# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_Compound_I
#-----------------------------------------------------------------------------
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H118 B2 K2 O8'
_chemical_formula_sum            'C76 H118 B2 K2 O8'
_chemical_formula_weight         1259.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   16.1537(3)
_cell_length_b                   19.9550(4)
_cell_length_c                   22.8279(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7358.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8205
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Prism
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_T_max  0.8139
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius APEX2 CCD'
_diffrn_measurement_method       ' ω and φ scans '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77463
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.87
_diffrn_reflns_theta_max         72.96
_reflns_number_total             7247
_reflns_number_gt                5969
_reflns_threshold_expression     >2sigma(I)

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1322P)²+4.4556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7247
_refine_ls_number_parameters     415
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.011
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.33608(3) 0.94686(3) 0.01713(3) 0.0570(2) Uani 1 1 d . . .
O1 O 0.28587(13) 0.85401(11) 0.09638(9) 0.0715(5) Uani 1 1 d . . .
O2 O 0.22869(16) 1.04821(12) 0.00682(11) 0.0815(7) Uani 1 1 d . . .
O3 O 0.24047(16) 0.86499(11) -0.04575(11) 0.0813(7) Uani 1 1 d . . .
B1 B 0.47735(16) 1.04131(13) 0.08429(11) 0.0430(5) Uani 1 1 d . . .
C1 C 0.49282(14) 1.02658(11) 0.02061(9) 0.0414(5) Uani 1 1 d . . .
C2 C 0.48935(13) 1.09974(11) 0.00735(10) 0.0415(5) Uani 1 1 d . . .
C3 C 0.49950(15) 1.14558(11) -0.03709(10) 0.0462(5) Uani 1 1 d . . .
H3 H 0.5111 1.1318 -0.0761 0.055 Uiso 1 1 calc R . .
C4 C 0.49179(16) 1.21464(12) -0.02204(11) 0.0538(6) Uani 1 1 d . . .
H4 H 0.4984 1.2477 -0.0517 0.065 Uiso 1 1 calc R . .
C5 C 0.47524(18) 1.23425(13) 0.03371(13) 0.0602(6) Uani 1 1 d . . .
H5 H 0.4703 1.2807 0.0423 0.072 Uiso 1 1 calc R . .
C6 C 0.46516(17) 1.18693(13) 0.07938(12) 0.0584(6) Uani 1 1 d . . .
H6 H 0.4532 1.2012 0.1182 0.070 Uiso 1 1 calc R . .
C7 C 0.47299(14) 1.12033(12) 0.06656(10) 0.0473(5) Uani 1 1 d . . .
C8 C 0.47060(15) 1.00404(11) 0.14576(9) 0.0447(5) Uani 1 1 d . A .
C9 C 0.53554(17) 0.96409(12) 0.16839(10) 0.0512(6) Uani 1 1 d . . .
C10 C 0.5291(2) 0.93644(16) 0.22437(12) 0.0674(8) Uani 1 1 d . A .
H10 H 0.5733 0.9097 0.2386 0.081 Uiso 1 1 calc R . .
C11 C 0.4612(2) 0.94643(18) 0.25968(12) 0.0759(10) Uani 1 1 d . . .
C12 C 0.39742(19) 0.98504(17) 0.23765(11) 0.0679(8) Uani 1 1 d . A .
H12 H 0.3499 0.9925 0.2613 0.081 Uiso 1 1 calc R . .
C13 C 0.40058(16) 1.01350(13) 0.18166(10) 0.0511(6) Uani 1 1 d . . .
C14 C 0.61494(18) 0.95532(13) 0.13385(12) 0.0582(6) Uani 1 1 d . . .
H14 H 0.5994 0.9541 0.0915 0.070 Uiso 1 1 calc R . .
C15 C 0.6618(3) 0.8908(2) 0.1469(2) 0.0994(13) Uani 1 1 d . . .
H15A H 0.6846 0.8928 0.1867 0.149 Uiso 1 1 calc R . .
H15B H 0.7070 0.8855 0.1187 0.149 Uiso 1 1 calc R . .
H15C H 0.6239 0.8526 0.1438 0.149 Uiso 1 1 calc R . .
C16 C 0.67125(18) 1.01577(18) 0.14234(14) 0.0697(8) Uani 1 1 d . . .
H16A H 0.6421 1.0565 0.1300 0.105 Uiso 1 1 calc R . .
H16B H 0.7214 1.0101 0.1187 0.105 Uiso 1 1 calc R . .
H16C H 0.6864 1.0196 0.1838 0.105 Uiso 1 1 calc R . .
