9 C8 C13 117.2(2) . . ?
C9 C8 C7 122.5(2) . . ?
C13 C8 C7 119.6(2) . . ?
C10 C9 C8 122.1(3) . . ?
C10 C9 K1 76.33(15) . . ?
C8 C9 K1 108.27(15) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
K1 C9 H9 85.4 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 K1 80.38(15) . . ?
C11 C10 K1 105.58(18) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
K1 C10 H10 84.2 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C8 119.2(3) . . ?
C12 C13 C14 121.8(2) . . ?
C8 C13 C14 119.0(2) . . ?
C15 C14 C19 118.8(3) . . ?
C15 C14 C13 122.4(3) . . ?
C19 C14 C13 118.8(2) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.2(2) . . ?
C18 C19 C20 121.6(2) . . ?
C14 C19 C20 119.7(2) . . ?
C7 C20 C5 119.6(2) . 3_666 ?
C7 C20 C19 117.4(2) . . ?
C5 C20 C19 123.0(2) 3_666 . ?
C22A C21 C24A 113.6(9) . . ?
C23 C21 C22 111.3(3) . . ?
C22A C21 C1 109.1(5) . . ?
C23 C21 C1 110.7(3) . . ?
C24A C21 C1 112.7(6) . . ?
C22 C21 C1 114.0(3) . . ?
C23 C21 C24 107.3(3) . . ?
C22 C21 C24 105.1(3) . . ?
C1 C21 C24 108.0(2) . . ?
C22A C21 C23A 108.0(8) . . ?
C24A C21 C23A 107.3(8) . . ?
C1 C21 C23A 105.8(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O1 C25 C30 109.0(3) . 3_667 ?
O1 C25 H25A 109.9 . . ?
C30 C25 H25A 109.9 3_667 . ?
O1 C25 H25B 109.9 . . ?
C30 C25 H25B 109.9 3_667 . ?
H25A C25 H25B 108.3 . . ?
O1 C26 C27 109.9(3) . . ?
O1 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
O1 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
O2 C27 C26 109.0(3) . . ?
O2 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
O2 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O2 C28 C29 109.0(3) . . ?
O2 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
O2 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O3 C29 C28 109.9(3) . . ?
O3 C29 H29A 109.7 . . ?
C28 C29 H29A 109.7 . . ?
O3 C29 H29B 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O3 C30 C25 109.6(3) . 3_667 ?
O3 C30 H30A 109.8 . . ?
C25 C30 H30A 109.8 3_667 . ?
O3 C30 H30B 109.8 . . ?
C25 C30 H30B 109.8 3_667 . ?
H30A C30 H30B 108.2 . . ?
O1 K1 O1 180.0 . 3_667 ?
O1 K1 O2 118.51(7) . 3_667 ?
O1 K1 O2 61.49(7) 3_667 3_667 ?
O1 K1 O2 61.49(7) . . ?
O1 K1 O2 118.51(7) 3_667 . ?
O2 K1 O2 180.0 3_667 . ?
O1 K1 O3 59.78(7) . 3_667 ?
O1 K1 O3 120.21(7) 3_667 3_667 ?
O2 K1 O3 60.19(7) 3_667 3_667 ?
O2 K1 O3 119.81(7) . 3_667 ?
O1 K1 O3 120.21(7) . . ?
O1 K1 O3 59.79(7) 3_667 . ?
O2 K1 O3 119.81(7) 3_667 . ?
O2 K1 O3 60.19(7) . . ?
O3 K1 O3 180.0 3_667 . ?
O1 K1 C10 82.24(7) . . ?
O1 K1 C10 97.76(7) 3_667 . ?
O2 K1 C10 76.11(7) 3_667 . ?
O2 K1 C10 103.89(7) . . ?
O3 K1 C10 80.40(6) 3_667 . ?
O3 K1 C10 99.61(6) . . ?
O1 K1 C10 97.76(7) . 3_667 ?
O1 K1 C10 82.24(7) 3_667 3_667 ?
O2 K1 C10 103.89(7) 3_667 3_667 ?
O2 K1 C10 76.11(7) . 3_667 ?
O3 K1 C10 99.61(6) 3_667 3_667 ?
O3 K1 C10 80.39(6) . 3_667 ?
C10 K1 C10 180.0 . 3_667 ?
O1 K1 C9 97.26(6) . . ?
O1 K1 C9 82.74(6) 3_667 . ?
O2 K1 C9 84.25(6) 3_667 . ?
O2 K1 C9 95.75(6) . . ?
