# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_kdp1
_database_code_depnum_ccdc_archive 'CCDC 2545163'
loop_
_audit_author_name
_audit_author_address
'Frank Tambornino'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2026-04-10 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2026-04-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2026.03.20 svn.r2bc28608 for OlexSys, GUI svn.r7530)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
Frank.Tambornino@chemie.uni-marburg.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H57 Al K N O7, 2(C6 H4 F2)'
_chemical_formula_sum            'C52 H65 Al F4 K N O7'
_chemical_formula_weight         958.13
_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 0.0181 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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
N N 0.0311 0.0180 '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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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                   14.3321(2)
_cell_length_b                   24.4640(5)
_cell_length_c                   29.1550(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10222.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    83142
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.98
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.738
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.0293
_exptl_absorpt_correction_T_min  0.0122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            163614
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'hybrid photon-counting area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3 R 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      '5045 frames, detector distance = 70 mm'
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'XENOCS GENIX 3D CU HIGH FLUX'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5827
_reflns_number_total             8987
_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       'X-Area Recipe 2.0.2 (STOE, 2024)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)'
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      0.974
_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)+(0.1499P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2228
_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. Restrained distances
 C47-C48 = C47-C54 = C48-C49
 1.39 with sigma of 0.02
 C48-F9
 1.35 with sigma of 0.02
 C49-C56 = C56-C55 = C55-C54
 1.4 with sigma of 0.02
 C47-C49 = C49-C55 = C56-C54
 2.42 with sigma of 0.04
 C47-F9
 2.37 with sigma of 0.04
 C47-C55 = C48-C56
 2.4 with sigma of 0.04
 C47-C54 \\sim C55-C54 \\sim C47-C48 \\sim C56-C55 \\sim C49-C56 \\sim C48-C49
 with sigma of 0.02
 C47-F9 \\sim C49-F9
 with sigma of 0.04
 C56-C54 \\sim C49-C55 \\sim C48-C56 \\sim C47-C49 \\sim C48-C54 \\sim C47-C55
 with sigma of 0.04
3. Restrained planarity
 C47, C48, C49, C56, C55, C54, F9
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49 \\sim C56 \\sim C55 \\sim C54 \\sim F9: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C47, C48, C49, C56, C55, C54, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F2)=Sof(C47)=Sof(C48)=Sof(C49)=Sof(H49)=Sof(C56)=Sof(H56)=Sof(C55)=
 Sof(H55)=Sof(C54)=Sof(H54)=Sof(F9)=1-FVAR(1)
 Sof(C50)=Sof(H50)=Sof(C53)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C58)=
 Sof(C57)=Sof(H57)=Sof(F1)=Sof(F4)=FVAR(1)
 Sof(O1A)=Sof(C1A)=1-FVAR(2)
 Sof(C1B)=Sof(O1B)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C37(H37A,H37B), C39(H39A,H39B), C36(H36A,H36B), C35(H35A,
 H35B), C40(H40A,H40B), C34(H34A,H34B), C29(H29A,H29B), C33(H33A,H33B),
 C32(H32A,H32B), C30(H30A,H30B), C31(H31A,H31B)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C15(H15), C22(H22), C6(H6), C13(H13), C24(H24), C42(H42), C43(H43),
 C50(H50), C44(H44), C45(H45), C51(H51), C52(H52), C57(H57), C49(H49), C56(H56),
  C55(H55), C54(H54)
7.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C27(H27A,H27B,H27C), C8(H8A,H8B,
 H8C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C9(H9A,H9B,H9C), C17(H17A,H17B,
 H17C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
K001 K 0.98404(7) 0.95042(4) 0.70274(3) 0.0685(3) Uani 1 1 d . . . . .
Al1 Al 0.91072(7) 0.71294(4) 0.65650(3) 0.0494(2) Uani 1 1 d . . . . .
O5 O 0.8392(2) 1.02051(11) 0.72373(9) 0.0650(6) Uani 1 1 d . . . . .
O6 O 0.91202(19) 1.01399(11) 0.63253(8) 0.0646(6) Uani 1 1 d . . . . .
N1 N 0.8788(2) 0.78614(14) 0.67002(11) 0.0632(8) Uani 1 1 d . . . . .
O4 O 0.9340(3) 0.96690(13) 0.79454(10) 0.0866(10) Uani 1 1 d . . . . .
F007 F 0.3647(2) 0.57093(14) 0.50784(12) 0.1057(10) Uani 1 1 d . . . . .
O7 O 1.0387(2) 0.93114(13) 0.61247(11) 0.0793(8) Uani 1 1 d . . . . .
F009 F 0.2920(3) 0.47169(13) 0.50599(12) 0.1202(12) Uani 1 1 d . . . . .
O2 O 1.1478(2) 0.89057(13) 0.68491(15) 0.0968(11) Uani 1 1 d . . . . .
C2 C 0.9168(2) 0.66790(16) 0.71498(11) 0.0544(8) Uani 1 1 d . . . . .
C7 C 0.9151(2) 0.61120(16) 0.71090(11) 0.0536(8) Uani 1 1 d . . . . .
C20 C 1.0329(2) 0.72607(14) 0.62258(11) 0.0507(7) Uani 1 1 d . . . . .
C11 C 0.7956(2) 0.68541(13) 0.62216(10) 0.0488(7) Uani 1 1 d . . . . .
C16 C 0.7952(2) 0.65970(14) 0.57853(11) 0.0508(7) Uani 1 1 d . . . . .
O1A O 0.8506(12) 0.8725(11) 0.699(2) 0.079(8) Uani 0.34(7) 1 d . U P A 1
C18 C 0.8844(3) 0.64379(16) 0.55412(11) 0.0586(8) Uani 1 1 d . . . . .
H18A H 0.938008 0.658991 0.570634 0.088 Uiso 1 1 calc R U . . .
H18B H 0.883375 0.658216 0.522767 0.088 Uiso 1 1 calc R U . . .
H18C H 0.889544 0.603861 0.553158 0.088 Uiso 1 1 calc R U . . .
C3 C 0.9136(2) 0.68895(17) 0.76079(11) 0.0604(9) Uani 1 1 d . . . . .
C4 C 0.9011(2) 0.6526(2) 0.79803(11) 0.0675(11) Uani 1 1 d . . . . .
H4 H 0.898144 0.667447 0.828112 0.081 Uiso 1 1 calc R U . . .
O3 O 1.0583(3) 0.88476(14) 0.77074(13) 0.1044(12) Uani 1 1 d . . . . .
C1A C 0.8649(18) 0.8294(12) 0.6876(12) 0.048(5) Uani 0.34(7) 1 d . . P A 1
C25 C 1.0328(2) 0.75591(15) 0.58083(11) 0.0543(7) Uani 1 1 d . . . . .
C21 C 1.1215(2) 0.71226(14) 0.63982(11) 0.0529(7) Uani 1 1 d . . . . .
C12 C 0.7063(2) 0.69278(14) 0.64210(12) 0.0531(7) Uani 1 1 d . . . . .
C15 C 0.7121(3) 0.64561(15) 0.55633(12) 0.0565(8) Uani 1 1 d . . . . .
H15 H 0.714974 0.629353 0.526775 0.068 Uiso 1 1 calc R U . . .
C22 C 1.2039(2) 0.72598(15) 0.61608(12) 0.0565(8) Uani 1 1 d . . . . .
H22 H 1.262521 0.716565 0.629030 0.068 Uiso 1 1 calc R U . . .
C10 C 0.9274(3) 0.58373(16) 0.66463(12) 0.0594(8) Uani 1 1 d . . . . .
H10A H 0.868673 0.585659 0.647465 0.089 Uiso 1 1 calc R U . . .
H10B H 0.944740 0.545365 0.669180 0.089 Uiso 1 1 calc R U . . .
H10C H 0.976608 0.602418 0.647368 0.089 Uiso 1 1 calc R U . . .
C6 C 0.9023(3) 0.57647(18) 0.74910(12) 0.0639(9) Uani 1 1 d . . . . .
H6 H 0.900215 0.538041 0.744552 0.077 Uiso 1 1 calc R U . . .
C13 C 0.6252(3) 0.67783(15) 0.61952(13) 0.0594(8) Uani 1 1 d . . . . .
H13 H 0.566992 0.683656 0.634304 0.071 Uiso 1 1 calc R U . . .
C5 C 0.8929(3) 0.5972(2) 0.79298(12) 0.0649(10) Uani 1 1 d . . . . .
C27 C 0.9435(3) 0.77901(18) 0.56034(14) 0.0671(10) Uani 1 1 d . . . . .
H27A H 0.889482 0.761440 0.574725 0.101 Uiso 1 1 calc R U . . .
H27B H 0.942550 0.771984 0.527247 0.101 Uiso 1 1 calc R U . . .
H27C H 0.940977 0.818507 0.565827 0.101 Uiso 1 1 calc R U . . .
C23 C 1.2012(3) 0.75277(17) 0.57445(13) 0.0610(9) Uani 1 1 d . . . . .
C14 C 0.6259(3) 0.65467(16) 0.57614(13) 0.0592(8) Uani 1 1 d . . . . .
C38 C 0.8306(3) 1.06284(15) 0.69044(13) 0.0627(9) Uani 1 1 d . . . . .
H38A H 0.885699 1.087221 0.691708 0.075 Uiso 1 1 calc R U . . .