C17 C 0.4411(5) 0.9339(4) 0.3267(3) 0.0601(12) Uani 0.423(5) 1 d PD A 1
H17 H 0.3863 0.9532 0.3380 0.072 Uiso 0.423(5) 1 calc PR A 1
C18 C 0.5108(17) 0.962(2) 0.364(2) 0.0840(17) Uani 0.423(5) 1 d PD A 1
H18A H 0.5028 0.9485 0.4049 0.126 Uiso 0.423(5) 1 calc PR A 1
H18B H 0.5105 1.0112 0.3615 0.126 Uiso 0.423(5) 1 calc PR A 1
H18C H 0.5639 0.9450 0.3499 0.126 Uiso 0.423(5) 1 calc PR A 1
C19 C 0.4405(6) 0.8579(4) 0.3296(3) 0.0845(17) Uani 0.423(5) 1 d PD A 1
H19A H 0.4921 0.8404 0.3130 0.127 Uiso 0.423(5) 1 calc PR A 1
H19B H 0.3934 0.8406 0.3071 0.127 Uiso 0.423(5) 1 calc PR A 1
H19C H 0.4355 0.8436 0.3705 0.127 Uiso 0.423(5) 1 calc PR A 1
C17' C 0.4705(3) 0.9075(3) 0.3182(2) 0.0601(12) Uani 0.577(5) 1 d PD A 2
H17' H 0.5098 0.8693 0.3131 0.072 Uiso 0.577(5) 1 calc PR A 2
C18' C 0.5045(13) 0.9569(17) 0.3628(17) 0.0840(17) Uani 0.577(5) 1 d PD A 2
H18D H 0.4660 0.9946 0.3670 0.126 Uiso 0.577(5) 1 calc PR A 2
H18E H 0.5584 0.9736 0.3496 0.126 Uiso 0.577(5) 1 calc PR A 2
H18F H 0.5109 0.9344 0.4007 0.126 Uiso 0.577(5) 1 calc PR A 2
C19' C 0.3873(4) 0.8819(4) 0.3390(3) 0.0845(17) Uani 0.577(5) 1 d PD A 2
H19D H 0.3953 0.8526 0.3730 0.127 Uiso 0.577(5) 1 calc PR A 2
H19E H 0.3606 0.8566 0.3074 0.127 Uiso 0.577(5) 1 calc PR A 2
H19F H 0.3522 0.9199 0.3500 0.127 Uiso 0.577(5) 1 calc PR A 2
C20 C 0.32702(16) 1.05410(13) 0.16092(12) 0.0559(6) Uani 1 1 d . A .
H20 H 0.3380 1.0675 0.1194 0.067 Uiso 1 1 calc R . .
C21 C 0.24640(18) 1.01379(15) 0.16160(13) 0.0636(7) Uani 1 1 d . . .
H21A H 0.2531 0.9733 0.1378 0.095 Uiso 1 1 calc R A .
H21B H 0.2015 1.0412 0.1455 0.095 Uiso 1 1 calc R . .
H21C H 0.2330 1.0011 0.2020 0.095 Uiso 1 1 calc R . .
C22 C 0.3168(2) 1.11830(18) 0.19664(18) 0.0839(10) Uani 1 1 d . . .
H22A H 0.3122 1.1070 0.2383 0.126 Uiso 1 1 calc R A .
H22B H 0.2666 1.1418 0.1840 0.126 Uiso 1 1 calc R . .
H22C H 0.3650 1.1473 0.1906 0.126 Uiso 1 1 calc R . .
C23 C 0.33168(19) 0.83015(19) 0.14558(15) 0.0741(8) Uani 1 1 d . . .
H23A H 0.3713 0.8646 0.1593 0.089 Uiso 1 1 calc R . .
H23B H 0.3629 0.7892 0.1352 0.089 Uiso 1 1 calc R . .
C24 C 0.2688(3) 0.8153(2) 0.19214(18) 0.0962(12) Uani 1 1 d . . .
H24A H 0.2803 0.7714 0.2107 0.115 Uiso 1 1 calc R . .
H24B H 0.2695 0.8504 0.2227 0.115 Uiso 1 1 calc R . .
C25 C 0.1894(3) 0.8141(2) 0.1625(2) 0.1047(14) Uani 1 1 d . . .
H25A H 0.1533 0.8503 0.1776 0.126 Uiso 1 1 calc R . .
H25B H 0.1614 0.7706 0.1691 0.126 Uiso 1 1 calc R . .
C26 C 0.2059(2) 0.8241(2) 0.09958(18) 0.0894(11) Uani 1 1 d . . .
H26A H 0.2052 0.7807 0.0786 0.107 Uiso 1 1 calc R . .
H26B H 0.1637 0.8539 0.0820 0.107 Uiso 1 1 calc R . .
C27 C 0.2427(3) 1.1189(2) 0.0114(2) 0.0952(12) Uani 1 1 d . . .
H27A H 0.2518 1.1388 -0.0278 0.114 Uiso 1 1 calc R . .
H27B H 0.2918 1.1281 0.0361 0.114 Uiso 1 1 calc R . .
C28 C 0.1686(3) 1.1462(2) 0.0381(3) 0.1230(19) Uani 1 1 d . . .
H28A H 0.1556 1.1906 0.0212 0.148 Uiso 1 1 calc R . .
H28B H 0.1764 1.1514 0.0809 0.148 Uiso 1 1 calc R . .
C29 C 0.0996(3) 1.0974(2) 0.02571(18) 0.0968(13) Uani 1 1 d . . .
H29A H 0.0669 1.0885 0.0615 0.116 Uiso 1 1 calc R . .
H29B H 0.0623 1.1149 -0.0051 0.116 Uiso 1 1 calc R . .
C30 C 0.1425(3) 1.0358(2) 0.0056(2) 0.0940(11) Uani 1 1 d . . .
H30A H 0.1287 0.9977 0.0316 0.113 Uiso 1 1 calc R . .
H30B H 0.1248 1.0243 -0.0347 0.113 Uiso 1 1 calc R . .