O3 K1 C9 103.32(6) 3_667 . ?
O3 K1 C9 76.68(6) . . ?
C10 K1 C9 23.29(6) . . ?
C10 K1 C9 156.71(6) 3_667 . ?
O1 K1 C9 82.74(6) . 3_667 ?
O1 K1 C9 97.26(6) 3_667 3_667 ?
O2 K1 C9 95.75(6) 3_667 3_667 ?
O2 K1 C9 84.25(6) . 3_667 ?
O3 K1 C9 76.68(6) 3_667 3_667 ?
O3 K1 C9 103.32(6) . 3_667 ?
C10 K1 C9 156.71(6) . 3_667 ?
C10 K1 C9 23.29(6) 3_667 3_667 ?
C9 K1 C9 180.0 . 3_667 ?
C26 O1 C25 112.4(3) . . ?
C26 O1 K1 113.7(2) . . ?
C25 O1 K1 117.02(19) . . ?
C28 O2 C27 111.7(3) . . ?
C28 O2 K1 114.67(19) . . ?
C27 O2 K1 112.3(2) . . ?
C30 O3 C29 112.7(3) . . ?
C30 O3 K1 115.64(18) . . ?
C29 O3 K1 115.28(18) . . ?
C1_1 O1_1 C4_1 104.3(11) . . ?
O1_1 C1_1 C2_1 103.1(10) . . ?
O1_1 C1_1 H1A_1 111.1 . . ?
C2_1 C1_1 H1A_1 111.1 . . ?
O1_1 C1_1 H1AB_1 111.1 . . ?
C2_1 C1_1 H1AB_1 111.1 . . ?
H1A_1 C1_1 H1AB_1 109.1 . . ?
C3_1 C2_1 C1_1 105.3(10) . . ?
C3_1 C2_1 H2A_1 110.7 . . ?
C1_1 C2_1 H2A_1 110.7 . . ?
C3_1 C2_1 H2AB_1 110.7 . . ?
C1_1 C2_1 H2AB_1 110.7 . . ?
H2A_1 C2_1 H2AB_1 108.8 . . ?
C2_1 C3_1 C4_1 106.5(11) . . ?
C2_1 C3_1 H3A_1 110.4 . . ?
C4_1 C3_1 H3A_1 110.4 . . ?
C2_1 C3_1 H3AB_1 110.4 . . ?
C4_1 C3_1 H3AB_1 110.4 . . ?
H3A_1 C3_1 H3AB_1 108.6 . . ?
C3_1 C4_1 O1_1 95.5(11) . . ?
C3_1 C4_1 H4A_1 112.7 . . ?
O1_1 C4_1 H4A_1 112.7 . . ?
C3_1 C4_1 H4AB_1 112.7 . . ?
O1_1 C4_1 H4AB_1 112.7 . . ?
H4A_1 C4_1 H4AB_1 110.1 . . ?
C1_2 O1_2 C4_2 114.9(11) . . ?
O1_2 C1_2 C2_2 104.3(11) . . ?
O1_2 C1_2 H1A_2 110.9 . . ?
C2_2 C1_2 H1A_2 110.9 . . ?
O1_2 C1_2 H1AB_2 110.9 . . ?
C2_2 C1_2 H1AB_2 110.9 . . ?
H1A_2 C1_2 H1AB_2 108.9 . . ?
C1_2 C2_2 C3_2 108.6(11) . . ?
C1_2 C2_2 H2A_2 110.0 . . ?
C3_2 C2_2 H2A_2 110.0 . . ?
C1_2 C2_2 H2AB_2 110.0 . . ?
C3_2 C2_2 H2AB_2 110.0 . . ?
H2A_2 C2_2 H2AB_2 108.3 . . ?
C2_2 C3_2 C4_2 104.9(10) . . ?
C2_2 C3_2 H3A_2 110.8 . . ?
C4_2 C3_2 H3A_2 110.8 . . ?
C2_2 C3_2 H3AB_2 110.8 . . ?
C4_2 C3_2 H3AB_2 110.8 . . ?
H3A_2 C3_2 H3AB_2 108.8 . . ?
O1_2 C4_2 C3_2 102.6(9) . . ?
O1_2 C4_2 H4A_2 111.3 . . ?
C3_2 C4_2 H4A_2 111.3 . . ?
O1_2 C4_2 H4AB_2 111.3 . . ?
C3_2 C4_2 H4AB_2 111.3 . . ?
H4A_2 C4_2 H4AB_2 109.2 . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.049