H38B H 0.774147 1.084932 0.696621 0.075 Uiso 1 1 calc R U . . .
C37 C 0.8237(3) 1.03660(17) 0.64394(13) 0.0638(9) Uani 1 1 d . . . . .
H37A H 0.775756 1.007487 0.644367 0.077 Uiso 1 1 calc R U . . .
H37B H 0.805425 1.064180 0.620778 0.077 Uiso 1 1 calc R U . . .
C24 C 1.1159(3) 0.76755(16) 0.55735(12) 0.0608(8) Uani 1 1 d . . . . .
H24 H 1.112866 0.786203 0.528811 0.073 Uiso 1 1 calc R U . . .
C8 C 0.9207(3) 0.74897(19) 0.77048(14) 0.0755(11) Uani 1 1 d . . . . .
H8A H 0.968695 0.765183 0.750773 0.113 Uiso 1 1 calc R U . . .
H8B H 0.937568 0.754529 0.802724 0.113 Uiso 1 1 calc R U . . .
H8C H 0.860494 0.766455 0.764289 0.113 Uiso 1 1 calc R U . . .
C39 C 0.8452(3) 1.04197(18) 0.76900(13) 0.0703(10) Uani 1 1 d . . . . .
H39A H 0.790257 1.065276 0.775483 0.084 Uiso 1 1 calc R U . . .
H39B H 0.902077 1.064586 0.772172 0.084 Uiso 1 1 calc R U . . .
C41 C 0.2813(3) 0.56347(19) 0.52642(14) 0.0740(11) Uani 1 1 d . . . . .
C19 C 0.6948(3) 0.71646(17) 0.68988(13) 0.0632(9) Uani 1 1 d . . . . .
H19A H 0.745867 0.703728 0.709501 0.095 Uiso 1 1 calc R U . . .
H19B H 0.635048 0.704480 0.702802 0.095 Uiso 1 1 calc R U . . .
H19C H 0.695983 0.756464 0.688205 0.095 Uiso 1 1 calc R U . . .
C26 C 1.1342(3) 0.68208(19) 0.68468(13) 0.0671(10) Uani 1 1 d . . . . .
H26A H 1.100627 0.701375 0.709084 0.101 Uiso 1 1 calc R U . . .
H26B H 1.200733 0.680407 0.692298 0.101 Uiso 1 1 calc R U . . .
H26C H 1.109452 0.644900 0.681726 0.101 Uiso 1 1 calc R U . . .
C36 C 0.9133(3) 0.9872(2) 0.58934(14) 0.0765(11) Uani 1 1 d . . . . .
H36A H 0.890115 1.012223 0.565242 0.092 Uiso 1 1 calc R U . . .
H36B H 0.871896 0.954786 0.590242 0.092 Uiso 1 1 calc R U . . .
C46 C 0.2443(4) 0.5135(2) 0.52531(15) 0.0846(13) Uani 1 1 d . . . . .
C9 C 0.8754(3) 0.5609(2) 0.83424(14) 0.0898(15) Uani 1 1 d . . . . .
H9A H 0.933591 0.556151 0.851424 0.135 Uiso 1 1 calc R U . . .
H9B H 0.852831 0.525120 0.823876 0.135 Uiso 1 1 calc R U . . .
H9C H 0.828377 0.577827 0.854083 0.135 Uiso 1 1 calc R U . . .
C17 C 0.5358(3) 0.63839(19) 0.55260(14) 0.0724(11) Uani 1 1 d . . . . .
H17A H 0.549861 0.622721 0.522446 0.109 Uiso 1 1 calc R U . . .
H17B H 0.496122 0.670713 0.548780 0.109 Uiso 1 1 calc R U . . .
H17C H 0.503045 0.611213 0.571335 0.109 Uiso 1 1 calc R U . . .
C28 C 1.2910(3) 0.7666(2) 0.54900(16) 0.0789(12) Uani 1 1 d . . . . .
H28A H 1.311140 0.803607 0.557292 0.118 Uiso 1 1 calc R U . . .
H28B H 1.280007 0.764759 0.515866 0.118 Uiso 1 1 calc R U . . .
H28C H 1.339749 0.740375 0.557481 0.118 Uiso 1 1 calc R U . . .
C35 C 1.0097(3) 0.9700(2) 0.57854(15) 0.0821(13) Uani 1 1 d . . . . .
H35A H 1.012014 0.953212 0.547664 0.098 Uiso 1 1 calc R U . . .
H35B H 1.051811 1.002064 0.578824 0.098 Uiso 1 1 calc R U . . .
C42 C 0.2350(4) 0.6058(2) 0.54690(17) 0.0843(13) Uani 1 1 d . . . . .
H42 H 0.262445 0.641134 0.548356 0.101 Uiso 1 1 calc R U . . .
C40 C 0.8484(4) 0.9954(2) 0.80185(15) 0.0862(14) Uani 1 1 d . . . . .
H40A H 0.845184 1.009094 0.833769 0.103 Uiso 1 1 calc R U . . .
H40B H 0.794778 0.970650 0.796592 0.103 Uiso 1 1 calc R U . . .
C43 C 0.1489(4) 0.5967(3) 0.5652(2) 0.0988(17) Uani 1 1 d . . . . .
H43 H 0.115488 0.626003 0.578908 0.119 Uiso 1 1 calc R U . . .
C34 C 1.1322(4) 0.9137(2) 0.6065(2) 0.0912(15) Uani 1 1 d . . . . .
H34A H 1.174952 0.944949 0.611293 0.109 Uiso 1 1 calc R U . . .
H34B H 1.140958 0.900113 0.574831 0.109 Uiso 1 1 calc R U . . .
C50 C -0.1363(15) 0.3039(8) 0.5593(11) 0.094(5) Uani 0.550(6) 1 d . . P B 1
H50 H -0.134057 0.265351 0.555363 0.113 Uiso 0.550(6) 1 calc R U P B 1
C44 C 0.1103(5) 0.5454(3) 0.5638(2) 0.114(2) Uani 1 1 d . . . . .
H44 H 0.050799 0.539139 0.577202 0.137 Uiso 1 1 calc R U . . .
C29 C 0.9400(6) 0.9176(3) 0.8204(2) 0.123(3) Uani 1 1 d . . . . .
H29A H 0.897353 0.889697 0.807498 0.147 Uiso 1 1 calc R U . . .
H29B H 0.922080 0.924371 0.852688 0.147 Uiso 1 1 calc R U . . .
C33 C 1.1544(4) 0.8701(2) 0.6393(2) 0.1052(19) Uani 1 1 d . . . . .
H33A H 1.110377 0.839247 0.635234 0.126 Uiso 1 1 calc R U . . .
H33B H 1.218353 0.856371 0.633587 0.126 Uiso 1 1 calc R U . . .
C53 C -0.1299(11) 0.4133(4) 0.5736(4) 0.071(3) Uani 0.550(6) 1 d . . P B 1
C45 C 0.1577(5) 0.5024(3) 0.5430(2) 0.1054(18) Uani 1 1 d . . . . .
H45 H 0.131182 0.466878 0.541133 0.126 Uiso 1 1 calc R U . . .
C32 C 1.1656(5) 0.8489(2) 0.7182(3) 0.124(3) Uani 1 1 d . . . . .
H32A H 1.230014 0.835001 0.714421 0.148 Uiso 1 1 calc R U . . .
H32B H 1.121917 0.818103 0.713533 0.148 Uiso 1 1 calc R U . . .
C30 C 1.0375(7) 0.8981(3) 0.8180(2) 0.134(3) Uani 1 1 d . . . . .
H30A H 1.080465 0.926903 0.829107 0.161 Uiso 1 1 calc R U . . .
H30B H 1.045518 0.865358 0.837605 0.161 Uiso 1 1 calc R U . . .
C51 C -0.2005(8) 0.3263(5) 0.5886(3) 0.075(3) Uani 0.550(6) 1 d . . P B 1
H51 H -0.246195 0.303862 0.602796 0.090 Uiso 0.550(6) 1 calc R U P B 1
C31 C 1.1538(6) 0.8715(3) 0.7651(3) 0.133(3) Uani 1 1 d . . . . .
H31A H 1.172981 0.844107 0.788259 0.160 Uiso 1 1 calc R U . . .
H31B H 1.192782 0.904550 0.769025 0.160 Uiso 1 1 calc R U . . .
