# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kcco_022422_autored
_database_code_depnum_ccdc_archive 'CCDC 2215209'
loop_
_audit_author_name
_audit_author_address
'Smaranda Marinescu'
;University of Southern California
United States of America
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H43 Co P3 S2, C20 H40 K O8, 1[C5H12]'
_chemical_formula_sum            'C67 H83 Co K O8 P3 S2'
_chemical_formula_weight         1266.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         CoS2P3KC67H83O8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables 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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.11250(10)
_cell_length_b                   18.5920(2)
_cell_length_c                   36.9620(5)
_cell_angle_alpha                90
_cell_angle_beta                 89.7350(10)
_cell_angle_gamma                90
_cell_volume                     6949.21(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28112
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2470
_cell_measurement_theta_min      2.5180
_shelx_estimated_absorpt_T_max   0.481
_shelx_estimated_absorpt_T_min   0.201
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2668
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -1 0.1958
0 2 -2 0.1787
0 1 -1 0.1823
0 -1 1 0.1775
0 1 -2 0.1772
0 1 -2 0.1567
0 -1 2 0.1936
0 1 -1 0.2024
0 -1 2 0.1676
0 1 -2 0.1676
0 -1 2 0.2259
0 1 -2 0.1755
0 0 -1 0.2530
0 0 -1 0.1795
0 0 2 0.1057
0 0 -2 0.1031
0 0 -1 0.0697
0 0 1 0.1567
0 0 -2 0.0888
0 0 2 0.1927
0 0 0 0.2607
0 1 2 0.1526
0 -1 -2 0.1547
0 -1 -1 0.2247
0 -1 -1 0.2235
0 1 1 0.2029
0 1 1 0.2188
0 -1 -1 0.1646
0 -1 1 0.1940

_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.209
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.4016 1.9980 -0.9978 -0.0258 0.1584 0.0843
0.1978 1.9983 -1.9990 -0.0393 0.1833 -0.0122
0.1989 0.9993 -0.9999 -0.0154 0.0942 -0.0205
0.2010 -0.9986 0.9981 0.0325 -0.0841 -0.0371
0.3984 0.9989 -1.9993 -0.0460 0.1090 -0.0594
0.1985 0.9986 -1.9984 -0.0545 0.1040 -0.0306
-0.1985 -0.9986 1.9984 0.0545 -0.1040 0.0306
-0.4009 0.9982 -0.9973 -0.0411 0.0791 0.0659
0.2013 -0.9979 1.9967 0.0717 -0.0939 -0.0269
-0.2013 0.9979 -1.9967 -0.0717 0.0939 0.0269
0.4013 -0.9975 1.9958 0.0802 -0.0889 -0.0557
-0.4013 0.9975 -1.9958 -0.0802 0.0889 0.0557
0.3995 -0.0000 -1.0003 -0.0220 0.0199 -0.0677
0.1996 -0.0004 -0.9994 -0.0306 0.0148 -0.0389
-0.1992 0.0011 1.9979 0.0698 -0.0247 0.0490
0.1992 -0.0011 -1.9979 -0.0698 0.0247 -0.0490
-0.0004 -0.0007 -0.9985 -0.0392 0.0098 -0.0101
0.0004 0.0007 0.9985 0.0392 -0.0098 0.0101
-0.2007 -0.0018 -1.9961 -0.0869 0.0146 0.0085
0.2007 0.0018 1.9961 0.0869 -0.0146 -0.0085
-0.1999 -0.0004 0.0009 -0.0086 -0.0050 0.0288
0.0000 1.0012 1.9965 0.0936 0.0597 0.0387
0.1999 -1.0008 -1.9974 -0.0850 -0.0547 -0.0674
-0.3995 -1.0012 -0.9962 -0.0715 -0.0795 0.0290
-0.1996 -1.0008 -0.9971 -0.0630 -0.0745 0.0002
0.1996 1.0008 0.9971 0.0630 0.0745 -0.0002
0.3995 1.0012 0.9962 0.0715 0.0795 -0.0290
0.2003 -1.0001 -0.9988 -0.0458 -0.0645 -0.0573
-0.3988 -0.9997 1.0008 0.0068 -0.0992 0.0493

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            63432
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.492
_diffrn_reflns_theta_min         2.660
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  -1.00   0.50    5.00    --  -50.18 109.00 -52.00  162
  2  ω     22.00  87.00   0.50    5.00    --   50.18-109.00-148.00  130
  3  ω   -161.00 -82.00   0.50   10.00    --  -90.00-109.00-148.00  158
  4  ω    -82.00 -18.00   0.50   10.00    --  -90.00 109.00 -52.00  128
  5  ω     32.00 107.00   0.50   10.00    --  104.18-109.00-148.00  150
  6  ω    104.00 176.00   0.50   10.00    --  104.18 109.00 -52.00  144
  7  ω   -122.00 -82.00   0.50    5.00    --  -50.18 -57.00-120.00   80
  8  ω   -122.00 -82.00   0.50    5.00    --  -50.18 -57.00   0.00   80
  9  ω   -122.00 -82.00   0.50    5.00    --  -50.18 -57.00 -60.00   80
 10  ω   -122.00 -82.00   0.50    5.00    --  -50.18 -57.00 150.00   80
