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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2005328'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2020-05-23 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_PLAT112_1                   
;
RESPONSE: 
The choice of space group was carefully examined and the current 
space group best describes the structure and provides decent refinement 
results. Based on XPREP, the data fits P lattice best and no lattice 
centering was found. The additional symmetry detected by PLATON only fits 
97 % data and it is a pseudo symmetry that does not fit the 
whole structure model.
;
# end Validation Reply Form 
#=====================================================================

_audit_creation_date             2019-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H32, 2(C16 H32 K O7) '
_chemical_formula_sum            'C80 H96 K2 O14'
_chemical_formula_weight         1359.76
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.0128(19)
_cell_length_b                   19.991(4)
_cell_length_c                   18.021(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.403(2)
_cell_angle_gamma                90
_cell_volume                     3548.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.6629
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0808 before and 0.0684 after correction. The Ratio of minimum to maximum transmission is 0.9095. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78253
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_min         2.904
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5216
_reflns_number_total             7296
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7296
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+3.0208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1099
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O7-C37 \\sim O7A-C37A
 with sigma of 0.02
 O7-C40 \\sim O7A-C40A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 O7-C38 \\sim O7A-C38A
 with sigma of 0.04
 O7-C39 \\sim O7A-C39A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C37-C40 \\sim C37A-C40A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O7 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim O7A \\sim C37A \\sim C38A
\\sim C39A \\sim C40A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 O7, C37, C38, C39, C40, O7A, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O7A)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(O7)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=
 Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C17(H17), C18(H18)
6.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,
 H39D), C40A(H40C,H40D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C20(H20), C21(H21), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
K1 K 0.35528(5) 0.50726(2) 0.71646(3) 0.02163(12) Uani 1 1 d . . . . .
O1 O 0.53287(16) 0.51530(8) 0.85816(9) 0.0298(4) Uani 1 1 d . . . . .
O2 O 0.39776(15) 0.62881(7) 0.78863(8) 0.0239(3) Uani 1 1 d . . . . .
O3 O 0.27281(14) 0.62444(7) 0.63384(8) 0.0237(3) Uani 1 1 d . . . . .
O4 O 0.17754(15) 0.49963(7) 0.57292(8) 0.0241(3) Uani 1 1 d . . . . .
O5 O 0.29430(15) 0.38307(7) 0.64609(9) 0.0260(4) Uani 1 1 d . . . . .
O6 O 0.41674(15) 0.39292(7) 0.80064(9) 0.0264(4) Uani 1 1 d . . . . .
O7 O 0.1905(13) 0.5077(6) 0.8213(7) 0.0319(15) Uani 0.548(15) 1 d D U P A 1
C1 C 0.8641(2) 0.20010(10) 0.48508(13) 0.0268(5) Uani 1 1 d . . . . .
H1 H 0.770619 0.193054 0.465207 0.032 Uiso 1 1 calc R . . . .
C2 C 0.9562(2) 0.19467(11) 0.43836(13) 0.0293(6) Uani 1 1 d . . . . .
H2 H 0.924978 0.183624 0.386876 0.035 Uiso 1 1 calc R . . . .
C3 C 1.0984(2) 0.20503(10) 0.46404(13) 0.0265(5) Uani 1 1 d . . . . .
C4 C 1.1376(2) 0.20069(11) 0.54378(13) 0.0275(5) Uani 1 1 d . . . . .
H4 H 1.230524 0.193970 0.565054 0.033 Uiso 1 1 calc R . . . .
C5 C 1.0450(2) 0.20594(11) 0.59050(13) 0.0279(5) Uani 1 1 d . . . . .
H5 H 1.075708 0.202740 0.643428 0.033 Uiso 1 1 calc R . . . .
C6 C 0.9039(2) 0.21604(11) 0.56290(13) 0.0273(5) Uani 1 1 d . . . . .
C7 C 0.8193(2) 0.25406(12) 0.60377(13) 0.0273(5) Uani 1 1 d . . . . .
C8 C 0.8736(2) 0.28605(13) 0.67278(13) 0.0312(6) Uani 1 1 d . . . . .
H8 H 0.953613 0.268156 0.702589 0.037 Uiso 1 1 calc R . . . .
C9 C 0.8163(2) 0.34142(13) 0.69838(13) 0.0318(6) Uani 1 1 d . . . . .
H9 H 0.858100 0.360755 0.744962 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6963(2) 0.37107(12) 0.65776(12) 0.0281(5) Uani 1 1 d . . . . .
C11 C 0.6274(2) 0.33104(13) 0.59743(13) 0.0304(6) Uani 1 1 d . . . . .
H11 H 0.537883 0.343107 0.574098 0.036 Uiso 1 1 calc R . . . .
C12 C 0.6860(2) 0.27570(12) 0.57191(13) 0.0288(5) Uani 1 1 d . . . . .
H12 H 0.635648 0.250840 0.531348 0.035 Uiso 1 1 calc R . . . .
C13 C 0.6636(2) 0.44071(13) 0.66777(12) 0.0293(5) Uani 1 1 d . . . . .
C14 C 0.7344(2) 0.48068(13) 0.72708(13) 0.0336(6) Uani 1 1 d . . . . .
H14 H 0.785126 0.459081 0.770071 0.040 Uiso 1 1 calc R . . . .
C15 C 0.7327(2) 0.54895(14) 0.72492(13) 0.0336(6) Uani 1 1 d . . . . .
H15 H 0.782011 0.572920 0.766563 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6608(2) 0.58537(13) 0.66333(12) 0.0289(5) Uani 1 1 d . . . . .
C17 C 0.5724(2) 0.54578(13) 0.61019(12) 0.0292(5) Uani 1 1 d . . . . .
H17 H 0.535397 0.567049 0.560500 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5737(2) 0.47721(13) 0.61242(13) 0.0296(6) Uani 1 1 d . . . . .
H18 H 0.539808 0.453619 0.563726 0.035 Uiso 1 1 calc R . . . .
C19 C 0.6921(2) 0.65406(13) 0.64779(12) 0.0297(5) Uani 1 1 d . . . . .
C20 C 0.8142(2) 0.68498(13) 0.68471(13) 0.0311(6) Uani 1 1 d . . . . .
H20 H 0.856996 0.668469 0.732540 0.037 Uiso 1 1 calc R . . . .
C21 C 0.8719(2) 0.73753(12) 0.65385(13) 0.0305(6) Uani 1 1 d . . . . .
H21 H 0.952606 0.756791 0.681353 0.037 Uiso 1 1 calc R . . . .
C22 C 0.8157(2) 0.76437(11) 0.58228(13) 0.0273(5) Uani 1 1 d . . . . .
C23 C 0.6801(2) 0.74313(12) 0.55404(13) 0.0296(5) Uani 1 1 d . . . . .
H23 H 0.628596 0.766013 0.512239 0.036 Uiso 1 1 calc R . . . .
C24 C 0.6222(2) 0.69087(13) 0.58534(13) 0.0309(6) Uani 1 1 d . . . . .
H24 H 0.531455 0.678670 0.564476 0.037 Uiso 1 1 calc R . . . .
C25 C 0.5183(3) 0.57573(13) 0.89771(14) 0.0353(6) Uani 1 1 d . . . . .
H25A H 0.595202 0.580682 0.940391 0.042 Uiso 1 1 calc R . . . .
H25B H 0.433151 0.574433 0.918300 0.042 Uiso 1 1 calc R . . . .
C26 C 0.5154(2) 0.63375(12) 0.84514(13) 0.0304(5) Uani 1 1 d . . . . .
H26A H 0.513984 0.676202 0.873261 0.036 Uiso 1 1 calc R . . . .
H26B H 0.597599 0.633360 0.821751 0.036 Uiso 1 1 calc R . . . .
C27 C 0.3812(2) 0.68607(11) 0.74078(13) 0.0260(5) Uani 1 1 d . . . . .
H27A H 0.461072 0.690932 0.715847 0.031 Uiso 1 1 calc R . . . .
H27B H 0.374275 0.726791 0.771112 0.031 Uiso 1 1 calc R . . . .
C28 C 0.2561(2) 0.67837(11) 0.68284(13) 0.0273(5) Uani 1 1 d . . . . .
H28A H 0.177533 0.669472 0.707774 0.033 Uiso 1 1 calc R . . . .
H28B H 0.238105 0.720219 0.653372 0.033 Uiso 1 1 calc R . . . .
C29 C 0.1604(2) 0.61805(11) 0.57335(13) 0.0280(5) Uani 1 1 d . . . . .
H29A H 0.152574 0.658584 0.541292 0.034 Uiso 1 1 calc R . . . .
H29B H 0.075321 0.612995 0.593515 0.034 Uiso 1 1 calc R . . . .
C30 C 0.1825(2) 0.55769(11) 0.52762(12) 0.0253(5) Uani 1 1 d . . . . .
H30A H 0.111239 0.555219 0.481839 0.030 Uiso 1 1 calc R . . . .
H30B H 0.271950 0.560657 0.511687 0.030 Uiso 1 1 calc R . . . .
C31 C 0.1944(2) 0.43951(11) 0.53349(13) 0.0267(5) Uani 1 1 d . . . . .
H31A H 0.284666 0.439119 0.518326 0.032 Uiso 1 1 calc R . . . .
H31B H 0.124026 0.436413 0.487368 0.032 Uiso 1 1 calc R . . . .
C32 C 0.1824(2) 0.38146(11) 0.58434(13) 0.0280(5) Uani 1 1 d . . . . .
H32A H 0.095772 0.384249 0.603389 0.034 Uiso 1 1 calc R . . . .
H32B H 0.183110 0.339010 0.556131 0.034 Uiso 1 1 calc R . . . .
C33 C 0.2858(2) 0.33131(11) 0.69952(13) 0.0300(6) Uani 1 1 d . . . . .
H33A H 0.277203 0.287377 0.673746 0.036 Uiso 1 1 calc R . . . .
H33B H 0.204323 0.338188 0.722630 0.036 Uiso 1 1 calc R . . . .
C34 C 0.4099(2) 0.33201(11) 0.75927(14) 0.0307(6) Uani 1 1 d . . . . .
H34A H 0.407658 0.293709 0.793845 0.037 Uiso 1 1 calc R . . . .
H34B H 0.491606 0.327471 0.735855 0.037 Uiso 1 1 calc R . . . .
C35 C 0.5326(3) 0.39599(13) 0.85866(14) 0.0360(6) Uani 1 1 d . . . . .
H35A H 0.616009 0.396394 0.836404 0.043 Uiso 1 1 calc R . . . .
H35B H 0.535489 0.356207 0.891622 0.043 Uiso 1 1 calc R . . . .
C36 C 0.5256(3) 0.45827(13) 0.90396(14) 0.0390(6) Uani 1 1 d . . . . .
H36A H 0.439502 0.458986 0.923685 0.047 Uiso 1 1 calc R . . . .
H36B H 0.601778 0.458908 0.947437 0.047 Uiso 1 1 calc R . . . .
C37 C 0.1205(14) 0.4491(5) 0.8392(6) 0.0358(18) Uani 0.548(15) 1 d D U P A 1
H37A H 0.184599 0.411295 0.851633 0.043 Uiso 0.548(15) 1 calc R . P A 1
H37B H 0.049348 0.435967 0.796050 0.043 Uiso 0.548(15) 1 calc R . P A 1
C38 C 0.0576(11) 0.4680(4) 0.9070(5) 0.0392(16) Uani 0.548(15) 1 d D U P A 1
H38A H -0.028411 0.443419 0.906515 0.047 Uiso 0.548(15) 1 calc R . P A 1
H38B H 0.120566 0.457897 0.954667 0.047 Uiso 0.548(15) 1 calc R . P A 1
C39 C 0.0331(8) 0.5394(4) 0.8991(5) 0.0298(14) Uani 0.548(15) 1 d D U P A 1
H39A H 0.064115 0.562418 0.947815 0.036 Uiso 0.548(15) 1 calc R . P A 1
H39B H -0.064999 0.548409 0.882449 0.036 Uiso 0.548(15) 1 calc R . P A 1
C40 C 0.114(2) 0.5637(6) 0.8399(8) 0.0340(17) Uani 0.548(15) 1 d D U P A 1
H40A H 0.051355 0.579997 0.794490 0.041 Uiso 0.548(15) 1 calc R . P A 1
H40B H 0.175045 0.600773 0.860383 0.041 Uiso 0.548(15) 1 calc R . P A 1
O7A O 0.1750(17) 0.4973(7) 0.8137(9) 0.0357(19) Uani 0.452(15) 1 d D U P A 2
C37A C 0.1336(18) 0.4419(6) 0.8546(7) 0.0333(19) Uani 0.452(15) 1 d D U P A 2
H37C H 0.205762 0.407419 0.863706 0.040 Uiso 0.452(15) 1 calc R . P A 2
H37D H 0.049736 0.421275 0.826246 0.040 Uiso 0.452(15) 1 calc R . P A 2
C38A C 0.1087(11) 0.4709(5) 0.9279(5) 0.0337(16) Uani 0.452(15) 1 d D U P A 2
H38C H 0.030842 0.448452 0.944287 0.040 Uiso 0.452(15) 1 calc R . P A 2
H38D H 0.189968 0.465428 0.967833 0.040 Uiso 0.452(15) 1 calc R . P A 2
C39A C 0.0799(14) 0.5407(5) 0.9132(6) 0.0423(18) Uani 0.452(15) 1 d D U P A 2
H39C H 0.139182 0.568710 0.950804 0.051 Uiso 0.452(15) 1 calc R . P A 2
H39D H -0.015885 0.550544 0.916068 0.051 Uiso 0.452(15) 1 calc R . P A 2
C40A C 0.107(3) 0.5555(7) 0.8335(9) 0.037(2) Uani 0.452(15) 1 d D U P A 2
H40C H 0.020711 0.562689 0.797737 0.044 Uiso 0.452(15) 1 calc R . P A 2
H40D H 0.164769 0.595655 0.833559 0.044 Uiso 0.452(15) 1 calc R . P A 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
K1 O1 2.8405(17) . ?
K1 O2 2.7527(16) . ?
K1 O3 2.8183(16) . ?
K1 O4 2.8670(16) . ?
K1 O5 2.8045(16) . ?
K1 O6 2.7509(16) . ?
K1 O7 2.724(10) . ?
K1 C17 3.239(2) . ?
K1 C18 3.184(2) . ?
K1 O7A 2.741(12) . ?
O1 C25 1.423(3) . ?
O1 C36 1.417(3) . ?
O2 C26 1.415(3) . ?
O2 C27 1.425(3) . ?
O3 C28 1.423(3) . ?
O3 C29 1.424(3) . ?
O4 C30 1.425(3) . ?
O4 C31 1.422(3) . ?
O5 C32 1.430(3) . ?
O5 C33 1.426(3) . ?
O6 C34 1.423(3) . ?
O6 C35 1.416(3) . ?
O7 C37 1.432(9) . ?
O7 C40 1.432(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.361(3) . ?
C1 C6 1.423(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.431(3) . ?
C3 C4 1.422(3) . ?
C3 C22 1.438(3) 3_766 ?
C4 H4 0.9500 . ?
C4 C5 1.364(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.425(3) . ?
C6 C7 1.437(3) . ?
C7 C8 1.417(3) . ?
C7 C12 1.421(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.419(3) . ?
C10 C11 1.424(3) . ?
C10 C13 1.449(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.418(3) . ?
C13 C18 1.419(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.411(3) . ?
C16 C17 1.422(3) . ?
C16 C19 1.447(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.371(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.423(3) . ?
C19 C24 1.419(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.365(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.416(3) . ?
C22 C23 1.426(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.495(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.487(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.500(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.497(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.491(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.497(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.521(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.451(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O7A C37A 1.433(10) . ?
O7A C40A 1.425(10) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.504(10) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.440(9) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.537(12) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?

