# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1849020'
_audit_update_record             
;
2018-10-04 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 B K O6'
_chemical_formula_weight         622.62

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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.5831(5)
_cell_length_b                   14.0002(6)
_cell_length_c                   17.5535(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.2770(10)
_cell_angle_gamma                90
_cell_volume                     3339.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8145
_cell_measurement_theta_min      2.490
_cell_measurement_theta_max      24.979

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26212
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.563
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5858
_reflns_number_gt                3981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0899P)²+0.8592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0219(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5858
_refine_ls_number_parameters     571
_refine_ls_number_restraints     895
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.46850(10) 0.80994(19) 0.58738(11) 0.0540(4) Uani 0.817(10) 1 d D U P A 1
O1 O 0.5699(4) 0.9740(5) 0.6833(3) 0.0757(15) Uani 0.573(9) 1 d . U P A 1
O2 O 0.6397(4) 0.8987(3) 0.5678(3) 0.0608(13) Uani 0.573(9) 1 d . U P A 1
O3 O 0.5122(10) 0.7989(7) 0.4436(9) 0.071(2) Uani 0.573(9) 1 d . U P A 1
O4 O 0.3225(7) 0.7569(6) 0.4289(6) 0.0542(14) Uani 0.573(9) 1 d . U P A 1
O5 O 0.2675(5) 0.8182(4) 0.5569(4) 0.0683(14) Uani 0.573(9) 1 d . U P A 1
O6 O 0.3922(8) 0.9152(6) 0.6855(6) 0.0710(19) Uani 0.573(9) 1 d . U P A 1
B1 B 0.42275(18) 0.53756(18) 0.72521(15) 0.0385(6) Uani 1 1 d . . . . .
C1 C 0.31622(16) 0.52890(16) 0.64875(13) 0.0421(6) Uani 1 1 d . . . . .
C2 C 0.30155(18) 0.4639(2) 0.58411(16) 0.0580(7) Uani 1 1 d . . . . .
H2 H 0.3538 0.4249 0.5857 0.070 Uiso 1 1 calc R U . . .
C3 C 0.2139(2) 0.4548(2) 0.51845(18) 0.0722(9) Uani 1 1 d . . . . .
H3 H 0.2088 0.4115 0.4770 0.087 Uiso 1 1 calc R U . . .
C4 C 0.1343(2) 0.5099(2) 0.51452(18) 0.0718(9) Uani 1 1 d . . . . .
H4 H 0.0754 0.5055 0.4701 0.086 Uiso 1 1 calc R U . . .
C5 C 0.14378(19) 0.5713(2) 0.57740(18) 0.0669(8) Uani 1 1 d . . . . .
H5 H 0.0900 0.6077 0.5764 0.080 Uiso 1 1 calc R U . . .
C6 C 0.23173(18) 0.58003(19) 0.64231(16) 0.0526(6) Uani 1 1 d . . . . .
H6 H 0.2349 0.6223 0.6841 0.063 Uiso 1 1 calc R U . . .
C7 C 0.46238(16) 0.42955(15) 0.75878(13) 0.0395(5) Uani 1 1 d . . . . .
C8 C 0.4001(2) 0.35187(18) 0.75276(17) 0.0537(7) Uani 1 1 d . . . . .
H8 H 0.3329 0.3597 0.7245 0.064 Uiso 1 1 calc R U . . .
C9 C 0.4344(3) 0.26309(19) 0.78730(19) 0.0684(8) Uani 1 1 d . . . . .
H9 H 0.3903 0.2131 0.7815 0.082 Uiso 1 1 calc R U . . .
C10 C 0.5323(3) 0.2493(2) 0.82954(18) 0.0725(9) Uani 1 1 d . . . . .
H10 H 0.5554 0.1903 0.8531 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5957(2) 0.3229(2) 0.83681(18) 0.0709(8) Uani 1 1 d . . . . .
H11 H 0.6627 0.3142 0.8655 0.085 Uiso 1 1 calc R U . . .
C12 C 0.56137(19) 0.41060(18) 0.80180(16) 0.0546(7) Uani 1 1 d . . . . .
H12 H 0.6067 0.4593 0.8073 0.066 Uiso 1 1 calc R U . . .
C13 C 0.41334(16) 0.60044(16) 0.80148(13) 0.0403(5) Uani 1 1 d . . . . .
C14 C 0.42897(17) 0.56274(18) 0.87875(14) 0.0474(6) Uani 1 1 d . . . . .
H14 H 0.4457 0.4985 0.8881 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4207(2) 0.6167(2) 0.94227(15) 0.0613(7) Uani 1 1 d . . . . .
H15 H 0.4323 0.5882 0.9928 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3961(2) 0.7107(2) 0.93171(17) 0.0647(8) Uani 1 1 d . . . . .
H16 H 0.3897 0.7465 0.9742 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3807(2) 0.7519(2) 0.85692(17) 0.0646(8) Uani 1 1 d . . . . .
H17 H 0.3647 0.8163 0.8487 0.078 Uiso 1 1 calc R U . . .
C18 C 0.3891(2) 0.69737(18) 0.79356(16) 0.0548(7) Uani 1 1 d . . . . .
H18 H 0.3780 0.7269 0.7435 0.066 Uiso 1 1 calc R U . . .
C19 C 0.50702(16) 0.58715(15) 0.69455(13) 0.0375(5) Uani 1 1 d . . . . .
C20 C 0.57515(19) 0.65327(19) 0.74101(17) 0.0592(7) Uani 1 1 d . . . . .
H20 H 0.5692 0.6760 0.7888 0.071 Uiso 1 1 calc R U . A 1
C21 C 0.6520(2) 0.6872(2) 0.7195(2) 0.0705(8) Uani 1 1 d . . . . .
H21 H 0.6962 0.7311 0.7531 0.085 Uiso 1 1 calc R U . A 1
C22 C 0.6634(2) 0.65686(19) 0.64967(18) 0.0605(7) Uani 1 1 d . . . . .
H22 H 0.7151 0.6790 0.6353 0.073 Uiso 1 1 calc R U . A 1
C23 C 0.5973(2) 0.5937(2) 0.60180(19) 0.0717(9) Uani 1 1 d . . . . .
H23 H 0.6034 0.5722 0.5537 0.086 Uiso 1 1 calc R U . A 1
C24 C 0.5204(2) 0.5605(2) 0.62348(17) 0.0629(8) Uani 1 1 d . . . . .
H24 H 0.4756 0.5182 0.5884 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6604(9) 0.9879(10) 0.6889(9) 0.101(3) Uani 0.573(9) 1 d . U P A 1
H25A H 0.6835 1.0494 0.7142 0.121 Uiso 0.573(9) 1 calc R U P A 1
H25B H 0.7026 0.9386 0.7225 0.121 Uiso 0.573(9) 1 calc R U P A 1
C26 C 0.6629(12) 0.9858(13) 0.6180(10) 0.094(3) Uani 0.573(9) 1 d . U P A 1
H26A H 0.7287 1.0052 0.6228 0.113 Uiso 0.573(9) 1 calc R U P A 1
H26B H 0.6184 1.0351 0.5867 0.113 Uiso 0.573(9) 1 calc R U P A 1
C27 C 0.6474(9) 0.8872(10) 0.5013(8) 0.094(3) Uani 0.573(9) 1 d . U P A 1
H27A H 0.7155 0.8691 0.5140 0.112 Uiso 0.573(9) 1 calc R U P A 1
H27B H 0.6407 0.9506 0.4778 0.112 Uiso 0.573(9) 1 calc R U P A 1
C28 C 0.5965(13) 0.8309(10) 0.4396(10) 0.097(4) Uani 0.573(9) 1 d . U P A 1
H28A H 0.6371 0.7766 0.4382 0.117 Uiso 0.573(9) 1 calc R U P A 1
H28B H 0.5821 0.8659 0.3889 0.117 Uiso 0.573(9) 1 calc R U P A 1
C29 C 0.4543(13) 0.7419(11) 0.3794(9) 0.076(3) Uani 0.573(9) 1 d . U P A 1
H29A H 0.4951 0.6923 0.3696 0.092 Uiso 0.573(9) 1 calc R U P A 1
H29B H 0.4288 0.7806 0.3304 0.092 Uiso 0.573(9) 1 calc R U P A 1
C30 C 0.3718(10) 0.6972(8) 0.3942(6) 0.079(3) Uani 0.573(9) 1 d D U P A 1
H30A H 0.3254 0.6736 0.3426 0.094 Uiso 0.573(9) 1 calc R U P A 1
H30B H 0.3961 0.6426 0.4298 0.094 Uiso 0.573(9) 1 calc R U P A 1
C31 C 0.2502(8) 0.7050(8) 0.4523(8) 0.075(2) Uani 0.573(9) 1 d D U P A 1
H31A H 0.2821 0.6579 0.4940 0.090 Uiso 0.573(9) 1 calc R U P A 1
H31B H 0.2031 0.6728 0.4054 0.090 Uiso 0.573(9) 1 calc R U P A 1
C32 C 0.2010(10) 0.7782(7) 0.4841(8) 0.071(2) Uani 0.573(9) 1 d . U P A 1
H32A H 0.1753 0.8280 0.4435 0.085 Uiso 0.573(9) 1 calc R U P A 1
H32B H 0.1462 0.7497 0.4946 0.085 Uiso 0.573(9) 1 calc R U P A 1
C33 C 0.2375(7) 0.8679(8) 0.6054(8) 0.081(3) Uani 0.573(9) 1 d . U P A 1
H33A H 0.2131 0.8221 0.6350 0.097 Uiso 0.573(9) 1 calc R U P A 1
H33B H 0.1806 0.9034 0.5705 0.097 Uiso 0.573(9) 1 calc R U P A 1
C34 C 0.2991(13) 0.9375(14) 0.6678(12) 0.080(3) Uani 0.573(9) 1 d . U P A 1
H34A H 0.2867 1.0020 0.6463 0.095 Uiso 0.573(9) 1 calc R U P A 1
H34B H 0.2828 0.9344 0.7167 0.095 Uiso 0.573(9) 1 calc R U P A 1
C35 C 0.4477(10) 0.9786(14) 0.7432(8) 0.079(3) Uani 0.573(9) 1 d . U P A 1
H35A H 0.4344 0.9711 0.7932 0.095 Uiso 0.573(9) 1 calc R U P A 1
H35B H 0.4310 1.0435 0.7237 0.095 Uiso 0.573(9) 1 calc R U P A 1
C36 C 0.5567(8) 0.9596(8) 0.7600(5) 0.090(2) Uani 0.573(9) 1 d . U P A 1
H36C H 0.5977 1.0034 0.8011 0.108 Uiso 0.573(9) 1 calc R U P A 1
H36D H 0.5740 0.8947 0.7793 0.108 Uiso 0.573(9) 1 calc R U P A 1
K1A K 0.4552(5) 0.8562(15) 0.5657(7) 0.073(4) Uani 0.183(10) 1 d D U P A 2
O1A O 0.5950(5) 0.9288(6) 0.7115(5) 0.071(2) Uani 0.427(9) 1 d . U P A 2
O2A O 0.6106(8) 0.9368(9) 0.5478(7) 0.105(3) Uani 0.427(9) 1 d . U P A 2
O3A O 0.5194(13) 0.7691(10) 0.4523(11) 0.073(3) Uani 0.427(9) 1 d . U P A 2
O4A O 0.3332(13) 0.7381(12) 0.4418(10) 0.102(4) Uani 0.427(9) 1 d D U P A 2
O5A O 0.2595(7) 0.8630(8) 0.5377(6) 0.084(2) Uani 0.427(9) 1 d . U P A 2
O6A O 0.3921(11) 0.9487(8) 0.6728(9) 0.070(3) Uani 0.427(9) 1 d . U P A 2
C25A C 0.6831(9) 0.9608(11) 0.6925(10) 0.076(3) Uani 0.427(9) 1 d D U P A 2
H25C H 0.7298 0.9084 0.7068 0.092 Uiso 0.427(9) 1 calc R U P A 2
H25D H 0.7134 1.0129 0.7296 0.092 Uiso 0.427(9) 1 calc R U P A 2
C26A C 0.6718(13) 0.9956(14) 0.6016(11) 0.072(3) Uani 0.427(9) 1 d D U P A 2
H26C H 0.6462 1.0603 0.5923 0.086 Uiso 0.427(9) 1 calc R U P A 2
H26D H 0.7354 0.9950 0.5958 0.086 Uiso 0.427(9) 1 calc R U P A 2
C27A C 0.6389(13) 0.9050(12) 0.4797(9) 0.084(3) Uani 0.427(9) 1 d D U P A 2
H27C H 0.7097 0.9113 0.4960 0.101 Uiso 0.427(9) 1 calc R U P A 2
H27D H 0.6090 0.9477 0.4338 0.101 Uiso 0.427(9) 1 calc R U P A 2
C28A C 0.6099(15) 0.8011(11) 0.4504(12) 0.079(3) Uani 0.427(9) 1 d . U P A 2
H28C H 0.6079 0.7956 0.3947 0.094 Uiso 0.427(9) 1 calc R U P A 2
H28D H 0.6613 0.7588 0.4841 0.094 Uiso 0.427(9) 1 calc R U P A 2
C29A C 0.4537(19) 0.7185(15) 0.3900(14) 0.081(4) Uani 0.427(9) 1 d . U P A 2
H29C H 0.4886 0.6692 0.3726 0.097 Uiso 0.427(9) 1 calc R U P A 2
H29D H 0.4232 0.7608 0.3440 0.097 Uiso 0.427(9) 1 calc R U P A 2
C30A C 0.3813(16) 0.6765(11) 0.4122(10) 0.086(4) Uani 0.427(9) 1 d D U P A 2
H30C H 0.3345 0.6450 0.3647 0.103 Uiso 0.427(9) 1 calc R U P A 2
H30D H 0.4111 0.6279 0.4531 0.103 Uiso 0.427(9) 1 calc R U P A 2
C31A C 0.2388(12) 0.7332(12) 0.4486(13) 0.091(4) Uani 0.427(9) 1 d D U P A 2
H31C H 0.1924 0.7140 0.3955 0.110 Uiso 0.427(9) 1 calc R U P A 2
H31D H 0.2414 0.6814 0.4860 0.110 Uiso 0.427(9) 1 calc R U P A 2
C32A C 0.1971(15) 0.8124(11) 0.4738(12) 0.083(4) Uani 0.427(9) 1 d . U P A 2
H32C H 0.1700 0.8553 0.4276 0.100 Uiso 0.427(9) 1 calc R U P A 2
H32D H 0.1428 0.7899 0.4886 0.100 Uiso 0.427(9) 1 calc R U P A 2
C33A C 0.2254(10) 0.8990(10) 0.5889(10) 0.078(3) Uani 0.427(9) 1 d D U P A 2
H33C H 0.1761 0.8552 0.5934 0.094 Uiso 0.427(9) 1 calc R U P A 2
H33D H 0.1914 0.9574 0.5650 0.094 Uiso 0.427(9) 1 calc R U P A 2
C34A C 0.2892(18) 0.9206(18) 0.6686(15) 0.074(4) Uani 0.427(9) 1 d . U P A 2
H34C H 0.2942 0.8655 0.7034 0.088 Uiso 0.427(9) 1 calc R U P A 2
H34D H 0.2615 0.9727 0.6897 0.088 Uiso 0.427(9) 1 calc R U P A 2
C35A C 0.4690(14) 0.9690(19) 0.7539(11) 0.076(4) Uani 0.427(9) 1 d D U P A 2
H35C H 0.4449 1.0161 0.7826 0.091 Uiso 0.427(9) 1 calc R U P A 2
H35D H 0.4845 0.9111 0.7864 0.091 Uiso 0.427(9) 1 calc R U P A 2
C36A C 0.5547(9) 1.0038(8) 0.7433(8) 0.078(3) Uani 0.427(9) 1 d D U P A 2
H36A H 0.5382 1.0575 0.7058 0.094 Uiso 0.427(9) 1 calc R U P A 2
H36B H 0.6020 1.0251 0.7953 0.094 Uiso 0.427(9) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O5 2.785(6) . ?