 11  ω   -122.00 -82.00   0.50    5.00    --  -50.18 -57.00-150.00   80
 12  ω   -122.00 -82.00   0.50    5.00    --  -50.18 -57.00 -90.00   80
 13  ω   -122.00 -87.00   0.50    5.00    --  -50.18-125.00  90.00   70
 14  ω   -161.00 -99.00   0.50   10.00    --  -90.00 -99.00-120.00  124
 15  ω   -161.00 -82.00   0.50   10.00    --  -90.00 -57.00-120.00  158
 16  ω    -84.00 -30.00   0.50   10.00    --  -90.00 125.00-180.00  108
 17  ω    -65.00 -21.00   0.50   10.00    --  -90.00  57.00 -30.00   88
 18  ω    -55.00 -29.00   0.50   10.00    --  -90.00  57.00 -60.00   52
 19  ω    -64.00 -31.00   0.50   10.00    --  -90.00  57.00  90.00   66
 20  ω   -161.00-101.00   0.50   10.00    --  -90.00 -77.00 -90.00  120
 21  ω     33.00  67.00   0.50   10.00    --  104.18 -57.00 -90.00   68
 22  ω     33.00  65.00   0.50   10.00    --  104.18 -57.00  60.00   64
 23  ω     76.00 103.00   0.50   10.00    --  104.18-125.00 -30.00   54
 24  ω     45.00 102.00   0.50   10.00    --  104.18 -99.00 -90.00  114
 25  ω    102.00 175.00   0.50   10.00    --  104.18  77.00-180.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0429739000
_diffrn_orient_matrix_UB_12      0.0152931000
_diffrn_orient_matrix_UB_13      0.0391973000
_diffrn_orient_matrix_UB_21      0.0249236000
_diffrn_orient_matrix_UB_22      0.0793565000
_diffrn_orient_matrix_UB_23      -0.0099049000
_diffrn_orient_matrix_UB_31      -0.1439588000
_diffrn_orient_matrix_UB_32      0.0183227000
_diffrn_orient_matrix_UB_33      0.0101778000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11258
_reflns_number_total             13663
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         13663
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      0.867
_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)+(0.1741P)²+3.1085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C59') \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
3. Others
 Sof(O7')=Sof(C61')=Sof(H61C)=Sof(H61D)=Sof(C60')=Sof(H60C)=Sof(H60D)=
 Sof(C62')=Sof(H62C)=Sof(H62D)=Sof(C59')=Sof(H59C)=Sof(H59D)=1-FVAR(1)
 Sof(O7)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=Sof(C62)=Sof(H62A)=Sof(H62B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C22(H22A,H22B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
  C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C017(H01A,
 H01B), C60(H60A,H60B), C61(H61A,H61B), C59(H59A,H59B), C62(H62A,H62B),
 C61'(H61C,H61D), C60'(H60C,H60D), C62'(H62C,H62D), C59'(H59C,H59D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C3(H3), C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K002 K 0.92443(6) 0.64044(3) 0.28282(2) 0.02942(16) Uani 1 1 d . . . . .
S2 S 0.57314(7) 0.31698(4) 0.32295(2) 0.02661(17) Uani 1 1 d . . . . .
P2 P 0.58572(7) 0.24750(4) 0.39873(2) 0.02642(17) Uani 1 1 d . . . . .
O2 O 0.8226(2) 0.53404(12) 0.32738(7) 0.0392(5) Uani 1 1 d . . . . .
C2 C 0.2902(3) 0.44511(16) 0.28159(8) 0.0286(6) Uani 1 1 d . . . . .
H2 H 0.212781 0.468782 0.290096 0.034 Uiso 1 1 calc R U . . .
C8 C 0.1854(3) 0.37961(19) 0.43544(9) 0.0339(7) Uani 1 1 d . . . . .
H8 H 0.200348 0.331481 0.427816 0.041 Uiso 1 1 calc R U . . .
C9 C 0.0582(3) 0.4013(2) 0.44486(10) 0.0412(8) Uani 1 1 d . . . . .
H9 H -0.012844 0.367911 0.444080 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0355(3) 0.4715(2) 0.45533(9) 0.0392(8) Uani 1 1 d . . . . .
H10 H -0.051436 0.486724 0.461456 0.047 Uiso 1 1 calc R U . . .
Co1 Co 0.48511(4) 0.33622(3) 0.37625(2) 0.02359(14) Uani 1 1 d . . . . .
S1 S 0.32626(6) 0.39886(4) 0.35181(2) 0.02602(17) Uani 1 1 d . . . . .
P1 P 0.45707(7) 0.39091(4) 0.42553(2) 0.02446(17) Uani 1 1 d . . . . .
O1 O 1.0851(2) 0.56879(13) 0.33205(6) 0.0359(5) Uani 1 1 d . . . . .
C1 C 0.3662(3) 0.40452(15) 0.30578(8) 0.0260(6) Uani 1 1 d . . . . .
C11 C 0.1392(3) 0.5192(2) 0.45686(10) 0.0405(8) Uani 1 1 d . . . . .
H11 H 0.123276 0.567285 0.464475 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2664(3) 0.49852(18) 0.44748(9) 0.0342(7) Uani 1 1 d . . . . .