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 K1 O4 179.57(5) . . ?
O1 K1 C17 98.05(6) . . ?
O1 K1 C18 98.92(6) . . ?
O2 K1 O1 60.47(5) . . ?
O2 K1 O3 61.40(5) . . ?
O2 K1 O4 119.41(5) . . ?
O2 K1 O5 176.00(5) . . ?
O2 K1 C17 90.37(6) . . ?
O2 K1 C18 112.38(6) . . ?
O3 K1 O1 120.27(5) . . ?
O3 K1 O4 59.51(4) . . ?
O3 K1 C17 69.74(6) . . ?
O3 K1 C18 90.72(6) . . ?
O4 K1 C17 81.52(5) . . ?
O4 K1 C18 80.74(5) . . ?
O5 K1 O1 120.43(5) . . ?
O5 K1 O3 118.54(5) . . ?
O5 K1 O4 59.73(4) . . ?
O5 K1 C17 93.31(6) . . ?
O5 K1 C18 71.54(6) . . ?
O6 K1 O1 60.65(5) . . ?
O6 K1 O2 118.22(5) . . ?
O6 K1 O3 175.59(5) . . ?
O6 K1 O4 119.60(5) . . ?
O6 K1 O5 61.48(5) . . ?
O6 K1 C17 114.61(6) . . ?
O6 K1 C18 93.38(6) . . ?
O7 K1 O1 74.7(3) . . ?
O7 K1 O2 74.4(2) . . ?
O7 K1 O3 102.0(3) . . ?
O7 K1 O4 105.7(3) . . ?
O7 K1 O5 102.0(2) . . ?
O7 K1 O6 74.0(3) . . ?
O7 K1 C17 164.7(2) . . ?
O7 K1 C18 167.3(3) . . ?
C18 K1 C17 24.64(6) . . ?
O7A K1 O1 78.9(4) . . ?
O7A K1 O2 79.9(3) . . ?
O7A K1 O3 103.5(4) . . ?
O7A K1 O4 101.5(4) . . ?
O7A K1 O5 96.3(3) . . ?
O7A K1 O6 72.2(4) . . ?
O7A K1 C17 170.1(3) . . ?
O7A K1 C18 164.7(3) . . ?
C25 O1 K1 113.21(13) . . ?
C36 O1 K1 112.85(13) . . ?
C36 O1 C25 111.74(18) . . ?
C26 O2 K1 116.05(13) . . ?
C26 O2 C27 111.73(17) . . ?
C27 O2 K1 115.61(12) . . ?
C28 O3 K1 110.98(12) . . ?
C28 O3 C29 112.20(16) . . ?
C29 O3 K1 116.46(12) . . ?
C30 O4 K1 113.16(12) . . ?
C31 O4 K1 112.67(12) . . ?
C31 O4 C30 112.49(16) . . ?
C32 O5 K1 116.60(12) . . ?
C33 O5 K1 111.81(12) . . ?
C33 O5 C32 112.02(17) . . ?
C34 O6 K1 115.94(13) . . ?
C35 O6 K1 116.30(13) . . ?
C35 O6 C34 112.30(17) . . ?
C37 O7 K1 122.3(7) . . ?
C40 O7 K1 125.7(7) . . ?
C40 O7 C37 106.4(8) . . ?
C2 C1 H1 119.1 . . ?
C2 C1 C6 121.8(2) . . ?
C6 C1 H1 119.1 . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.3(2) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C22 122.5(2) . 3_766 ?
C4 C3 C2 113.2(2) . . ?
C4 C3 C22 121.9(2) . 3_766 ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.5(2) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 113.3(2) . . ?
C1 C6 C7 122.5(2) . . ?
C5 C6 C7 122.4(2) . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 C12 113.6(2) . . ?
C12 C7 C6 123.5(2) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.0(2) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.2(2) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 114.0(2) . . ?
C9 C10 C13 121.8(2) . . ?
C11 C10 C13 123.1(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.2(2) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 H12 118.7 . . ?
C11 C12 C7 122.5(2) . . ?
C11 C12 H12 118.7 . . ?
C14 C13 C10 122.8(2) . . ?
C14 C13 C18 114.1(2) . . ?
C18 C13 C10 122.4(2) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.7(2) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.7(2) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 114.2(2) . . ?
C15 C16 C19 123.0(2) . . ?
C17 C16 C19 121.9(2) . . ?
K1 C17 H17 116.8 . . ?
C16 C17 K1 97.87(13) . . ?
C16 C17 H17 116.8 . . ?
C18 C17 K1 75.45(13) . . ?
C18 C17 C16 122.4(2) . . ?
C18 C17 H17 116.8 . . ?
K1 C18 H18 116.5 . . ?
C13 C18 K1 95.69(13) . . ?
C13 C18 H18 116.5 . . ?
C17 C18 K1 79.91(13) . . ?
C17 C18 C13 122.4(2) . . ?
C17 C18 H18 116.5 . . ?
C20 C19 C16 121.3(2) . . ?
C24 C19 C16 123.5(2) . . ?
C24 C19 C20 113.9(2) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.3(2) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.3(2) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C3 120.6(2) . 3_766 ?
C21 C22 C23 114.1(2) . . ?
C23 C22 C3 123.4(2) . 3_766 ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23 119.0 . . ?
C19 C24 H24 118.7 . . ?
C23 C24 C19 122.6(2) . . ?
C23 C24 H24 118.7 . . ?
O1 C25 H25A 109.8 . . ?
O1 C25 H25B 109.8 . . ?
O1 C25 C26 109.47(19) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
O2 C26 C25 108.70(19) . . ?
O2 C26 H26A 109.9 . . ?
O2 C26 H26B 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O2 C27 H27A 109.8 . . ?
O2 C27 H27B 109.8 . . ?
O2 C27 C28 109.44(18) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
O3 C28 C27 109.62(18) . . ?
O3 C28 H28A 109.7 . . ?
O3 C28 H28B 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O3 C29 H29A 110.0 . . ?
O3 C29 H29B 110.0 . . ?
O3 C29 C30 108.54(18) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.0 . . ?
C30 C29 H29B 110.0 . . ?
O4 C30 C29 108.45(18) . . ?
O4 C30 H30A 110.0 . . ?
O4 C30 H30B 110.0 . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O4 C31 H31A 110.0 . . ?
O4 C31 H31B 110.0 . . ?
O4 C31 C32 108.62(18) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
O5 C32 C31 108.68(18) . . ?
O5 C32 H32A 110.0 . . ?
O5 C32 H32B 110.0 . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.3 . . ?
O5 C33 H33A 109.7 . . ?
O5 C33 H33B 109.7 . . ?
O5 C33 C34 109.70(18) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
O6 C34 C33 109.97(18) . . ?
O6 C34 H34A 109.7 . . ?
O6 C34 H34B 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
O6 C35 H35A 109.9 . . ?
O6 C35 H35B 109.9 . . ?
O6 C35 C36 109.04(19) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
O1 C36 C35 109.8(2) . . ?
O1 C36 H36A 109.7 . . ?
O1 C36 H36B 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O7 C37 H37A 110.6 . . ?
O7 C37 H37B 110.6 . . ?
O7 C37 C38 105.5(7) . . ?
H37A C37 H37B 108.8 . . ?
C38 C37 H37A 110.6 . . ?
C38 C37 H37B 110.6 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 C37 104.7(6) . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
C38 C39 C40 106.3(6) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.5 . . ?
C40 C39 H39B 110.5 . . ?
O7 C40 C39 106.7(7) . . ?
O7 C40 H40A 110.4 . . ?
O7 C40 H40B 110.4 . . ?
C39 C40 H40A 110.4 . . ?
C39 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C37A O7A K1 132.0(10) . . ?
C40A O7A K1 120.0(9) . . ?
C40A O7A C37A 107.9(9) . . ?
O7A C37A H37C 110.7 . . ?
O7A C37A H37D 110.7 . . ?
O7A C37A C38A 105.2(9) . . ?
H37C C37A H37D 108.8 . . ?
C38A C37A H37C 110.7 . . ?
C38A C37A H37D 110.7 . . ?
C37A C38A H38C 110.6 . . ?
C37A C38A H38D 110.6 . . ?
H38C C38A H38D 108.7 . . ?
C39A C38A C37A 105.8(7) . . ?
C39A C38A H38C 110.6 . . ?
C39A C38A H38D 110.6 . . ?
C38A C39A H39C 110.3 . . ?
C38A C39A H39D 110.3 . . ?
C38A C39A C40A 107.2(8) . . ?
H39C C39A H39D 108.5 . . ?
C40A C39A H39C 110.3 . . ?
C40A C39A H39D 110.3 . . ?
O7A C40A C39A 104.4(9) . . ?
O7A C40A H40C 110.9 . . ?
O7A C40A H40D 110.9 . . ?
C39A C40A H40C 110.9 . . ?
C39A C40A H40D 110.9 . . ?
H40C C40A H40D 108.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2005330'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2020-05-23 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_PLAT029_3                   
;
RESPONSE: 
The low completeness is caused by two problems: a). geometric 
constraints of the beamline station settings allow only to 
use phi-rotations for data collections, which is usually 
problematic to get satisfactory completeness; b). the crystal's poor 
quality causes a lot of reflections' intensity below detection limit.  
However, the 93.4% data completeness is still good enough 
to guarantee a reliable structure model refinement.
;