K1 O6 2.787(10) . ?
K1 O3 2.823(15) . ?
K1 O1 2.914(6) . ?
K1 O2 2.918(5) . ?
K1 O4 2.920(9) . ?
K1 C21 3.315(4) . ?
K1 C20 3.385(4) . ?
K1 C22 3.407(4) . ?
K1 C36 3.521(9) . ?
K1 C23 3.523(4) . ?
K1 C31 3.527(10) . ?
O1 C25 1.301(14) . ?
O1 C36 1.442(13) . ?
O2 C27 1.224(13) . ?
O2 C26 1.470(18) . ?
O3 C28 1.33(2) . ?
O3 C29 1.388(19) . ?
O4 C30 1.380(11) . ?
O4 C31 1.457(16) . ?
O5 C33 1.292(12) . ?
O5 C32 1.410(13) . ?
O6 C34 1.32(2) . ?
O6 C35 1.369(17) . ?
B1 C1 1.648(3) . ?
B1 C13 1.649(3) . ?
B1 C7 1.650(3) . ?
B1 C19 1.662(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.409(3) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.391(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.394(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.395(3) . ?
C13 C18 1.397(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.382(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.353(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.26(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.33(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.46(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.471(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.50(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.532(18) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?
K1A O2A 2.649(14) . ?
K1A O6A 2.704(16) . ?
K1A O5A 2.717(11) . ?
K1A O3A 2.77(2) . ?
K1A O4A 2.797(18) . ?
K1A O1A 2.820(9) . ?
K1A C26A 3.52(3) 3_676 ?
K1A C31A 3.528(14) . ?
O1A C36A 1.414(15) . ?
O1A C25A 1.507(16) . ?
O2A C26A 1.325(19) . ?
O2A C27A 1.469(18) . ?
O3A C29A 1.36(3) . ?
O3A C28A 1.41(3) . ?
O4A C30A 1.331(16) . ?
O4A C31A 1.43(3) . ?
O5A C33A 1.278(16) . ?
O5A C32A 1.359(19) . ?
O6A C35A 1.49(2) . ?
O6A C34A 1.53(3) . ?
C25A C26A 1.62(2) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C26A K1A 3.52(3) 3_676 ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C27A C28A 1.55(3) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C29A C30A 1.38(3) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C31A C32A 1.41(2) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C33A C34A 1.40(3) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C35A C36A 1.41(2) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C36A H36A 0.9700 . ?
C36A H36B 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
O5 K1 O6 57.9(3) . . ?
O5 K1 O3 113.2(3) . . ?
O6 K1 O3 148.4(3) . . ?
O5 K1 O1 110.88(18) . . ?
O6 K1 O1 57.2(2) . . ?
O3 K1 O1 109.2(3) . . ?
O5 K1 O2 147.7(2) . . ?
O6 K1 O2 113.4(2) . . ?
O3 K1 O2 55.8(3) . . ?
O1 K1 O2 57.05(16) . . ?
O5 K1 O4 58.3(2) . . ?
O6 K1 O4 114.0(3) . . ?
O3 K1 O4 57.1(3) . . ?
O1 K1 O4 142.5(2) . . ?
O2 K1 O4 110.8(2) . . ?
O5 K1 C21 133.04(16) . . ?
O6 K1 C21 104.1(2) . . ?
O3 K1 C21 102.1(2) . . ?
O1 K1 C21 83.84(15) . . ?
O2 K1 C21 78.17(11) . . ?
O4 K1 C21 131.22(17) . . ?
O5 K1 C20 109.12(15) . . ?
O6 K1 C20 91.2(2) . . ?
O3 K1 C20 119.3(2) . . ?
O1 K1 C20 93.44(15) . . ?
O2 K1 C20 101.78(11) . . ?
O4 K1 C20 124.03(18) . . ?
C21 K1 C20 23.92(7) . . ?
O5 K1 C22 141.74(16) . . ?
O6 K1 C22 127.4(2) . . ?
O3 K1 C22 79.6(2) . . ?
O1 K1 C22 96.95(15) . . ?
O2 K1 C22 69.88(11) . . ?
O4 K1 C22 112.37(17) . . ?
C21 K1 C22 23.33(7) . . ?
C20 K1 C22 41.25(7) . . ?
O5 K1 C36 99.8(2) . . ?
O6 K1 C36 42.0(3) . . ?
O3 K1 C36 132.2(3) . . ?
O1 K1 C36 23.5(3) . . ?
O2 K1 C36 77.7(2) . . ?
O4 K1 C36 152.1(2) . . ?
C21 K1 C36 75.91(18) . . ?
C20 K1 C36 77.36(18) . . ?
C22 K1 C36 95.54(19) . . ?
O5 K1 C23 123.10(15) . . ?
O6 K1 C23 137.0(2) . . ?
O3 K1 C23 74.3(2) . . ?
O1 K1 C23 119.36(15) . . ?
O2 K1 C23 85.29(11) . . ?
O4 K1 C23 92.02(16) . . ?
C21 K1 C23 39.66(8) . . ?
C20 K1 C23 46.14(7) . . ?
C22 K1 C23 22.43(7) . . ?
C36 K1 C23 115.52(19) . . ?
O5 K1 C31 42.1(2) . . ?
O6 K1 C31 99.8(3) . . ?
O3 K1 C31 79.5(3) . . ?
O1 K1 C31 149.5(2) . . ?
O2 K1 C31 134.5(3) . . ?
O4 K1 C31 23.8(3) . . ?
C21 K1 C31 123.9(2) . . ?
C20 K1 C31 107.9(2) . . ?
C22 K1 C31 113.5(2) . . ?
C36 K1 C31 141.7(3) . . ?
C23 K1 C31 91.0(2) . . ?
C25 O1 C36 115.2(9) . . ?
C25 O1 K1 116.7(6) . . ?
C36 O1 K1 102.6(6) . . ?
C27 O2 C26 126.9(9) . . ?
C27 O2 K1 115.7(7) . . ?
C26 O2 K1 107.7(6) . . ?
C28 O3 C29 116.9(14) . . ?
C28 O3 K1 122.7(10) . . ?
C29 O3 K1 119.2(10) . . ?
C30 O4 C31 111.6(9) . . ?
C30 O4 K1 105.0(6) . . ?
C31 O4 K1 102.1(7) . . ?
C33 O5 C32 121.7(9) . . ?
C33 O5 K1 118.7(6) . . ?
C32 O5 K1 119.1(6) . . ?
C34 O6 C35 107.6(12) . . ?
C34 O6 K1 126.1(10) . . ?
C35 O6 K1 122.7(8) . . ?
C1 B1 C13 111.65(17) . . ?
C1 B1 C7 109.14(18) . . ?
C13 B1 C7 108.72(18) . . ?
C1 B1 C19 110.87(18) . . ?
C13 B1 C19 109.22(18) . . ?
C7 B1 C19 107.11(17) . . ?
C6 C1 C2 113.3(2) . . ?
C6 C1 B1 124.9(2) . . ?
C2 C1 B1 121.8(2) . . ?
C3 C2 C1 123.7(3) . . ?
C3 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 123.5(2) . . ?
C5 C6 H6 118.3 . . ?
C1 C6 H6 118.3 . . ?
C12 C7 C8 114.3(2) . . ?
C12 C7 B1 121.9(2) . . ?
C8 C7 B1 123.6(2) . . ?
C9 C8 C7 122.7(3) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 123.2(3) . . ?
C11 C12 H12 118.4 . . ?
C7 C12 H12 118.4 . . ?
C14 C13 C18 114.2(2) . . ?
C14 C13 B1 123.7(2) . . ?
C18 C13 B1 122.0(2) . . ?
C15 C14 C13 123.0(2) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 118.6(2) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 123.1(2) . . ?
C17 C18 H18 118.5 . . ?
C13 C18 H18 118.5 . . ?
C24 C19 C20 113.9(2) . . ?
C24 C19 B1 122.9(2) . . ?
C20 C19 B1 123.01(19) . . ?
C19 C20 C21 123.0(2) . . ?
C19 C20 K1 86.56(15) . . ?
C21 C20 K1 75.21(18) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
K1 C20 H20 109.3 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 K1 82.14(19) . . ?
C20 C21 K1 80.87(18) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
K1 C21 H21 107.4 . . ?
C23 C22 C21 118.1(2) . . ?
C23 C22 K1 83.60(18) . . ?
C21 C22 K1 74.53(18) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
K1 C22 H22 111.6 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 K1 73.97(17) . . ?
C24 C23 K1 81.09(19) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
K1 C23 H23 115.9 . . ?
C19 C24 C23 123.3(2) . . ?
C19 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C26 C25 O1 108.3(12) . . ?
C26 C25 H25A 110.0 . . ?
O1 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
O1 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 O2 121.9(13) . . ?
C25 C26 H26A 106.9 . . ?
O2 C26 H26A 106.9 . . ?
C25 C26 H26B 106.9 . . ?
O2 C26 H26B 106.9 . . ?
H26A C26 H26B 106.7 . . ?
O2 C27 C28 129.8(13) . . ?
O2 C27 H27A 104.8 . . ?
C28 C27 H27A 104.8 . . ?
O2 C27 H27B 104.8 . . ?
C28 C27 H27B 104.8 . . ?
H27A C27 H27B 105.8 . . ?
C27 C28 O3 114.1(14) . . ?
C27 C28 H28A 108.7 . . ?
O3 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
O3 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
O3 C29 C30 113.7(13) . . ?
O3 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
O3 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O4 C30 C29 114.4(11) . . ?
O4 C30 K1 52.9(5) . . ?
C29 C30 K1 84.9(7) . . ?
O4 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
K1 C30 H30A 161.3 . . ?
O4 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
K1 C30 H30B 78.9 . . ?
H30A C30 H30B 107.6 . . ?
O4 C31 C32 105.2(9) . . ?
O4 C31 K1 54.1(5) . . ?
C32 C31 K1 84.3(7) . . ?
O4 C31 H31A 110.7 . . ?
C32 C31 H31A 110.7 . . ?
K1 C31 H31A 72.9 . . ?
O4 C31 H31B 110.7 . . ?
C32 C31 H31B 110.7 . . ?
K1 C31 H31B 162.1 . . ?
H31A C31 H31B 108.8 . . ?
O5 C32 C31 110.6(10) . . ?
O5 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
O5 C33 C34 125.1(10) . . ?
O5 C33 H33A 106.0 . . ?
C34 C33 H33A 106.0 . . ?
O5 C33 H33B 106.0 . . ?
C34 C33 H33B 106.0 . . ?
H33A C33 H33B 106.3 . . ?
O6 C34 C33 108.2(14) . . ?
O6 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
O6 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
O6 C35 C36 108.8(11) . . ?
O6 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
O6 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
O1 C36 C35 106.1(9) . . ?
O1 C36 K1 53.9(4) . . ?
C35 C36 K1 84.7(6) . . ?
O1 C36 H36C 110.5 . . ?
C35 C36 H36C 110.5 . . ?
K1 C36 H36C 161.8 . . ?
O1 C36 H36D 110.5 . . ?