H12 H 0.336627 0.532447 0.448150 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5536(3) 0.47542(17) 0.42768(8) 0.0275(6) Uani 1 1 d . . . . .
C14 C 0.5491(4) 0.5203(2) 0.39772(10) 0.0424(8) Uani 1 1 d . . . . .
H14 H 0.503242 0.505329 0.376665 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6111(5) 0.5870(2) 0.39819(11) 0.0541(10) Uani 1 1 d . . . . .
H15 H 0.604575 0.617957 0.377833 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6823(4) 0.6085(2) 0.42822(10) 0.0437(8) Uani 1 1 d . . . . .
H16 H 0.725456 0.653884 0.428304 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6906(3) 0.56429(17) 0.45787(9) 0.0320(7) Uani 1 1 d . . . . .
H17 H 0.740819 0.578602 0.478299 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6250(3) 0.49828(16) 0.45791(8) 0.0290(6) Uani 1 1 d . . . . .
H18 H 0.628890 0.468438 0.478744 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4855(3) 0.34721(17) 0.46968(8) 0.0320(7) Uani 1 1 d . . . . .
H19A H 0.502178 0.385835 0.487529 0.038 Uiso 1 1 calc R U . . .
H19B H 0.401813 0.323530 0.476909 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5951(3) 0.29214(18) 0.47374(8) 0.0319(7) Uani 1 1 d . . . . .
C21 C 0.7309(3) 0.32712(17) 0.46628(9) 0.0323(7) Uani 1 1 d . . . . .
H21A H 0.799230 0.289749 0.465424 0.048 Uiso 1 1 calc R U . . .
H21B H 0.751346 0.361355 0.485626 0.048 Uiso 1 1 calc R U . . .
H21C H 0.728513 0.352473 0.443045 0.048 Uiso 1 1 calc R U . . .
C22 C 0.5848(4) 0.26510(19) 0.51352(9) 0.0378(7) Uani 1 1 d . . . . .
H22A H 0.490234 0.255498 0.518676 0.045 Uiso 1 1 calc R U . . .
H22B H 0.611966 0.305220 0.529448 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5254(3) 0.16095(17) 0.38050(9) 0.0322(7) Uani 1 1 d . . . . .
C24 C 0.4134(4) 0.1276(2) 0.39455(11) 0.0453(8) Uani 1 1 d . . . . .
H24 H 0.367300 0.149091 0.414216 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3681(4) 0.0630(2) 0.38012(13) 0.0540(10) Uani 1 1 d . . . . .
H25 H 0.292685 0.040215 0.390388 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4322(4) 0.0318(2) 0.35096(12) 0.0534(10) Uani 1 1 d . . . . .
H26 H 0.401139 -0.012281 0.341200 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5412(4) 0.0652(2) 0.33616(11) 0.0483(9) Uani 1 1 d . . . . .
H27 H 0.585241 0.044290 0.315994 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5868(4) 0.12937(19) 0.35067(10) 0.0381(7) Uani 1 1 d . . . . .
H28 H 0.661483 0.152225 0.340045 0.046 Uiso 1 1 calc R U . . .
C29 C 0.7663(3) 0.23453(17) 0.39223(8) 0.0313(6) Uani 1 1 d . . . . .
C30 C 0.8310(4) 0.17128(19) 0.40230(10) 0.0393(8) Uani 1 1 d . . . . .
H30 H 0.781388 0.131781 0.411391 0.047 Uiso 1 1 calc R U . . .
C31 C 0.9666(4) 0.1659(2) 0.39912(11) 0.0471(9) Uani 1 1 d . . . . .
H31 H 1.009313 0.122567 0.406122 0.056 Uiso 1 1 calc R U . . .
C32 C 1.0413(3) 0.2222(2) 0.38595(10) 0.0465(9) Uani 1 1 d . . . . .
H32 H 1.134663 0.217909 0.384117 0.056 Uiso 1 1 calc R U . . .
C33 C 0.9793(3) 0.2848(2) 0.37547(9) 0.0412(8) Uani 1 1 d . . . . .
H33 H 1.029909 0.323807 0.366296 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8422(3) 0.29075(19) 0.37833(8) 0.0323(7) Uani 1 1 d . . . . .
H34 H 0.800023 0.333756 0.370692 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6521(4) 0.1882(2) 0.57640(11) 0.0524(10) Uani 1 1 d . . . . .
C36 C 0.7370(6) 0.1472(4) 0.59778(16) 0.0842(18) Uani 1 1 d . . . . .
H36 H 0.804650 0.119562 0.586541 0.101 Uiso 1 1 calc R U . . .
C37 C 0.7245(7) 0.1462(4) 0.63395(17) 0.091(2) Uani 1 1 d . . . . .
H37 H 0.785175 0.118800 0.647872 0.110 Uiso 1 1 calc R U . . .
C38 C 0.6259(7) 0.1839(3) 0.65128(13) 0.0794(18) Uani 1 1 d . . . . .
H38 H 0.617402 0.181659 0.676859 0.095 Uiso 1 1 calc R U . . .
C39 C 0.5411(7) 0.2241(3) 0.63161(14) 0.0818(16) Uani 1 1 d . . . . .