_vrf_PLAT911_3                   
;
RESPONSE: 
The is caused by two problems: a). geometric 
constraints of the beamline station settings allow only to 
use phi-rotations for data collections, which can cause missing 
of a portion of reflections; b). the crystal's poor 
quality causes a lot of reflections' intensity below detection limit.  
However, the collected data is still enough 
to guarantee a reliable structure model refinement.
;

_vrf_CHEMW03_3                   
;
RESPONSE: 
In each unit cell, five severely disordered 
THF molecules were removed by Olex2's solvent mask subroutine 
so they do not include in the structure model and
 _atom_site_* section of cif file. But the reported 
 formula includes the solvents, which causes 
 the discrepancy between calculated molecular 
 weight and reported molecular weight.
;

_vrf_FORMU01_3                   
;
RESPONSE: 
In each unit cell, five severely disordered 
THF molecules were removed by Olex2's 
solvent mask subroutine so they do not include in the 
structure model and _atom_site_* section of 
cif file. But the reported formula includes 
the solvents, which causes the atom counts discrepancy.
;

_vrf_CELLZ01_3                   
;
RESPONSE: 
In each unit cell, five severely disordered 
THF molecules were removed by Olex2's 
solvent mask subroutine so they do not include 
in the structure model and _atom_site_* 
section of cif file. But the reported 
formula includes the solvents, which 
causes the formula discrepancy between 
the one calculated from atom_site data 
and the reported one.
;

_vrf_PLAT041_3                   
;
RESPONSE: 
In each unit cell, five severely disordered 
THF molecules were 
removed by Olex2's 
solvent mask subroutine so they do not include 
in the structure model and _atom_site_* 
section of cif file. But the reported formula
 includes the solvents, which causes the 
discrepancy between the calculated SumFormula 
and the reported SumFormula.
;


_vrf_PLAT042_3                   
;
RESPONSE: 
In each unit cell, five severely disordered 
THF molecules were 
removed by Olex2's 
solvent mask subroutine so they do not include 
in the structure model and _atom_site_* 
section of cif file. But the reported formula
 includes the solvents, which causes the 
discrepancy between the calculated 
MoietyFormula and the reported MoietyFormula.
;

_vrf_PLAT068_3                   
;
RESPONSE: 
In each unit cell, five severely disordered 
THF molecules were 
removed by Olex2's 
solvent mask subroutine so they do not include 
in the structure model and _atom_site_* 
section of cif file. The reported F000 
counts these solvent molecules while 
the calculated F000 does not, which causes
 the discrepancy between these two.
;

_vrf_PLAT868_3                   
;
RESPONSE: 
In each unit cell, five severely disordered 
THF molecules were bascially impossible to 
model so they were removed by Olex2's solvent 
mask subroutine. 
;

_vrf_PLAT933_3                   
;
RESPONSE: 
These reflections are omitted during refinement 
since they are truncated by the beam stop.
;

_vrf_PLAT606_3                   
;
RESPONSE: 
In each unit cell, five severely disordered 
THF molecules were removed by Olex2's solvent 
mask subroutine and thus created large voids in the structure.
;
# end Validation Reply Form 
#=====================================================================