C31 C 0.2889(4) 0.8076(3) -0.0517(3) 0.143(2) Uani 1 1 d . . .
H31A H 0.3481 0.8196 -0.0479 0.171 Uiso 1 1 calc R . .
H31B H 0.2751 0.7754 -0.0201 0.171 Uiso 1 1 calc R . .
C32 C 0.2753(4) 0.7782(3) -0.1053(3) 0.138(2) Uani 1 1 d . . .
H32A H 0.2675 0.7292 -0.1008 0.165 Uiso 1 1 calc R . .
H32B H 0.3229 0.7861 -0.1317 0.165 Uiso 1 1 calc R . .
C33 C 0.2002(5) 0.8090(3) -0.1294(2) 0.141(2) Uani 1 1 d . . .
H33A H 0.1568 0.7748 -0.1357 0.169 Uiso 1 1 calc R . .
H33B H 0.2123 0.8312 -0.1672 0.169 Uiso 1 1 calc R . .
C34 C 0.1727(2) 0.8595(2) -0.0844(2) 0.0893(11) Uani 1 1 d . . .
H34A H 0.1604 0.9032 -0.1030 0.107 Uiso 1 1 calc R . .
H34B H 0.1227 0.8437 -0.0635 0.107 Uiso 1 1 calc R . .
O4 O 0.5129(3) 0.1833(4) 0.3258(2) 0.219(3) Uani 1 1 d DU . .
C35 C 0.5028(4) 0.2277(3) 0.2776(3) 0.1314(19) Uani 1 1 d D . .
H35A H 0.5201 0.2739 0.2879 0.158 Uiso 1 1 calc R . .
H35B H 0.4446 0.2285 0.2639 0.158 Uiso 1 1 calc R . .
C36 C 0.5594(6) 0.1977(5) 0.2318(3) 0.231(6) Uani 1 1 d D . .
H36A H 0.5323 0.1954 0.1929 0.277 Uiso 1 1 calc R . .
H36B H 0.6119 0.2231 0.2284 0.277 Uiso 1 1 calc R . .
C37 C 0.5727(5) 0.1307(4) 0.2569(3) 0.182(4) Uani 1 1 d D . .
H37A H 0.5260 0.1007 0.2468 0.218 Uiso 1 1 calc R . .
H37B H 0.6244 0.1108 0.2414 0.218 Uiso 1 1 calc R . .
C38 C 0.5782(7) 0.1389(5) 0.3183(3) 0.228(5) Uani 1 1 d DU . .
H38A H 0.5691 0.0962 0.3395 0.274 Uiso 1 1 calc R . .
H38B H 0.6318 0.1586 0.3303 0.274 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.667(2) . ?
K1 O2 2.675(2) . ?
K1 O1 2.714(2) . ?
K1 C1 2.943(2) 5_675 ?
K1 C1 2.991(2) . ?
K1 C2 3.021(2) 5_675 ?
K1 C3 3.266(2) 5_675 ?
K1 C31 3.282(5) . ?
K1 B1 3.333(3) . ?
O1 C26 1.426(4) . ?
O1 C23 1.427(4) . ?
O2 C30 1.414(5) . ?
O2 C27 1.432(5) . ?
O3 C31 1.394(5) . ?
O3 C34 1.410(4) . ?
B1 C1 1.504(3) . ?
B1 C8 1.592(3) . ?
B1 C7 1.629(4) . ?
C1 C1 1.437(4) 5_675 ?
C1 C2 1.492(3) . ?
C1 K1 2.943(2) 5_675 ?
C2 C3 1.376(3) . ?
C2 C7 1.437(3) . ?
C2 K1 3.021(2) 5_675 ?
C3 C4 1.426(3) . ?
C3 K1 3.266(2) 5_675 ?
C3 H3 0.9500 . ?
C4 C5 1.358(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(4) . ?
C6 H6 0.9500 . ?
C8 C13 1.410(3) . ?
C8 C9 1.415(4) . ?
C9 C10 1.396(4) . ?
C9 C14 1.516(4) . ?
C10 C11 1.376(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(5) . ?
C11 C17' 1.552(6) . ?
C11 C17 1.584(8) . ?
C12 C13 1.400(3) . ?
C12 H12 0.9500 . ?
C13 C20 1.514(4) . ?
C14 C15 1.523(4) . ?
C14 C16 1.523(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.517(5) . ?
C17 C18 1.521(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17' C19' 1.513(4) . ?
C17' C18' 1.521(5) . ?
C17' H17' 1.0000 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20 C22 1.528(4) . ?
C20 C21 1.531(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.500(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.450(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.475(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.450(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.506(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.484(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.376(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.465(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.506(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O4 C38 1.389(6) . ?
O4 C35 1.422(5) . ?
C35 C36 1.513(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.472(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.413(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 K1 O2 92.30(8) . . ?
O3 K1 O1 76.56(7) . . ?
O2 K1 O1 112.40(8) . . ?
O3 K1 C1 119.77(8) . 5_675 ?
O2 K1 C1 116.56(8) . 5_675 ?
O1 K1 C1 126.79(7) . 5_675 ?
O3 K1 C1 146.11(8) . . ?
O2 K1 C1 98.58(7) . . ?
O1 K1 C1 126.76(6) . . ?
C1 K1 C1 28.00(8) 5_675 . ?
O3 K1 C2 104.62(7) . 5_675 ?