H39 H 0.473651 0.251132 0.643348 0.098 Uiso 1 1 calc R U . . .
C40 C 0.5532(5) 0.2258(3) 0.59376(12) 0.0691(13) Uani 1 1 d . . . . .
H40 H 0.492303 0.253276 0.579958 0.083 Uiso 1 1 calc R U . . .
C41 C 0.8514(4) 0.2166(2) 0.52534(11) 0.0468(9) Uani 1 1 d . . . . .
C42 C 0.8983(4) 0.2739(2) 0.54624(12) 0.0522(9) Uani 1 1 d . . . . .
H42 H 0.841553 0.296379 0.563392 0.063 Uiso 1 1 calc R U . . .
C43 C 1.0256(4) 0.2978(3) 0.54209(13) 0.0558(10) Uani 1 1 d . . . . .
H43 H 1.055887 0.337244 0.556166 0.067 Uiso 1 1 calc R U . . .
C44 C 1.1107(4) 0.2653(3) 0.51763(14) 0.0627(12) Uani 1 1 d . . . . .
H44 H 1.198770 0.282255 0.514887 0.075 Uiso 1 1 calc R U . . .
C45 C 1.0667(5) 0.2083(3) 0.49739(14) 0.0649(12) Uani 1 1 d . . . . .
H45 H 1.124570 0.185656 0.480583 0.078 Uiso 1 1 calc R U . . .
C46 C 0.9384(4) 0.1838(3) 0.50138(13) 0.0588(11) Uani 1 1 d . . . . .
H46 H 0.909392 0.143824 0.487500 0.071 Uiso 1 1 calc R U . . .
C47 C 1.0207(4) 0.5326(2) 0.36148(10) 0.0414(8) Uani 1 1 d . . . . .
H47A H 0.984675 0.568124 0.378863 0.050 Uiso 1 1 calc R U . . .
H47B H 1.084544 0.501523 0.374360 0.050 Uiso 1 1 calc R U . . .
C48 C 0.9122(4) 0.4884(2) 0.34646(11) 0.0455(9) Uani 1 1 d . . . . .
H48A H 0.948907 0.451664 0.329825 0.055 Uiso 1 1 calc R U . . .
H48B H 0.864924 0.463343 0.366296 0.055 Uiso 1 1 calc R U . . .
C49 C 0.7142(3) 0.4949(2) 0.31276(11) 0.0452(9) Uani 1 1 d . . . . .
H49A H 0.671509 0.465841 0.331990 0.054 Uiso 1 1 calc R U . . .
H49B H 0.746020 0.461818 0.293611 0.054 Uiso 1 1 calc R U . . .
C50 C 0.6167(3) 0.5468(2) 0.29730(11) 0.0448(9) Uani 1 1 d . . . . .
H50A H 0.537418 0.520541 0.288897 0.054 Uiso 1 1 calc R U . . .
H50B H 0.588676 0.581444 0.316181 0.054 Uiso 1 1 calc R U . . .
C51 C 0.5883(3) 0.6366(2) 0.25345(11) 0.0445(9) Uani 1 1 d . . . . .
H51A H 0.566894 0.672680 0.272287 0.053 Uiso 1 1 calc R U . . .
H51B H 0.504977 0.613155 0.245929 0.053 Uiso 1 1 calc R U . . .
C52 C 0.6511(4) 0.6732(2) 0.22154(11) 0.0452(9) Uani 1 1 d . . . . .
H52A H 0.678745 0.637031 0.203352 0.054 Uiso 1 1 calc R U . . .
H52B H 0.587129 0.706359 0.210098 0.054 Uiso 1 1 calc R U . . .
C53 C 0.8299(4) 0.7471(2) 0.20453(10) 0.0441(9) Uani 1 1 d . . . . .
H53A H 0.768260 0.779525 0.191677 0.053 Uiso 1 1 calc R U . . .
H53B H 0.863377 0.710899 0.187119 0.053 Uiso 1 1 calc R U . . .
C54 C 0.9423(4) 0.78927(18) 0.21983(10) 0.0427(8) Uani 1 1 d . . . . .
H54A H 0.988241 0.816002 0.200312 0.051 Uiso 1 1 calc R U . . .
H54B H 0.909000 0.824377 0.237828 0.051 Uiso 1 1 calc R U . . .
C55 C 1.1545(4) 0.77166(19) 0.24593(11) 0.0443(9) Uani 1 1 d . . . . .
H55A H 1.141117 0.810031 0.264156 0.053 Uiso 1 1 calc R U . . .
H55B H 1.196621 0.793178 0.224262 0.053 Uiso 1 1 calc R U . . .
C56 C 1.2400(3) 0.71401(19) 0.26092(11) 0.0434(8) Uani 1 1 d . . . . .
H56A H 1.245806 0.673639 0.243521 0.052 Uiso 1 1 calc R U . . .
H56B H 1.330380 0.732931 0.264810 0.052 Uiso 1 1 calc R U . . .
C57 C 1.2687(3) 0.6354(2) 0.31015(12) 0.0463(9) Uani 1 1 d . . . . .
H57A H 1.354741 0.656856 0.316928 0.056 Uiso 1 1 calc R U . . .
H57B H 1.285548 0.596580 0.292405 0.056 Uiso 1 1 calc R U . . .