_audit_creation_date             2020-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H40 K O10), 7(C4 H8 O), C72 H48'
_chemical_formula_sum            'C156 H184 K2 O27'
_chemical_formula_weight         2569.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0023 0.0012 '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 0.1651 0.1919 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0083 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3620(5)
_cell_length_b                   14.3577(5)
_cell_length_c                   19.7293(7)
_cell_angle_alpha                104.7300(10)
_cell_angle_beta                 103.0350(10)
_cell_angle_gamma                108.1510(10)
_cell_volume                     3281.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.999
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.7309
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption 
correction. wR2(int) was 0.1209 before and 0.0611 after 
correction. The Ratio of minimum to maximum transmission 
is 0.8324. The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.006
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56692
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        21.647
_diffrn_reflns_theta_max         21.647
_diffrn_reflns_theta_min         0.987
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker D8 fixed-chi'
_diffrn_detector_type            'Pilatus3 \\times 2M detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61992
_diffrn_source                   synchrotron
_diffrn_source_type              
"Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab"
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9347
_reflns_number_total             10827
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'APEX2 v.2014.9-0 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V.8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V.8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT 2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'XL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    
;
OLEX2: a complete structure solution, refinement and analysis program 
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann.
J. Appl. Cryst. (2009). 42, 339-341;
;
_computing_publication_material  
;
 APEX2 v.2014.9-0 (Bruker AXS Inc., 2014)
 OLEX2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10827
_refine_ls_number_restraints     542
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1521P)²+1.4510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O11-C68 = O11-C65
 1.43 with sigma of 0.02
 C67-C68 = C66-C67 = C66-C65
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C1 \\sim C2 \\sim C2 \\sim C3 \\sim C3 \\sim C4 \\sim C4 \\sim C5
\\sim C5 \\sim C6 \\sim C6 \\sim C7 \\sim C7 \\sim C8 \\sim C8 \\sim C9 \\sim
C9 \\sim C10 \\sim C10 \\sim C11 \\sim C11 \\sim C12 \\sim C12 \\sim C13 \\sim
C13 \\sim C14 \\sim C14 \\sim C15 \\sim C15 \\sim C16 \\sim C16 \\sim C17 \\sim
C17 \\sim C18 \\sim C18 \\sim C19 \\sim C19 \\sim C20 \\sim C20 \\sim C21 \\sim
C21 \\sim C22 \\sim C22 \\sim C23 \\sim C23 \\sim C24 \\sim C24 \\sim C25 \\sim
C25 \\sim C26 \\sim C26 \\sim C27 \\sim C27 \\sim C28 \\sim C28 \\sim C29 \\sim
C29 \\sim C30 \\sim C30 \\sim C31 \\sim C31 \\sim C32 \\sim C32 \\sim C33 \\sim
C33 \\sim C34 \\sim C34 \\sim C35 \\sim C35 \\sim C36 \\sim C36: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C1, C2, C2, C3, C3, C4, C4, C5, C5, C6, C6, C7, C7, C8, C8, C9, C9, C10,
 C10, C11, C11, C12, C12, C13, C13, C14, C14, C15, C15, C16, C16, C17, C17, C18,
  C18, C19, C19, C20, C20, C21, C21, C22, C22, C23, C23, C24, C24, C25, C25,
 C26, C26, C27, C27, C28, C28, C29, C29, C30, C30, C31, C31, C32, C32, C33, C33,
  C34, C34, C35, C35, C36, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C57(H57A,H57B),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B),
  C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,
 H67B), C68(H68A,H68B)
5.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C52(H52), C53(H53), C54(H54),
 C55(H55), C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
K1 K 0.13545(5) 1.63343(4) 0.74589(3) 0.0585(2) Uani 1 1 d . . . . .
O1 O 0.09466(16) 1.59185(14) 0.59118(11) 0.0577(4) Uani 1 1 d . . . . .
O2 O -0.07488(17) 1.58151(16) 0.62890(12) 0.0649(5) Uani 1 1 d . . . . .
O3 O -0.0754(2) 1.51949(19) 0.74794(14) 0.0802(6) Uani 1 1 d . . . . .
O4 O 0.0812(2) 1.42543(16) 0.72822(13) 0.0753(6) Uani 1 1 d . . . . .
O5 O 0.24093(17) 1.52399(15) 0.66399(11) 0.0624(5) Uani 1 1 d . . . . .
O6 O 0.36229(18) 1.77271(15) 0.78591(12) 0.0663(5) Uani 1 1 d . . . . .
O7 O 0.22039(18) 1.85141(15) 0.76176(12) 0.0674(5) Uani 1 1 d . . . . .
O8 O 0.0390(2) 1.7742(2) 0.80106(15) 0.0852(7) Uani 1 1 d . . . . .
O9 O 0.1493(2) 1.6834(2) 0.89297(14) 0.0898(7) Uani 1 1 d . . . . .
O10 O 0.3145(2) 1.62012(17) 0.84638(12) 0.0754(6) Uani 1 1 d . . . . .
C37 C 0.0470(2) 1.6569(2) 0.57326(15) 0.0573(6) Uani 1 1 d . . . . .
C38 C 0.0832(3) 1.7232(2) 0.53712(17) 0.0656(7) Uani 1 1 d . . . . .
H38 H 0.146731 1.727213 0.522197 0.079 Uiso 1 1 calc R . . . .
C39 C 0.0238(3) 1.7857(2) 0.52248(19) 0.0756(9) Uani 1 1 d . . . . .
H39 H 0.047611 1.832587 0.497506 0.091 Uiso 1 1 calc R . . . .
C40 C -0.0667(3) 1.7793(3) 0.5438(2) 0.0795(9) Uani 1 1 d . . . . .
H40 H -0.106144 1.821522 0.533190 0.095 Uiso 1 1 calc R . . . .
C41 C -0.1023(3) 1.7140(3) 0.57998(18) 0.0718(8) Uani 1 1 d . . . . .
H41 H -0.165580 1.711187 0.595000 0.086 Uiso 1 1 calc R . . . .
C42 C -0.0465(3) 1.6515(2) 0.59500(16) 0.0621(7) Uani 1 1 d . . . . .
C43 C -0.1641(3) 1.5756(3) 0.6583(2) 0.0798(9) Uani 1 1 d . . . . .
H43A H -0.234352 1.558151 0.618617 0.096 Uiso 1 1 calc R . . . .
H43B H -0.146622 1.643029 0.697187 0.096 Uiso 1 1 calc R . . . .
C44 C -0.1743(3) 1.4916(3) 0.6902(2) 0.0883(11) Uani 1 1 d . . . . .
H44A H -0.237700 1.480513 0.709490 0.106 Uiso 1 1 calc R . . . .
H44B H -0.188915 1.425359 0.651170 0.106 Uiso 1 1 calc R . . . .
C45 C -0.0665(4) 1.4360(3) 0.7710(2) 0.0940(12) Uani 1 1 d . . . . .
H45A H -0.139916 1.393550 0.772239 0.113 Uiso 1 1 calc R . . . .
H45B H -0.012531 1.464934 0.822087 0.113 Uiso 1 1 calc R . . . .
C46 C -0.0293(3) 1.3668(3) 0.7211(2) 0.0865(10) Uani 1 1 d . . . . .
H46A H -0.032940 1.304853 0.735360 0.104 Uiso 1 1 calc R . . . .
H46B H -0.078383 1.342380 0.668933 0.104 Uiso 1 1 calc R . . . .
C47 C 0.1209(3) 1.3691(3) 0.6777(2) 0.0810(9) Uani 1 1 d . . . . .
H47A H 0.070393 1.347232 0.626251 0.097 Uiso 1 1 calc R . . . .
H47B H 0.121096 1.305367 0.688244 0.097 Uiso 1 1 calc R . . . .
C48 C 0.2347(3) 1.4349(3) 0.68453(19) 0.0754(9) Uani 1 1 d . . . . .
H48A H 0.283677 1.458669 0.736618 0.090 Uiso 1 1 calc R . . . .
H48B H 0.263486 1.391946 0.652823 0.090 Uiso 1 1 calc R . . . .
C49 C 0.2088(3) 1.4995(2) 0.58636(16) 0.0632(7) Uani 1 1 d . . . . .
H49A H 0.140443 1.434469 0.561572 0.076 Uiso 1 1 calc R . . . .
H49B H 0.268797 1.487914 0.568201 0.076 Uiso 1 1 calc R . . . .
C50 C 0.1875(2) 1.5873(2) 0.56840(16) 0.0592(6) Uani 1 1 d . . . . .
H50A H 0.253626 1.653799 0.595645 0.071 Uiso 1 1 calc R . . . .
H50B H 0.169698 1.574061 0.514457 0.071 Uiso 1 1 calc R . . . .
C51 C 0.3753(3) 1.8282(2) 0.73960(17) 0.0637(7) Uani 1 1 d . . . . .
C52 C 0.4560(3) 1.8422(3) 0.7068(2) 0.0771(9) Uani 1 1 d . . . . .
H52 H 0.507942 1.810133 0.713984 0.093 Uiso 1 1 calc R . . . .
C53 C 0.4608(4) 1.9040(3) 0.6630(2) 0.0962(12) Uani 1 1 d . . . . .
H53 H 0.516714 1.914376 0.640046 0.115 Uiso 1 1 calc R . . . .
C54 C 0.3867(4) 1.9497(3) 0.6524(2) 0.0988(12) Uani 1 1 d . . . . .
H54 H 0.392915 1.994007 0.623814 0.119 Uiso 1 1 calc R . . . .
C55 C 0.3022(3) 1.9323(3) 0.68305(19) 0.0776(9) Uani 1 1 d . . . . .
H55 H 0.248237 1.961690 0.673603 0.093 Uiso 1 1 calc R . . . .
C56 C 0.2970(3) 1.8724(2) 0.72694(17) 0.0639(7) Uani 1 1 d . . . . .
C57 C 0.1385(3) 1.8953(3) 0.7545(2) 0.0782(9) Uani 1 1 d . . . . .
H57A H 0.081034 1.858586 0.704546 0.094 Uiso 1 1 calc R . . . .
H57B H 0.173427 1.970400 0.761561 0.094 Uiso 1 1 calc R . . . .
C58 C 0.0876(4) 1.8819(3) 0.8130(2) 0.0911(11) Uani 1 1 d . . . . .
H58A H 0.145573 1.919081 0.862742 0.109 Uiso 1 1 calc R . . . .
H58B H 0.029980 1.911861 0.810882 0.109 Uiso 1 1 calc R . . . .
C59 C 0.0147(4) 1.7548(4) 0.8641(3) 0.1043(14) Uani 1 1 d . . . . .
H59A H -0.043755 1.683609 0.847704 0.125 Uiso 1 1 calc R . . . .
H59B H -0.015321 1.805380 0.886417 0.125 Uiso 1 1 calc R . . . .
C60 C 0.1157(5) 1.7639(4) 0.9220(2) 0.1062(14) Uani 1 1 d . . . . .
H60A H 0.176951 1.832821 0.935883 0.127 Uiso 1 1 calc R . . . .
H60B H 0.097420 1.758248 0.967090 0.127 Uiso 1 1 calc R . . . .
C61 C 0.2491(4) 1.6915(4) 0.9434(2) 0.1064(14) Uani 1 1 d . . . . .
H61A H 0.236655 1.684954 0.989826 0.128 Uiso 1 1 calc R . . . .
H61B H 0.309433 1.760521 0.955861 0.128 Uiso 1 1 calc R . . . .
C62 C 0.2812(4) 1.6071(4) 0.9078(2) 0.0996(13) Uani 1 1 d . . . . .
H62A H 0.343410 1.605032 0.944903 0.120 Uiso 1 1 calc R . . . .
H62B H 0.217144 1.539157 0.890819 0.120 Uiso 1 1 calc R . . . .
C63 C 0.4249(3) 1.6954(3) 0.8673(2) 0.0777(9) Uani 1 1 d . . . . .
H63A H 0.479556 1.665170 0.883026 0.093 Uiso 1 1 calc R . . . .
H63B H 0.437964 1.757457 0.909621 0.093 Uiso 1 1 calc R . . . .
C64 C 0.4392(3) 1.7260(2) 0.8037(2) 0.0702(8) Uani 1 1 d . . . . .
H64A H 0.516509 1.776395 0.816418 0.084 Uiso 1 1 calc R . . . .
H64B H 0.424153 1.663829 0.760863 0.084 Uiso 1 1 calc R . . . .
O11 O 1.7327(2) 1.2424(2) 0.55559(19) 0.1032(9) Uani 1 1 d D . . . .
C65 C 1.6244(3) 1.2368(4) 0.5480(3) 0.0965(12) Uani 1 1 d D . . . .
H65A H 1.574727 1.197925 0.495840 0.116 Uiso 1 1 calc R . . . .
H65B H 1.623677 1.307731 0.563651 0.116 Uiso 1 1 calc R . . . .
C66 C 1.5886(7) 1.1811(8) 0.5968(7) 0.223(5) Uani 1 1 d D . . . .
H66A H 1.512834 1.125476 0.570755 0.268 Uiso 1 1 calc R . . . .
H66B H 1.588077 1.230010 0.642099 0.268 Uiso 1 1 calc R . . . .
C67 C 1.6723(8) 1.1350(6) 0.6159(5) 0.179(3) Uani 1 1 d D . . . .
H67A H 1.720872 1.171188 0.668538 0.215 Uiso 1 1 calc R . . . .
H67B H 1.635371 1.059413 0.606622 0.215 Uiso 1 1 calc R . . . .
C68 C 1.7354(4) 1.1529(4) 0.5658(3) 0.1094(14) Uani 1 1 d D . . . .
H68A H 1.813242 1.161194 0.588062 0.131 Uiso 1 1 calc R . . . .
H68B H 1.700582 1.093584 0.517904 0.131 Uiso 1 1 calc R . . . .
C1 C 0.5407(3) 1.6144(3) 0.6449(3) 0.0996(11) Uani 1 1 d . U . . .
H1 H 0.481519 1.549435 0.633839 0.119 Uiso 1 1 calc R . . . .
C2 C 0.5447(4) 1.6580(4) 0.5911(3) 0.1082(12) Uani 1 1 d . U . . .
H2 H 0.486671 1.624425 0.544375 0.130 Uiso 1 1 calc R . . . .
C3 C 0.6329(3) 1.7515(3) 0.6036(3) 0.0920(10) Uani 1 1 d . U . . .
C4 C 0.7072(4) 1.8026(3) 0.6755(3) 0.1041(12) Uani 1 1 d . U . . .
H4 H 0.763253 1.869872 0.687552 0.125 Uiso 1 1 calc R . . . .
C5 C 0.7026(3) 1.7590(3) 0.7308(3) 0.0981(11) Uani 1 1 d . U . . .
H5 H 0.756123 1.796033 0.779169 0.118 Uiso 1 1 calc R . . . .
C6 C 0.6212(3) 1.6626(3) 0.7158(3) 0.1020(11) Uani 1 1 d . U . . .
C7 C 0.6301(3) 1.6048(3) 0.7674(3) 0.0975(10) Uani 1 1 d . U . . .
C8 C 0.5603(4) 1.5033(4) 0.7471(4) 0.1280(15) Uani 1 1 d . U . . .
H8 H 0.493464 1.474725 0.705891 0.154 Uiso 1 1 calc R . . . .
C9 C 0.5853(4) 1.4407(4) 0.7859(3) 0.1233(14) Uani 1 1 d . U . . .
H9 H 0.533910 1.370600 0.771613 0.148 Uiso 1 1 calc R . . . .
C10 C 0.6823(4) 1.4777(4) 0.8443(3) 0.1106(12) Uani 1 1 d . U . . .
C11 C 0.7433(4) 1.5819(4) 0.8710(3) 0.1086(12) Uani 1 1 d . U . . .
H11 H 0.805463 1.612242 0.915556 0.130 Uiso 1 1 calc R . . . .
C12 C 0.7157(4) 1.6438(4) 0.8341(3) 0.1141(13) Uani 1 1 d . U . . .
H12 H 0.757508 1.717279 0.855360 0.137 Uiso 1 1 calc R . . . .
C13 C 0.7266(4) 1.4052(4) 0.8687(2) 0.1026(11) Uani 1 1 d . U . . .
C14 C 0.6778(5) 1.2976(4) 0.8287(3) 0.1162(13) Uani 1 1 d . U . . .
H14 H 0.601188 1.266777 0.799031 0.139 Uiso 1 1 calc R . . . .
C15 C 0.7375(4) 1.2351(4) 0.8310(3) 0.1124(13) Uani 1 1 d . U . . .
H15 H 0.702199 1.162350 0.802884 0.135 Uiso 1 1 calc R . . . .
C16 C 0.8483(5) 1.2782(4) 0.8742(2) 0.1112(12) Uani 1 1 d . U . . .
C17 C 0.8898(5) 1.3747(4) 0.9238(3) 0.1162(13) Uani 1 1 d . U . . .
H17 H 0.960235 1.399838 0.961335 0.139 Uiso 1 1 calc R . . . .
C18 C 0.8300(5) 1.4398(5) 0.9212(3) 0.1242(14) Uani 1 1 d . U . . .
H18 H 0.861756 1.508989 0.956412 0.149 Uiso 1 1 calc R . . . .
C19 C 0.9236(4) 1.2238(4) 0.8571(2) 0.1050(11) Uani 1 1 d . U . . .
C20 C 0.8836(5) 1.1268(4) 0.8035(3) 0.1179(14) Uani 1 1 d . U . . .
H20 H 0.807501 1.081938 0.790097 0.141 Uiso 1 1 calc R . . . .
C21 C 0.9507(4) 1.0923(3) 0.7683(3) 0.1081(12) Uani 1 1 d . U . . .
H21 H 0.920219 1.024703 0.731167 0.130 Uiso 1 1 calc R . . . .
C22 C 1.0629(4) 1.1562(3) 0.7872(3) 0.1089(11) Uani 1 1 d . U . . .
C23 C 1.1057(5) 1.2458(4) 0.8490(3) 0.1160(13) Uani 1 1 d . U . . .
H23 H 1.184027 1.285313 0.868828 0.139 Uiso 1 1 calc R . . . .
C24 C 1.0365(5) 1.2794(4) 0.8828(3) 0.1208(14) Uani 1 1 d . U . . .
H24 H 1.068159 1.342309 0.924681 0.145 Uiso 1 1 calc R . . . .
C25 C 1.1260(4) 1.1367(3) 0.7367(2) 0.0936(10) Uani 1 1 d . U . . .
C26 C 1.0706(4) 1.0726(3) 0.6621(3) 0.0988(11) Uani 1 1 d . U . . .
H26 H 0.993839 1.028526 0.646679 0.119 Uiso 1 1 calc R . . . .
C27 C 1.1244(3) 1.0718(3) 0.6107(3) 0.0896(10) Uani 1 1 d . U . . .
H27 H 1.085573 1.025186 0.560908 0.108 Uiso 1 1 calc R . . . .
C28 C 1.2353(4) 1.1385(3) 0.6307(3) 0.0961(10) Uani 1 1 d . U . . .
C29 C 1.2919(4) 1.1947(3) 0.7050(3) 0.0981(11) Uani 1 1 d . U . . .
H29 H 1.369698 1.235428 0.720705 0.118 Uiso 1 1 calc R . . . .
C30 C 1.2386(4) 1.1934(3) 0.7575(3) 0.1054(12) Uani 1 1 d . U . . .
H30 H 1.280471 1.232185 0.808518 0.127 Uiso 1 1 calc R . . . .
C31 C 1.2835(3) 1.1556(3) 0.5735(3) 0.0908(10) Uani 1 1 d . U . . .
C32 C 1.2463(4) 1.0845(3) 0.5024(3) 0.1010(11) Uani 1 1 d . U . . .
H32 H 1.197368 1.014649 0.492005 0.121 Uiso 1 1 calc R . . . .
C33 C 1.2782(3) 1.1119(3) 0.4447(3) 0.0977(11) Uani 1 1 d . U . . .
H33 H 1.250870 1.060472 0.396477 0.117 Uiso 1 1 calc R . . . .
C34 C 1.3484(3) 1.2118(3) 0.4572(3) 0.1013(12) Uani 1 1 d . U . . .
C35 C 1.3922(3) 1.2823(3) 0.5295(3) 0.0929(10) Uani 1 1 d . U . . .
H35 H 1.444007 1.351103 0.540044 0.111 Uiso 1 1 calc R . . . .
C36 C 1.3628(4) 1.2556(3) 0.5861(3) 0.1004(11) Uani 1 1 d . U . . .
H36 H 1.396513 1.305536 0.635120 0.120 Uiso 1 1 calc R . . . .