C35 C36 H36D 110.5 . . ?
K1 C36 H36D 73.2 . . ?
H36C C36 H36D 108.7 . . ?
O2A K1A O6A 113.6(5) . . ?
O2A K1A O5A 148.4(10) . . ?
O6A K1A O5A 60.6(4) . . ?
O2A K1A O3A 64.9(4) . . ?
O6A K1A O3A 177.5(10) . . ?
O5A K1A O3A 119.5(5) . . ?
O2A K1A O4A 119.3(5) . . ?
O6A K1A O4A 122.8(5) . . ?
O5A K1A O4A 63.2(5) . . ?
O3A K1A O4A 57.8(5) . . ?
O2A K1A O1A 65.6(3) . . ?
O6A K1A O1A 60.9(4) . . ?
O5A K1A O1A 121.2(3) . . ?
O3A K1A O1A 119.3(5) . . ?
O4A K1A O1A 164.8(10) . . ?
O2A K1A C26A 82.2(7) . 3_676 ?
O6A K1A C26A 95.1(7) . 3_676 ?
O5A K1A C26A 68.2(5) . 3_676 ?
O3A K1A C26A 82.7(6) . 3_676 ?
O4A K1A C26A 72.9(5) . 3_676 ?
O1A K1A C26A 122.2(8) . 3_676 ?
O2A K1A C31A 139.6(6) . . ?
O6A K1A C31A 100.4(5) . . ?
O5A K1A C31A 41.6(4) . . ?
O3A K1A C31A 80.2(5) . . ?
O4A K1A C31A 22.5(5) . . ?
O1A K1A C31A 154.7(6) . . ?
C26A K1A C31A 73.3(5) 3_676 . ?
C36A O1A C25A 112.2(9) . . ?
C36A O1A K1A 111.0(8) . . ?
C25A O1A K1A 107.5(7) . . ?
C26A O2A C27A 116.9(12) . . ?
C26A O2A K1A 124.4(9) . . ?
C27A O2A K1A 118.2(8) . . ?
C29A O3A C28A 122.6(19) . . ?
C29A O3A K1A 119.0(15) . . ?
C28A O3A K1A 116.2(11) . . ?
C30A O4A C31A 131.5(18) . . ?
C30A O4A K1A 114.2(12) . . ?
C31A O4A K1A 109.0(12) . . ?
C33A O5A C32A 118.1(13) . . ?
C33A O5A K1A 122.5(8) . . ?
C32A O5A K1A 118.4(10) . . ?
C35A O6A C34A 118.8(16) . . ?
C35A O6A K1A 115.4(11) . . ?
C34A O6A K1A 114.9(12) . . ?
O1A C25A C26A 121.1(11) . . ?
O1A C25A H25C 107.0 . . ?
C26A C25A H25C 107.0 . . ?
O1A C25A H25D 107.0 . . ?
C26A C25A H25D 107.0 . . ?
H25C C25A H25D 106.8 . . ?
O2A C26A C25A 108.4(12) . . ?
O2A C26A K1A 76.0(10) . 3_676 ?
C25A C26A K1A 146.5(11) . 3_676 ?
O2A C26A H26C 110.0 . . ?
C25A C26A H26C 110.0 . . ?
K1A C26A H26C 42.0 3_676 . ?
O2A C26A H26D 110.0 . . ?
C25A C26A H26D 110.0 . . ?
K1A C26A H26D 98.7 3_676 . ?
H26C C26A H26D 108.4 . . ?
O2A C27A C28A 115.5(12) . . ?
O2A C27A H27C 108.4 . . ?
C28A C27A H27C 108.4 . . ?
O2A C27A H27D 108.4 . . ?
C28A C27A H27D 108.4 . . ?
H27C C27A H27D 107.5 . . ?
O3A C28A C27A 115.9(14) . . ?
O3A C28A H28C 108.3 . . ?
C27A C28A H28C 108.3 . . ?
O3A C28A H28D 108.3 . . ?
C27A C28A H28D 108.3 . . ?
H28C C28A H28D 107.4 . . ?
O3A C29A C30A 112.4(19) . . ?
O3A C29A H29C 109.1 . . ?
C30A C29A H29C 109.1 . . ?
O3A C29A H29D 109.1 . . ?
C30A C29A H29D 109.1 . . ?
H29C C29A H29D 107.8 . . ?
O4A C30A C29A 113.5(17) . . ?
O4A C30A H30C 108.9 . . ?
C29A C30A H30C 108.9 . . ?
O4A C30A H30D 108.9 . . ?
C29A C30A H30D 108.9 . . ?
H30C C30A H30D 107.7 . . ?
C32A C31A O4A 121.8(15) . . ?
C32A C31A K1A 80.2(10) . . ?
O4A C31A K1A 48.6(8) . . ?
C32A C31A H31C 106.9 . . ?
O4A C31A H31C 106.9 . . ?
K1A C31A H31C 149.2 . . ?
C32A C31A H31D 106.9 . . ?
O4A C31A H31D 106.9 . . ?
K1A C31A H31D 99.4 . . ?
H31C C31A H31D 106.7 . . ?
O5A C32A C31A 115.6(15) . . ?
O5A C32A H32C 108.4 . . ?
C31A C32A H32C 108.4 . . ?
O5A C32A H32D 108.4 . . ?
C31A C32A H32D 108.4 . . ?
H32C C32A H32D 107.4 . . ?
O5A C33A C34A 120.0(15) . . ?
O5A C33A H33C 107.3 . . ?
C34A C33A H33C 107.3 . . ?
O5A C33A H33D 107.3 . . ?
C34A C33A H33D 107.3 . . ?
H33C C33A H33D 106.9 . . ?
C33A C34A O6A 113(2) . . ?
C33A C34A H34C 109.0 . . ?
O6A C34A H34C 109.0 . . ?
C33A C34A H34D 109.0 . . ?
O6A C34A H34D 109.0 . . ?
H34C C34A H34D 107.8 . . ?
C36A C35A O6A 109.6(15) . . ?
C36A C35A H35C 109.7 . . ?
O6A C35A H35C 109.7 . . ?
C36A C35A H35D 109.7 . . ?
O6A C35A H35D 109.7 . . ?
H35C C35A H35D 108.2 . . ?
O1A C36A C35A 108.1(12) . . ?
O1A C36A H36A 110.1 . . ?
C35A C36A H36A 110.1 . . ?
O1A C36A H36B 110.1 . . ?
C35A C36A H36B 110.1 . . ?
H36A C36A H36B 108.4 . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1863437'
_audit_update_record             
;
2018-08-22 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_audit_creation_date             2018-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34.1 H40.2 B K0.84 O5.05, 0.16(C12 H24 K O6)'
_chemical_formula_sum            'C36 H44 B K O6'
_chemical_formula_weight         622.62
_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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.6855(10)
_cell_length_b                   14.1873(12)
_cell_length_c                   17.7565(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.078(2)
_cell_angle_gamma                90
_cell_volume                     3452.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.412
_cell_measurement_theta_min      2.458
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1146 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.8290.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27080
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                2990
_reflns_number_total             6034
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0069(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         6034
_refine_ls_number_restraints     784
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+1.4368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O5A-C33A
 1.43 with sigma of 0.02
 C34A-C33A
 1.5 with sigma of 0.02
 C34A-O6A
 1.45 with sigma of 0.02
 O6A-C35A
 1.45 with sigma of 0.02
 C35A-C36A
 1.5 with sigma of 0.02
 C36A-O1A
 1.45 with sigma of 0.02
 O1A-C25A
 1.45 with sigma of 0.02
 C25A-C26A
 1.45 with sigma of 0.02
 C26A-O2A
 1.45 with sigma of 0.02
 O2A-C27A
 1.45 with sigma of 0.02
 C27A-C28A
 1.5 with sigma of 0.02
 C28A-O3A
 1.45 with sigma of 0.02
 C29A-O3A
 1.45 with sigma of 0.02
 C29A-C30A
 0.5 with sigma of 0.02
 C30A-O4A
 1.45 with sigma of 0.02
 O4A-C31A
 1.45 with sigma of 0.02
 C31A-C32A
 1.45 with sigma of 0.02
 C32A-O5A
 1.45 with sigma of 0.02
 O6-C34
 1.45 with sigma of 0.02
 C36A-K1A
 3.65 with sigma of 0.02
 K1A-C34A
 3.65 with sigma of 0.02
 O6A-K1A
 2.86 with sigma of 0.02
 K1A-O1A
 2.86 with sigma of 0.02
 K1A-O2A
 2.86 with sigma of 0.02
 K1A-O3A
 2.86 with sigma of 0.02
 O4A-K1A
 2.86 with sigma of 0.02
 C32A-K1A
 3.65 with sigma of 0.02
 K1A-C31A
 3.65 with sigma of 0.02
 K1A-C25A
 3.65 with sigma of 0.02
 O3A-C30A
 2.45 with sigma of 0.02
 C29A-O4A
 2.45 with sigma of 0.02
 C27A-K1A
 3.65 with sigma of 0.02
 O2A-C25A
 2.38 with sigma of 0.02
 O1A-C35A
 2.36 with sigma of 0.02
 O6A-C36A
 2.36 with sigma of 0.02
 C36A-C35A
 1.5 with sigma of 0.02
 O1A-C36A
 1.45 with sigma of 0.02
 C35A-O6A
 1.45 with sigma of 0.02
 K1A-C33A
 3.65 with sigma of 0.02
 K1A-C29A
 3.65 with sigma of 0.02
 C30A-K1A
 3.65 with sigma of 0.02
 C28A-K1A
 3.65 with sigma of 0.02
 C26A-K1A
 3.65 with sigma of 0.02
 C30A-C29A
 1.55 with sigma of 0.02
3. Rigid bond restraints
 K1, O2, O5, O4, O6, O1, O3, C26, C34, C33, C25, C27, C32, C30, C36, C31, C29,
 C35, C28, K1A, O2A, O5A, O4A, O6A, O1A, O3A, C26A, C34A, C33A, C25A, C27A,
 C32A, C30A, C36A, C31A, C29A, C35A, C28A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
K1 \\sim O2 \\sim O5 \\sim O4 \\sim O6 \\sim O1 \\sim O3 \\sim C26 \\sim C34
\\sim C33 \\sim C25 \\sim C27 \\sim C32 \\sim C30 \\sim C36 \\sim C31 \\sim C29
\\sim C35 \\sim C28 \\sim K1A \\sim O2A \\sim O5A \\sim O4A \\sim O6A \\sim O1A
\\sim O3A \\sim C26A \\sim C34A \\sim C33A \\sim C25A \\sim C27A \\sim C32A
\\sim C30A \\sim C36A \\sim C31A \\sim C29A \\sim C35A \\sim C28A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C26A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) = Uanis(C30A)
Uanis(C29) = Uanis(C29A)
5. Others
 Sof(K1A)=Sof(O2A)=Sof(O5A)=Sof(O4A)=Sof(O6A)=Sof(O1A)=Sof(O3A)=Sof(C26A)=
 Sof(H26C)=Sof(H26D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C33A)=Sof(H33C)=
 Sof(H33D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=
 Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C36A)=
 Sof(H36C)=Sof(H36D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(1)
 Sof(K1)=Sof(O2)=Sof(O5)=Sof(O4)=Sof(O6)=Sof(O1)=Sof(O3)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C25)=
 Sof(H25A)=Sof(H25B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C34(H34A,H34B), C33(H33A,H33B), C25(H25A,H25B), C27(H27A,
 H27B), C32(H32A,H32B), C30(H30A,H30B), C36(H36A,H36B), C31(H31A,H31B),
 C29(H29A,H29B), C35(H35A,H35B), C28(H28A,H28B), C26A(H26C,H26D), C34A(H34C,
 H34D), C33A(H33C,H33D), C25A(H25C,H25D), C27A(H27C,H27D), C32A(H32C,H32D),
 C30A(H30C,H30D), C36A(H36C,H36D), C31A(H31C,H31D), C29A(H29C,H29D), C35A(H35C,
 H35D), C28A(H28C,H28D)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C14(H14), C9(H9), C18(H18), C20(H20), C5(H5), C22(H22),
 C11(H11), C2(H2), C4(H4), C24(H24), C15(H15), C16(H16), C8(H8), C10(H10),
 C3(H3), C17(H17), C23(H23), C21(H21)
;
_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
K1 K 0.53064(13) 0.80580(12) 0.41109(11) 0.0897(5) Uani 0.842(4) 1 d . U P A 1
C19 C 0.4931(2) 0.5807(2) 0.30469(19) 0.0605(8) Uani 1 1 d . . . . .
C1 C 0.5864(2) 0.5948(2) 0.1997(2) 0.0649(9) Uani 1 1 d . . . . .
C13 C 0.6819(2) 0.5239(2) 0.3498(2) 0.0675(9) Uani 1 1 d . . . . .
C7 C 0.5385(2) 0.4252(2) 0.2412(2) 0.0630(9) Uani 1 1 d . . . . .
C12 C 0.6008(3) 0.3501(3) 0.2466(3) 0.0871(12) Uani 1 1 d . . . . .
H12 H 0.6674 0.3590 0.2741 0.104 Uiso 1 1 calc R . . . .
C6 C 0.5702(3) 0.5592(3) 0.1229(2) 0.0779(10) Uani 1 1 d . . . . .
H6 H 0.5532 0.4960 0.1129 0.093 Uiso 1 1 calc R . . . .
C14 C 0.7658(3) 0.5727(3) 0.3552(2) 0.0879(12) Uani 1 1 d . . . . .
H14 H 0.7629 0.6140 0.3137 0.105 Uiso 1 1 calc R . . . .