C52 C -0.1982(7) 0.3826(5) 0.5974(3) 0.077(3) Uani 0.550(6) 1 d . . P B 1
H52 H -0.240440 0.399302 0.618203 0.092 Uiso 0.550(6) 1 calc R U P B 1
C58 C -0.0748(6) 0.3891(5) 0.5441(3) 0.076(2) Uani 0.550(6) 1 d . . P B 1
C57 C -0.0776(8) 0.3354(5) 0.5365(4) 0.095(3) Uani 0.550(6) 1 d . . P B 1
H57 H -0.036916 0.319578 0.514404 0.114 Uiso 0.550(6) 1 calc R U P B 1
F1 F -0.1341(7) 0.4682(2) 0.5821(2) 0.117(3) Uani 0.550(6) 1 d . . P B 1
F4 F -0.0147(6) 0.4244(3) 0.5248(3) 0.153(4) Uani 0.550(6) 1 d . . P B 1
F2 F -0.0500(7) 0.4598(3) 0.5735(3) 0.118(3) Uani 0.450(6) 1 d . . P B 2
C47 C -0.0821(8) 0.4108(5) 0.5691(6) 0.075(4) Uani 0.450(6) 1 d D U P B 2
C48 C -0.0294(6) 0.3656(4) 0.5611(3) 0.067(2) Uani 0.450(6) 1 d D U P B 2
C49 C -0.0665(8) 0.3146(4) 0.5594(5) 0.079(3) Uani 0.450(6) 1 d D U P B 2
H49 H -0.026927 0.283846 0.555076 0.095 Uiso 0.450(6) 1 calc R U P B 2
C56 C -0.1616(10) 0.3073(7) 0.5638(11) 0.067(4) Uani 0.450(6) 1 d D U P B 2
H56 H -0.189560 0.272542 0.559134 0.080 Uiso 0.450(6) 1 calc R U P B 2
C55 C -0.2149(8) 0.3525(6) 0.5754(5) 0.082(3) Uani 0.450(6) 1 d D U P B 2
H55 H -0.279291 0.348253 0.582086 0.099 Uiso 0.450(6) 1 calc R U P B 2
C54 C -0.1750(8) 0.4034(6) 0.5771(6) 0.077(4) Uani 0.450(6) 1 d D U P B 2
H54 H -0.212930 0.434205 0.583999 0.092 Uiso 0.450(6) 1 calc R U P B 2
F9 F 0.0631(4) 0.3760(3) 0.5571(3) 0.106(3) Uani 0.450(6) 1 d D U P B 2
C1B C 0.8675(8) 0.8333(6) 0.6711(11) 0.055(3) Uani 0.66(7) 1 d . . P A 2
O1B O 0.8536(7) 0.8821(6) 0.6767(11) 0.088(4) Uani 0.66(7) 1 d . 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
K001 O5 2.761(3) . ?
K001 O6 2.770(3) . ?
K001 O4 2.800(3) . ?
K001 O7 2.786(3) . ?
K001 O2 2.815(4) . ?
K001 O1A 2.70(2) . ?
K001 O3 2.765(3) . ?
K001 C38 3.539(4) . ?
K001 C9 3.539(6) 3_756 ?
K001 C1B 3.444(14) . ?
K001 O1B 2.620(10) . ?
Al1 N1 1.890(4) . ?
Al1 C2 2.032(4) . ?
Al1 C20 2.036(3) . ?
Al1 C11 2.044(3) . ?
O5 C38 1.425(4) . ?
O5 C39 1.423(4) . ?
O6 C37 1.421(5) . ?
O6 C36 1.420(5) . ?
N1 C1A 1.19(3) . ?
N1 C1B 1.165(14) . ?
O4 C40 1.429(6) . ?
O4 C29 1.426(6) . ?
F007 C41 1.325(5) . ?
O7 C35 1.433(6) . ?
O7 C34 1.416(6) . ?
F009 C46 1.353(5) . ?
O2 C33 1.425(7) . ?
O2 C32 1.430(7) . ?
C2 C7 1.392(5) . ?
C2 C3 1.432(5) . ?
C7 C10 1.517(5) . ?
C7 C6 1.413(5) . ?
C20 C25 1.419(5) . ?
C20 C21 1.407(5) . ?
C11 C16 1.419(4) . ?
C11 C12 1.418(4) . ?
C16 C18 1.514(5) . ?
C16 C15 1.399(5) . ?
O1A C1A 1.12(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C3 C4 1.415(6) . ?
C3 C8 1.499(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(6) . ?
O3 C30 1.448(8) . ?
O3 C31 1.415(9) . ?
C25 C27 1.521(5) . ?
C25 C24 1.403(5) . ?
C21 C22 1.409(5) . ?
C21 C26 1.513(4) . ?
C12 C13 1.384(5) . ?
C12 C19 1.518(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
C5 C9 1.518(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 C24 1.369(5) . ?
C23 C28 1.524(5) . ?
C14 C17 1.516(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.503(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C24 H24 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.489(6) . ?
C41 C46 1.334(7) . ?
C41 C42 1.368(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.478(6) . ?
C46 C45 1.371(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C42 H42 0.9500 . ?
C42 C43 1.362(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.374(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.468(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.37(2) . ?
C50 C57 1.32(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.478(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C53 C52 1.415(13) . ?
C53 C58 1.309(16) . ?
C53 F1 1.368(12) . ?
C45 H45 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.485(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C51 H51 0.9500 . ?
C51 C52 1.401(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C52 H52 0.9500 . ?
C58 C57 1.335(15) . ?
C58 F4 1.342(10) . ?
C57 H57 0.9500 . ?
F2 C47 1.290(14) . ?
C47 C48 1.359(10) . ?
C47 C54 1.364(10) . ?
C48 C49 1.358(10) . ?
C48 F9 1.355(9) . ?
C49 H49 0.9500 . ?
C49 C56 1.381(11) . ?
C56 H56 0.9500 . ?
C56 C55 1.385(11) . ?
C55 H55 0.9500 . ?
C55 C54 1.371(10) . ?
C54 H54 0.9500 . ?
C1B O1B 1.222(17) . ?

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
O5 K001 O6 62.29(8) . . ?
O5 K001 O4 60.42(10) . . ?
O5 K001 O7 121.74(9) . . ?
O5 K001 O2 172.25(10) . . ?
O5 K001 O3 119.43(12) . . ?
O5 K001 C38 22.00(8) . . ?
O5 K001 C9 91.22(11) . 3_756 ?
O5 K001 C1B 102.2(2) . . ?
O6 K001 O4 122.02(10) . . ?
O6 K001 O7 60.13(9) . . ?
O6 K001 O2 117.79(11) . . ?
O6 K001 C38 42.05(8) . . ?
O6 K001 C9 63.79(10) . 3_756 ?
O6 K001 C1B 95.1(5) . . ?
O4 K001 O2 117.70(12) . . ?
O4 K001 C38 79.98(10) . . ?
O4 K001 C9 109.09(10) . 3_756 ?
O4 K001 C1B 104.6(5) . . ?
O7 K001 O4 177.84(11) . . ?
O7 K001 O2 60.19(11) . . ?
O7 K001 C38 102.16(9) . . ?
O7 K001 C9 71.42(10) . 3_756 ?
O7 K001 C1B 75.1(5) . . ?
O2 K001 C38 154.62(11) . . ?
O2 K001 C9 82.31(12) . 3_756 ?
O2 K001 C1B 85.5(2) . . ?
O1A K001 O5 85.1(4) . . ?
O1A K001 O6 95.8(11) . . ?
O1A K001 O4 87.7(11) . . ?
O1A K001 O7 92.3(11) . . ?
O1A K001 O2 102.4(4) . . ?
O1A K001 O3 83.9(11) . . ?
O1A K001 C38 96.0(6) . . ?
O1A K001 C9 158.2(13) . 3_756 ?
O3 K001 O6 178.17(12) . . ?
O3 K001 O4 59.78(12) . . ?
O3 K001 O7 118.08(12) . . ?
O3 K001 O2 60.60(14) . . ?
O3 K001 C38 139.76(12) . . ?
O3 K001 C9 116.28(13) . 3_756 ?
O3 K001 C1B 84.0(5) . . ?
C9 K001 C38 74.31(11) 3_756 . ?
C1B K001 C38 108.5(3) . . ?
C1B K001 C9 146.1(5) . 3_756 ?
O1B K001 O5 85.6(2) . . ?
O1B K001 O6 83.0(7) . . ?
O1B K001 O4 100.7(7) . . ?
O1B K001 O7 79.6(7) . . ?
O1B K001 O2 102.1(2) . . ?
O1B K001 O3 96.4(7) . . ?
O1B K001 C38 91.3(3) . . ?
O1B K001 C9 143.6(8) . 3_756 ?
O1B K001 C1B 17.3(3) . . ?
N1 Al1 C2 110.44(15) . . ?
N1 Al1 C20 99.22(15) . . ?
N1 Al1 C11 102.64(14) . . ?
C2 Al1 C20 117.13(13) . . ?
C2 Al1 C11 105.50(14) . . ?
C20 Al1 C11 120.53(13) . . ?
C38 O5 K001 111.4(2) . . ?
C39 O5 K001 112.9(2) . . ?
C39 O5 C38 111.7(3) . . ?
C37 O6 K001 112.2(2) . . ?
C36 O6 K001 113.0(2) . . ?
C36 O6 C37 113.5(3) . . ?
C1A N1 Al1 166.1(16) . . ?
C1B N1 Al1 167.7(14) . . ?
C40 O4 K001 115.7(2) . . ?
C29 O4 K001 111.6(3) . . ?
C29 O4 C40 112.7(5) . . ?
C35 O7 K001 117.3(2) . . ?
C34 O7 K001 115.6(3) . . ?
C34 O7 C35 112.9(4) . . ?
C33 O2 K001 114.3(3) . . ?
C33 O2 C32 111.8(5) . . ?
C32 O2 K001 113.2(4) . . ?
C7 C2 Al1 117.9(2) . . ?
C7 C2 C3 115.9(3) . . ?
C3 C2 Al1 125.9(3) . . ?
C2 C7 C10 121.0(3) . . ?
C2 C7 C6 122.3(3) . . ?
C6 C7 C10 116.7(3) . . ?
C25 C20 Al1 119.8(2) . . ?