O2 K1 C2 145.25(7) . 5_675 ?
O1 K1 C2 101.08(7) . 5_675 ?
C1 K1 C2 28.93(6) 5_675 5_675 ?
C1 K1 C2 51.58(6) . 5_675 ?
O3 K1 C3 101.54(7) . 5_675 ?
O2 K1 C3 165.20(8) . 5_675 ?
O1 K1 C3 76.37(6) . 5_675 ?
C1 K1 C3 51.60(6) 5_675 5_675 ?
C1 K1 C3 66.94(6) . 5_675 ?
C2 K1 C3 24.89(6) 5_675 5_675 ?
O3 K1 C31 24.41(10) . . ?
O2 K1 C31 116.59(11) . . ?
O1 K1 C31 70.81(15) . . ?
C1 K1 C31 103.33(14) 5_675 . ?
C1 K1 C31 131.27(15) . . ?
C2 K1 C31 82.39(13) 5_675 . ?
C3 K1 C31 77.13(10) 5_675 . ?
O3 K1 B1 172.00(8) . . ?
O2 K1 B1 93.26(8) . . ?
O1 K1 B1 106.50(6) . . ?
C1 K1 B1 52.40(6) 5_675 . ?
C1 K1 B1 26.82(6) . . ?
C2 K1 B1 67.68(6) 5_675 . ?
C3 K1 B1 72.45(6) 5_675 . ?
C31 K1 B1 149.08(11) . . ?
C26 O1 C23 106.9(3) . . ?
C26 O1 K1 126.2(2) . . ?
C23 O1 K1 126.70(17) . . ?
C30 O2 C27 109.3(3) . . ?
C30 O2 K1 120.5(2) . . ?
C27 O2 K1 129.5(2) . . ?
C31 O3 C34 108.2(3) . . ?
C31 O3 K1 103.3(2) . . ?
C34 O3 K1 146.5(2) . . ?
C1 B1 C8 140.5(2) . . ?
C1 B1 C7 87.49(17) . . ?
C8 B1 C7 131.9(2) . . ?
C1 B1 K1 63.81(12) . . ?
C8 B1 K1 95.41(13) . . ?
C7 B1 K1 113.79(14) . . ?
C1 C1 C2 126.6(2) 5_675 . ?
C1 C1 B1 143.5(3) 5_675 . ?
C2 C1 B1 89.91(18) . . ?
C1 C1 K1 77.86(17) 5_675 5_675 ?
C2 C1 K1 78.44(12) . 5_675 ?
B1 C1 K1 113.81(15) . 5_675 ?
C1 C1 K1 74.14(17) 5_675 . ?
C2 C1 K1 118.90(14) . . ?
B1 C1 K1 89.37(13) . . ?
K1 C1 K1 152.00(8) 5_675 . ?
C3 C2 C7 121.7(2) . . ?
C3 C2 C1 142.7(2) . . ?
C7 C2 C1 95.51(18) . . ?
C3 C2 K1 87.54(14) . 5_675 ?
C7 C2 K1 115.70(14) . 5_675 ?
C1 C2 K1 72.62(12) . 5_675 ?
C2 C3 C4 117.0(2) . . ?
C2 C3 K1 67.57(13) . 5_675 ?
C4 C3 K1 125.69(17) . 5_675 ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
K1 C3 H3 78.9 5_675 . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 118.7(2) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C2 119.8(2) . . ?
C6 C7 B1 153.1(2) . . ?
C2 C7 B1 87.07(18) . . ?
C13 C8 C9 117.3(2) . . ?
C13 C8 B1 120.3(2) . . ?
C9 C8 B1 122.3(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 C14 119.6(3) . . ?
C8 C9 C14 120.2(2) . . ?
C11 C10 C9 122.6(3) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 117.5(2) . . ?
C10 C11 C17' 110.8(3) . . ?
C12 C11 C17' 131.7(3) . . ?
C10 C11 C17 134.9(4) . . ?
C12 C11 C17 106.7(4) . . ?
C11 C12 C13 122.1(3) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 C20 118.3(2) . . ?
C8 C13 C20 121.3(2) . . ?
C9 C14 C15 114.6(3) . . ?
C9 C14 C16 110.3(2) . . ?
C15 C14 C16 110.3(3) . . ?
C9 C14 H14 107.1 . . ?
C15 C14 H14 107.1 . . ?
C16 C14 H14 107.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 111(2) . . ?
C19 C17 C11 101.6(5) . . ?
C18 C17 C11 109(3) . . ?
C19 C17 H17 111.6 . . ?
C18 C17 H17 111.6 . . ?
C11 C17 H17 111.6 . . ?
C19' C17' C18' 109.2(15) . . ?
C19' C17' C11 110.7(4) . . ?
C18' C17' C11 107(2) . . ?
C19' C17' H17' 110.1 . . ?
C18' C17' H17' 110.1 . . ?
C11 C17' H17' 110.1 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17' C19' H19D 109.5 . . ?
C17' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C13 C20 C22 111.5(3) . . ?
C13 C20 C21 112.5(2) . . ?
C22 C20 C21 110.1(2) . . ?
C13 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C24 105.8(3) . . ?
O1 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
O1 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
C25 C24 C23 105.8(3) . . ?
C25 C24 H24A 110.6 . . ?
C23 C24 H24A 110.6 . . ?