_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
K1 O1 2.8444(19) . ?
K1 O2 2.945(2) . ?
K1 O3 2.798(2) . ?
K1 O4 2.752(2) . ?
K1 O5 2.861(2) . ?
K1 O6 2.855(2) . ?
K1 O7 2.883(2) . ?
K1 O8 2.841(2) . ?
K1 O9 2.754(2) . ?
K1 O10 2.833(2) . ?
O1 C37 1.356(3) . ?
O1 C50 1.426(3) . ?
O2 C42 1.348(4) . ?
O2 C43 1.428(4) . ?
O3 C44 1.400(5) . ?
O3 C45 1.415(5) . ?
O4 C46 1.407(4) . ?
O4 C47 1.422(4) . ?
O5 C48 1.421(4) . ?
O5 C49 1.410(4) . ?
O6 C51 1.362(3) . ?
O6 C64 1.420(4) . ?
O7 C56 1.357(4) . ?
O7 C57 1.421(4) . ?
O8 C58 1.410(5) . ?
O8 C59 1.425(5) . ?
O9 C60 1.403(5) . ?
O9 C61 1.423(5) . ?
O10 C62 1.416(4) . ?
O10 C63 1.422(4) . ?
C37 C38 1.365(4) . ?
C37 C42 1.396(4) . ?
C38 C39 1.410(5) . ?
C39 C40 1.353(5) . ?
C40 C41 1.353(5) . ?
C41 C42 1.379(4) . ?
C43 C44 1.481(5) . ?
C45 C46 1.495(6) . ?
C47 C48 1.474(5) . ?
C49 C50 1.484(4) . ?
C51 C52 1.366(5) . ?
C51 C56 1.392(4) . ?
C52 C53 1.385(5) . ?
C53 C54 1.355(6) . ?
C54 C55 1.382(6) . ?
C55 C56 1.365(4) . ?
C57 C58 1.490(6) . ?
C59 C60 1.504(7) . ?
C61 C62 1.475(7) . ?
C63 C64 1.463(5) . ?
O11 C65 1.396(5) . ?
O11 C68 1.360(5) . ?
C65 C66 1.467(7) . ?
C66 C67 1.492(8) . ?
C67 C68 1.458(7) . ?
C1 C2 1.365(7) . ?
C1 C6 1.400(7) . ?
C2 C3 1.402(6) . ?
C3 C4 1.385(6) . ?
C3 C34 1.468(7) 2_786 ?
C4 C5 1.392(7) . ?
C5 C6 1.377(6) . ?
C6 C7 1.474(7) . ?
C7 C8 1.357(7) . ?
C7 C12 1.379(7) . ?
C8 C9 1.387(8) . ?
C9 C10 1.370(7) . ?
C10 C11 1.351(7) . ?
C10 C13 1.476(8) . ?
C11 C12 1.368(8) . ?
C13 C14 1.397(7) . ?
C13 C18 1.376(7) . ?
C14 C15 1.376(8) . ?
C15 C16 1.376(7) . ?
C16 C17 1.331(7) . ?
C16 C19 1.499(8) . ?
C17 C18 1.409(8) . ?
C19 C20 1.369(7) . ?
C19 C24 1.367(7) . ?
C20 C21 1.384(8) . ?
C21 C22 1.394(7) . ?
C22 C23 1.378(7) . ?
C22 C25 1.473(7) . ?
C23 C24 1.388(8) . ?
C25 C26 1.399(6) . ?
C25 C30 1.373(6) . ?
C26 C27 1.368(7) . ?
C27 C28 1.389(6) . ?
C28 C29 1.374(6) . ?
C28 C31 1.455(7) . ?
C29 C30 1.384(7) . ?
C31 C32 1.378(6) . ?
C31 C36 1.413(6) . ?
C32 C33 1.404(7) . ?
C33 C34 1.369(6) . ?
C34 C35 1.387(6) . ?
C35 C36 1.367(7) . ?