C9 C 0.4414(3) 0.4048(3) 0.2000(2) 0.0899(12) Uani 1 1 d . . . . .
H9 H 0.3956 0.4520 0.1947 0.108 Uiso 1 1 calc R . . . .
C18 C 0.6962(3) 0.4618(3) 0.4140(3) 0.0973(13) Uani 1 1 d . . . . .
H18 H 0.6437 0.4248 0.4134 0.117 Uiso 1 1 calc R . . . .
O2 O 0.6072(4) 0.9222(4) 0.3201(3) 0.1473(17) Uani 0.842(4) 1 d . U P A 1
O5 O 0.4850(4) 0.7870(5) 0.5521(3) 0.1416(18) Uani 0.842(4) 1 d . U P A 1
O4 O 0.3684(4) 0.9035(4) 0.4357(4) 0.1459(17) Uani 0.842(4) 1 d . U P A 1
C20 C 0.4246(3) 0.6447(3) 0.2595(3) 0.0925(12) Uani 1 1 d . . . . .
H20 H 0.4289 0.6667 0.2115 0.111 Uiso 1 1 calc R . . A .
C5 C 0.5782(3) 0.6131(4) 0.0605(2) 0.0986(13) Uani 1 1 d . . . . .
H5 H 0.5667 0.5857 0.0103 0.118 Uiso 1 1 calc R . . . .
O6 O 0.6709(4) 0.7502(3) 0.5646(3) 0.1337(15) Uani 0.842(4) 1 d D U P A 1
C22 C 0.3386(3) 0.6497(3) 0.3501(3) 0.0955(13) Uani 1 1 d . . . . .
H22 H 0.2876 0.6719 0.3645 0.115 Uiso 1 1 calc R . . A .
C11 C 0.5689(4) 0.2626(3) 0.2132(3) 0.1060(15) Uani 1 1 d . . . . .
H11 H 0.6138 0.2144 0.2189 0.127 Uiso 1 1 calc R . . . .
C2 C 0.6104(3) 0.6902(3) 0.2079(2) 0.0901(12) Uani 1 1 d . . . . .
H2 H 0.6211 0.7191 0.2573 0.108 Uiso 1 1 calc R . . . .
C4 C 0.6028(4) 0.7054(4) 0.0719(3) 0.1074(14) Uani 1 1 d . . . . .
H4 H 0.6083 0.7415 0.0300 0.129 Uiso 1 1 calc R . . . .
B1 B 0.5769(3) 0.5324(3) 0.2747(2) 0.0605(10) Uani 1 1 d . . . . .
C24 C 0.4792(3) 0.5559(3) 0.3749(3) 0.1002(14) Uani 1 1 d . . . . .
H24 H 0.5239 0.5146 0.4098 0.120 Uiso 1 1 calc R . . . .
O1 O 0.7313(3) 0.8319(4) 0.4500(3) 0.1540(18) Uani 0.842(4) 1 d . U P A 1
C15 C 0.8530(3) 0.5634(4) 0.4186(3) 0.1126(15) Uani 1 1 d . . . . .
H15 H 0.9068 0.5981 0.4187 0.135 Uiso 1 1 calc R . . . .
C16 C 0.8619(3) 0.5044(5) 0.4809(3) 0.1189(17) Uani 1 1 d . . . . .
H16 H 0.9204 0.5000 0.5246 0.143 Uiso 1 1 calc R . . . .
C8 C 0.4088(4) 0.3175(4) 0.1661(3) 0.1149(16) Uani 1 1 d . . . . .
H8 H 0.3425 0.3074 0.1388 0.138 Uiso 1 1 calc R . . . .
C10 C 0.4733(5) 0.2468(4) 0.1725(3) 0.1159(17) Uani 1 1 d . . . . .
H10 H 0.4519 0.1883 0.1492 0.139 Uiso 1 1 calc R . . . .
C3 C 0.6192(3) 0.7445(3) 0.1452(3) 0.1092(15) Uani 1 1 d . . . . .
H3 H 0.6364 0.8078 0.1538 0.131 Uiso 1 1 calc R . . . .
C17 C 0.7829(4) 0.4517(4) 0.4780(3) 0.1192(17) Uani 1 1 d . . . . .
H17 H 0.7877 0.4092 0.5191 0.143 Uiso 1 1 calc R . . . .
C23 C 0.4040(4) 0.5880(4) 0.3969(3) 0.1119(15) Uani 1 1 d . . . . .
H23 H 0.3983 0.5668 0.4446 0.134 Uiso 1 1 calc R . . . .
C21 C 0.3492(3) 0.6778(3) 0.2825(3) 0.1088(15) Uani 1 1 d . . . . .
H21 H 0.3050 0.7210 0.2495 0.131 Uiso 1 1 calc R . . A .
O3 O 0.4212(4) 0.9503(5) 0.3062(4) 0.186(2) Uani 0.842(4) 1 d . U P A 1
C26 C 0.7053(5) 0.9283(6) 0.3347(5) 0.133(2) Uani 0.842(4) 1 d . U P A 1
H26A H 0.7236 0.9943 0.3382 0.159 Uiso 0.842(4) 1 calc R . P A 1
H26B H 0.7181 0.9013 0.2893 0.159 Uiso 0.842(4) 1 calc R . P A 1
C34 C 0.6245(6) 0.6952(6) 0.6024(6) 0.147(3) Uani 0.842(4) 1 d D U P A 1
H34A H 0.6703 0.6803 0.6559 0.177 Uiso 0.842(4) 1 calc R . P A 1
H34B H 0.6065 0.6364 0.5729 0.177 Uiso 0.842(4) 1 calc R . P A 1
C33 C 0.5396(7) 0.7348(8) 0.6101(6) 0.145(3) Uani 0.842(4) 1 d . U P A 1
H33A H 0.4999 0.6835 0.6173 0.174 Uiso 0.842(4) 1 calc R . P A 1
H33B H 0.5599 0.7721 0.6592 0.174 Uiso 0.842(4) 1 calc R . P A 1
C25 C 0.7641(6) 0.8827(7) 0.4055(6) 0.152(3) Uani 0.842(4) 1 d . U P A 1
H25A H 0.8083 0.8427 0.3903 0.183 Uiso 0.842(4) 1 calc R . P A 1
H25B H 0.8040 0.9313 0.4404 0.183 Uiso 0.842(4) 1 calc R . P A 1
C27 C 0.5470(7) 0.9725(6) 0.2592(5) 0.144(3) Uani 0.842(4) 1 d . U P A 1
H27A H 0.5559 0.9524 0.2101 0.173 Uiso 0.842(4) 1 calc R . P A 1
H27B H 0.5672 1.0380 0.2681 0.173 Uiso 0.842(4) 1 calc R . P A 1
C32 C 0.3948(7) 0.8158(7) 0.5515(5) 0.152(3) Uani 0.842(4) 1 d . U P A 1
H32A H 0.3998 0.8300 0.6063 0.182 Uiso 0.842(4) 1 calc R . P A 1
H32B H 0.3485 0.7645 0.5319 0.182 Uiso 0.842(4) 1 calc R . P A 1
C30 C 0.3324(6) 0.9835(6) 0.3886(6) 0.147(2) Uani 0.842(4) 1 d . U P A 1
H30A H 0.2648 0.9930 0.3830 0.177 Uiso 0.842(4) 1 calc R . P A 1
H30B H 0.3692 1.0381 0.4159 0.177 Uiso 0.842(4) 1 calc R . P A 1
C36 C 0.7956(5) 0.7861(7) 0.5192(5) 0.154(3) Uani 0.842(4) 1 d . U P A 1
H36A H 0.8458 0.7545 0.5051 0.185 Uiso 0.842(4) 1 calc R . P A 1
H36B H 0.8273 0.8332 0.5598 0.185 Uiso 0.842(4) 1 calc R . P A 1
C31 C 0.3602(9) 0.8940(10) 0.5038(9) 0.167(4) Uani 0.842(4) 1 d . U P A 1
H31A H 0.2912 0.8986 0.4949 0.200 Uiso 0.842(4) 1 calc R . P A 1
H31B H 0.3913 0.9484 0.5359 0.200 Uiso 0.842(4) 1 calc R . P A 1
C29 C 0.3377(7) 0.9768(10) 0.3174(7) 0.173(3) Uani 0.842(4) 1 d . U P A 1
H29A H 0.3196 1.0379 0.2918 0.208 Uiso 0.842(4) 1 calc R . P A 1
H29B H 0.2872 0.9330 0.2869 0.208 Uiso 0.842(4) 1 calc R . P A 1
C35 C 0.7511(6) 0.7211(6) 0.5521(5) 0.149(3) Uani 0.842(4) 1 d . U P A 1
H35A H 0.7338 0.6666 0.5167 0.179 Uiso 0.842(4) 1 calc R . P A 1
H35B H 0.7983 0.7003 0.6033 0.179 Uiso 0.842(4) 1 calc R . P A 1
C28 C 0.4446(7) 0.9685(8) 0.2454(6) 0.188(4) Uani 0.842(4) 1 d . U P A 1
H28A H 0.4159 1.0287 0.2233 0.226 Uiso 0.842(4) 1 calc R . P A 1
H28B H 0.4153 0.9210 0.2045 0.226 Uiso 0.842(4) 1 calc R . P A 1
K1A K 0.5433(8) 0.8540(11) 0.4353(7) 0.136(5) Uani 0.158(4) 1 d D U P A 2
O2A O 0.6731(19) 0.904(2) 0.3596(17) 0.149(6) Uani 0.158(4) 1 d D U P A 2
O5A O 0.448(2) 0.836(2) 0.5316(19) 0.145(6) Uani 0.158(4) 1 d D U P A 2
O4A O 0.3485(16) 0.924(2) 0.3827(16) 0.146(6) Uani 0.158(4) 1 d D U P A 2
O6A O 0.599(2) 0.7015(17) 0.5489(15) 0.147(6) Uani 0.158(4) 1 d D U P A 2
O1A O 0.7343(14) 0.7825(19) 0.497(2) 0.153(6) Uani 0.158(4) 1 d D U P A 2
O3A O 0.486(2) 0.977(2) 0.2990(15) 0.160(6) Uani 0.158(4) 1 d D U P A 2
C26A C 0.761(2) 0.848(4) 0.385(2) 0.147(6) Uani 0.158(4) 1 d D U P A 2
H26C H 0.8088 0.8790 0.3669 0.177 Uiso 0.158(4) 1 calc R . P A 2
H26D H 0.7469 0.7869 0.3591 0.177 Uiso 0.158(4) 1 calc R . P A 2
C34A C 0.576(4) 0.725(4) 0.620(2) 0.161(8) Uani 0.158(4) 1 d D U P A 2
H34C H 0.6234 0.7701 0.6530 0.194 Uiso 0.158(4) 1 calc R . P A 2
H34D H 0.5797 0.6691 0.6519 0.194 Uiso 0.158(4) 1 calc R . P A 2
C33A C 0.474(3) 0.768(4) 0.597(2) 0.165(7) Uani 0.158(4) 1 d D U P A 2
H33C H 0.4268 0.7170 0.5817 0.198 Uiso 0.158(4) 1 calc R . P A 2
H33D H 0.4690 0.7980 0.6444 0.198 Uiso 0.158(4) 1 calc R . P A 2
C25A C 0.8016(14) 0.836(3) 0.471(2) 0.159(6) Uani 0.158(4) 1 d D U P A 2
H25C H 0.8132 0.8974 0.4973 0.191 Uiso 0.158(4) 1 calc R . P A 2
H25D H 0.8635 0.8033 0.4861 0.191 Uiso 0.158(4) 1 calc R . P A 2
C27A C 0.625(3) 0.958(4) 0.2847(19) 0.154(7) Uani 0.158(4) 1 d D U P A 2
H27C H 0.6604 0.9463 0.2490 0.185 Uiso 0.158(4) 1 calc R . P A 2
H27D H 0.6322 1.0243 0.2986 0.185 Uiso 0.158(4) 1 calc R . P A 2
C32A C 0.347(4) 0.870(6) 0.513(5) 0.161(7) Uani 0.158(4) 1 d D U P A 2
H32C H 0.3024 0.8183 0.4904 0.193 Uiso 0.158(4) 1 calc R . P A 2
H32D H 0.3393 0.8908 0.5618 0.193 Uiso 0.158(4) 1 calc R . P A 2
C30A C 0.3245(19) 0.964(5) 0.297(2) 0.147(2) Uani 0.158(4) 1 d D U P A 2
H30C H 0.2825 0.9174 0.2607 0.177 Uiso 0.158(4) 1 calc R . P A 2
H30D H 0.2838 1.0187 0.2938 0.177 Uiso 0.158(4) 1 calc R . P A 2
C36A C 0.741(2) 0.685(2) 0.516(2) 0.174(8) Uani 0.158(4) 1 d D U P A 2
H36C H 0.8083 0.6645 0.5357 0.209 Uiso 0.158(4) 1 calc R . P A 2
H36D H 0.7050 0.6483 0.4686 0.209 Uiso 0.158(4) 1 calc R . P A 2
C31A C 0.324(2) 0.948(3) 0.454(2) 0.167(7) Uani 0.158(4) 1 d D U P A 2
H31C H 0.3601 1.0035 0.4801 0.201 Uiso 0.158(4) 1 calc R . P A 2
H31D H 0.2549 0.9622 0.4374 0.201 Uiso 0.158(4) 1 calc R . P A 2
C29A C 0.375(2) 0.985(4) 0.268(2) 0.173(3) Uani 0.158(4) 1 d D U P A 2
H29C H 0.3621 1.0518 0.2561 0.208 Uiso 0.158(4) 1 calc R . P A 2
H29D H 0.3530 0.9535 0.2162 0.208 Uiso 0.158(4) 1 calc R . P A 2
C35A C 0.698(2) 0.668(3) 0.580(2) 0.168(7) Uani 0.158(4) 1 d D U P A 2
H35C H 0.7001 0.6019 0.5927 0.201 Uiso 0.158(4) 1 calc R . P A 2
H35D H 0.7355 0.7026 0.6286 0.201 Uiso 0.158(4) 1 calc R . P A 2
C28A C 0.517(3) 0.940(4) 0.2366(14) 0.162(7) Uani 0.158(4) 1 d D U P A 2
H28C H 0.4923 0.9761 0.1870 0.195 Uiso 0.158(4) 1 calc R . P A 2
H28D H 0.5015 0.8737 0.2258 0.195 Uiso 0.158(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O2 2.812(5) . ?