C25 C24 H24B 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
C24 C25 C26 107.0(3) . . ?
C24 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
O1 C26 C25 105.7(3) . . ?
O1 C26 H26A 110.6 . . ?
C25 C26 H26A 110.6 . . ?
O1 C26 H26B 110.6 . . ?
C25 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
O2 C27 C28 105.7(4) . . ?
O2 C27 H27A 110.6 . . ?
C28 C27 H27A 110.6 . . ?
O2 C27 H27B 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
C27 C28 C29 106.8(4) . . ?
C27 C28 H28A 110.4 . . ?
C29 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
C29 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C30 C29 C28 104.4(4) . . ?
C30 C29 H29A 110.9 . . ?
C28 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
C28 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
O2 C30 C29 107.9(4) . . ?
O2 C30 H30A 110.1 . . ?
C29 C30 H30A 110.1 . . ?
O2 C30 H30B 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
C32 C31 O3 110.3(4) . . ?
C32 C31 K1 145.5(5) . . ?
O3 C31 K1 52.26(19) . . ?
C32 C31 H31A 109.6 . . ?
O3 C31 H31A 109.6 . . ?
K1 C31 H31A 61.9 . . ?
C32 C31 H31B 109.6 . . ?
O3 C31 H31B 109.6 . . ?
K1 C31 H31B 104.7 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 C33 106.7(4) . . ?
C31 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C32 C33 C34 105.7(4) . . ?
C32 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
O3 C34 C33 104.4(4) . . ?
O3 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
O3 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
C38 O4 C35 113.0(5) . . ?
O4 C35 C36 102.6(5) . . ?
O4 C35 H35A 111.2 . . ?
C36 C35 H35A 111.2 . . ?
O4 C35 H35B 111.2 . . ?
C36 C35 H35B 111.2 . . ?
H35A C35 H35B 109.2 . . ?
C37 C36 C35 100.3(5) . . ?
C37 C36 H36A 111.7 . . ?
C35 C36 H36A 111.7 . . ?
C37 C36 H36B 111.7 . . ?
C35 C36 H36B 111.7 . . ?
H36A C36 H36B 109.5 . . ?
C38 C37 C36 106.9(6) . . ?
C38 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O4 C38 C37 98.5(7) . . ?
O4 C38 H38A 112.1 . . ?
C37 C38 H38A 112.1 . . ?
O4 C38 H38B 112.1 . . ?
C37 C38 H38B 112.1 . . ?
H38A C38 H38B 109.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 K1 O1 C26 -38.2(3) . . . . ?
O2 K1 O1 C26 48.7(3) . . . . ?
C1 K1 O1 C26 -155.5(3) 5_675 . . . ?
C1 K1 O1 C26 169.3(2) . . . . ?
C2 K1 O1 C26 -140.8(3) 5_675 . . . ?
C3 K1 O1 C26 -143.8(3) 5_675 . . . ?
C31 K1 O1 C26 -62.9(3) . . . . ?
B1 K1 O1 C26 149.5(3) . . . . ?
O3 K1 O1 C23 147.6(2) . . . . ?
O2 K1 O1 C23 -125.5(2) . . . . ?
C1 K1 O1 C23 30.3(3) 5_675 . . . ?
C1 K1 O1 C23 -4.9(3) . . . . ?
C2 K1 O1 C23 45.0(2) 5_675 . . . ?
C3 K1 O1 C23 42.0(2) 5_675 . . . ?
C31 K1 O1 C23 122.9(3) . . . . ?
B1 K1 O1 C23 -24.7(2) . . . . ?
O3 K1 O2 C30 34.6(3) . . . . ?
O1 K1 O2 C30 -41.8(3) . . . . ?
C1 K1 O2 C30 159.8(3) 5_675 . . . ?
C1 K1 O2 C30 -177.6(3) . . . . ?
C2 K1 O2 C30 154.7(3) 5_675 . . . ?
C3 K1 O2 C30 -166.0(3) 5_675 . . . ?
C31 K1 O2 C30 37.2(3) . . . . ?
B1 K1 O2 C30 -151.1(3) . . . . ?
O3 K1 O2 C27 -156.7(3) . . . . ?
O1 K1 O2 C27 126.9(3) . . . . ?
C1 K1 O2 C27 -31.6(3) 5_675 . . . ?
C1 K1 O2 C27 -8.9(3) . . . . ?
C2 K1 O2 C27 -36.6(4) 5_675 . . . ?
C3 K1 O2 C27 2.7(5) 5_675 . . . ?
C31 K1 O2 C27 -154.1(3) . . . . ?
B1 K1 O2 C27 17.5(3) . . . . ?
O2 K1 O3 C31 174.4(4) . . . . ?
O1 K1 O3 C31 -73.1(4) . . . . ?
C1 K1 O3 C31 51.8(4) 5_675 . . . ?
C1 K1 O3 C31 65.3(4) . . . . ?
C2 K1 O3 C31 25.1(4) 5_675 . . . ?
C3 K1 O3 C31 -0.3(4) 5_675 . . . ?
O2 K1 O3 C34 14.9(4) . . . . ?
O1 K1 O3 C34 127.4(5) . . . . ?
C1 K1 O3 C34 -107.7(4) 5_675 . . . ?
C1 K1 O3 C34 -94.3(5) . . . . ?
C2 K1 O3 C34 -134.5(4) 5_675 . . . ?