C58 C 1.2022(3) 0.6051(2) 0.34305(11) 0.0466(9) Uani 1 1 d . . . . .
H58A H 1.262246 0.571037 0.355417 0.056 Uiso 1 1 calc R U . . .
H58B H 1.179715 0.644232 0.360149 0.056 Uiso 1 1 calc R U . . .
C63 C 1.0537(4) 0.5675(2) 0.19280(10) 0.0435(8) Uani 1 1 d . . . . .
H63A H 1.134742 0.544822 0.182923 0.052 Uiso 1 1 calc R U . . .
H63B H 1.057133 0.619754 0.187803 0.052 Uiso 1 1 calc R U . . .
C64 C 0.9315(4) 0.5343(2) 0.17593(12) 0.0532(10) Uani 1 1 d . . . . .
H64A H 0.955230 0.505153 0.154461 0.064 Uiso 1 1 calc R U . . .
H64B H 0.867759 0.571992 0.168638 0.064 Uiso 1 1 calc R U . . .
C65 C 0.8729(4) 0.4863(2) 0.20646(12) 0.0532(10) Uani 1 1 d . . . . .
H65A H 0.789975 0.507086 0.216215 0.064 Uiso 1 1 calc R U . . .
H65B H 0.855201 0.437045 0.197587 0.064 Uiso 1 1 calc R U . . .
C66 C 0.9797(4) 0.4863(2) 0.23449(11) 0.0437(8) Uani 1 1 d . . . . .
H66A H 0.941539 0.480491 0.259032 0.052 Uiso 1 1 calc R U . . .
H66B H 1.043309 0.446749 0.230011 0.052 Uiso 1 1 calc R U . . .
C017 C 0.5724(3) 0.22834(17) 0.44775(8) 0.0321(6) Uani 1 1 d . . . . .
H01A H 0.483097 0.208601 0.452593 0.039 Uiso 1 1 calc R U . . .
H01B H 0.637056 0.190231 0.453722 0.039 Uiso 1 1 calc R U . . .
P3 P 0.67911(10) 0.18471(5) 0.52728(3) 0.0446(2) Uani 1 1 d . . . . .
O3 O 0.6756(2) 0.58455(13) 0.26770(7) 0.0373(5) Uani 1 1 d . . . . .
C3 C 0.3258(3) 0.45126(17) 0.24568(9) 0.0324(7) Uani 1 1 d . . . . .
H3 H 0.274643 0.480201 0.229843 0.039 Uiso 1 1 calc R U . . .
O4 O 0.7627(2) 0.71204(13) 0.23402(6) 0.0385(5) Uani 1 1 d . . . . .
C4 C 0.4368(3) 0.41503(18) 0.23257(9) 0.0340(7) Uani 1 1 d . . . . .
H4 H 0.461533 0.419269 0.207830 0.041 Uiso 1 1 calc R U . . .
O5 O 1.0312(2) 0.74039(12) 0.23658(7) 0.0384(5) Uani 1 1 d . . . . .
C5 C 0.5108(3) 0.37296(18) 0.25570(9) 0.0317(7) Uani 1 1 d . . . . .
H5 H 0.585454 0.347708 0.246556 0.038 Uiso 1 1 calc R U . . .
O6 O 1.1865(2) 0.68900(13) 0.29436(7) 0.0387(5) Uani 1 1 d . . . . .
C6 C 0.4775(3) 0.36683(16) 0.29260(8) 0.0263(6) Uani 1 1 d . . . . .
O7 O 0.7690(8) 0.7264(5) 0.3291(2) 0.0451(18) Uani 0.510(11) 1 d . . P A 1
C60 C 0.9492(12) 0.7823(7) 0.3576(4) 0.064(3) Uani 0.510(11) 1 d . . P A 1
H60A H 0.966202 0.810936 0.379623 0.077 Uiso 0.510(11) 1 calc R U P A 1
H60B H 1.030687 0.755649 0.351061 0.077 Uiso 0.510(11) 1 calc R U P A 1
C61 C 0.9083(13) 0.8288(8) 0.3278(4) 0.064(3) Uani 0.510(11) 1 d . . P A 1
H61A H 0.968788 0.823885 0.306846 0.077 Uiso 0.510(11) 1 calc R U P A 1
H61B H 0.905927 0.879795 0.335484 0.077 Uiso 0.510(11) 1 calc R U P A 1
C59 C 0.7651(12) 0.8008(10) 0.3183(5) 0.045(3) Uani 0.510(11) 1 d . . P A 1
H59A H 0.696600 0.827503 0.331997 0.054 Uiso 0.510(11) 1 calc R U P A 1
H59B H 0.747322 0.805421 0.292086 0.054 Uiso 0.510(11) 1 calc R U P A 1
C62 C 0.8341(10) 0.7302(6) 0.3638(3) 0.046(2) Uani 0.510(11) 1 d . . P A 1
H62A H 0.866757 0.682207 0.371223 0.055 Uiso 0.510(11) 1 calc R U P A 1
H62B H 0.773114 0.748625 0.382656 0.055 Uiso 0.510(11) 1 calc R U P A 1