K1 O5 2.829(5) . ?
K1 O4 2.922(5) . ?
K1 C20 3.447(5) . ?
K1 O6 2.873(5) . ?
K1 C22 3.441(5) . ?
K1 O1 2.799(5) . ?
K1 C21 3.352(5) . ?
K1 O3 2.846(5) . ?
K1 C34 3.540(8) . ?
K1 C35 3.516(8) . ?
C19 C20 1.378(5) . ?
C19 B1 1.655(5) . ?
C19 C24 1.380(5) . ?
C1 C6 1.394(5) . ?
C1 C2 1.393(5) . ?
C1 B1 1.645(5) . ?
C13 C14 1.386(5) . ?
C13 C18 1.395(5) . ?
C13 B1 1.642(5) . ?
C7 C12 1.385(5) . ?
C7 C9 1.379(5) . ?
C7 B1 1.656(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.383(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.384(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.377(6) . ?
O2 C26 1.372(8) . ?
O2 C27 1.331(9) . ?
O5 C33 1.287(9) . ?
O5 C32 1.382(9) . ?
O4 C30 1.396(9) . ?
O4 C31 1.266(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.354(6) . ?
O6 C34 1.361(8) . ?
O6 C35 1.339(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.344(6) . ?
C22 C21 1.326(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.347(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.354(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.376(5) . ?
O1 C25 1.284(8) . ?
O1 C36 1.411(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.356(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(7) . ?
C8 H8 0.9300 . ?
C8 C10 1.357(7) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C23 H23 0.9300 . ?
C21 H21 0.9300 . ?
O3 C29 1.364(11) . ?
O3 C28 1.272(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.401(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.419(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.435(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.377(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.298(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.376(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
K1A O2A 2.790(18) . ?
K1A O5A 2.58(3) . ?
K1A O4A 2.849(18) . ?
K1A O6A 2.869(18) . ?
K1A O1A 2.809(18) . ?
K1A O3A 2.853(18) . ?
O2A C26A 1.438(19) . ?
O2A C27A 1.48(2) . ?
O5A C33A 1.46(2) . ?
O5A C32A 1.48(2) . ?
O4A C30A 1.546(18) . ?
O4A C31A 1.48(2) . ?
O6A C34A 1.46(2) . ?
O6A C35A 1.435(14) . ?
O1A C25A 1.452(19) . ?
O1A C36A 1.424(14) . ?
O3A C29A 1.522(17) . ?
O3A C28A 1.44(2) . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A C25A 1.44(2) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C34A C33A 1.52(2) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C27A C28A 1.53(2) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C31A 1.47(2) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C29A 1.087(13) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A C35A 1.485(14) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C28A H28C 0.9700 . ?
C28A H28D 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
O2 K1 O5 146.64(19) . . ?
O2 K1 O4 108.86(18) . . ?
O2 K1 C20 95.87(14) . . ?
O2 K1 O6 114.07(17) . . ?
O2 K1 C22 130.47(16) . . ?
O2 K1 C21 108.11(16) . . ?
O2 K1 O3 56.60(17) . . ?
O2 K1 C34 135.51(19) . . ?
O2 K1 C35 98.9(2) . . ?
O5 K1 O4 56.40(17) . . ?
O5 K1 C20 116.39(16) . . ?
O5 K1 O6 56.75(15) . . ?
O5 K1 C22 77.84(16) . . ?
O5 K1 C21 99.70(17) . . ?
O5 K1 O3 112.91(19) . . ?
O5 K1 C34 40.81(18) . . ?
O5 K1 C35 77.77(19) . . ?
O4 K1 C20 105.52(15) . . ?
O4 K1 C22 74.47(14) . . ?
O4 K1 C21 82.39(15) . . ?
O4 K1 C34 97.1(2) . . ?
O4 K1 C35 130.3(2) . . ?
C20 K1 C34 111.48(18) . . ?
C20 K1 C35 111.78(17) . . ?
O6 K1 O4 109.48(17) . . ?
O6 K1 C20 121.82(14) . . ?
O6 K1 C22 110.42(15) . . ?
O6 K1 C21 128.37(15) . . ?
O6 K1 C34 21.44(15) . . ?
O6 K1 C35 21.30(15) . . ?
C22 K1 C20 40.38(10) . . ?
C22 K1 C34 90.52(17) . . ?
C22 K1 C35 116.40(19) . . ?
O1 K1 O2 57.39(17) . . ?
O1 K1 O5 110.97(17) . . ?
O1 K1 O4 138.00(19) . . ?
O1 K1 C20 114.86(15) . . ?
O1 K1 O6 58.01(15) . . ?
O1 K1 C22 146.52(16) . . ?
O1 K1 C21 138.44(16) . . ?
O1 K1 O3 111.27(19) . . ?
O1 K1 C34 79.04(17) . . ?
O1 K1 C35 41.55(18) . . ?
C21 K1 C20 23.59(10) . . ?
C21 K1 C22 22.47(11) . . ?
C21 K1 C34 110.70(18) . . ?
C21 K1 C35 127.06(18) . . ?
O3 K1 O4 57.12(17) . . ?
O3 K1 C20 88.64(18) . . ?
O3 K1 O6 149.5(2) . . ?
O3 K1 C22 92.96(17) . . ?
O3 K1 C21 79.68(18) . . ?
O3 K1 C34 151.7(2) . . ?
O3 K1 C35 150.6(2) . . ?
C35 K1 C34 39.12(19) . . ?
C20 C19 B1 123.8(3) . . ?
C20 C19 C24 112.4(3) . . ?
C24 C19 B1 123.6(3) . . ?
C6 C1 B1 124.2(3) . . ?
C2 C1 C6 113.7(3) . . ?
C2 C1 B1 122.1(3) . . ?
C14 C13 C18 113.0(3) . . ?
C14 C13 B1 124.8(3) . . ?
C18 C13 B1 122.1(3) . . ?
C12 C7 B1 123.4(3) . . ?
C9 C7 C12 114.0(3) . . ?
C9 C7 B1 122.5(3) . . ?
C7 C12 H12 118.4 . . ?
C11 C12 C7 123.2(4) . . ?
C11 C12 H12 118.4 . . ?
C1 C6 H6 118.4 . . ?
C5 C6 C1 123.3(4) . . ?
C5 C6 H6 118.4 . . ?
C13 C14 H14 118.2 . . ?
C15 C14 C13 123.5(4) . . ?
C15 C14 H14 118.2 . . ?
C7 C9 H9 118.4 . . ?
C7 C9 C8 123.3(4) . . ?
C8 C9 H9 118.4 . . ?
C13 C18 H18 117.9 . . ?
C17 C18 C13 124.3(4) . . ?
C17 C18 H18 117.9 . . ?
C26 O2 K1 122.5(5) . . ?
C27 O2 K1 119.7(5) . . ?
C27 O2 C26 117.7(6) . . ?
C33 O5 K1 118.9(5) . . ?
C33 O5 C32 119.8(7) . . ?
C32 O5 K1 119.8(5) . . ?
C30 O4 K1 116.7(5) . . ?
C31 O4 K1 117.1(5) . . ?
C31 O4 C30 120.9(8) . . ?
K1 C20 H20 109.4 . . ?
C19 C20 K1 87.2(2) . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.8(4) . . ?
C21 C20 K1 74.4(3) . . ?
C21 C20 H20 118.6 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C34 O6 K1 108.0(4) . . ?
C35 O6 K1 107.5(4) . . ?
C35 O6 C34 122.1(7) . . ?
K1 C22 H22 110.2 . . ?
C23 C22 K1 84.4(3) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 K1 75.0(3) . . ?
C21 C22 H22 121.1 . . ?
C21 C22 C23 117.8(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123.1(4) . . ?
C3 C2 H2 118.5 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C19 B1 C7 107.4(2) . . ?
C1 B1 C19 109.1(3) . . ?
C1 B1 C7 108.7(3) . . ?
C13 B1 C19 111.0(3) . . ?
C13 B1 C1 111.6(3) . . ?
C13 B1 C7 108.9(3) . . ?
C19 C24 H24 117.7 . . ?
C23 C24 C19 124.6(4) . . ?
C23 C24 H24 117.7 . . ?
C25 O1 K1 121.1(5) . . ?
C25 O1 C36 120.9(6) . . ?
C36 O1 K1 118.0(5) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.4(4) . . ?
C17 C16 H16 120.8 . . ?
C9 C8 H8 119.9 . . ?
C10 C8 C9 120.2(5) . . ?
C10 C8 H8 119.9 . . ?
C11 C10 C8 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C8 C10 H10 120.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.2 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
K1 C21 H21 106.0 . . ?
C20 C21 K1 82.0(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 K1 82.5(3) . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C29 O3 K1 115.5(5) . . ?
C28 O3 K1 116.2(6) . . ?
C28 O3 C29 126.8(7) . . ?
O2 C26 H26A 108.7 . . ?
O2 C26 H26B 108.7 . . ?
O2 C26 C25 114.1(6) . . ?
H26A C26 H26B 107.6 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
K1 C34 H34A 158.5 . . ?
K1 C34 H34B 85.8 . . ?
O6 C34 K1 50.5(3) . . ?
O6 C34 H34A 108.3 . . ?
O6 C34 H34B 108.3 . . ?
O6 C34 C33 115.7(7) . . ?
H34A C34 H34B 107.4 . . ?
C33 C34 K1 82.2(5) . . ?
C33 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
O5 C33 C34 117.9(7) . . ?
O5 C33 H33A 107.8 . . ?
O5 C33 H33B 107.8 . . ?
C34 C33 H33A 107.8 . . ?
C34 C33 H33B 107.8 . . ?
H33A C33 H33B 107.2 . . ?
O1 C25 C26 124.4(7) . . ?
O1 C25 H25A 106.2 . . ?
O1 C25 H25B 106.2 . . ?
C26 C25 H25A 106.2 . . ?
C26 C25 H25B 106.2 . . ?
H25A C25 H25B 106.4 . . ?
O2 C27 H27A 107.8 . . ?
O2 C27 H27B 107.8 . . ?
O2 C27 C28 117.8(7) . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 H27A 107.8 . . ?
C28 C27 H27B 107.8 . . ?
O5 C32 H32A 109.1 . . ?
O5 C32 H32B 109.1 . . ?
O5 C32 C31 112.6(8) . . ?
H32A C32 H32B 107.8 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
O4 C30 H30A 109.1 . . ?
O4 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C29 C30 O4 112.5(9) . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
O1 C36 H36A 108.7 . . ?
O1 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C35 C36 O1 114.0(7) . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
O4 C31 C32 122.2(10) . . ?
O4 C31 H31A 106.8 . . ?
O4 C31 H31B 106.8 . . ?
C32 C31 H31A 106.8 . . ?
C32 C31 H31B 106.8 . . ?
H31A C31 H31B 106.6 . . ?
O3 C29 H29A 106.8 . . ?
O3 C29 H29B 106.8 . . ?
C30 C29 O3 122.2(9) . . ?
C30 C29 H29A 106.8 . . ?
C30 C29 H29B 106.8 . . ?
H29A C29 H29B 106.6 . . ?
K1 C35 H35A 81.5 . . ?
K1 C35 H35B 159.4 . . ?
O6 C35 K1 51.2(3) . . ?
O6 C35 C36 116.3(7) . . ?
O6 C35 H35A 108.2 . . ?
O6 C35 H35B 108.2 . . ?
C36 C35 K1 85.7(5) . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
O3 C28 C27 116.7(8) . . ?
O3 C28 H28A 108.1 . . ?
O3 C28 H28B 108.1 . . ?
C27 C28 H28A 108.1 . . ?
C27 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
O2A K1A O4A 122.3(8) . . ?
O2A K1A O6A 117.1(8) . . ?
O2A K1A O1A 61.4(7) . . ?
O2A K1A O3A 58.8(8) . . ?
O5A K1A O2A 166.1(13) . . ?
O5A K1A O4A 62.2(8) . . ?
O5A K1A O6A 63.0(8) . . ?
O5A K1A O1A 114.0(9) . . ?
O5A K1A O3A 123.9(9) . . ?
O4A K1A O6A 119.6(9) . . ?
O1A K1A O4A 176.1(9) . . ?
O1A K1A O6A 57.2(7) . . ?
O1A K1A O3A 120.1(8) . . ?
O3A K1A O4A 63.5(6) . . ?
O3A K1A O6A 168.4(11) . . ?
C26A O2A K1A 113.9(15) . . ?
C26A O2A C27A 131(2) . . ?
C27A O2A K1A 112.0(15) . . ?
C33A O5A K1A 123(2) . . ?
C33A O5A C32A 110(3) . . ?
C32A O5A K1A 124(2) . . ?