C3 K1 O3 C34 -159.9(4) 5_675 . . . ?
C31 K1 O3 C34 -159.5(6) . . . . ?
O2 K1 B1 C1 -102.61(14) . . . . ?
O1 K1 B1 C1 142.87(14) . . . . ?
C1 K1 B1 C1 18.80(16) 5_675 . . . ?
C2 K1 B1 C1 47.42(13) 5_675 . . . ?
C3 K1 B1 C1 73.44(14) 5_675 . . . ?
C31 K1 B1 C1 62.8(3) . . . . ?
O2 K1 B1 C8 112.54(14) . . . . ?
O1 K1 B1 C8 -1.97(15) . . . . ?
C1 K1 B1 C8 -126.04(16) 5_675 . . . ?
C1 K1 B1 C8 -144.8(2) . . . . ?
C2 K1 B1 C8 -97.43(14) 5_675 . . . ?
C3 K1 B1 C8 -71.40(14) 5_675 . . . ?
C31 K1 B1 C8 -82.0(3) . . . . ?
O2 K1 B1 C7 -28.28(16) . . . . ?
O1 K1 B1 C7 -142.80(15) . . . . ?
C1 K1 B1 C7 93.14(16) 5_675 . . . ?
C1 K1 B1 C7 74.33(18) . . . . ?
C2 K1 B1 C7 121.75(16) 5_675 . . . ?
C3 K1 B1 C7 147.77(16) 5_675 . . . ?
C31 K1 B1 C7 137.1(3) . . . . ?
C8 B1 C1 C1 2.8(7) . . . 5_675 ?
C7 B1 C1 C1 -179.8(4) . . . 5_675 ?
K1 B1 C1 C1 -61.7(4) . . . 5_675 ?
C8 B1 C1 C2 -176.7(3) . . . . ?
C7 B1 C1 C2 0.77(16) . . . . ?
K1 B1 C1 C2 118.90(14) . . . . ?
C8 B1 C1 K1 -99.4(3) . . . 5_675 ?
C7 B1 C1 K1 78.08(16) . . . 5_675 ?
K1 B1 C1 K1 -163.79(13) . . . 5_675 ?
C8 B1 C1 K1 64.4(3) . . . . ?
C7 B1 C1 K1 -118.13(13) . . . . ?
O3 K1 C1 C1 -25.5(2) . . . 5_675 ?
O2 K1 C1 C1 -132.78(17) . . . 5_675 ?
O1 K1 C1 C1 100.80(17) . . . 5_675 ?
C2 K1 C1 C1 27.43(15) 5_675 . . 5_675 ?
C3 K1 C1 C1 50.41(16) 5_675 . . 5_675 ?
C31 K1 C1 C1 4.5(2) . . . 5_675 ?
B1 K1 C1 C1 147.1(3) . . . 5_675 ?
O3 K1 C1 C2 97.93(18) . . . . ?
O2 K1 C1 C2 -9.38(16) . . . . ?
O1 K1 C1 C2 -135.80(15) . . . . ?
C1 K1 C1 C2 123.4(3) 5_675 . . . ?
C2 K1 C1 C2 150.83(15) 5_675 . . . ?
C3 K1 C1 C2 173.81(17) 5_675 . . . ?
C31 K1 C1 C2 127.89(19) . . . . ?
B1 K1 C1 C2 -89.5(2) . . . . ?
O3 K1 C1 B1 -172.52(14) . . . . ?
O2 K1 C1 B1 80.17(14) . . . . ?
O1 K1 C1 B1 -46.25(16) . . . . ?
C1 K1 C1 B1 -147.1(3) 5_675 . . . ?
C2 K1 C1 B1 -119.62(16) 5_675 . . . ?
C3 K1 C1 B1 -96.64(14) 5_675 . . . ?
C31 K1 C1 B1 -142.56(18) . . . . ?
O3 K1 C1 K1 -25.5(2) . . . 5_675 ?
O2 K1 C1 K1 -132.78(17) . . . 5_675 ?
O1 K1 C1 K1 100.80(17) . . . 5_675 ?
C1 K1 C1 K1 0.0 5_675 . . 5_675 ?
C2 K1 C1 K1 27.43(15) 5_675 . . 5_675 ?
C3 K1 C1 K1 50.41(16) 5_675 . . 5_675 ?
C31 K1 C1 K1 4.5(2) . . . 5_675 ?
B1 K1 C1 K1 147.1(3) . . . 5_675 ?
C1 C1 C2 C3 -4.3(5) 5_675 . . . ?
B1 C1 C2 C3 175.3(3) . . . . ?
K1 C1 C2 C3 61.0(3) 5_675 . . . ?
K1 C1 C2 C3 -95.5(3) . . . . ?
C1 C1 C2 C7 179.5(3) 5_675 . . . ?
B1 C1 C2 C7 -0.88(19) . . . . ?
K1 C1 C2 C7 -115.23(14) 5_675 . . . ?
K1 C1 C2 C7 88.35(17) . . . . ?
C1 C1 C2 K1 -65.2(3) 5_675 . . 5_675 ?
B1 C1 C2 K1 114.36(14) . . . 5_675 ?
K1 C1 C2 K1 -156.42(11) . . . 5_675 ?
C7 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 -176.5(3) . . . . ?
K1 C2 C3 C4 -119.9(2) 5_675 . . . ?