O7' O 0.8320(15) 0.7405(6) 0.3322(3) 0.080(4) Uani 0.490(11) 1 d . . P A 2
C61' C 0.817(2) 0.8584(8) 0.3514(4) 0.121(7) Uani 0.490(11) 1 d . . P A 2
H61C H 0.724626 0.873832 0.355656 0.146 Uiso 0.490(11) 1 calc R U P A 2
H61D H 0.872736 0.901752 0.348245 0.146 Uiso 0.490(11) 1 calc R U P A 2
C60' C 0.8650(17) 0.8147(8) 0.3822(4) 0.104(5) Uani 0.490(11) 1 d . . P A 2
H60C H 0.793513 0.805655 0.400042 0.125 Uiso 0.490(11) 1 calc R U P A 2
H60D H 0.940033 0.838437 0.394554 0.125 Uiso 0.490(11) 1 calc R U P A 2
C62' C 0.9088(19) 0.7449(11) 0.3636(4) 0.088(6) Uani 0.490(11) 1 d . . P A 2
H62C H 1.004083 0.746782 0.357369 0.105 Uiso 0.490(11) 1 calc R U P A 2
H62D H 0.892657 0.702956 0.379464 0.105 Uiso 0.490(11) 1 calc R U P A 2
C59' C 0.825(2) 0.8126(12) 0.3189(5) 0.096(9) Uani 0.490(11) 1 d . U P A 2
H59C H 0.745959 0.819208 0.303602 0.115 Uiso 0.490(11) 1 calc R U P A 2
H59D H 0.904807 0.824464 0.304468 0.115 Uiso 0.490(11) 1 calc R U P A 2
C7 C 0.2912(3) 0.42737(17) 0.43701(8) 0.0276(6) Uani 1 1 d . . . . .
O8 O 1.0429(2) 0.55457(13) 0.23089(7) 0.0415(5) Uani 1 1 d . . . . .


_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
K002 O2 2.769(2) . ?
K002 O1 2.784(2) . ?
K002 C66 3.422(4) . ?
K002 O3 2.782(2) . ?
K002 O4 2.780(2) . ?
K002 O5 2.743(2) . ?
K002 O6 2.834(2) . ?
K002 O7 2.815(10) . ?
K002 O7' 2.766(11) . ?
K002 O8 2.765(3) . ?
S2 Co1 2.1877(8) . ?
S2 C6 1.750(3) . ?
P2 Co1 2.1104(9) . ?
P2 C23 1.849(3) . ?
P2 C29 1.856(3) . ?
P2 C017 1.851(3) . ?
O2 C48 1.430(4) . ?
O2 C49 1.425(4) . ?
C2 C1 1.402(4) . ?
C2 C3 1.379(4) . ?
C8 C9 1.391(5) . ?
C8 C7 1.391(4) . ?
C9 C10 1.379(5) . ?
C10 C11 1.376(5) . ?
Co1 S1 2.1832(8) . ?
Co1 P1 2.1041(9) . ?
S1 C1 1.750(3) . ?
P1 C13 1.852(3) . ?
P1 C19 1.847(3) . ?
P1 C7 1.857(3) . ?
O1 C47 1.434(4) . ?
O1 C58 1.424(4) . ?
C1 C6 1.411(4) . ?
C11 C12 1.386(5) . ?
C12 C7 1.400(4) . ?
C13 C14 1.388(5) . ?
C13 C18 1.399(4) . ?
C14 C15 1.389(5) . ?
C15 C16 1.385(5) . ?
C16 C17 1.373(5) . ?
C17 C18 1.395(4) . ?
C19 C20 1.517(5) . ?
C20 C21 1.544(4) . ?
C20 C22 1.557(4) . ?
C20 C017 1.544(4) . ?
C22 P3 1.846(4) . ?
C23 C24 1.389(5) . ?
C23 C28 1.393(5) . ?
C24 C25 1.392(5) . ?
C25 C26 1.382(6) . ?
C26 C27 1.376(6) . ?
C27 C28 1.388(5) . ?
C29 C30 1.397(5) . ?
C29 C34 1.394(5) . ?
C30 C31 1.379(5) . ?
C31 C32 1.378(6) . ?
C32 C33 1.378(6) . ?
C33 C34 1.394(4) . ?
C35 C36 1.396(7) . ?
C35 C40 1.376(7) . ?
C35 P3 1.836(4) . ?
C36 C37 1.342(8) . ?
C37 C38 1.375(10) . ?
C38 C39 1.353(8) . ?
C39 C40 1.404(7) . ?
C41 C42 1.401(6) . ?
C41 C46 1.387(6) . ?
C41 P3 1.842(4) . ?
C42 C43 1.370(6) . ?
C43 C44 1.384(7) . ?
C44 C45 1.372(7) . ?
C45 C46 1.382(7) . ?
C47 C48 1.480(5) . ?
C49 C50 1.496(5) . ?
C50 O3 1.427(4) . ?
C51 C52 1.500(6) . ?
C51 O3 1.413(4) . ?
C52 O4 1.419(4) . ?
C53 C54 1.495(6) . ?
C53 O4 1.438(4) . ?
C54 O5 1.422(4) . ?
C55 C56 1.486(5) . ?
C55 O5 1.420(4) . ?
C56 O6 1.425(4) . ?
C57 C58 1.498(6) . ?