C21 C20 Al1 124.4(2) . . ?
C21 C20 C25 115.5(3) . . ?
C16 C11 Al1 126.1(2) . . ?
C12 C11 Al1 119.1(2) . . ?
C12 C11 C16 114.8(3) . . ?
C11 C16 C18 122.1(3) . . ?
C15 C16 C11 121.8(3) . . ?
C15 C16 C18 116.0(3) . . ?
C1A O1A K001 123.0(16) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C3 C8 121.7(3) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 C8 118.7(3) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.4(3) . . ?
C5 C4 H4 118.3 . . ?
C30 O3 K001 118.2(3) . . ?
C31 O3 K001 115.0(4) . . ?
C31 O3 C30 111.2(5) . . ?
O1A C1A N1 171.4(19) . . ?
C20 C25 C27 121.9(3) . . ?
C24 C25 C20 121.5(3) . . ?
C24 C25 C27 116.5(3) . . ?
C20 C21 C22 121.6(3) . . ?
C20 C21 C26 122.3(3) . . ?
C22 C21 C26 116.1(3) . . ?
C11 C12 C19 121.5(3) . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 C19 116.5(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 C16 121.9(3) . . ?
C14 C15 H15 119.0 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C14 122.4(3) . . ?
C14 C13 H13 118.8 . . ?
C4 C5 C6 117.1(4) . . ?
C4 C5 C9 120.6(4) . . ?
C6 C5 C9 122.3(4) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C23 C28 120.7(3) . . ?
C24 C23 C22 118.0(3) . . ?
C24 C23 C28 121.2(3) . . ?
C15 C14 C13 116.9(3) . . ?
C15 C14 C17 122.0(3) . . ?
C13 C14 C17 121.0(4) . . ?
K001 C38 H38A 88.2 . . ?
K001 C38 H38B 156.0 . . ?
O5 C38 K001 46.56(17) . . ?
O5 C38 H38A 110.1 . . ?
O5 C38 H38B 110.1 . . ?
O5 C38 C37 108.0(3) . . ?
H38A C38 H38B 108.4 . . ?
C37 C38 K001 78.5(2) . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
O6 C37 C38 108.6(3) . . ?
O6 C37 H37A 110.0 . . ?
O6 C37 H37B 110.0 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
C25 C24 H24 119.1 . . ?
C23 C24 C25 121.8(3) . . ?
C23 C24 H24 119.1 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C39 H39A 110.0 . . ?
O5 C39 H39B 110.0 . . ?
O5 C39 C40 108.4(3) . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
F007 C41 C46 118.4(4) . . ?
F007 C41 C42 120.8(4) . . ?
C46 C41 C42 120.8(5) . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C36 H36A 109.8 . . ?
O6 C36 H36B 109.8 . . ?
O6 C36 C35 109.4(3) . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
F009 C46 C45 117.7(5) . . ?
C41 C46 F009 120.1(5) . . ?
C41 C46 C45 122.2(5) . . ?
K001 C9 H9A 65.2 3_746 . ?
K001 C9 H9B 54.0 3_746 . ?
K001 C9 H9C 153.4 3_746 . ?
C5 C9 K001 96.4(3) . 3_746 ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C35 C36 108.2(4) . . ?
O7 C35 H35A 110.1 . . ?
O7 C35 H35B 110.1 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.1(5) . . ?
C43 C42 H42 120.4 . . ?
O4 C40 C39 107.7(4) . . ?
O4 C40 H40A 110.2 . . ?
O4 C40 H40B 110.2 . . ?
C39 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(5) . . ?
C44 C43 H43 119.9 . . ?
O7 C34 H34A 109.6 . . ?
O7 C34 H34B 109.6 . . ?
O7 C34 C33 110.2(5) . . ?
H34A C34 H34B 108.1 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C51 C50 H50 119.7 . . ?
C57 C50 H50 119.7 . . ?
C57 C50 C51 120.6(16) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(6) . . ?
C45 C44 H44 119.8 . . ?
O4 C29 H29A 110.2 . . ?
O4 C29 H29B 110.2 . . ?
O4 C29 C30 107.8(6) . . ?
H29A C29 H29B 108.5 . . ?
C30 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
O2 C33 C34 109.7(4) . . ?
O2 C33 H33A 109.7 . . ?
O2 C33 H33B 109.7 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C58 C53 C52 120.0(10) . . ?
C58 C53 F1 126.1(11) . . ?
F1 C53 C52 113.7(13) . . ?
C46 C45 C44 117.2(6) . . ?
C46 C45 H45 121.4 . . ?
C44 C45 H45 121.4 . . ?
O2 C32 H32A 109.7 . . ?
O2 C32 H32B 109.7 . . ?
O2 C32 C31 109.9(5) . . ?
H32A C32 H32B 108.2 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
O3 C30 C29 108.2(5) . . ?
O3 C30 H30A 110.1 . . ?
O3 C30 H30B 110.1 . . ?
C29 C30 H30A 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.5(12) . . ?
C52 C51 H51 120.3 . . ?
O3 C31 C32 107.6(5) . . ?
O3 C31 H31A 110.2 . . ?
O3 C31 H31B 110.2 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C53 C52 H52 121.7 . . ?
C51 C52 C53 116.6(10) . . ?
C51 C52 H52 121.7 . . ?
C53 C58 C57 122.4(9) . . ?
C53 C58 F4 111.9(11) . . ?
C57 C58 F4 125.7(10) . . ?
C50 C57 C58 120.7(12) . . ?
C50 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
F2 C47 C48 125.2(11) . . ?
F2 C47 C54 117.0(11) . . ?
C48 C47 C54 117.6(10) . . ?
C49 C48 C47 122.6(8) . . ?
F9 C48 C47 113.9(8) . . ?
F9 C48 C49 123.5(9) . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C56 120.1(10) . . ?
C56 C49 H49 120.0 . . ?
C49 C56 H56 121.2 . . ?
C49 C56 C55 117.6(11) . . ?
C55 C56 H56 121.2 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.3(10) . . ?
C54 C55 H55 119.8 . . ?
C47 C54 C55 121.4(10) . . ?
C47 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
N1 C1B K001 139.8(11) . . ?
N1 C1B O1B 173.7(17) . . ?
O1B C1B K001 39.6(6) . . ?
C1B O1B K001 123.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K001 O5 C38 C37 53.3(3) . . . . ?
K001 O5 C39 C40 -56.8(4) . . . . ?
K001 O6 C37 C38 49.4(3) . . . . ?
K001 O6 C36 C35 -56.4(4) . . . . ?
K001 O4 C40 C39 -42.9(4) . . . . ?
K001 O4 C29 C30 59.8(5) . . . . ?
K001 O7 C35 C36 -39.1(4) . . . . ?
K001 O7 C34 C33 46.7(5) . . . . ?
K001 O2 C33 C34 47.7(5) . . . . ?
K001 O2 C32 C31 -46.7(6) . . . . ?
K001 O3 C30 C29 37.4(7) . . . . ?
K001 O3 C31 C32 -52.3(6) . . . . ?
K001 C38 C37 O6 -34.2(2) . . . . ?
Al1 N1 C1B K001 -82(7) . . . . ?
Al1 C2 C7 C10 11.7(4) . . . . ?
Al1 C2 C7 C6 -168.5(3) . . . . ?
Al1 C2 C3 C4 168.2(3) . . . . ?
Al1 C2 C3 C8 -10.1(5) . . . . ?
Al1 C20 C25 C27 0.3(5) . . . . ?
Al1 C20 C25 C24 177.6(3) . . . . ?
Al1 C20 C21 C22 -175.4(3) . . . . ?
Al1 C20 C21 C26 4.5(5) . . . . ?
Al1 C11 C16 C18 7.0(5) . . . . ?
Al1 C11 C16 C15 -175.5(3) . . . . ?
Al1 C11 C12 C13 176.4(3) . . . . ?
Al1 C11 C12 C19 -5.0(5) . . . . ?
O5 C38 C37 O6 -70.6(4) . . . . ?
O5 C39 C40 O4 66.3(4) . . . . ?
O6 C36 C35 O7 63.1(5) . . . . ?
O4 C29 C30 O3 -64.1(6) . . . . ?
F007 C41 C46 F009 0.7(7) . . . . ?
F007 C41 C46 C45 -178.8(5) . . . . ?
F007 C41 C42 C43 179.3(5) . . . . ?
O7 C34 C33 O2 -63.1(5) . . . . ?
F009 C46 C45 C44 178.4(6) . . . . ?
O2 C32 C31 O3 66.3(7) . . . . ?
C2 Al1 N1 C1A 20(6) . . . . ?
C2 Al1 N1 C1B 154(5) . . . . ?
C2 C7 C6 C5 -1.5(5) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C7 C2 C3 C4 -5.4(5) . . . . ?
C7 C2 C3 C8 176.3(3) . . . . ?
C7 C6 C5 C4 -3.2(5) . . . . ?
C7 C6 C5 C9 177.6(4) . . . . ?
C20 Al1 N1 C1A -104(6) . . . . ?
C20 Al1 N1 C1B 31(5) . . . . ?
C20 C25 C24 C23 -2.8(6) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C11 Al1 N1 C1A 132(6) . . . . ?
C11 Al1 N1 C1B -94(5) . . . . ?
C11 C16 C15 C14 -1.7(5) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C16 C11 C12 C13 -2.5(5) . . . . ?