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 K1 O2 51.41(5) . . ?
O1 K1 O5 57.23(5) . . ?
O1 K1 O6 93.51(6) . . ?
O1 K1 O7 85.83(6) . . ?
O3 K1 O1 101.68(7) . . ?
O3 K1 O2 56.37(7) . . ?
O3 K1 O5 118.53(7) . . ?
O3 K1 O6 164.49(7) . . ?
O3 K1 O7 125.58(7) . . ?
O3 K1 O8 70.74(8) . . ?
O3 K1 O10 114.05(7) . . ?
O4 K1 O1 92.28(6) . . ?
O4 K1 O2 90.94(7) . . ?
O4 K1 O3 62.19(8) . . ?
O4 K1 O5 62.19(7) . . ?
O4 K1 O6 120.84(7) . . ?
O4 K1 O7 172.22(7) . . ?
O4 K1 O8 131.14(8) . . ?
O4 K1 O9 91.51(8) . . ?
O4 K1 O10 72.61(7) . . ?
O5 K1 O2 101.13(6) . . ?
O5 K1 O7 110.72(6) . . ?
O6 K1 O2 135.28(6) . . ?
O6 K1 O5 72.54(6) . . ?
O6 K1 O7 51.88(6) . . ?
O7 K1 O2 93.76(6) . . ?
O8 K1 O1 109.84(7) . . ?
O8 K1 O2 72.72(7) . . ?
O8 K1 O5 164.25(7) . . ?
O8 K1 O6 101.27(7) . . ?
O8 K1 O7 56.40(7) . . ?
O9 K1 O1 171.54(8) . . ?
O9 K1 O2 120.98(8) . . ?
O9 K1 O3 73.51(8) . . ?
O9 K1 O5 131.12(8) . . ?
O9 K1 O6 91.03(8) . . ?
O9 K1 O7 91.38(7) . . ?
O9 K1 O8 62.19(8) . . ?
O9 K1 O10 61.98(8) . . ?
O10 K1 O1 126.43(6) . . ?
O10 K1 O2 163.52(7) . . ?
O10 K1 O5 70.70(6) . . ?
O10 K1 O6 57.28(6) . . ?
O10 K1 O7 102.49(6) . . ?
O10 K1 O8 118.76(8) . . ?
C37 O1 K1 106.53(15) . . ?
C37 O1 C50 118.8(2) . . ?
C50 O1 K1 113.76(16) . . ?
C42 O2 K1 103.57(16) . . ?
C42 O2 C43 119.0(2) . . ?
C43 O2 K1 111.32(19) . . ?
C44 O3 K1 122.84(19) . . ?
C44 O3 C45 114.1(3) . . ?
C45 O3 K1 106.8(2) . . ?
C46 O4 K1 116.8(2) . . ?
C46 O4 C47 112.1(3) . . ?
C47 O4 K1 116.37(18) . . ?
C48 O5 K1 107.69(18) . . ?
C49 O5 K1 118.77(15) . . ?
C49 O5 C48 112.5(2) . . ?
C51 O6 K1 111.69(17) . . ?
C51 O6 C64 118.6(2) . . ?
C64 O6 K1 112.87(17) . . ?
C56 O7 K1 111.15(15) . . ?
C56 O7 C57 119.3(2) . . ?
C57 O7 K1 114.65(19) . . ?
C58 O8 K1 121.9(2) . . ?
C58 O8 C59 112.6(3) . . ?
C59 O8 K1 107.0(2) . . ?
C60 O9 K1 117.0(2) . . ?
C60 O9 C61 111.7(4) . . ?
C61 O9 K1 116.2(2) . . ?
C62 O10 K1 107.2(2) . . ?
C62 O10 C63 113.3(3) . . ?
C63 O10 K1 120.09(17) . . ?
O1 C37 C38 125.4(3) . . ?
O1 C37 C42 114.1(2) . . ?
C38 C37 C42 120.5(3) . . ?
C37 C38 C39 118.4(3) . . ?
C40 C39 C38 120.4(3) . . ?
C41 C40 C39 121.3(3) . . ?
C40 C41 C42 119.9(3) . . ?
O2 C42 C37 114.7(2) . . ?
O2 C42 C41 125.7(3) . . ?
C41 C42 C37 119.6(3) . . ?
O2 C43 C44 105.3(3) . . ?
O3 C44 C43 109.7(3) . . ?
O3 C45 C46 112.6(3) . . ?
O4 C46 C45 107.9(3) . . ?
O4 C47 C48 110.3(3) . . ?
O5 C48 C47 113.6(3) . . ?
O5 C49 C50 109.1(2) . . ?
O1 C50 C49 105.4(2) . . ?
O6 C51 C52 125.7(3) . . ?
O6 C51 C56 113.9(3) . . ?
C52 C51 C56 120.3(3) . . ?
C51 C52 C53 119.0(3) . . ?
C54 C53 C52 120.7(4) . . ?
C53 C54 C55 120.5(3) . . ?
C56 C55 C54 119.4(3) . . ?
O7 C56 C51 114.6(3) . . ?
O7 C56 C55 125.3(3) . . ?
C55 C56 C51 120.0(3) . . ?
O7 C57 C58 106.3(3) . . ?
O8 C58 C57 108.7(3) . . ?
O8 C59 C60 112.5(4) . . ?
O9 C60 C59 108.8(4) . . ?
O9 C61 C62 108.4(4) . . ?
O10 C62 C61 112.6(3) . . ?
O10 C63 C64 108.8(3) . . ?
O6 C64 C63 107.4(3) . . ?
C68 O11 C65 106.4(3) . . ?
O11 C65 C66 104.9(4) . . ?
C65 C66 C67 105.3(5) . . ?
C68 C67 C66 102.4(5) . . ?
O11 C68 C67 105.5(4) . . ?
C2 C1 C6 122.0(4) . . ?
C1 C2 C3 121.2(5) . . ?
C2 C3 C34 122.0(4) . 2_786 ?
C4 C3 C2 116.2(5) . . ?
C4 C3 C34 121.6(4) . 2_786 ?
C3 C4 C5 122.4(4) . . ?
C6 C5 C4 120.5(5) . . ?
C1 C6 C7 121.0(4) . . ?
C5 C6 C1 117.2(5) . . ?
C5 C6 C7 120.9(5) . . ?
C8 C7 C6 120.8(5) . . ?
C8 C7 C12 115.4(6) . . ?
C12 C7 C6 123.4(4) . . ?
C7 C8 C9 120.9(5) . . ?
C10 C9 C8 121.5(5) . . ?
C9 C10 C13 120.9(5) . . ?
C11 C10 C9 117.1(6) . . ?
C11 C10 C13 121.3(5) . . ?
C10 C11 C12 120.1(5) . . ?
C11 C12 C7 123.1(5) . . ?
C14 C13 C10 121.3(5) . . ?
C18 C13 C10 122.1(5) . . ?
C18 C13 C14 115.1(6) . . ?
C15 C14 C13 121.9(5) . . ?
C14 C15 C16 119.9(5) . . ?
C15 C16 C19 119.9(5) . . ?
C17 C16 C15 118.7(6) . . ?
C17 C16 C19 120.8(5) . . ?
C16 C17 C18 120.6(5) . . ?
C13 C18 C17 121.3(5) . . ?
C20 C19 C16 121.9(5) . . ?
C24 C19 C16 119.5(5) . . ?
C24 C19 C20 117.1(6) . . ?
C19 C20 C21 121.9(5) . . ?
C20 C21 C22 120.3(5) . . ?
C21 C22 C25 120.8(4) . . ?
C23 C22 C21 116.7(6) . . ?
C23 C22 C25 121.9(5) . . ?
C22 C23 C24 121.1(6) . . ?
C19 C24 C23 121.4(5) . . ?
C26 C25 C22 120.8(4) . . ?
C30 C25 C22 121.1(4) . . ?
C30 C25 C26 117.2(5) . . ?
C27 C26 C25 121.6(5) . . ?
C26 C27 C28 120.7(4) . . ?
C27 C28 C31 120.0(4) . . ?
C29 C28 C27 117.4(5) . . ?
C29 C28 C31 122.3(4) . . ?
C28 C29 C30 121.8(5) . . ?
C25 C30 C29 120.7(4) . . ?
C32 C31 C28 124.2(4) . . ?
C32 C31 C36 115.6(5) . . ?
C36 C31 C28 119.6(4) . . ?
C31 C32 C33 122.2(4) . . ?
C34 C33 C32 120.8(4) . . ?
C33 C34 C3 122.3(4) . 2_786 ?
C33 C34 C35 117.6(5) . . ?
C35 C34 C3 119.7(4) . 2_786 ?
C36 C35 C34 121.7(4) . . ?
C35 C36 C31 121.7(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.493 -0.155 0.000 642.2 201.4 5(C4H8O)

_olex2_submission_special_instructions 'No special instructions were received'


####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2005329'
loop_
_audit_author_name
_audit_author_address
'Zheng Wei'
;University at Albany, State University of New York
United States of America
;
_audit_update_record             
;
2020-05-23 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;

#=====================================================================
# start Validation Reply Form

_vrf_PLAT411_2                   
;
RESPONSE: 
Hydrogen atom H45C belongs to highly disordered solvated THF molecule that is 
modeled for a dynamic positional disorder. As such the positions of the 
hydrogens are rough approximation, which causes short contact and 
results in such alert. 
;

# end Validation Reply Form 
#=====================================================================


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H40, 2(C12 H24 K O6), 2(C4 H8 O)'
_chemical_formula_sum            'C92 H104 K2 O14'
_chemical_formula_weight         1511.95

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   16.9050(16)
_cell_length_b                   18.2916(17)
_cell_length_c                   24.694(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7635.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9772
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.23

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             3224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.193
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
SADABS-2016/2, Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            133578
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.1466
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.772
_diffrn_reflns_theta_max         25.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7011
_reflns_number_gt                5019
_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       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'