C57 O6 1.424(4) . ?
C63 C64 1.517(6) . ?
C63 O8 1.432(4) . ?
C64 C65 1.554(6) . ?
C65 C66 1.500(5) . ?
C66 O8 1.428(4) . ?
C3 C4 1.394(5) . ?
C4 C5 1.381(4) . ?
C5 C6 1.408(4) . ?
O7 C59 1.44(2) . ?
O7 C62 1.446(13) . ?
C60 C61 1.460(19) . ?
C60 C62 1.531(14) . ?
C61 C59 1.580(16) . ?
O7' C62' 1.401(19) . ?
O7' C59' 1.43(2) . ?
C61' C60' 1.48(2) . ?
C61' C59' 1.47(3) . ?
C60' C62' 1.53(2) . ?

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
O2 K002 O1 59.08(7) . . ?
O2 K002 C66 76.79(9) . . ?
O2 K002 O3 61.22(7) . . ?
O2 K002 O4 120.65(7) . . ?
O2 K002 O6 118.90(7) . . ?
O2 K002 O7 80.77(18) . . ?
O1 K002 C66 81.14(8) . . ?
O1 K002 O6 60.33(7) . . ?
O1 K002 O7 101.57(18) . . ?
O3 K002 O1 118.94(7) . . ?
O3 K002 C66 74.22(8) . . ?
O3 K002 O6 175.39(8) . . ?
O3 K002 O7 80.29(16) . . ?
O4 K002 O1 179.62(7) . . ?
O4 K002 C66 99.06(8) . . ?
O4 K002 O3 60.85(7) . . ?
O4 K002 O6 119.90(7) . . ?
O4 K002 O7 78.10(18) . . ?
O5 K002 O2 177.05(8) . . ?
O5 K002 O1 120.14(7) . . ?
O5 K002 C66 100.33(9) . . ?
O5 K002 O3 118.80(7) . . ?
O5 K002 O4 60.16(7) . . ?
O5 K002 O6 60.81(7) . . ?
O5 K002 O7 102.17(18) . . ?
O5 K002 O7' 95.0(3) . . ?
O5 K002 O8 77.91(8) . . ?
O6 K002 C66 101.23(8) . . ?
O7 K002 C66 151.91(17) . . ?
O7 K002 O6 104.32(16) . . ?
O7' K002 O2 87.9(3) . . ?
O7' K002 O1 95.0(2) . . ?
O7' K002 C66 164.1(3) . . ?
O7' K002 O3 94.6(3) . . ?
O7' K002 O4 84.7(2) . . ?
O7' K002 O6 90.0(3) . . ?
O8 K002 O2 99.15(8) . . ?
O8 K002 O1 85.70(7) . . ?
O8 K002 C66 23.78(8) . . ?
O8 K002 O3 91.97(7) . . ?
O8 K002 O4 94.61(7) . . ?
O8 K002 O6 83.45(7) . . ?
O8 K002 O7 171.25(17) . . ?
O8 K002 O7' 172.1(3) . . ?
C6 S2 Co1 105.47(10) . . ?
C23 P2 Co1 112.09(10) . . ?
C23 P2 C29 99.56(15) . . ?
C23 P2 C017 99.58(15) . . ?
C29 P2 Co1 121.76(11) . . ?
C017 P2 Co1 120.17(11) . . ?
C017 P2 C29 99.73(15) . . ?
C48 O2 K002 118.86(19) . . ?
C49 O2 K002 115.1(2) . . ?
C49 O2 C48 112.0(3) . . ?
C3 C2 C1 121.1(3) . . ?
C9 C8 C7 121.0(3) . . ?
C10 C9 C8 119.8(3) . . ?
C11 C10 C9 119.7(3) . . ?
P2 Co1 S2 91.82(3) . . ?
P2 Co1 S1 159.53(4) . . ?
S1 Co1 S2 90.67(3) . . ?
P1 Co1 S2 155.68(4) . . ?
P1 Co1 P2 95.76(3) . . ?
P1 Co1 S1 90.22(3) . . ?
C1 S1 Co1 105.52(10) . . ?
C13 P1 Co1 112.23(10) . . ?
C13 P1 C7 98.98(13) . . ?
C19 P1 Co1 122.10(11) . . ?
C19 P1 C13 104.54(14) . . ?
C19 P1 C7 95.91(14) . . ?
C7 P1 Co1 119.50(10) . . ?
C47 O1 K002 117.11(18) . . ?
C58 O1 K002 116.7(2) . . ?
C58 O1 C47 112.4(3) . . ?
C2 C1 S1 121.9(2) . . ?
C2 C1 C6 119.1(3) . . ?
C6 C1 S1 119.1(2) . . ?
C10 C11 C12 121.2(3) . . ?
C11 C12 C7 119.8(3) . . ?
C14 C13 P1 117.2(2) . . ?
C14 C13 C18 118.2(3) . . ?
C18 C13 P1 124.5(2) . . ?
C13 C14 C15 120.7(3) . . ?
C16 C15 C14 120.3(4) . . ?
C17 C16 C15 120.1(3) . . ?
C16 C17 C18 119.8(3) . . ?
C17 C18 C13 120.9(3) . . ?
C20 C19 P1 120.1(2) . . ?