C16 C11 C12 C19 176.2(3) . . . . ?
C16 C15 C14 C13 -0.8(5) . . . . ?
C16 C15 C14 C17 -178.7(4) . . . . ?
C18 C16 C15 C14 175.9(3) . . . . ?
C3 C2 C7 C10 -174.1(3) . . . . ?
C3 C2 C7 C6 5.6(5) . . . . ?
C3 C4 C5 C6 3.3(5) . . . . ?
C3 C4 C5 C9 -177.4(4) . . . . ?
C4 C5 C9 K001 -143.0(3) . . . 3_746 ?
C25 C20 C21 C22 -1.9(5) . . . . ?
C25 C20 C21 C26 178.0(3) . . . . ?
C21 C20 C25 C27 -173.5(3) . . . . ?
C21 C20 C25 C24 3.8(5) . . . . ?
C21 C22 C23 C24 2.2(6) . . . . ?
C21 C22 C23 C28 -179.2(4) . . . . ?
C12 C11 C16 C18 -174.2(3) . . . . ?
C12 C11 C16 C15 3.2(5) . . . . ?
C12 C13 C14 C15 1.6(6) . . . . ?
C12 C13 C14 C17 179.5(4) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C10 C7 C6 C5 178.3(3) . . . . ?
C6 C5 C9 K001 36.2(4) . . . 3_746 ?
C27 C25 C24 C23 174.6(4) . . . . ?
C38 O5 C39 C40 176.7(4) . . . . ?
C37 O6 C36 C35 174.4(4) . . . . ?
C8 C3 C4 C5 179.4(3) . . . . ?
C39 O5 C38 K001 127.3(3) . . . . ?
C39 O5 C38 C37 -179.4(3) . . . . ?
C41 C46 C45 C44 -2.1(9) . . . . ?
C41 C42 C43 C44 1.3(9) . . . . ?
C19 C12 C13 C14 -178.6(4) . . . . ?
C26 C21 C22 C23 179.0(4) . . . . ?
C36 O6 C37 C38 179.0(3) . . . . ?
C46 C41 C42 C43 -1.8(8) . . . . ?
C28 C23 C24 C25 -178.9(4) . . . . ?
C35 O7 C34 C33 -174.3(4) . . . . ?
C42 C41 C46 F009 -178.3(5) . . . . ?
C42 C41 C46 C45 2.2(8) . . . . ?
C42 C43 C44 C45 -1.3(10) . . . . ?
C40 O4 C29 C30 -168.1(4) . . . . ?
C43 C44 C45 C46 1.6(10) . . . . ?
C34 O7 C35 C36 -177.4(4) . . . . ?
C50 C51 C52 C53 2(2) . . . . ?
C29 O4 C40 C39 -173.0(4) . . . . ?
C33 O2 C32 C31 -177.4(5) . . . . ?
C53 C58 C57 C50 -1(2) . . . . ?
C32 O2 C33 C34 177.9(5) . . . . ?
C30 O3 C31 C32 170.0(5) . . . . ?
C51 C50 C57 C58 5(3) . . . . ?
C31 O3 C30 C29 173.6(5) . . . . ?
C52 C53 C58 C57 -2.7(19) . . . . ?
C52 C53 C58 F4 179.9(10) . . . . ?
C58 C53 C52 C51 2.1(15) . . . . ?
C57 C50 C51 C52 -6(3) . . . . ?
F1 C53 C52 C51 177.2(10) . . . . ?
F1 C53 C58 C57 -177.2(12) . . . . ?
F1 C53 C58 F4 5.3(18) . . . . ?
F4 C58 C57 C50 176.1(19) . . . . ?
F2 C47 C48 C49 176.2(15) . . . . ?
F2 C47 C48 F9 -1.2(18) . . . . ?
F2 C47 C54 C55 -177.0(13) . . . . ?
C47 C48 C49 C56 2.8(19) . . . . ?
C48 C47 C54 C55 -3(3) . . . . ?
C48 C49 C56 C55 -7(3) . . . . ?
C49 C56 C55 C54 7(3) . . . . ?
C56 C55 C54 C47 -2(3) . . . . ?
C54 C47 C48 C49 2.2(18) . . . . ?
C54 C47 C48 F9 -175.1(15) . . . . ?
F9 C48 C49 C56 179.9(18) . . . . ?

_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_kevin5_0m
_database_code_depnum_ccdc_archive 'CCDC 2545156'
loop_
_audit_author_name
_audit_author_address
'Frank Tambornino'
;Philipps University Marburg
Germany
;
_audit_update_record             
;
2026-04-10 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2026-01-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H33 In N S, C18 H36 K O7.5'
_chemical_formula_sum            'C46 H69 In K N O7.50 S'
_chemical_formula_weight         942.00
_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'
In In -0.7276 1.3100 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   11.8816(6)
_cell_length_b                   12.6343(6)
_cell_length_c                   16.4570(8)
_cell_angle_alpha                73.966(2)
_cell_angle_beta                 89.996(2)
_cell_angle_gamma                85.199(2)
_cell_volume                     2365.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      28.155
_cell_measurement_theta_min      2.300
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1027 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.7979.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58372
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_min         2.124
_diffrn_ambient_temperature      299.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9189
_reflns_number_total             11794
_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, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         11794
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.050
_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)+(0.0654P)²+3.9918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1466
_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. Restrained distances
 O8-C46 = O8-C45
 1.44 with sigma of 0.02
 C46-C48 = C47-C45
 1.53 with sigma of 0.02
 C48-C47
 1.54 with sigma of 0.02
 O8-C48 = O8-C47 = C46-C47 = C48-C45
 2.38 with sigma of 0.04
 C48-C45 \\sim C46-C47
 with sigma of 0.04
 O8-C48 \\sim O8-C47
 with sigma of 0.04
 C46-C48 \\sim C48-C47 \\sim C47-C45
 with sigma of 0.02
 O8-C46 \\sim O8-C45
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O8 \\sim C46 \\sim C48 \\sim C47 \\sim C45: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C48) = Uanis(C46) = Uanis(C45) = Uanis(C47)
4. Rigid body (RIGU) restrains
 O8, C46, C48, C47, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O8(0.5) C46(0.5) H46A(0.5) H46B(0.5) C48(0.5) H48A(0.5) H48B(0.5)
 C47(0.5) H47A(0.5) H47B(0.5) C45(0.5) H45A(0.5) H45B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C38(H38A,H38B), C32(H32A,H32B), C36(H36A,H36B), C35(H35A,
 H35B), C34(H34A,H34B), C41(H41A,H41B), C40(H40A,H40B), C37(H37A,H37B),
 C30(H30A,H30B), C31(H31A,H31B), C39(H39A,H39B), C43(H43A,H43B), C33(H33A,H33B),
  C42(H42A,H42B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,H48B), C47(H47A,
 H47B), C45(H45A,H45B)
6.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C15(H15), C4(H4), C24(H24), C6(H6), C13(H13)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C26(H26A,H26B,
 H26C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C10(H10A,
 H10B,H10C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
In1 In 0.62483(2) 0.24116(2) 0.25826(2) 0.02267(9) Uani 1 1 d . . . . .
K1 K 0.09753(8) 0.74037(7) 0.20139(5) 0.02992(19) Uani 1 1 d . . . . .
S1 S 1.01982(12) 0.22189(12) 0.16750(10) 0.0563(4) Uani 1 1 d . . . . .
O5 O 0.2625(3) 0.7271(2) 0.08431(18) 0.0362(7) Uani 1 1 d . . . . .
O4 O 0.2812(3) 0.8642(2) 0.19607(18) 0.0363(7) Uani 1 1 d . . . . .
O3 O 0.0861(3) 0.9179(2) 0.27052(18) 0.0350(7) Uani 1 1 d . . . . .
O2 O -0.0682(3) 0.7615(3) 0.3189(2) 0.0415(7) Uani 1 1 d . . . . .
O1 O -0.0771(3) 0.6049(3) 0.2234(2) 0.0421(7) Uani 1 1 d . . . . .
O6 O 0.1065(3) 0.5681(3) 0.1241(2) 0.0421(7) Uani 1 1 d . . . . .
N1 N 0.7921(3) 0.2499(3) 0.1812(3) 0.0396(9) Uani 1 1 d . . . . .
C11 C 0.4999(3) 0.2171(3) 0.1670(2) 0.0251(8) Uani 1 1 d . . . . .
C22 C 0.5578(3) 0.5266(3) 0.3692(3) 0.0287(8) Uani 1 1 d . . . . .
H22 H 0.538405 0.533421 0.422353 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6797(3) 0.1027(3) 0.3687(2) 0.0256(8) Uani 1 1 d . . . . .
C16 C 0.3916(3) 0.2739(3) 0.1581(2) 0.0282(8) Uani 1 1 d . . . . .
O7 O 0.2113(4) 0.6035(3) 0.3324(2) 0.0662(12) Uani 1 1 d . . . . .
C15 C 0.3150(3) 0.2664(3) 0.0966(3) 0.0315(9) Uani 1 1 d . . . . .
H15 H 0.243896 0.304730 0.092255 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8167(4) 0.0124(3) 0.4814(2) 0.0306(9) Uani 1 1 d . . . . .
H4 H 0.883608 0.013975 0.510195 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6046(3) 0.4074(3) 0.2781(2) 0.0243(7) Uani 1 1 d . . . . .