C30A O4A K1A 107.3(11) . . ?
C31A O4A K1A 108.9(14) . . ?
C31A O4A C30A 136(3) . . ?
C34A O6A K1A 109.5(15) . . ?
C35A O6A K1A 120.7(15) . . ?
C35A O6A C34A 106(3) . . ?
C25A O1A K1A 112.5(14) . . ?
C36A O1A K1A 114.6(14) . . ?
C36A O1A C25A 127(2) . . ?
C29A O3A K1A 107.9(11) . . ?
C28A O3A K1A 110.6(15) . . ?
C28A O3A C29A 110(3) . . ?
O2A C26A H26C 109.2 . . ?
O2A C26A H26D 109.2 . . ?
O2A C26A C25A 112.1(18) . . ?
H26C C26A H26D 107.9 . . ?
C25A C26A H26C 109.2 . . ?
C25A C26A H26D 109.2 . . ?
O6A C34A H34C 109.2 . . ?
O6A C34A H34D 109.2 . . ?
O6A C34A C33A 112(3) . . ?
H34C C34A H34D 107.9 . . ?
C33A C34A H34C 109.2 . . ?
C33A C34A H34D 109.2 . . ?
O5A C33A C34A 115(2) . . ?
O5A C33A H33C 108.5 . . ?
O5A C33A H33D 108.5 . . ?
C34A C33A H33C 108.5 . . ?
C34A C33A H33D 108.5 . . ?
H33C C33A H33D 107.5 . . ?
O1A C25A H25C 109.7 . . ?
O1A C25A H25D 109.7 . . ?
C26A C25A O1A 110(3) . . ?
C26A C25A H25C 109.7 . . ?
C26A C25A H25D 109.7 . . ?
H25C C25A H25D 108.2 . . ?
O2A C27A H27C 107.6 . . ?
O2A C27A H27D 107.6 . . ?
O2A C27A C28A 119(2) . . ?
H27C C27A H27D 107.0 . . ?
C28A C27A H27C 107.6 . . ?
C28A C27A H27D 107.6 . . ?
O5A C32A H32C 109.3 . . ?
O5A C32A H32D 109.3 . . ?
H32C C32A H32D 108.0 . . ?
C31A C32A O5A 112(2) . . ?
C31A C32A H32C 109.3 . . ?
C31A C32A H32D 109.3 . . ?
O4A C30A H30C 105.3 . . ?
O4A C30A H30D 105.3 . . ?
H30C C30A H30D 106.0 . . ?
C29A C30A O4A 127.9(19) . . ?
C29A C30A H30C 105.3 . . ?
C29A C30A H30D 105.3 . . ?
O1A C36A H36C 109.9 . . ?
O1A C36A H36D 109.9 . . ?
O1A C36A C35A 108.7(16) . . ?
H36C C36A H36D 108.3 . . ?
C35A C36A H36C 109.9 . . ?
C35A C36A H36D 109.9 . . ?
O4A C31A H31C 109.4 . . ?
O4A C31A H31D 109.4 . . ?
C32A C31A O4A 111(3) . . ?
C32A C31A H31C 109.4 . . ?
C32A C31A H31D 109.4 . . ?
H31C C31A H31D 108.0 . . ?
O3A C29A H29C 105.0 . . ?
O3A C29A H29D 105.0 . . ?
C30A C29A O3A 129.2(17) . . ?
C30A C29A H29C 105.0 . . ?
C30A C29A H29D 105.0 . . ?
H29C C29A H29D 105.9 . . ?
O6A C35A C36A 107.6(15) . . ?
O6A C35A H35C 110.2 . . ?
O6A C35A H35D 110.2 . . ?
C36A C35A H35C 110.2 . . ?
C36A C35A H35D 110.2 . . ?
H35C C35A H35D 108.5 . . ?
O3A C28A C27A 93(3) . . ?
O3A C28A H28C 113.0 . . ?
O3A C28A H28D 113.0 . . ?
C27A C28A H28C 113.0 . . ?
C27A C28A H28D 113.0 . . ?
H28C C28A H28D 110.4 . . ?

_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_173K
_database_code_depnum_ccdc_archive 'CCDC 1863436'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 B K O6'
_chemical_formula_weight         622.62

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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   26.2242(9)
_cell_length_b                   14.1111(5)
_cell_length_c                   18.0007(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.2680(10)
_cell_angle_gamma                90
_cell_volume                     6532.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.3073
_cell_measurement_theta_max      27.4528

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   0.6773
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.207
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65200
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         0.792
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11499
_reflns_number_gt                9056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXT (Sheldrick, 2015)'
_computing_publication_material  'SHELXT (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+15.4916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11499
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1541
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.19470(3) 0.64619(7) 0.75563(5) 0.0373(2) Uani 1 1 d . . . . .
K2 K 0.31205(3) 0.31512(6) 0.71977(4) 0.02659(19) Uani 1 1 d . . . . .
O1 O 0.19630(9) 0.75523(19) 0.63185(14) 0.0345(6) Uani 1 1 d . . . . .
O2 O 0.10844(9) 0.64107(19) 0.63745(14) 0.0356(6) Uani 1 1 d . . . . .
O3 O 0.10197(9) 0.57721(18) 0.78285(13) 0.0309(6) Uani 1 1 d . . . . .
O4 O 0.19253(10) 0.51845(18) 0.87183(13) 0.0325(6) Uani 1 1 d . . . . .
O5 O 0.28844(9) 0.59490(17) 0.85101(13) 0.0301(6) Uani 1 1 d . . . . .
O6 O 0.28930(10) 0.70278(18) 0.72115(14) 0.0357(6) Uani 1 1 d . . . . .
O7 O 0.22059(10) 0.4609(2) 0.67324(15) 0.0395(7) Uani 1 1 d . . . . .
O8 O 0.30785(10) 0.43387(18) 0.59551(14) 0.0359(6) Uani 1 1 d . . . . .
O9 O 0.39210(9) 0.44856(19) 0.71645(14) 0.0337(6) Uani 1 1 d . . . . .
O10 O 0.39738(9) 0.32481(18) 0.83658(14) 0.0320(6) Uani 1 1 d . . . . .
O11 O 0.30330(8) 0.26139(16) 0.87025(13) 0.0264(5) Uani 1 1 d . . . . .
O12 O 0.21582(9) 0.29402(18) 0.75914(13) 0.0298(6) Uani 1 1 d . . . . .
B1 B 0.10259(15) 0.9518(3) 0.8233(2) 0.0220(8) Uani 1 1 d . . . . .
B2 B 0.40182(14) 0.0471(3) 0.6758(2) 0.0201(8) Uani 1 1 d . . . . .
C1 C 0.10063(12) 1.0627(2) 0.85176(18) 0.0210(7) Uani 1 1 d . . . . .
C2 C 0.07563(13) 1.1359(3) 0.8059(2) 0.0291(8) Uani 1 1 d . . . . .
H2 H 0.0613 1.1224 0.7544 0.035 Uiso 1 1 calc R U . . .
C3 C 0.07082(14) 1.2268(3) 0.8323(2) 0.0350(9) Uani 1 1 d . . . . .
H3 H 0.0532 1.2737 0.7991 0.042 Uiso 1 1 calc R U . . .
C4 C 0.09145(14) 1.2496(3) 0.9063(2) 0.0373(9) Uani 1 1 d . . . . .
H4 H 0.0880 1.3119 0.9248 0.045 Uiso 1 1 calc R U . . .
C5 C 0.11718(15) 1.1806(3) 0.9530(2) 0.0340(9) Uani 1 1 d . . . . .
H5 H 0.1319 1.1955 1.0042 0.041 Uiso 1 1 calc R U . . .
C6 C 0.12180(14) 1.0892(2) 0.92617(19) 0.0283(8) Uani 1 1 d . . . . .
H6 H 0.1400 1.0431 0.9597 0.034 Uiso 1 1 calc R U . . .
C7 C 0.05960(12) 0.8892(2) 0.85837(17) 0.0212(7) Uani 1 1 d . . . . .
C8 C 0.05039(13) 0.7935(3) 0.83941(19) 0.0284(8) Uani 1 1 d . . . . .
H8 H 0.0698 0.7650 0.8060 0.034 Uiso 1 1 calc R U . . .
C9 C 0.01438(14) 0.7382(3) 0.8670(2) 0.0326(9) Uani 1 1 d . . . . .
H9 H 0.0101 0.6734 0.8530 0.039 Uiso 1 1 calc R U . . .
C10 C -0.01528(14) 0.7777(3) 0.9148(2) 0.0364(9) Uani 1 1 d . . . . .
H10 H -0.0404 0.7408 0.9333 0.044 Uiso 1 1 calc R U . . .
C11 C -0.00768(14) 0.8714(3) 0.9350(2) 0.0352(9) Uani 1 1 d . . . . .
H11 H -0.0276 0.8994 0.9680 0.042 Uiso 1 1 calc R U . . .
C12 C 0.02911(13) 0.9256(3) 0.90729(18) 0.0256(8) Uani 1 1 d . . . . .
H12 H 0.0336 0.9901 0.9224 0.031 Uiso 1 1 calc R U . . .
C13 C 0.08866(13) 0.9503(3) 0.73002(19) 0.0263(8) Uani 1 1 d . . . . .
C14 C 0.12395(19) 0.9814(4) 0.6871(2) 0.0717(18) Uani 1 1 d . . . . .
H14 H 0.1581 0.9974 0.7125 0.086 Uiso 1 1 calc R U . . .
C15 C 0.1117(2) 0.9905(5) 0.6087(2) 0.0748(19) Uani 1 1 d . . . . .
H15 H 0.1372 1.0140 0.5823 0.090 Uiso 1 1 calc R U . . .
C16 C 0.06346(15) 0.9660(3) 0.5690(2) 0.0371(9) Uani 1 1 d . . . . .
H16 H 0.0545 0.9735 0.5156 0.045 Uiso 1 1 calc R U . . .
C17 C 0.02881(14) 0.9305(3) 0.6092(2) 0.0354(9) Uani 1 1 d . . . . .
H17 H -0.0044 0.9100 0.5831 0.042 Uiso 1 1 calc R U . . .
C18 C 0.04116(13) 0.9239(3) 0.68739(19) 0.0274(8) Uani 1 1 d . . . . .
H18 H 0.0155 0.8998 0.7131 0.033 Uiso 1 1 calc R U . . .
C19 C 0.16207(13) 0.9107(2) 0.85335(18) 0.0216(7) Uani 1 1 d . . . . .
C20 C 0.17443(14) 0.8224(3) 0.8852(2) 0.0342(9) Uani 1 1 d . . . . .
H20 H 0.1468 0.7813 0.8913 0.041 Uiso 1 1 calc R U . . .
C21 C 0.22518(15) 0.7907(3) 0.9088(2) 0.0422(10) Uani 1 1 d . . . . .
H21 H 0.2314 0.7292 0.9301 0.051 Uiso 1 1 calc R U . . .
C22 C 0.26634(14) 0.8471(3) 0.9016(2) 0.0316(9) Uani 1 1 d . . . . .
H22 H 0.3010 0.8255 0.9180 0.038 Uiso 1 1 calc R U . . .
C23 C 0.25656(14) 0.9358(3) 0.8703(2) 0.0350(9) Uani 1 1 d . . . . .
H23 H 0.2845 0.9758 0.8641 0.042 Uiso 1 1 calc R U . . .
C24 C 0.20584(13) 0.9662(3) 0.8480(2) 0.0312(8) Uani 1 1 d . . . . .
H24 H 0.2001 1.0283 0.8278 0.037 Uiso 1 1 calc R U . . .
C25 C 0.15525(19) 0.7468(4) 0.5721(3) 0.0699(17) Uani 1 1 d . . . . .
H25A H 0.1641 0.6979 0.5373 0.084 Uiso 1 1 calc R U . . .
H25B H 0.1513 0.8076 0.5442 0.084 Uiso 1 1 calc R U . . .
C26 C 0.10697(17) 0.7231(4) 0.5897(3) 0.0572(13) Uani 1 1 d . . . . .
H26A H 0.0818 0.7115 0.5419 0.069 Uiso 1 1 calc R U . . .
H26B H 0.0942 0.7778 0.6152 0.069 Uiso 1 1 calc R U . . .
C27 C 0.06051(13) 0.6311(3) 0.6608(2) 0.0357(9) Uani 1 1 d . . . . .
H27A H 0.0330 0.6159 0.6164 0.043 Uiso 1 1 calc R U . . .
H27B H 0.0513 0.6918 0.6825 0.043 Uiso 1 1 calc R U . . .
C28 C 0.06323(14) 0.5551(3) 0.7182(2) 0.0363(9) Uani 1 1 d . . . . .
H28A H 0.0291 0.5484 0.7332 0.044 Uiso 1 1 calc R U . . .
H28B H 0.0717 0.4940 0.6963 0.044 Uiso 1 1 calc R U . . .
C29 C 0.10073(14) 0.5156(3) 0.8446(2) 0.0333(9) Uani 1 1 d . . . . .
H29A H 0.0994 0.4490 0.8271 0.040 Uiso 1 1 calc R U . . .
H29B H 0.0693 0.5283 0.8657 0.040 Uiso 1 1 calc R U . . .
C30 C 0.14801(16) 0.5307(3) 0.9040(2) 0.0384(9) Uani 1 1 d . . . . .
H30A H 0.1477 0.5955 0.9251 0.046 Uiso 1 1 calc R U . . .
H30B H 0.1486 0.4849 0.9458 0.046 Uiso 1 1 calc R U . . .
C31 C 0.23994(15) 0.5078(3) 0.9259(2) 0.0367(9) Uani 1 1 d . . . . .