C19 C20 C21 110.4(3) . . ?
C19 C20 C22 105.4(3) . . ?
C19 C20 C017 110.2(3) . . ?
C21 C20 C22 111.1(3) . . ?
C21 C20 C017 110.3(3) . . ?
C017 C20 C22 109.3(3) . . ?
C20 C22 P3 119.3(2) . . ?
C24 C23 P2 121.5(3) . . ?
C24 C23 C28 117.9(3) . . ?
C28 C23 P2 120.6(3) . . ?
C23 C24 C25 120.7(4) . . ?
C26 C25 C24 120.4(4) . . ?
C27 C26 C25 119.5(4) . . ?
C26 C27 C28 120.1(4) . . ?
C27 C28 C23 121.4(4) . . ?
C30 C29 P2 122.5(3) . . ?
C34 C29 P2 119.4(2) . . ?
C34 C29 C30 118.1(3) . . ?
C31 C30 C29 120.4(4) . . ?
C32 C31 C30 121.1(3) . . ?
C33 C32 C31 119.4(3) . . ?
C32 C33 C34 120.0(4) . . ?
C33 C34 C29 121.0(3) . . ?
C36 C35 P3 116.8(4) . . ?
C40 C35 C36 117.4(5) . . ?
C40 C35 P3 125.7(3) . . ?
C37 C36 C35 121.1(7) . . ?
C36 C37 C38 121.4(6) . . ?
C39 C38 C37 119.5(5) . . ?
C38 C39 C40 119.7(6) . . ?
C35 C40 C39 120.9(5) . . ?
C42 C41 P3 123.1(3) . . ?
C46 C41 C42 118.1(4) . . ?
C46 C41 P3 118.7(3) . . ?
C43 C42 C41 120.4(4) . . ?
C42 C43 C44 120.8(4) . . ?
C45 C44 C43 119.4(4) . . ?
C44 C45 C46 120.2(5) . . ?
C45 C46 C41 121.0(5) . . ?
O1 C47 C48 108.1(3) . . ?
O2 C48 C47 109.1(3) . . ?
O2 C49 C50 109.0(3) . . ?
O3 C50 C49 109.7(3) . . ?
O3 C51 C52 109.9(3) . . ?
O4 C52 C51 108.0(3) . . ?
O4 C53 C54 108.0(3) . . ?
O5 C54 C53 108.2(3) . . ?
O5 C55 C56 108.0(3) . . ?
O6 C56 C55 109.8(3) . . ?
O6 C57 C58 109.6(3) . . ?
O1 C58 C57 108.5(3) . . ?
O8 C63 C64 106.1(3) . . ?
C63 C64 C65 104.1(3) . . ?
C66 C65 C64 103.2(3) . . ?
C65 C66 K002 104.1(2) . . ?
O8 C66 K002 51.36(16) . . ?
O8 C66 C65 105.0(3) . . ?
C20 C017 P2 116.8(2) . . ?
C35 P3 C22 99.71(18) . . ?
C35 P3 C41 99.41(18) . . ?
C41 P3 C22 102.63(17) . . ?
C50 O3 K002 113.8(2) . . ?
C51 O3 K002 112.7(2) . . ?
C51 O3 C50 111.3(3) . . ?
C2 C3 C4 120.1(3) . . ?
C52 O4 K002 116.0(2) . . ?
C52 O4 C53 111.0(3) . . ?
C53 O4 K002 115.56(19) . . ?
C5 C4 C3 119.7(3) . . ?
C54 O5 K002 117.16(19) . . ?
C55 O5 K002 118.0(2) . . ?
C55 O5 C54 113.7(3) . . ?
C4 C5 C6 121.2(3) . . ?
C56 O6 K002 109.0(2) . . ?
C57 O6 K002 112.76(19) . . ?
C57 O6 C56 111.3(3) . . ?
C1 C6 S2 119.0(2) . . ?
C5 C6 S2 122.2(2) . . ?
C5 C6 C1 118.8(3) . . ?
C59 O7 K002 113.2(8) . . ?
C59 O7 C62 102.3(10) . . ?
C62 O7 K002 108.1(6) . . ?
C61 C60 C62 105.7(10) . . ?
C60 C61 C59 103.6(13) . . ?
O7 C59 C61 103.2(13) . . ?
O7 C62 C60 104.2(9) . . ?
C62' O7' K002 113.5(9) . . ?
C62' O7' C59' 104.9(16) . . ?
C59' O7' K002 114.9(10) . . ?
C59' C61' C60' 107.1(13) . . ?
C61' C60' C62' 102.2(12) . . ?
O7' C62' C60' 105.2(12) . . ?
O7' C59' C61' 105.3(14) . . ?
C8 C7 P1 116.8(2) . . ?
C8 C7 C12 118.5(3) . . ?
C12 C7 P1 124.6(2) . . ?
C63 O8 K002 128.1(2) . . ?
C66 O8 K002 104.9(2) . . ?
C66 O8 C63 105.8(3) . . ?

_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 -0.332 0.000 0.500 400.1 95.0 '2 C5H12'
2 -0.559 0.500 0.000 400.1 95.0 '2 C5H12'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.857
_oxdiff_exptl_absorpt_empirical_full_min 0.436