_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)+(0.0363P)²+18.4734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7011
_refine_ls_number_parameters     533
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1308
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_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
K1 K 0.09372(4) 0.09740(4) 0.46316(3) 0.01820(18) Uani 1 1 d . . . . .
O1 O 0.05803(14) 0.09316(13) 0.35102(9) 0.0262(6) Uani 1 1 d . . . . .
O2 O -0.02582(13) 0.18593(13) 0.41965(9) 0.0253(6) Uani 1 1 d . . . . .
O3 O -0.02720(14) 0.15123(12) 0.52932(9) 0.0235(6) Uani 1 1 d . . . . .
O4 O 0.09530(14) 0.06823(12) 0.57487(9) 0.0237(5) Uani 1 1 d . . . . .
O5 O 0.17678(14) -0.02430(13) 0.50393(10) 0.0266(6) Uani 1 1 d . . . . .
O6 O 0.18133(14) 0.00763(13) 0.39440(10) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.1326(2) 0.33362(19) 0.58978(15) 0.0238(8) Uani 1 1 d . . . . .
H1 H 0.090671 0.343713 0.565279 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1447(2) 0.37977(19) 0.63271(14) 0.0242(8) Uani 1 1 d . . . . .
H2 H 0.111127 0.420999 0.637006 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2057(2) 0.36774(19) 0.67068(14) 0.0216(8) Uani 1 1 d . . . . .
C4 C 0.2433(2) 0.29918(19) 0.66709(14) 0.0238(8) Uani 1 1 d . . . . .
H4 H 0.278169 0.284409 0.695182 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2307(2) 0.25305(19) 0.62389(14) 0.0236(8) Uani 1 1 d . . . . .
H5 H 0.256940 0.207128 0.623230 0.028 Uiso 1 1 calc R U . . .
C6 C 0.18049(19) 0.27153(18) 0.58083(14) 0.0217(8) Uani 1 1 d . . . . .
C7 C 0.18833(19) 0.23780(18) 0.52791(14) 0.0209(8) Uani 1 1 d . . . . .
C8 C 0.15325(19) 0.26835(18) 0.48110(14) 0.0209(8) Uani 1 1 d . . . . .
H8 H 0.109397 0.300337 0.485283 0.025 Uiso 1 1 calc R U . . .
C9 C 0.18019(19) 0.25352(18) 0.42991(14) 0.0205(8) Uani 1 1 d . . . . .
H9 H 0.154220 0.275439 0.399907 0.025 Uiso 1 1 calc R U . . .
C10 C 0.24508(19) 0.20688(17) 0.42018(13) 0.0183(7) Uani 1 1 d . . . . .
C11 C 0.26967(19) 0.16567(17) 0.46601(14) 0.0198(7) Uani 1 1 d . . . . .
H11 H 0.306032 0.126644 0.461043 0.024 Uiso 1 1 calc R U . . .
C12 C 0.24240(19) 0.18061(18) 0.51735(14) 0.0198(8) Uani 1 1 d . . . . .
H12 H 0.260534 0.151489 0.546683 0.024 Uiso 1 1 calc R U . . .
C13 C 0.29166(19) 0.21179(17) 0.37148(14) 0.0184(7) Uani 1 1 d . . . . .
C14 C 0.27404(19) 0.26256(18) 0.33020(13) 0.0200(8) Uani 1 1 d . . . . .
H14 H 0.221659 0.281034 0.327510 0.024 Uiso 1 1 calc R U . . .
C15 C 0.32964(19) 0.28623(18) 0.29384(14) 0.0198(8) Uani 1 1 d . . . . .
H15 H 0.314751 0.320968 0.267124 0.024 Uiso 1 1 calc R U . . .
C16 C 0.40866(19) 0.26046(17) 0.29487(13) 0.0173(7) Uani 1 1 d . . . . .
C17 C 0.4220(2) 0.20021(18) 0.32935(14) 0.0204(8) Uani 1 1 d . . . . .
H17 H 0.471020 0.174960 0.327249 0.024 Uiso 1 1 calc R U . . .
C18 C 0.3662(2) 0.17710(18) 0.36583(14) 0.0205(8) Uani 1 1 d . . . . .
H18 H 0.377896 0.136244 0.388185 0.025 Uiso 1 1 calc R U . . .
C19 C 0.4733(2) 0.30232(17) 0.27069(13) 0.0172(7) Uani 1 1 d . . . . .
C20 C 0.4612(2) 0.37346(18) 0.24995(14) 0.0213(8) Uani 1 1 d . . . . .
H20 H 0.408950 0.388930 0.241721 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5228(2) 0.42070(18) 0.24140(14) 0.0224(8) Uani 1 1 d . . . . .
H21 H 0.511632 0.468250 0.227921 0.027 Uiso 1 1 calc R U . . .
C22 C 0.60168(19) 0.40148(18) 0.25180(13) 0.0186(7) Uani 1 1 d . . . . .
C23 C 0.6142(2) 0.32758(18) 0.26552(13) 0.0193(7) Uani 1 1 d . . . . .
H23 H 0.666918 0.309882 0.268121 0.023 Uiso 1 1 calc R U . . .
C24 C 0.55293(19) 0.28053(18) 0.27523(13) 0.0183(7) Uani 1 1 d . . . . .
H24 H 0.564463 0.231574 0.285354 0.022 Uiso 1 1 calc R U . . .
C25 C 0.66336(19) 0.45677(18) 0.25774(13) 0.0185(7) Uani 1 1 d . . . . .
C26 C 0.6531(2) 0.52964(18) 0.24033(13) 0.0214(8) Uani 1 1 d . . . . .
H26 H 0.612583 0.540397 0.214920 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6999(2) 0.58521(18) 0.25895(13) 0.0220(8) Uani 1 1 d . . . . .
H27 H 0.690820 0.633397 0.246010 0.026 Uiso 1 1 calc R U . . .
C28 C 0.76121(19) 0.57328(19) 0.29682(13) 0.0202(8) Uani 1 1 d . . . . .
C29 C 0.7784(2) 0.49955(19) 0.30753(13) 0.0214(8) Uani 1 1 d . . . . .
H29 H 0.824125 0.487950 0.328210 0.026 Uiso 1 1 calc R U . . .
C30 C 0.7312(2) 0.44356(19) 0.28903(13) 0.0207(8) Uani 1 1 d . . . . .
H30 H 0.744890 0.394565 0.297697 0.025 Uiso 1 1 calc R U . . .
C31 C 0.0249(2) 0.1599(2) 0.33242(15) 0.0296(9) Uani 1 1 d . . . . .
H31A H 0.010970 0.155431 0.293621 0.036 Uiso 1 1 calc R U . . .
H31B H 0.064318 0.199639 0.336150 0.036 Uiso 1 1 calc R U . . .
C32 C -0.0470(2) 0.1783(2) 0.36419(14) 0.0282(9) Uani 1 1 d . . . . .
H32A H -0.070220 0.224566 0.350705 0.034 Uiso 1 1 calc R U . . .
H32B H -0.086944 0.139136 0.360117 0.034 Uiso 1 1 calc R U . . .
C33 C -0.0920(2) 0.2028(2) 0.45284(15) 0.0296(9) Uani 1 1 d . . . . .
H33A H -0.130232 0.161778 0.452208 0.036 Uiso 1 1 calc R U . . .
H33B H -0.118967 0.247048 0.438971 0.036 Uiso 1 1 calc R U . . .
C34 C -0.0640(2) 0.2157(2) 0.50966(15) 0.0284(9) Uani 1 1 d . . . . .
H34A H -0.025792 0.256737 0.510260 0.034 Uiso 1 1 calc R U . . .
H34B H -0.109340 0.228733 0.533090 0.034 Uiso 1 1 calc R U . . .
C35 C -0.0050(2) 0.15839(19) 0.58433(14) 0.0247(8) Uani 1 1 d . . . . .
H35A H -0.051262 0.173253 0.606300 0.030 Uiso 1 1 calc R U . . .
H35B H 0.036394 0.196363 0.588060 0.030 Uiso 1 1 calc R U . . .
C36 C 0.0257(2) 0.0868(2) 0.60366(14) 0.0251(8) Uani 1 1 d . . . . .
H36A H 0.037475 0.089644 0.642879 0.030 Uiso 1 1 calc R U . . .
H36B H -0.014879 0.048472 0.598122 0.030 Uiso 1 1 calc R U . . .
C37 C 0.1239(2) -0.00149(19) 0.59067(15) 0.0261(8) Uani 1 1 d . . . . .
H37A H 0.083259 -0.039222 0.583349 0.031 Uiso 1 1 calc R U . . .
H37B H 0.135503 -0.001689 0.629959 0.031 Uiso 1 1 calc R U . . .
C38 C 0.1975(2) -0.0181(2) 0.55934(15) 0.0285(9) Uani 1 1 d . . . . .
H38A H 0.236689 0.021515 0.564316 0.034 Uiso 1 1 calc R U . . .
H38B H 0.221179 -0.064445 0.572284 0.034 Uiso 1 1 calc R U . . .
C39 C 0.2410(2) -0.0470(2) 0.47112(16) 0.0312(9) Uani 1 1 d . . . . .
H39A H 0.264001 -0.092814 0.485603 0.037 Uiso 1 1 calc R U . . .
H39B H 0.282730 -0.009056 0.470940 0.037 Uiso 1 1 calc R U . . .
C40 C 0.2109(2) -0.0592(2) 0.41491(16) 0.0313(9) Uani 1 1 d . . . . .
H40A H 0.254285 -0.077257 0.391485 0.038 Uiso 1 1 calc R U . . .
H40B H 0.168409 -0.096430 0.415291 0.038 Uiso 1 1 calc R U . . .
C41 C 0.1572(2) 0.0019(2) 0.33967(14) 0.0310(9) Uani 1 1 d . . . . .
H41A H 0.115462 -0.035733 0.336242 0.037 Uiso 1 1 calc R U . . .
H41B H 0.202658 -0.012990 0.316931 0.037 Uiso 1 1 calc R U . . .
C42 C 0.1262(2) 0.0741(2) 0.32075(15) 0.0314(9) Uani 1 1 d . . . . .
H42A H 0.167399 0.112053 0.325395 0.038 Uiso 1 1 calc R U . . .
H42B H 0.112718 0.071166 0.281804 0.038 Uiso 1 1 calc R U . . .
O7 O 1.0804(3) 0.5914(3) 0.5856(3) 0.0974(17) Uani 0.811(5) 1 d D U P A 1
C43 C 1.0596(5) 0.5271(5) 0.5584(4) 0.093(2) Uani 0.811(5) 1 d D U P A 1
H43A H 1.101154 0.489221 0.561601 0.111 Uiso 0.811(5) 1 calc R U P A 1
H43B H 1.048228 0.536231 0.519614 0.111 Uiso 0.811(5) 1 calc R U P A 1
C44 C 0.9830(5) 0.5058(4) 0.5905(4) 0.0920(19) Uani 0.811(5) 1 d D U P A 1
H44A H 0.951721 0.468955 0.570407 0.110 Uiso 0.811(5) 1 calc R U P A 1
H44B H 0.996577 0.485785 0.626595 0.110 Uiso 0.811(5) 1 calc R U P A 1
C45 C 0.9422(3) 0.5693(3) 0.5953(3) 0.0516(14) Uani 0.811(5) 1 d D U P A 1
H45A H 0.906235 0.567329 0.626938 0.062 Uiso 0.811(5) 1 calc R U P A 1
H45B H 0.910353 0.578498 0.562391 0.062 Uiso 0.811(5) 1 calc R U P A 1
C46 C 1.0024(3) 0.6280(4) 0.6027(3) 0.0501(15) Uani 0.811(5) 1 d D U P A 1
H46A H 1.004665 0.644153 0.640940 0.060 Uiso 0.811(5) 1 calc R U P A 1
H46B H 0.990416 0.670701 0.579466 0.060 Uiso 0.811(5) 1 calc R U P A 1
O7X O 1.0613(13) 0.5233(12) 0.5900(9) 0.081(3) Uani 0.189(5) 1 d D U P A 2
C43X C 0.9949(17) 0.4981(13) 0.5552(13) 0.075(3) Uani 0.189(5) 1 d D U P A 2
H43C H 0.950802 0.478308 0.577173 0.090 Uiso 0.189(5) 1 calc R U P A 2
H43D H 1.012468 0.460561 0.528987 0.090 Uiso 0.189(5) 1 calc R U P A 2
C44X C 0.9717(15) 0.5678(14) 0.5272(12) 0.086(3) Uani 0.189(5) 1 d D U P A 2
H44C H 0.958863 0.560320 0.488484 0.103 Uiso 0.189(5) 1 calc R U P A 2
H44D H 0.927506 0.593249 0.545617 0.103 Uiso 0.189(5) 1 calc R U P A 2
C45X C 1.0448(16) 0.6032(15) 0.5348(11) 0.083(3) Uani 0.189(5) 1 d D U P A 2
H45C H 1.047823 0.651944 0.517581 0.100 Uiso 0.189(5) 1 calc R U P A 2
H45D H 1.091013 0.572805 0.524817 0.100 Uiso 0.189(5) 1 calc R U P A 2
C46X C 1.029(2) 0.6061(14) 0.5970(12) 0.079(2) Uani 0.189(5) 1 d D U P A 2
H46C H 0.972654 0.610567 0.607648 0.094 Uiso 0.189(5) 1 calc R U P A 2
H46D H 1.063687 0.639399 0.617808 0.094 Uiso 0.189(5) 1 calc R U P A 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
K1 O6 2.788(2) . ?
K1 O3 2.796(2) . ?
K1 O2 2.804(2) . ?
K1 O4 2.810(2) . ?
K1 O5 2.818(2) . ?
K1 O1 2.835(2) . ?
K1 C11 3.227(3) . ?
K1 C12 3.229(3) . ?
K1 C9 3.311(3) . ?
K1 C8 3.315(3) . ?
K1 C10 3.418(3) . ?
K1 C7 3.422(3) . ?
O1 C42 1.418(4) . ?
O1 C31 1.420(4) . ?
O2 C33 1.421(4) . ?
O2 C32 1.422(4) . ?
O3 C35 1.415(4) . ?
O3 C34 1.419(4) . ?
O4 C36 1.416(4) . ?
O4 C37 1.419(4) . ?
O5 C38 1.417(4) . ?
O5 C39 1.417(4) . ?
O6 C40 1.415(4) . ?
O6 C41 1.415(4) . ?
C1 C2 1.370(5) . ?
C1 C6 1.412(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(5) . ?
C3 C28 1.456(5) 5_666 ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.451(5) . ?
C7 C12 1.413(5) . ?
C7 C8 1.414(5) . ?
C8 C9 1.371(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.422(5) . ?
C10 C13 1.440(5) . ?
C11 C12 1.376(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.411(5) . ?
C13 C18 1.417(5) . ?
C14 C15 1.370(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(5) . ?
C16 C19 1.462(5) . ?
C17 C18 1.372(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.409(5) . ?
C19 C20 1.413(5) . ?
C20 C21 1.369(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(5) . ?
C22 C25 1.460(5) . ?
C23 C24 1.368(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.404(5) . ?
C25 C26 1.411(5) . ?
C26 C27 1.367(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.413(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(5) . ?
C29 C30 1.377(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.485(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.500(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.488(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.497(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.495(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.494(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
O7 C43 1.400(10) . ?
O7 C46 1.539(8) . ?
C43 C44 1.569(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.356(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.490(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O7X C43X 1.49(2) . ?
O7X C46X 1.62(2) . ?
C43X C44X 1.50(2) . ?
C43X H43C 0.9900 . ?
C43X H43D 0.9900 . ?
C44X C45X 1.41(2) . ?
C44X H44C 0.9900 . ?
C44X H44D 0.9900 . ?
C45X C46X 1.56(2) . ?
C45X H45C 0.9900 . ?
C45X H45D 0.9900 . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?