C3 C 0.7804(3) 0.1030(3) 0.4139(2) 0.0282(8) Uani 1 1 d . . . . .
C7 C 0.6160(3) 0.0106(3) 0.3970(2) 0.0264(8) Uani 1 1 d . . . . .
C24 C 0.5969(3) 0.6070(3) 0.2251(3) 0.0297(8) Uani 1 1 d . . . . .
H24 H 0.605761 0.668974 0.180126 0.036 Uiso 1 1 calc R U . . .
C5 C 0.7563(4) -0.0799(3) 0.5071(2) 0.0331(9) Uani 1 1 d . . . . .
C25 C 0.6131(3) 0.5031(3) 0.2115(2) 0.0264(8) Uani 1 1 d . . . . .
C21 C 0.5760(3) 0.4214(3) 0.3574(2) 0.0264(8) Uani 1 1 d . . . . .
C6 C 0.6553(4) -0.0780(3) 0.4645(3) 0.0321(9) Uani 1 1 d . . . . .
H6 H 0.612268 -0.138107 0.481684 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4465(4) 0.1435(3) 0.0526(2) 0.0330(9) Uani 1 1 d . . . . .
H13 H 0.464794 0.097467 0.018259 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5029(3) 0.0063(3) 0.3560(3) 0.0326(9) Uani 1 1 d . . . . .
H8A H 0.514050 0.002724 0.298985 0.049 Uiso 1 1 calc R U . . .
H8B H 0.454870 0.071516 0.355463 0.049 Uiso 1 1 calc R U . . .
H8C H 0.468165 -0.057920 0.387454 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5678(3) 0.6219(3) 0.3031(3) 0.0302(8) Uani 1 1 d . . . . .
C28 C 0.6349(4) 0.4966(4) 0.1222(2) 0.0346(9) Uani 1 1 d . . . . .
H28A H 0.574673 0.462452 0.103315 0.052 Uiso 1 1 calc R U . . .
H28B H 0.705173 0.453493 0.121392 0.052 Uiso 1 1 calc R U . . .
H28C H 0.638760 0.569785 0.085385 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3529(4) 0.3424(4) 0.2172(3) 0.0359(9) Uani 1 1 d . . . . .
H18A H 0.360691 0.297324 0.274698 0.054 Uiso 1 1 calc R U . . .
H18B H 0.275203 0.369698 0.204701 0.054 Uiso 1 1 calc R U . . .
H18C H 0.398430 0.403591 0.209597 0.054 Uiso 1 1 calc R U . . .
C26 C 0.5566(4) 0.3230(4) 0.4316(3) 0.0364(10) Uani 1 1 d . . . . .
H26A H 0.535247 0.348244 0.479792 0.055 Uiso 1 1 calc R U . . .
H26B H 0.624829 0.274666 0.444841 0.055 Uiso 1 1 calc R U . . .
H26C H 0.497369 0.283777 0.417062 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5252(3) 0.1494(3) 0.1131(2) 0.0289(8) Uani 1 1 d . . . . .
C9 C 0.8522(4) 0.1998(4) 0.3926(3) 0.0347(9) Uani 1 1 d . . . . .
H9A H 0.906575 0.190422 0.351418 0.052 Uiso 1 1 calc R U . . .
H9B H 0.890881 0.203487 0.442839 0.052 Uiso 1 1 calc R U . . .
H9C H 0.804868 0.267016 0.369979 0.052 Uiso 1 1 calc R U . . .
C1 C 0.8764(6) 0.2361(3) 0.1799(3) 0.0441(13) Uani 1 1 d . . . . .
C19 C 0.6371(4) 0.0796(4) 0.1216(3) 0.0406(11) Uani 1 1 d . . . . .
H19A H 0.628231 0.016577 0.101024 0.061 Uiso 1 1 calc R U . . .
H19B H 0.661162 0.055060 0.179955 0.061 Uiso 1 1 calc R U . . .
H19C H 0.692782 0.122889 0.089089 0.061 Uiso 1 1 calc R U . . .
C29 C 0.2754(5) 0.6276(4) 0.0588(3) 0.0494(13) Uani 1 1 d . . . . .
H29A H 0.317163 0.569741 0.102087 0.059 Uiso 1 1 calc R U . . .
H29B H 0.317155 0.639729 0.006849 0.059 Uiso 1 1 calc R U . . .
C38 C 0.2571(4) 0.9731(4) 0.2052(3) 0.0388(10) Uani 1 1 d . . . . .
H38A H 0.216623 1.020073 0.155358 0.047 Uiso 1 1 calc R U . . .
H38B H 0.326979 1.004891 0.211644 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3423(4) 0.2029(4) 0.0413(3) 0.0344(9) Uani 1 1 d . . . . .
C32 C -0.0513(4) 0.5024(4) 0.2038(4) 0.0498(12) Uani 1 1 d . . . . .
H32A H -0.119571 0.465334 0.203768 0.060 Uiso 1 1 calc R U . . .
H32B H 0.001401 0.454529 0.245747 0.060 Uiso 1 1 calc R U . . .
C36 C 0.0056(4) 0.9244(4) 0.3336(3) 0.0457(12) Uani 1 1 d . . . . .
H36A H -0.012950 1.000952 0.332747 0.055 Uiso 1 1 calc R U . . .
H36B H 0.036517 0.884388 0.389143 0.055 Uiso 1 1 calc R U . . .
C35 C -0.0985(4) 0.8747(5) 0.3150(3) 0.0470(12) Uani 1 1 d . . . . .
H35A H -0.155598 0.879713 0.356236 0.056 Uiso 1 1 calc R U . . .
H35B H -0.129010 0.914302 0.259258 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5426(4) 0.7349(4) 0.3157(3) 0.0395(10) Uani 1 1 d . . . . .
H27A H 0.581564 0.787679 0.274456 0.059 Uiso 1 1 calc R U . . .
H27B H 0.567271 0.733993 0.371441 0.059 Uiso 1 1 calc R U . . .
H27C H 0.462694 0.755185 0.309206 0.059 Uiso 1 1 calc R U . . .
C34 C -0.1640(4) 0.7036(4) 0.3116(3) 0.0461(12) Uani 1 1 d . . . . .
H34A H -0.209462 0.744381 0.262127 0.055 Uiso 1 1 calc R U . . .
H34B H -0.210179 0.696858 0.361026 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7987(5) -0.1773(4) 0.5782(3) 0.0530(13) Uani 1 1 d . . . . .
H10A H 0.746441 -0.233151 0.586820 0.079 Uiso 1 1 calc R U . . .
H10B H 0.805736 -0.154625 0.628924 0.079 Uiso 1 1 calc R U . . .
H10C H 0.871146 -0.206612 0.564525 0.079 Uiso 1 1 calc R U . . .
C41 C 0.2327(5) 0.4880(4) 0.3646(3) 0.0465(11) Uani 1 1 d . . . . .
H41A H 0.311373 0.465280 0.357909 0.056 Uiso 1 1 calc R U . . .
H41B H 0.185905 0.450363 0.335105 0.056 Uiso 1 1 calc R U . . .
C40 C 0.3658(4) 0.7499(4) 0.1157(3) 0.0439(11) Uani 1 1 d . . . . .
H40A H 0.425202 0.745354 0.076086 0.053 Uiso 1 1 calc R U . . .
H40B H 0.386315 0.695562 0.169110 0.053 Uiso 1 1 calc R U . . .
C37 C 0.1868(4) 0.9659(4) 0.2816(3) 0.0391(10) Uani 1 1 d . . . . .
H37A H 0.228222 0.920888 0.331750 0.047 Uiso 1 1 calc R U . . .
H37B H 0.168647 1.039145 0.288559 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1619(5) 0.5938(4) 0.0454(3) 0.0488(12) Uani 1 1 d . . . . .
H30A H 0.118388 0.653395 0.004548 0.059 Uiso 1 1 calc R U . . .
H30B H 0.169053 0.529709 0.023585 0.059 Uiso 1 1 calc R U . . .
C31 C -0.0001(5) 0.5270(4) 0.1181(3) 0.0499(13) Uani 1 1 d . . . . .
H31A H 0.009404 0.460391 0.099551 0.060 Uiso 1 1 calc R U . . .
H31B H -0.049089 0.581662 0.077378 0.060 Uiso 1 1 calc R U . . .
C39 C 0.3543(4) 0.8631(4) 0.1283(3) 0.0458(12) Uani 1 1 d . . . . .
H39A H 0.427885 0.883691 0.140690 0.055 Uiso 1 1 calc R U . . .
H39B H 0.323950 0.916366 0.076974 0.055 Uiso 1 1 calc R U . . .
C17 C 0.2575(4) 0.1969(5) -0.0257(3) 0.0480(12) Uani 1 1 d . . . . .
H17A H 0.288905 0.148061 -0.056918 0.072 Uiso 1 1 calc R U . . .
H17B H 0.239988 0.269364 -0.063495 0.072 Uiso 1 1 calc R U . . .
H17C H 0.189733 0.169573 0.000924 0.072 Uiso 1 1 calc R U . . .
C43 C 0.1785(5) 0.5708(5) 0.4754(3) 0.0515(13) Uani 1 1 d . . . . .
H43A H 0.097719 0.588516 0.477665 0.062 Uiso 1 1 calc R U . . .