C7 C2 C3 K1 118.9(2) . . . 5_675 ?
C1 C2 C3 K1 -56.6(3) . . . 5_675 ?
C2 C3 C4 C5 0.1(4) . . . . ?
K1 C3 C4 C5 -80.7(3) 5_675 . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C2 -1.3(4) . . . . ?
C5 C6 C7 B1 174.5(4) . . . . ?
C3 C2 C7 C6 1.6(3) . . . . ?
C1 C2 C7 C6 178.9(2) . . . . ?
K1 C2 C7 C6 105.6(2) 5_675 . . . ?
C3 C2 C7 B1 -176.5(2) . . . . ?
C1 C2 C7 B1 0.81(17) . . . . ?
K1 C2 C7 B1 -72.54(16) 5_675 . . . ?
C1 B1 C7 C6 -177.2(5) . . . . ?
C8 B1 C7 C6 0.6(6) . . . . ?
K1 B1 C7 C6 123.0(5) . . . . ?
C1 B1 C7 C2 -0.80(17) . . . . ?
C8 B1 C7 C2 177.0(3) . . . . ?
K1 B1 C7 C2 -60.66(16) . . . . ?
C1 B1 C8 C13 -127.2(3) . . . . ?
C7 B1 C8 C13 56.2(3) . . . . ?
K1 B1 C8 C13 -72.8(2) . . . . ?
C1 B1 C8 C9 57.0(4) . . . . ?
C7 B1 C8 C9 -119.6(3) . . . . ?
K1 B1 C8 C9 111.4(2) . . . . ?
C13 C8 C9 C10 -0.6(3) . . . . ?
B1 C8 C9 C10 175.3(2) . . . . ?
C13 C8 C9 C14 -176.2(2) . . . . ?
B1 C8 C9 C14 -0.2(3) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C14 C9 C10 C11 175.3(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C9 C10 C11 C17' 178.0(3) . . . . ?
C9 C10 C11 C17 -167.2(5) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C17' C11 C12 C13 -176.9(4) . . . . ?
C17 C11 C12 C13 170.9(4) . . . . ?
C11 C12 C13 C8 -0.7(4) . . . . ?
C11 C12 C13 C20 179.0(3) . . . . ?
C9 C8 C13 C12 1.1(3) . . . . ?
B1 C8 C13 C12 -174.9(2) . . . . ?
C9 C8 C13 C20 -178.6(2) . . . . ?
B1 C8 C13 C20 5.4(3) . . . . ?
C10 C9 C14 C15 30.4(4) . . . . ?
C8 C9 C14 C15 -154.1(3) . . . . ?
C10 C9 C14 C16 -94.9(3) . . . . ?
C8 C9 C14 C16 80.7(3) . . . . ?
C10 C11 C17 C19 -68.3(8) . . . . ?
C12 C11 C17 C19 122.9(6) . . . . ?
C17' C11 C17 C19 -36.7(7) . . . . ?
C10 C11 C17 C18 48.6(18) . . . . ?
C12 C11 C17 C18 -120.1(16) . . . . ?
C17' C11 C17 C18 80.2(19) . . . . ?
C10 C11 C17' C19' -145.1(5) . . . . ?
C12 C11 C17' C19' 31.8(8) . . . . ?
C17 C11 C17' C19' 58.3(8) . . . . ?
C10 C11 C17' C18' 96.2(10) . . . . ?
C12 C11 C17' C18' -86.9(10) . . . . ?
C17 C11 C17' C18' -60.4(14) . . . . ?
C12 C13 C20 C22 66.6(3) . . . . ?
C8 C13 C20 C22 -113.7(3) . . . . ?
C12 C13 C20 C21 -57.6(3) . . . . ?
C8 C13 C20 C21 122.1(2) . . . . ?
C26 O1 C23 C24 -28.1(4) . . . . ?
K1 O1 C23 C24 147.0(2) . . . . ?
O1 C23 C24 C25 15.0(4) . . . . ?
C23 C24 C25 C26 3.2(5) . . . . ?
C23 O1 C26 C25 30.2(4) . . . . ?
K1 O1 C26 C25 -145.0(3) . . . . ?
C24 C25 C26 O1 -20.3(5) . . . . ?
C30 O2 C27 C28 24.4(5) . . . . ?
K1 O2 C27 C28 -145.3(3) . . . . ?
O2 C27 C28 C29 -23.5(5) . . . . ?
C27 C28 C29 C30 14.3(5) . . . . ?
C27 O2 C30 C29 -15.3(5) . . . . ?
K1 O2 C30 C29 155.4(3) . . . . ?
C28 C29 C30 O2 0.4(5) . . . . ?
C34 O3 C31 C32 22.7(8) . . . . ?
K1 O3 C31 C32 -145.6(5) . . . . ?
C34 O3 C31 K1 168.3(4) . . . . ?
O3 K1 C31 C32 69.4(7) . . . . ?
O2 K1 C31 C32 63.2(9) . . . . ?
O1 K1 C31 C32 169.2(8) . . . . ?
C1 K1 C31 C32 -66.1(8) 5_675 . . . ?
C1 K1 C31 C32 -68.2(8) . . . . ?
C2 K1 C31 C32 -86.2(8) 5_675 . . . ?
C3 K1 C31 C32 -110.9(8) 5_675 . . . ?