H31A H 0.2390 0.4490 0.9556 0.044 Uiso 1 1 calc R U . . .
H31B H 0.2449 0.5622 0.9613 0.044 Uiso 1 1 calc R U . . .
C32 C 0.28327(15) 0.5035(3) 0.8831(2) 0.0361(9) Uani 1 1 d . . . . .
H32A H 0.3161 0.4857 0.9175 0.043 Uiso 1 1 calc R U . . .
H32B H 0.2755 0.4554 0.8424 0.043 Uiso 1 1 calc R U . . .
C33 C 0.33269(15) 0.6007(3) 0.8163(2) 0.0419(10) Uani 1 1 d . . . . .
H33A H 0.3313 0.5496 0.7783 0.050 Uiso 1 1 calc R U . . .
H33B H 0.3648 0.5925 0.8550 0.050 Uiso 1 1 calc R U . . .
C34 C 0.33357(14) 0.6941(3) 0.7790(2) 0.0384(10) Uani 1 1 d . . . . .
H34A H 0.3339 0.7454 0.8166 0.046 Uiso 1 1 calc R U . . .
H34B H 0.3654 0.6998 0.7574 0.046 Uiso 1 1 calc R U . . .
C35 C 0.28408(16) 0.7922(3) 0.6837(2) 0.0429(10) Uani 1 1 d . . . . .
H35A H 0.2765 0.8416 0.7190 0.051 Uiso 1 1 calc R U . . .
H35B H 0.3172 0.8088 0.6683 0.051 Uiso 1 1 calc R U . . .
C36 C 0.24339(19) 0.7898(4) 0.6186(3) 0.0667(15) Uani 1 1 d . . . . .
H36A H 0.2378 0.8549 0.5979 0.080 Uiso 1 1 calc R U . . .
H36B H 0.2546 0.7499 0.5795 0.080 Uiso 1 1 calc R U . . .
C37 C 0.17884(15) 0.3952(3) 0.6570(2) 0.0376(9) Uani 1 1 d . . . . .
H37A H 0.1866 0.3467 0.6211 0.045 Uiso 1 1 calc R U . . .
H37B H 0.1466 0.4286 0.6332 0.045 Uiso 1 1 calc R U . . .
C38 C 0.17118(13) 0.3484(3) 0.7285(2) 0.0356(9) Uani 1 1 d . . . . .
H38A H 0.1653 0.3971 0.7655 0.043 Uiso 1 1 calc R U . . .
H38B H 0.1402 0.3068 0.7178 0.043 Uiso 1 1 calc R U . . .
C39 C 0.21217(14) 0.2508(3) 0.8297(2) 0.0323(9) Uani 1 1 d . . . . .
H39A H 0.1821 0.2071 0.8225 0.039 Uiso 1 1 calc R U . . .
H39B H 0.2071 0.3000 0.8668 0.039 Uiso 1 1 calc R U . . .
C40 C 0.26079(13) 0.1977(3) 0.8581(2) 0.0290(8) Uani 1 1 d . . . . .
H40A H 0.2584 0.1654 0.9062 0.035 Uiso 1 1 calc R U . . .
H40B H 0.2659 0.1489 0.8208 0.035 Uiso 1 1 calc R U . . .
C41 C 0.35171(14) 0.2172(3) 0.9007(2) 0.0313(8) Uani 1 1 d . . . . .
H41A H 0.3590 0.1666 0.8662 0.038 Uiso 1 1 calc R U . . .
H41B H 0.3504 0.1884 0.9504 0.038 Uiso 1 1 calc R U . . .
C42 C 0.39312(13) 0.2905(3) 0.90951(19) 0.0302(8) Uani 1 1 d . . . . .
H42A H 0.3844 0.3433 0.9410 0.036 Uiso 1 1 calc R U . . .
H42B H 0.4267 0.2628 0.9351 0.036 Uiso 1 1 calc R U . . .
C43 C 0.43368(13) 0.3991(3) 0.8404(2) 0.0323(9) Uani 1 1 d . . . . .
H43A H 0.4676 0.3782 0.8704 0.039 Uiso 1 1 calc R U . . .
H43B H 0.4217 0.4541 0.8665 0.039 Uiso 1 1 calc R U . . .
C44 C 0.44051(13) 0.4282(3) 0.7642(2) 0.0345(9) Uani 1 1 d . . . . .
H44A H 0.4630 0.4851 0.7685 0.041 Uiso 1 1 calc R U . . .
H44B H 0.4581 0.3768 0.7414 0.041 Uiso 1 1 calc R U . . .
C45 C 0.39662(15) 0.4727(3) 0.6420(2) 0.0378(9) Uani 1 1 d . . . . .
H45A H 0.4082 0.4168 0.6165 0.045 Uiso 1 1 calc R U . . .
H45B H 0.4229 0.5234 0.6434 0.045 Uiso 1 1 calc R U . . .
C46 C 0.34529(17) 0.5060(3) 0.5989(2) 0.0456(11) Uani 1 1 d . . . . .
H46A H 0.3340 0.5626 0.6240 0.055 Uiso 1 1 calc R U . . .
H46B H 0.3486 0.5242 0.5469 0.055 Uiso 1 1 calc R U . . .
C47 C 0.25620(16) 0.4612(3) 0.5589(2) 0.0419(10) Uani 1 1 d . . . . .
H47A H 0.2363 0.4036 0.5401 0.050 Uiso 1 1 calc R U . . .
H47B H 0.2585 0.5013 0.5146 0.050 Uiso 1 1 calc R U . . .
C48 C 0.22764(17) 0.5132(3) 0.6083(2) 0.0430(10) Uani 1 1 d . . . . .
H48A H 0.2467 0.5724 0.6252 0.052 Uiso 1 1 calc R U . . .
H48B H 0.1931 0.5311 0.5786 0.052 Uiso 1 1 calc R U . . .
C49 C 0.34418(12) 0.0980(2) 0.65027(17) 0.0185(7) Uani 1 1 d . . . . .
C50 C 0.33237(13) 0.1599(2) 0.58909(19) 0.0258(8) Uani 1 1 d . . . . .
H50 H 0.3599 0.1807 0.5657 0.031 Uiso 1 1 calc R U . . .
C51 C 0.28241(14) 0.1931(2) 0.5603(2) 0.0301(8) Uani 1 1 d . . . . .
H51 H 0.2765 0.2351 0.5183 0.036 Uiso 1 1 calc R U . . .
C52 C 0.24121(13) 0.1645(3) 0.5933(2) 0.0283(8) Uani 1 1 d . . . . .
H52 H 0.2068 0.1853 0.5735 0.034 Uiso 1 1 calc R U . . .
C53 C 0.25141(14) 0.1055(3) 0.6548(2) 0.0318(8) Uani 1 1 d . . . . .
H53 H 0.2238 0.0863 0.6786 0.038 Uiso 1 1 calc R U . . .
C54 C 0.30138(13) 0.0736(3) 0.6827(2) 0.0271(8) Uani 1 1 d . . . . .
H54 H 0.3070 0.0332 0.7258 0.033 Uiso 1 1 calc R U . . .
C55 C 0.44518(12) 0.1078(2) 0.64044(17) 0.0194(7) Uani 1 1 d . . . . .
C56 C 0.47575(12) 0.0686(2) 0.59284(18) 0.0225(7) Uani 1 1 d . . . . .
H56 H 0.4712 0.0035 0.5796 0.027 Uiso 1 1 calc R U . . .
C57 C 0.51273(13) 0.1210(3) 0.5638(2) 0.0285(8) Uani 1 1 d . . . . .
H57 H 0.5326 0.0913 0.5316 0.034 Uiso 1 1 calc R U . . .
C58 C 0.52045(13) 0.2153(3) 0.5816(2) 0.0298(8) Uani 1 1 d . . . . .
H58 H 0.5459 0.2508 0.5626 0.036 Uiso 1 1 calc R U . . .
C59 C 0.49039(14) 0.2577(3) 0.6280(2) 0.0319(8) Uani 1 1 d . . . . .
H59 H 0.4948 0.3229 0.6405 0.038 Uiso 1 1 calc R U . . .
C60 C 0.45382(13) 0.2042(2) 0.6558(2) 0.0284(8) Uani 1 1 d . . . . .
H60 H 0.4336 0.2348 0.6871 0.034 Uiso 1 1 calc R U . . .
C61 C 0.39672(12) -0.0602(2) 0.63771(18) 0.0197(7) Uani 1 1 d . . . . .
C62 C 0.36490(13) -0.0780(2) 0.56745(18) 0.0251(8) Uani 1 1 d . . . . .
H62 H 0.3441 -0.0278 0.5429 0.030 Uiso 1 1 calc R U . . .
C63 C 0.36211(15) -0.1655(3) 0.5316(2) 0.0322(9) Uani 1 1 d . . . . .
H63 H 0.3399 -0.1739 0.4837 0.039 Uiso 1 1 calc R U . . .
C64 C 0.39176(14) -0.2403(3) 0.5658(2) 0.0318(9) Uani 1 1 d . . . . .
H64 H 0.3904 -0.3003 0.5416 0.038 Uiso 1 1 calc R U . . .
C65 C 0.42332(13) -0.2263(2) 0.6359(2) 0.0305(8) Uani 1 1 d . . . . .
H65 H 0.4436 -0.2772 0.6605 0.037 Uiso 1 1 calc R U . . .
C66 C 0.42564(12) -0.1384(2) 0.6704(2) 0.0256(8) Uani 1 1 d . . . . .
H66 H 0.4478 -0.1307 0.7185 0.031 Uiso 1 1 calc R U . . .
C67 C 0.41809(12) 0.0382(2) 0.76872(18) 0.0211(7) Uani 1 1 d . . . . .
C68 C 0.39375(13) -0.0291(3) 0.80872(19) 0.0270(8) Uani 1 1 d . . . . .
H68 H 0.3685 -0.0705 0.7808 0.032 Uiso 1 1 calc R U . . .
C69 C 0.40524(14) -0.0370(3) 0.8872(2) 0.0333(9) Uani 1 1 d . . . . .
H69 H 0.3875 -0.0823 0.9118 0.040 Uiso 1 1 calc R U . . .
C70 C 0.44255(14) 0.0214(3) 0.9296(2) 0.0353(9) Uani 1 1 d . . . . .
H70 H 0.4503 0.0171 0.9833 0.042 Uiso 1 1 calc R U . . .
C71 C 0.46813(14) 0.0854(3) 0.8926(2) 0.0337(9) Uani 1 1 d . . . . .
H71 H 0.4943 0.1248 0.9208 0.040 Uiso 1 1 calc R U . . .
C72 C 0.45594(12) 0.0930(3) 0.81433(19) 0.0252(8) Uani 1 1 d . . . . .
H72 H 0.4744 0.1379 0.7905 0.030 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.715(2) . ?
K1 O3 2.751(2) . ?
K1 O4 2.770(2) . ?
K1 O2 2.787(2) . ?
K1 O6 2.789(3) . ?
K1 O5 2.805(2) . ?
K1 O7 3.145(3) . ?
K1 C21 3.397(4) . ?
K1 C20 3.520(4) . ?
K2 O10 2.758(2) . ?
K2 O12 2.767(2) . ?
K2 O8 2.780(3) . ?
K2 O9 2.829(3) . ?
K2 O11 2.865(2) . ?
K2 O7 3.146(3) . ?
K2 C51 3.307(4) . ?
K2 C50 3.332(3) . ?
K2 C52 3.392(3) . ?
K2 C53 3.452(4) . ?
K2 C54 3.474(4) . ?
K2 C49 3.475(3) . ?
O1 C25 1.370(5) . ?
O1 C36 1.392(5) . ?
O2 C27 1.408(4) . ?
O2 C26 1.438(5) . ?
O3 C29 1.417(4) . ?
O3 C28 1.422(4) . ?
O4 C30 1.412(4) . ?
O4 C31 1.430(4) . ?
O5 C33 1.424(4) . ?
O5 C32 1.430(4) . ?
O6 C34 1.405(4) . ?
O6 C35 1.424(5) . ?
O7 C37 1.421(5) . ?
O7 C48 1.425(5) . ?
O8 C46 1.408(5) . ?
O8 C47 1.438(5) . ?
O9 C45 1.410(4) . ?
O9 C44 1.416(4) . ?
O10 C43 1.408(4) . ?
O10 C42 1.424(4) . ?
O11 C40 1.416(4) . ?
O11 C41 1.424(4) . ?
O12 C38 1.418(4) . ?
O12 C39 1.428(4) . ?
B1 C13 1.647(5) . ?
B1 C1 1.651(5) . ?
B1 C7 1.652(5) . ?
B1 C19 1.653(5) . ?
B2 C67 1.648(5) . ?
B2 C55 1.648(5) . ?
B2 C49 1.656(5) . ?
B2 C61 1.656(5) . ?
C1 C6 1.397(5) . ?
C1 C2 1.402(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.398(5) . ?
C7 C8 1.402(5) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.380(5) . ?
C13 C14 1.388(5) . ?
C14 C15 1.391(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.363(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 C24 1.408(5) . ?
C20 C21 1.389(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.404(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.482(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.486(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.494(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.481(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.423(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.494(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.481(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.485(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.476(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.492(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.466(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.393(5) . ?
C49 C54 1.405(4) . ?
C50 C51 1.392(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.369(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.397(4) . ?
C55 C60 1.397(5) . ?
C56 C57 1.400(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.373(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.390(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.395(5) . ?
C61 C66 1.402(5) . ?
C62 C63 1.388(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.392(5) . ?