H43B H 0.213965 0.572221 0.528142 0.062 Uiso 1 1 calc R U . . .
C33 C -0.1253(4) 0.5914(4) 0.3037(3) 0.0472(12) Uani 1 1 d . . . . .
H33A H -0.069802 0.554932 0.347946 0.057 Uiso 1 1 calc R U . . .
H33B H -0.188729 0.546552 0.309158 0.057 Uiso 1 1 calc R U . . .
C42 C 0.2038(6) 0.4607(4) 0.4583(3) 0.0612(15) Uani 1 1 d . . . . .
H42A H 0.138739 0.417812 0.469573 0.073 Uiso 1 1 calc R U . . .
H42B H 0.267183 0.419046 0.493313 0.073 Uiso 1 1 calc R U . . .
C44 C 0.2282(6) 0.6486(5) 0.4014(3) 0.0637(16) Uani 1 1 d . . . . .
H44A H 0.190042 0.722263 0.390376 0.076 Uiso 1 1 calc R U . . .
H44B H 0.308035 0.652306 0.411436 0.076 Uiso 1 1 calc R U . . .
O8 O 0.0050(7) 0.8964(7) 0.0624(5) 0.066(2) Uani 0.5 1 d D U P A -1
C46 C -0.0547(13) 0.9965(11) 0.0684(8) 0.0580(16) Uani 0.5 1 d D U P A -1
H46A H -0.027466 1.016184 0.117452 0.070 Uiso 0.5 1 calc R U P A -1
H46B H -0.134714 0.987123 0.074701 0.070 Uiso 0.5 1 calc R U P A -1
C48 C -0.0360(10) 1.0860(10) -0.0104(8) 0.0580(16) Uani 0.5 1 d D U P A -1
H48A H 0.009583 1.140241 0.001708 0.070 Uiso 0.5 1 calc R U P A -1
H48B H -0.107403 1.123016 -0.036021 0.070 Uiso 0.5 1 calc R U P A -1
C47 C 0.0260(12) 1.0261(12) -0.0689(8) 0.0580(16) Uani 0.5 1 d D U P A -1
H47A H -0.025972 1.008111 -0.107539 0.070 Uiso 0.5 1 calc R U P A -1
H47B H 0.082996 1.069598 -0.101015 0.070 Uiso 0.5 1 calc R U P A -1
C45 C 0.0776(9) 0.9255(10) -0.0067(7) 0.0580(16) Uani 0.5 1 d D U P A -1
H45A H 0.088724 0.865387 -0.032831 0.070 Uiso 0.5 1 calc R U P A -1
H45B H 0.150669 0.939300 0.012604 0.070 Uiso 0.5 1 calc R U P A -1


_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
In1 N1 2.351(4) . ?
In1 C11 2.208(4) . ?
In1 C2 2.200(4) . ?
In1 C20 2.206(4) . ?
K1 O5 2.776(3) . ?
K1 O4 2.778(3) . ?
K1 O3 2.775(3) . ?
K1 O2 2.808(3) . ?
K1 O1 2.760(3) . ?
K1 O6 2.804(3) . ?
K1 O7 2.649(4) . ?
K1 O8 2.734(7) . ?
S1 C1 1.717(7) . ?
O5 C29 1.428(5) . ?
O5 C40 1.414(6) . ?
O4 C38 1.430(5) . ?
O4 C39 1.416(5) . ?
O3 C36 1.426(5) . ?
O3 C37 1.420(5) . ?
O2 C35 1.429(6) . ?
O2 C34 1.427(5) . ?
O1 C32 1.428(6) . ?
O1 C33 1.413(6) . ?
O6 C30 1.422(6) . ?
O6 C31 1.422(6) . ?
N1 C1 1.003(6) . ?
C11 C16 1.407(6) . ?
C11 C12 1.409(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.394(5) . ?
C22 C23 1.395(6) . ?
C2 C3 1.410(6) . ?
C2 C7 1.412(5) . ?
C16 C15 1.389(6) . ?
C16 C18 1.519(5) . ?
O7 C41 1.409(6) . ?
O7 C44 1.426(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.395(6) . ?
C4 C5 1.386(6) . ?
C20 C25 1.401(5) . ?
C20 C21 1.404(5) . ?
C3 C9 1.512(5) . ?
C7 C6 1.389(6) . ?
C7 C8 1.516(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(5) . ?
C24 C23 1.388(5) . ?
C5 C6 1.384(6) . ?
C5 C10 1.496(6) . ?
C25 C28 1.516(5) . ?
C21 C26 1.516(6) . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.387(6) . ?
C13 C14 1.377(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C23 C27 1.505(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C12 C19 1.517(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.482(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.494(6) . ?
C14 C17 1.515(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.499(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.500(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.492(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.531(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.496(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.500(7) . ?
C43 C44 1.495(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
O8 C46 1.426(11) . ?
O8 C45 1.413(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C48 1.498(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.533(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C45 1.480(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 In1 N1 102.03(13) . . ?
C2 In1 N1 99.09(14) . . ?
C2 In1 C11 119.46(14) . . ?
C2 In1 C20 116.84(13) . . ?
C20 In1 N1 101.55(13) . . ?
C20 In1 C11 113.27(14) . . ?
O5 K1 O4 62.32(9) . . ?
O5 K1 O2 178.02(10) . . ?
O5 K1 O6 60.07(9) . . ?
O4 K1 O2 116.06(9) . . ?
O4 K1 O6 120.43(10) . . ?
O3 K1 O5 118.80(9) . . ?
O3 K1 O4 59.24(9) . . ?
O3 K1 O2 59.31(9) . . ?
O3 K1 O6 177.29(10) . . ?
O1 K1 O5 120.06(10) . . ?
O1 K1 O4 174.02(10) . . ?
O1 K1 O3 119.97(9) . . ?
O1 K1 O2 61.68(9) . . ?
O1 K1 O6 60.68(10) . . ?
O6 K1 O2 121.80(10) . . ?
O7 K1 O5 95.41(12) . . ?
O7 K1 O4 83.05(12) . . ?
O7 K1 O3 94.26(11) . . ?
O7 K1 O2 85.41(12) . . ?
O7 K1 O1 91.17(13) . . ?
O7 K1 O6 88.33(11) . . ?
O7 K1 O8 172.5(2) . . ?
O8 K1 O5 80.01(17) . . ?
O8 K1 O4 89.5(2) . . ?
O8 K1 O3 82.9(2) . . ?
O8 K1 O2 98.98(18) . . ?
O8 K1 O1 96.3(2) . . ?
O8 K1 O6 94.5(2) . . ?
C29 O5 K1 117.0(3) . . ?
C40 O5 K1 108.0(2) . . ?
C40 O5 C29 111.2(4) . . ?
C38 O4 K1 116.3(2) . . ?
C39 O4 K1 114.0(3) . . ?
C39 O4 C38 112.0(3) . . ?
C36 O3 K1 120.1(3) . . ?
C37 O3 K1 119.3(2) . . ?
C37 O3 C36 112.3(3) . . ?
C35 O2 K1 111.7(2) . . ?
C34 O2 K1 112.1(2) . . ?
C34 O2 C35 112.4(4) . . ?
C32 O1 K1 115.0(3) . . ?
C33 O1 K1 111.5(2) . . ?
C33 O1 C32 112.8(4) . . ?
C30 O6 K1 113.0(3) . . ?
C31 O6 K1 113.5(3) . . ?
C31 O6 C30 112.2(4) . . ?
C1 N1 In1 149.7(4) . . ?
C16 C11 In1 120.4(3) . . ?
C16 C11 C12 117.0(4) . . ?
C12 C11 In1 122.6(3) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C3 C2 In1 120.9(3) . . ?
C3 C2 C7 117.5(4) . . ?
C7 C2 In1 121.6(3) . . ?
C11 C16 C18 121.2(4) . . ?
C15 C16 C11 121.2(4) . . ?
C15 C16 C18 117.6(4) . . ?
C41 O7 K1 136.0(3) . . ?
C41 O7 C44 106.4(4) . . ?
C44 O7 K1 114.5(3) . . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C3 122.2(4) . . ?
C25 C20 In1 121.7(3) . . ?
C25 C20 C21 117.2(3) . . ?
C21 C20 In1 120.9(3) . . ?
C2 C3 C9 122.3(4) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 C9 117.5(4) . . ?
C2 C7 C8 121.2(4) . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 C8 118.4(3) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.5(4) . . ?
C4 C5 C10 121.1(4) . . ?
C6 C5 C4 117.3(4) . . ?
C6 C5 C10 121.6(4) . . ?
C20 C25 C28 121.1(3) . . ?
C24 C25 C20 120.7(3) . . ?
C24 C25 C28 118.1(3) . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 C26 117.9(3) . . ?
C20 C21 C26 120.9(3) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 C7 122.4(4) . . ?
C5 C6 H6 118.8 . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C14 C13 C12 122.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C23 C27 121.1(4) . . ?
C24 C23 C22 116.8(4) . . ?
C24 C23 C27 122.1(4) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C12 C19 120.8(4) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 C19 118.9(4) . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C1 S1 174.1(5) . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C29 H29A 109.9 . . ?
O5 C29 H29B 109.9 . . ?
O5 C29 C30 108.9(4) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
O4 C38 H38A 110.0 . . ?
O4 C38 H38B 110.0 . . ?
O4 C38 C37 108.7(3) . . ?