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
O6 K1 O3 162.12(7) . . ?
O6 K1 O2 119.32(7) . . ?
O3 K1 O2 59.57(7) . . ?
O6 K1 O4 118.76(7) . . ?
O3 K1 O4 60.01(7) . . ?
O2 K1 O4 119.52(7) . . ?
O6 K1 O5 59.18(7) . . ?
O3 K1 O5 115.70(7) . . ?
O2 K1 O5 162.24(7) . . ?
O4 K1 O5 59.64(7) . . ?
O6 K1 O1 60.14(7) . . ?
O3 K1 O1 115.14(7) . . ?
O2 K1 O1 59.21(7) . . ?
O4 K1 O1 162.89(7) . . ?
O5 K1 O1 115.68(7) . . ?
O6 K1 C11 75.61(8) . . ?
O3 K1 C11 121.66(8) . . ?
O2 K1 C11 116.70(8) . . ?
O4 K1 C11 92.48(8) . . ?
O5 K1 C11 80.71(8) . . ?
O1 K1 C11 103.18(8) . . ?
O6 K1 C12 96.69(8) . . ?
O3 K1 C12 99.26(8) . . ?
O2 K1 C12 116.59(8) . . ?
O4 K1 C12 71.05(8) . . ?
O5 K1 C12 80.59(8) . . ?
O1 K1 C12 125.69(8) . . ?
C11 K1 C12 24.62(8) . . ?
O6 K1 C9 97.03(8) . . ?
O3 K1 C9 99.43(8) . . ?
O2 K1 C9 74.04(8) . . ?
O4 K1 C9 113.76(8) . . ?
O5 K1 C9 123.36(8) . . ?
O1 K1 C9 82.84(8) . . ?
C11 K1 C9 42.67(8) . . ?
C12 K1 C9 49.65(8) . . ?
O6 K1 C8 118.41(8) . . ?
O3 K1 C8 79.14(8) . . ?
O2 K1 C8 74.05(8) . . ?
O4 K1 C8 92.58(8) . . ?
O5 K1 C8 123.11(8) . . ?
O1 K1 C8 102.76(8) . . ?
C11 K1 C8 49.62(8) . . ?
C12 K1 C8 42.57(8) . . ?
C9 K1 C8 23.88(8) . . ?
O6 K1 C10 76.01(8) . . ?
O3 K1 C10 121.49(8) . . ?
O2 K1 C10 94.71(8) . . ?
O4 K1 C10 114.14(8) . . ?
O5 K1 C10 101.58(8) . . ?
O1 K1 C10 82.65(7) . . ?
C11 K1 C10 24.49(8) . . ?
C12 K1 C10 43.09(8) . . ?
C9 K1 C10 24.12(8) . . ?
C8 K1 C10 42.40(8) . . ?
O6 K1 C7 118.57(8) . . ?
O3 K1 C7 78.72(8) . . ?
O2 K1 C7 94.73(8) . . ?
O4 K1 C7 71.30(8) . . ?
O5 K1 C7 101.13(8) . . ?
O1 K1 C7 125.20(8) . . ?
C11 K1 C7 42.99(8) . . ?
C12 K1 C7 24.32(8) . . ?
C9 K1 C7 42.47(8) . . ?
C8 K1 C7 24.17(8) . . ?
C10 K1 C7 49.87(8) . . ?
C42 O1 C31 111.2(3) . . ?
C42 O1 K1 110.4(2) . . ?
C31 O1 K1 112.1(2) . . ?
C33 O2 C32 112.2(3) . . ?
C33 O2 K1 118.16(19) . . ?
C32 O2 K1 119.6(2) . . ?
C35 O3 C34 111.6(3) . . ?
C35 O3 K1 113.54(19) . . ?
C34 O3 K1 114.4(2) . . ?
C36 O4 C37 111.1(3) . . ?
C36 O4 K1 116.09(19) . . ?
C37 O4 K1 116.4(2) . . ?
C38 O5 C39 112.7(3) . . ?
C38 O5 K1 113.91(19) . . ?
C39 O5 K1 114.2(2) . . ?
C40 O6 C41 112.3(3) . . ?
C40 O6 K1 118.6(2) . . ?
C41 O6 K1 118.2(2) . . ?
C2 C1 C6 122.1(3) . . ?
C2 C1 H1 119.0 . . ?
C6 C1 H1 119.0 . . ?
C1 C2 C3 121.8(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 115.2(3) . . ?
C4 C3 C28 121.4(3) . 5_666 ?
C2 C3 C28 122.1(3) . 5_666 ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 115.0(3) . . ?
C5 C6 C7 121.7(3) . . ?
C1 C6 C7 122.4(3) . . ?
C12 C7 C8 114.4(3) . . ?
C12 C7 C6 122.7(3) . . ?
C8 C7 C6 122.0(3) . . ?
C12 C7 K1 70.16(18) . . ?
C8 C7 K1 73.66(18) . . ?
C6 C7 K1 134.2(2) . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 K1 77.9(2) . . ?
C7 C8 K1 82.17(19) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
K1 C8 H8 111.0 . . ?
C8 C9 C10 122.4(3) . . ?
C8 C9 K1 78.2(2) . . ?
C10 C9 K1 82.18(19) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
K1 C9 H9 110.7 . . ?
C9 C10 C11 114.4(3) . . ?
C9 C10 C13 122.0(3) . . ?
C11 C10 C13 122.5(3) . . ?
C9 C10 K1 73.70(18) . . ?
C11 C10 K1 70.20(18) . . ?
C13 C10 K1 134.8(2) . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 K1 77.77(19) . . ?
C10 C11 K1 85.31(19) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
K1 C11 H11 107.6 . . ?
C11 C12 C7 122.2(3) . . ?
C11 C12 K1 77.61(19) . . ?
C7 C12 K1 85.53(19) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
K1 C12 H12 107.6 . . ?
C14 C13 C18 114.3(3) . . ?
C14 C13 C10 121.9(3) . . ?
C18 C13 C10 122.7(3) . . ?
C15 C14 C13 122.5(3) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 114.9(3) . . ?
C17 C16 C19 122.4(3) . . ?
C15 C16 C19 121.5(3) . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 122.6(3) . . ?
C17 C18 H18 118.7 . . ?
C13 C18 H18 118.7 . . ?
C24 C19 C20 115.3(3) . . ?
C24 C19 C16 122.3(3) . . ?
C20 C19 C16 121.5(3) . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 122.4(3) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 115.3(3) . . ?
C21 C22 C25 121.6(3) . . ?
C23 C22 C25 122.2(3) . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C19 122.1(3) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
C30 C25 C26 115.5(3) . . ?
C30 C25 C22 121.3(3) . . ?
C26 C25 C22 122.4(3) . . ?
C27 C26 C25 121.9(3) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 122.1(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 115.1(3) . . ?
C29 C28 C3 121.9(3) . 5_666 ?
C27 C28 C3 122.2(3) . 5_666 ?
C30 C29 C28 122.1(3) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C25 121.9(3) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
O1 C31 C32 110.3(3) . . ?
O1 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
O1 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O2 C32 C31 108.9(3) . . ?
O2 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
O2 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O2 C33 C34 108.9(3) . . ?
O2 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O2 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O3 C34 C33 109.1(3) . . ?
O3 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
O3 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
O3 C35 C36 108.6(3) . . ?
O3 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
O3 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
O4 C36 C35 109.8(3) . . ?
O4 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
O4 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O4 C37 C38 108.9(3) . . ?
O4 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
O4 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O5 C38 C37 108.0(3) . . ?
O5 C38 H38A 110.1 . . ?
C37 C38 H38A 110.1 . . ?
O5 C38 H38B 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
O5 C39 C40 108.3(3) . . ?
O5 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O5 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
O6 C40 C39 108.9(3) . . ?
O6 C40 H40A 109.9 . . ?
C39 C40 H40A 109.9 . . ?
O6 C40 H40B 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O6 C41 C42 109.5(3) . . ?
O6 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O6 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
O1 C42 C41 109.7(3) . . ?
O1 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
O1 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C43 O7 C46 106.4(6) . . ?
O7 C43 C44 100.0(7) . . ?
O7 C43 H43A 111.8 . . ?
C44 C43 H43A 111.8 . . ?
O7 C43 H43B 111.8 . . ?
C44 C43 H43B 111.8 . . ?
H43A C43 H43B 109.5 . . ?
C45 C44 C43 104.5(7) . . ?
C45 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
C45 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
C44 C45 C46 106.3(5) . . ?
C44 C45 H45A 110.5 . . ?
C46 C45 H45A 110.5 . . ?
C44 C45 H45B 110.5 . . ?
C46 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C45 C46 O7 103.8(5) . . ?
C45 C46 H46A 111.0 . . ?
O7 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
O7 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
C43X O7X C46X 95.5(16) . . ?
O7X C43X C44X 101.6(16) . . ?
O7X C43X H43C 111.5 . . ?
C44X C43X H43C 111.5 . . ?
O7X C43X H43D 111.5 . . ?
C44X C43X H43D 111.5 . . ?
H43C C43X H43D 109.3 . . ?
C45X C44X C43X 95.7(17) . . ?
C45X C44X H44C 112.6 . . ?
C43X C44X H44C 112.6 . . ?
C45X C44X H44D 112.6 . . ?
C43X C44X H44D 112.6 . . ?
H44C C44X H44D 110.1 . . ?
C44X C45X C46X 89.8(18) . . ?
C44X C45X H45C 113.7 . . ?
C46X C45X H45C 113.7 . . ?
C44X C45X H45D 113.7 . . ?
C46X C45X H45D 113.7 . . ?
H45C C45X H45D 110.9 . . ?
C45X C46X O7X 78.7(15) . . ?
C45X C46X H46C 115.5 . . ?
O7X C46X H46C 115.5 . . ?
C45X C46X H46D 115.5 . . ?
O7X C46X H46D 115.5 . . ?
H46C C46X H46D 112.5 . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.068