C67 C68 1.417(5) . ?
C68 C69 1.390(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.388(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.372(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.387(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 O3 120.18(8) . . ?
O1 K1 O4 173.92(9) . . ?
O3 K1 O4 59.07(7) . . ?
O1 K1 O2 61.88(7) . . ?
O3 K1 O2 60.85(7) . . ?
O4 K1 O2 115.23(8) . . ?
O1 K1 O6 59.86(7) . . ?
O3 K1 O6 175.32(9) . . ?
O4 K1 O6 120.31(8) . . ?
O2 K1 O6 117.52(8) . . ?
O1 K1 O5 119.76(8) . . ?
O3 K1 O5 119.96(8) . . ?
O4 K1 O5 60.97(7) . . ?
O2 K1 O5 160.77(8) . . ?
O6 K1 O5 59.91(7) . . ?
O1 K1 O7 92.57(8) . . ?
O3 K1 O7 93.99(8) . . ?
O4 K1 O7 81.56(8) . . ?
O2 K1 O7 80.58(8) . . ?
O6 K1 O7 81.36(8) . . ?
O5 K1 O7 80.21(7) . . ?
O1 K1 C21 106.67(9) . . ?
O3 K1 C21 98.28(9) . . ?
O4 K1 C21 79.29(9) . . ?
O2 K1 C21 131.48(9) . . ?
O6 K1 C21 86.00(9) . . ?
O5 K1 C21 67.60(8) . . ?
O7 K1 C21 147.53(8) . . ?
O1 K1 C20 99.91(9) . . ?
O3 K1 C20 83.03(8) . . ?
O4 K1 C20 86.05(8) . . ?
O2 K1 C20 108.61(9) . . ?
O6 K1 C20 101.61(8) . . ?
O5 K1 C20 90.25(8) . . ?
O7 K1 C20 166.96(8) . . ?
C21 K1 C20 23.09(9) . . ?
O10 K2 O12 117.05(7) . . ?
O10 K2 O8 118.82(8) . . ?
O12 K2 O8 112.10(8) . . ?
O10 K2 O9 59.22(7) . . ?
O12 K2 O9 142.61(8) . . ?
O8 K2 O9 59.65(7) . . ?
O10 K2 O11 59.69(7) . . ?
O12 K2 O11 58.93(7) . . ?
O8 K2 O11 157.29(8) . . ?
O9 K2 O11 113.14(7) . . ?
O10 K2 O7 129.29(8) . . ?
O12 K2 O7 56.81(7) . . ?
O8 K2 O7 58.90(7) . . ?
O9 K2 O7 95.14(8) . . ?
O11 K2 O7 103.12(7) . . ?
O10 K2 C51 134.87(9) . . ?
O12 K2 C51 95.44(8) . . ?
O8 K2 C51 69.51(8) . . ?
O9 K2 C51 112.20(9) . . ?
O11 K2 C51 129.35(8) . . ?
O7 K2 C51 94.11(8) . . ?
O10 K2 C50 110.66(8) . . ?
O12 K2 C50 112.94(8) . . ?
O8 K2 C50 79.32(8) . . ?
O9 K2 C50 101.58(8) . . ?
O11 K2 C50 123.16(8) . . ?
O7 K2 C50 117.41(8) . . ?
C51 K2 C50 24.21(8) . . ?
O10 K2 C52 143.05(8) . . ?
O12 K2 C52 72.38(8) . . ?
O8 K2 C52 84.67(8) . . ?
O9 K2 C52 135.58(8) . . ?
O11 K2 C52 109.54(8) . . ?
O7 K2 C52 86.68(8) . . ?
C51 K2 C52 23.90(9) . . ?
C50 K2 C52 41.94(8) . . ?
O10 K2 C53 123.52(8) . . ?
O12 K2 C53 67.17(8) . . ?
O8 K2 C53 107.49(9) . . ?
O9 K2 C53 149.04(8) . . ?
O11 K2 C53 88.69(8) . . ?
O7 K2 C53 101.13(8) . . ?
C51 K2 C53 40.98(9) . . ?
C50 K2 C53 47.50(9) . . ?
C52 K2 C53 23.05(9) . . ?
O10 K2 C54 102.59(8) . . ?
O12 K2 C54 84.29(8) . . ?
O8 K2 C54 116.60(8) . . ?
O9 K2 C54 132.93(8) . . ?
O11 K2 C54 84.47(8) . . ?
O7 K2 C54 124.17(8) . . ?
C51 K2 C54 47.61(9) . . ?
C50 K2 C54 40.32(8) . . ?
C52 K2 C54 40.80(8) . . ?
C53 K2 C54 23.05(8) . . ?
O10 K2 C49 95.77(8) . . ?
O12 K2 C49 107.15(8) . . ?
O8 K2 C49 102.47(8) . . ?
O9 K2 C49 110.24(8) . . ?
O11 K2 C49 100.19(7) . . ?
O7 K2 C49 134.94(7) . . ?
C51 K2 C49 42.33(8) . . ?
C50 K2 C49 23.49(8) . . ?
C52 K2 C49 49.08(8) . . ?
C53 K2 C49 41.47(8) . . ?
C54 K2 C49 23.34(7) . . ?
C25 O1 C36 118.9(3) . . ?
C25 O1 K1 117.3(2) . . ?
C36 O1 K1 119.8(2) . . ?
C27 O2 C26 109.7(3) . . ?
C27 O2 K1 114.4(2) . . ?
C26 O2 K1 111.0(2) . . ?
C29 O3 C28 112.7(3) . . ?
C29 O3 K1 120.9(2) . . ?
C28 O3 K1 116.54(19) . . ?
C30 O4 C31 114.3(3) . . ?
C30 O4 K1 111.8(2) . . ?
C31 O4 K1 116.0(2) . . ?
C33 O5 C32 112.3(3) . . ?
C33 O5 K1 114.1(2) . . ?
C32 O5 K1 109.8(2) . . ?
C34 O6 C35 114.6(3) . . ?
C34 O6 K1 116.9(2) . . ?
C35 O6 K1 110.6(2) . . ?
C37 O7 C48 112.8(3) . . ?
C37 O7 K1 114.2(2) . . ?
C48 O7 K1 91.8(2) . . ?
C37 O7 K2 98.3(2) . . ?
C48 O7 K2 110.0(2) . . ?
K1 O7 K2 129.91(9) . . ?
C46 O8 C47 114.3(3) . . ?
C46 O8 K2 118.9(2) . . ?
C47 O8 K2 114.6(2) . . ?
C45 O9 C44 113.2(3) . . ?
C45 O9 K2 112.4(2) . . ?
C44 O9 K2 115.7(2) . . ?
C43 O10 C42 112.5(3) . . ?
C43 O10 K2 120.9(2) . . ?
C42 O10 K2 119.19(19) . . ?
C40 O11 C41 113.4(3) . . ?
C40 O11 K2 103.22(18) . . ?
C41 O11 K2 104.43(19) . . ?
C38 O12 C39 112.5(3) . . ?
C38 O12 K2 124.5(2) . . ?
C39 O12 K2 119.76(19) . . ?
C13 B1 C1 108.4(3) . . ?
C13 B1 C7 110.5(3) . . ?
C1 B1 C7 108.9(3) . . ?
C13 B1 C19 109.7(3) . . ?
C1 B1 C19 108.4(3) . . ?
C7 B1 C19 111.0(3) . . ?
C67 B2 C55 111.7(3) . . ?
C67 B2 C49 110.9(3) . . ?
C55 B2 C49 109.2(3) . . ?
C67 B2 C61 109.6(3) . . ?
C55 B2 C61 108.7(3) . . ?
C49 B2 C61 106.6(2) . . ?
C6 C1 C2 114.8(3) . . ?
C6 C1 B1 121.4(3) . . ?
C2 C1 B1 123.7(3) . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 122.4(3) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
C12 C7 C8 114.5(3) . . ?
C12 C7 B1 124.1(3) . . ?
C8 C7 B1 121.3(3) . . ?
C9 C8 C7 123.4(3) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 122.9(3) . . ?
C11 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
C18 C13 C14 113.8(3) . . ?
C18 C13 B1 124.5(3) . . ?
C14 C13 B1 121.6(3) . . ?
C13 C14 C15 123.2(4) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 123.6(3) . . ?
C13 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C20 C19 C24 113.6(3) . . ?
C20 C19 B1 125.5(3) . . ?
C24 C19 B1 120.9(3) . . ?
C19 C20 C21 123.3(3) . . ?
C19 C20 K1 114.5(2) . . ?
C21 C20 K1 73.5(2) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
K1 C20 H20 82.1 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 K1 109.8(3) . . ?
C20 C21 K1 83.5(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
K1 C21 H21 76.9 . . ?
C21 C22 C23 118.7(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 124.0(3) . . ?
C23 C24 H24 118.0 . . ?
C19 C24 H24 118.0 . . ?
O1 C25 C26 116.7(4) . . ?
O1 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
O1 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 O2 114.0(4) . . ?
C25 C26 H26A 108.8 . . ?
O2 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
O2 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
O2 C27 C28 110.8(3) . . ?
O2 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
O3 C28 C27 109.9(3) . . ?
O3 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
O3 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O3 C29 C30 109.4(3) . . ?
O3 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
O3 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
O4 C30 C29 109.1(3) . . ?
O4 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
O4 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O4 C31 C32 107.5(3) . . ?
O4 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
O4 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
O5 C32 C31 108.3(3) . . ?
O5 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
O5 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O5 C33 C34 109.7(3) . . ?
O5 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O5 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O6 C34 C33 109.2(3) . . ?
O6 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
O6 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 O6 110.9(3) . . ?
C36 C35 H35A 109.5 . . ?
O6 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
O6 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
O1 C36 C35 114.5(4) . . ?
O1 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
O1 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
O7 C37 C38 109.8(3) . . ?
O7 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
O7 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
O12 C38 C37 109.5(3) . . ?
O12 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
O12 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
O12 C39 C40 108.7(3) . . ?
O12 C39 H39A 109.9 . . ?
C40 C39 H39A 109.9 . . ?
O12 C39 H39B 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O11 C40 C39 109.3(3) . . ?
O11 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
O11 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O11 C41 C42 108.4(3) . . ?
O11 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
O11 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O10 C42 C41 109.0(3) . . ?
O10 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
O10 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O10 C43 C44 111.5(3) . . ?
O10 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
O10 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
O9 C44 C43 111.3(3) . . ?
O9 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
O9 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
O9 C45 C46 109.6(3) . . ?
O9 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
O9 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
O8 C46 C45 110.2(3) . . ?
O8 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
O8 C46 H46B 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
O8 C47 C48 113.8(3) . . ?
O8 C47 H47A 108.8 . . ?
C48 C47 H47A 108.8 . . ?
O8 C47 H47B 108.8 . . ?
C48 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
O7 C48 C47 113.7(3) . . ?
O7 C48 H48A 108.8 . . ?
C47 C48 H48A 108.8 . . ?
O7 C48 H48B 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C54 114.2(3) . . ?
C50 C49 B2 122.8(3) . . ?
C54 C49 B2 122.6(3) . . ?
C50 C49 K2 72.50(18) . . ?
C54 C49 K2 78.31(19) . . ?
B2 C49 K2 123.72(19) . . ?
C51 C50 C49 123.5(3) . . ?
C51 C50 K2 76.9(2) . . ?
C49 C50 K2 84.01(19) . . ?
C51 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
K2 C50 H50 110.5 . . ?
C52 C51 C50 119.8(3) . . ?
C52 C51 K2 81.5(2) . . ?
C50 C51 K2 78.9(2) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
K2 C51 H51 109.9 . . ?
C53 C52 C51 118.4(3) . . ?
C53 C52 K2 81.0(2) . . ?
C51 C52 K2 74.6(2) . . ?
C53 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
K2 C52 H52 114.4 . . ?
C52 C53 C54 120.9(3) . . ?
C52 C53 K2 76.0(2) . . ?
C54 C53 K2 79.4(2) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
K2 C53 H53 115.6 . . ?
C53 C54 C49 123.0(3) . . ?
C53 C54 K2 77.6(2) . . ?
C49 C54 K2 78.35(19) . . ?
C53 C54 H54 118.5 . . ?
C49 C54 H54 118.5 . . ?
K2 C54 H54 115.9 . . ?
C56 C55 C60 114.7(3) . . ?
C56 C55 B2 123.6(3) . . ?
C60 C55 B2 121.8(3) . . ?
C55 C56 C57 122.8(3) . . ?
C55 C56 H56 118.6 . . ?
C57 C56 H56 118.6 . . ?
C58 C57 C56 120.4(3) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 118.8(3) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C55 123.6(3) . . ?
C59 C60 H60 118.2 . . ?
C55 C60 H60 118.2 . . ?
C62 C61 C66 114.7(3) . . ?
C62 C61 B2 121.7(3) . . ?
C66 C61 B2 123.5(3) . . ?
C63 C62 C61 123.3(3) . . ?
C63 C62 H62 118.3 . . ?
C61 C62 H62 118.3 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 118.8(3) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 123.0(3) . . ?
C65 C66 H66 118.5 . . ?
C61 C66 H66 118.5 . . ?
C72 C67 C68 114.4(3) . . ?
C72 C67 B2 124.7(3) . . ?
C68 C67 B2 120.9(3) . . ?
C69 C68 C67 122.7(3) . . ?
C69 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C70 C69 C68 120.1(4) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C71 C70 C69 118.9(3) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C70 C71 C72 120.4(3) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C67 123.6(3) . . ?
C71 C72 H72 118.2 . . ?
C67 C72 H72 118.2 . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.062