H38A C38 H38B 108.3 . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
C15 C14 C17 120.3(4) . . ?
C13 C14 C15 117.3(4) . . ?
C13 C14 C17 122.3(4) . . ?
O1 C32 H32A 110.1 . . ?
O1 C32 H32B 110.1 . . ?
O1 C32 C31 107.9(4) . . ?
H32A C32 H32B 108.4 . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
O3 C36 H36A 110.1 . . ?
O3 C36 H36B 110.1 . . ?
O3 C36 C35 108.2(3) . . ?
H36A C36 H36B 108.4 . . ?
C35 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
O2 C35 C36 108.3(4) . . ?
O2 C35 H35A 110.0 . . ?
O2 C35 H35B 110.0 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C34 H34A 109.8 . . ?
O2 C34 H34B 109.8 . . ?
O2 C34 C33 109.5(4) . . ?
H34A C34 H34B 108.2 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C41 H41A 110.5 . . ?
O7 C41 H41B 110.5 . . ?
O7 C41 C42 106.0(4) . . ?
H41A C41 H41B 108.7 . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
O5 C40 H40A 109.7 . . ?
O5 C40 H40B 109.7 . . ?
O5 C40 C39 109.8(4) . . ?
H40A C40 H40B 108.2 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
O3 C37 C38 108.4(3) . . ?
O3 C37 H37A 110.0 . . ?
O3 C37 H37B 110.0 . . ?
C38 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
O6 C30 C29 108.5(4) . . ?
O6 C30 H30A 110.0 . . ?
O6 C30 H30B 110.0 . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O6 C31 C32 108.0(4) . . ?
O6 C31 H31A 110.1 . . ?
O6 C31 H31B 110.1 . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
O4 C39 C40 109.5(4) . . ?
O4 C39 H39A 109.8 . . ?
O4 C39 H39B 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H43A C43 H43B 109.1 . . ?
C42 C43 H43A 111.2 . . ?
C42 C43 H43B 111.2 . . ?
C44 C43 H43A 111.2 . . ?
C44 C43 H43B 111.2 . . ?
C44 C43 C42 102.9(4) . . ?
O1 C33 C34 107.7(4) . . ?
O1 C33 H33A 110.2 . . ?
O1 C33 H33B 110.2 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C41 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
C43 C42 C41 105.0(4) . . ?
C43 C42 H42A 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.8 . . ?
O7 C44 C43 104.8(5) . . ?
O7 C44 H44A 110.8 . . ?
O7 C44 H44B 110.8 . . ?
C43 C44 H44A 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
C46 O8 K1 122.0(7) . . ?
C45 O8 K1 115.0(6) . . ?
C45 O8 C46 106.7(10) . . ?
O8 C46 H46A 110.0 . . ?
O8 C46 H46B 110.0 . . ?
O8 C46 C48 108.5(9) . . ?
H46A C46 H46B 108.4 . . ?
C48 C46 H46A 110.0 . . ?
C48 C46 H46B 110.0 . . ?
C46 C48 H48A 110.8 . . ?
C46 C48 H48B 110.8 . . ?
C46 C48 C47 104.7(8) . . ?
H48A C48 H48B 108.9 . . ?
C47 C48 H48A 110.8 . . ?
C47 C48 H48B 110.8 . . ?
C48 C47 H47A 111.6 . . ?
C48 C47 H47B 111.6 . . ?
H47A C47 H47B 109.4 . . ?
C45 C47 C48 101.1(9) . . ?
C45 C47 H47A 111.6 . . ?
C45 C47 H47B 111.6 . . ?
O8 C45 C47 108.7(10) . . ?
O8 C45 H45A 109.9 . . ?
O8 C45 H45B 109.9 . . ?
C47 C45 H45A 109.9 . . ?
C47 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 C11 C16 C15 175.0(3) . . . . ?
In1 C11 C16 C18 -7.1(5) . . . . ?
In1 C11 C12 C13 -175.2(3) . . . . ?
In1 C11 C12 C19 6.5(5) . . . . ?
In1 C2 C3 C4 -177.1(3) . . . . ?
In1 C2 C3 C9 3.4(5) . . . . ?
In1 C2 C7 C6 177.0(3) . . . . ?
In1 C2 C7 C8 -3.9(5) . . . . ?
In1 C20 C25 C24 178.1(3) . . . . ?
In1 C20 C25 C28 1.0(5) . . . . ?
In1 C20 C21 C22 -176.8(3) . . . . ?
In1 C20 C21 C26 -0.9(5) . . . . ?
K1 O5 C29 C30 42.3(5) . . . . ?
K1 O5 C40 C39 -59.7(4) . . . . ?
K1 O4 C38 C37 50.5(4) . . . . ?
K1 O4 C39 C40 -38.9(5) . . . . ?
K1 O3 C36 C35 -33.5(5) . . . . ?
K1 O3 C37 C38 41.4(4) . . . . ?
K1 O2 C35 C36 -59.6(4) . . . . ?
K1 O2 C34 C33 45.2(4) . . . . ?
K1 O1 C32 C31 -50.1(4) . . . . ?
K1 O1 C33 C34 57.1(4) . . . . ?
K1 O6 C30 C29 54.5(4) . . . . ?
K1 O6 C31 C32 -50.5(4) . . . . ?
K1 O7 C41 C42 -129.5(5) . . . . ?
K1 O7 C44 C43 123.4(4) . . . . ?
K1 O8 C46 C48 147.5(10) . . . . ?
K1 O8 C45 C47 -167.8(10) . . . . ?
O5 C29 C30 O6 -64.2(5) . . . . ?
O5 C40 C39 O4 68.9(5) . . . . ?
O4 C38 C37 O3 -58.9(5) . . . . ?
O3 C36 C35 O2 61.1(5) . . . . ?
O2 C34 C33 O1 -70.3(5) . . . . ?
O1 C32 C31 O6 67.1(5) . . . . ?
C11 C16 C15 C14 -0.2(6) . . . . ?
C2 C7 C6 C5 0.7(6) . . . . ?
C16 C11 C12 C13 2.0(5) . . . . ?
C16 C11 C12 C19 -176.3(4) . . . . ?
C16 C15 C14 C13 3.0(6) . . . . ?
C16 C15 C14 C17 -179.5(4) . . . . ?
O7 C41 C42 C43 -6.2(6) . . . . ?
C4 C5 C6 C7 1.8(6) . . . . ?
C3 C2 C7 C6 -3.1(5) . . . . ?
C3 C2 C7 C8 175.9(3) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C3 C4 C5 C10 178.3(4) . . . . ?
C7 C2 C3 C4 3.0(5) . . . . ?
C7 C2 C3 C9 -176.5(3) . . . . ?
C5 C4 C3 C2 -0.5(6) . . . . ?
C5 C4 C3 C9 179.0(4) . . . . ?
C25 C20 C21 C22 -0.4(6) . . . . ?
C25 C20 C21 C26 175.5(4) . . . . ?
C25 C24 C23 C22 1.3(6) . . . . ?
C25 C24 C23 C27 -175.7(4) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C21 C22 C23 C27 177.1(4) . . . . ?
C21 C20 C25 C24 1.8(6) . . . . ?
C21 C20 C25 C28 -175.4(4) . . . . ?
C8 C7 C6 C5 -178.4(4) . . . . ?
C23 C22 C21 C20 -0.5(6) . . . . ?
C23 C22 C21 C26 -176.6(4) . . . . ?
C23 C24 C25 C20 -2.3(6) . . . . ?
C23 C24 C25 C28 175.0(4) . . . . ?
C18 C16 C15 C14 -178.2(4) . . . . ?
C12 C11 C16 C15 -2.3(5) . . . . ?
C12 C11 C16 C18 175.6(4) . . . . ?
C12 C13 C14 C15 -3.3(6) . . . . ?
C12 C13 C14 C17 179.2(4) . . . . ?
C29 O5 C40 C39 170.6(4) . . . . ?
C38 O4 C39 C40 -173.7(4) . . . . ?
C14 C13 C12 C11 0.8(6) . . . . ?
C14 C13 C12 C19 179.2(4) . . . . ?
C32 O1 C33 C34 -171.7(4) . . . . ?
C36 O3 C37 C38 -170.3(4) . . . . ?
C35 O2 C34 C33 172.0(4) . . . . ?
C34 O2 C35 C36 173.4(4) . . . . ?
C10 C5 C6 C7 -178.4(4) . . . . ?
C41 O7 C44 C43 -40.0(6) . . . . ?
C40 O5 C29 C30 167.1(4) . . . . ?
C37 O3 C36 C35 178.4(4) . . . . ?
C30 O6 C31 C32 179.9(4) . . . . ?
C31 O6 C30 C29 -175.7(4) . . . . ?
C39 O4 C38 C37 -175.9(4) . . . . ?
C33 O1 C32 C31 -179.5(4) . . . . ?
C42 C43 C44 O7 34.4(6) . . . . ?
C44 O7 C41 C42 28.4(6) . . . . ?
C44 C43 C42 C41 -16.9(6) . . . . ?
O8 C46 C48 C47 8(2) . . . . ?
C46 O8 C45 C47 -29.1(13) . . . . ?
C46 C48 C47 C45 -24(2) . . . . ?
C48 C47 C45 O8 32.7(17) . . . . ?
C45 O8 C46 C48 12.4(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