B1 K1 C31 C32 -100.5(7) . . . . ?
O2 K1 C31 O3 -6.2(4) . . . . ?
O1 K1 C31 O3 99.8(4) . . . . ?
C1 K1 C31 O3 -135.5(3) 5_675 . . . ?
C1 K1 C31 O3 -137.6(3) . . . . ?
C2 K1 C31 O3 -155.6(4) 5_675 . . . ?
C3 K1 C31 O3 179.7(4) 5_675 . . . ?
B1 K1 C31 O3 -169.90(19) . . . . ?
O3 C31 C32 C33 -13.9(9) . . . . ?
K1 C31 C32 C33 -66.0(10) . . . . ?
C31 C32 C33 C34 0.6(8) . . . . ?
C31 O3 C34 C33 -20.9(6) . . . . ?
K1 O3 C34 C33 138.1(4) . . . . ?
C32 C33 C34 O3 12.4(6) . . . . ?
C38 O4 C35 C36 10.9(10) . . . . ?
O4 C35 C36 C37 15.8(8) . . . . ?
C35 C36 C37 C38 -37.7(9) . . . . ?
C35 O4 C38 C37 -33.5(11) . . . . ?
C36 C37 C38 O4 43.5(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        72.96
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 997321'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_I
#-----------------------------------------------------------------------------
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H43 B K O2'
_chemical_formula_sum            'C30 H43 B K O2'
_chemical_formula_weight         485.55

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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.3128(2)
_cell_length_b                   14.6667(2)
_cell_length_c                   19.3119(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0051(10)
_cell_angle_gamma                90.00
_cell_volume                     2857.13(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    12507
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9476
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius APEX2 CCD'
_diffrn_measurement_method       ' ω and φ scans '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23720
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.57
_reflns_number_total             6559
_reflns_number_gt                5625
_reflns_threshold_expression     >2sigma(I)

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0712P)²+3.5875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6559
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.68552(5) 0.59508(3) 0.09620(3) 0.03643(15) Uani 1 1 d . . .
O1 O 0.91104(19) 0.65659(13) 0.07281(10) 0.0482(5) Uani 1 1 d . . .
O2 O 0.6545(2) 0.63694(18) 0.22397(11) 0.0619(6) Uani 1 1 d . . .
C1 C 0.5498(2) 0.46478(15) -0.00145(12) 0.0345(5) Uani 1 1 d . . .
C2 C 0.6159(2) 0.49342(17) -0.05889(11) 0.0343(5) Uani 1 1 d . . .
C3 C 0.5621(2) 0.57530(17) -0.09054(13) 0.0365(5) Uani 1 1 d . . .
C4 C 0.6144(3) 0.61064(19) -0.14432(13) 0.0414(6) Uani 1 1 d . . .
H4 H 0.5795 0.6658 -0.1664 0.050 Uiso 1 1 calc R . .
C5 C 0.7184(3) 0.56694(19) -0.16742(13) 0.0413(6) Uani 1 1 d . . .
H5 H 0.7527 0.5932 -0.2048 0.050 Uiso 1 1 calc R . .
C6 C 0.7724(2) 0.48633(18) -0.13706(13) 0.0397(5) Uani 1 1 d . . .
H6 H 0.8433 0.4577 -0.1533 0.048 Uiso 1 1 calc R . .
C7 C 0.7216(2) 0.44778(18) -0.08255(13) 0.0393(5) Uani 1 1 d . . .
H7 H 0.7564 0.3921 -0.0613 0.047 Uiso 1 1 calc R . .
C8 C 0.6439(2) 0.30410(15) 0.07270(12) 0.0319(5) Uani 1 1 d . . .
C9 C 0.6330(2) 0.22431(14) 0.03031(11) 0.0296(4) Uani 1 1 d . . .
C10 C 0.7068(2) 0.14697(14) 0.05406(11) 0.0292(4) Uani 1 1 d . . .
H10 H 0.6966 0.0941 0.0250 0.035 Uiso 1 1 calc R . .
C11 C 0.7952(2) 0.14488(14) 0.11916(11) 0.0293(4) Uani 1 1 d . . .
C12 C 0.8078(2) 0.22324(15) 0.16002(11) 0.0296(4) Uani 1 1 d . . .
H12 H 0.8681 0.2235 0.2045 0.036 Uiso 1 1 calc R . .
C13 C 0.7346(2) 0.30179(14) 0.13781(12) 0.0296(4) Uani 1 1 d . . .
C14 C 0.5338(2) 0.22239(16) -0.04011(12) 0.0347(5) Uani 1 1 d . . .
H14 H 0.5340 0.2843 -0.0619 0.042 Uiso 1 1 calc R . .
C15 C 0.3947(2) 0.20561(17) -0.02739(13) 0.0395(5) Uani 1 1 d . . .
H15A H 0.3912 0.1455 -0.0057 0.059 Uiso 1 1 calc R . .
H15B H 0.3306 0.2078 -0.0726 0.059 Uiso 1 1 calc R . .
H15C H 0.3728 0.2527 0.0043 0.059 Uiso 1 1 calc R . .
C16 C 0.5650(3) 0.1536(2) -0.09335(13) 0.0485(6) Uani 1 1 d . . .
H16A H 0.5032 0.1620 -0.1389 0.058 Uiso 1 1 calc R . .
H16B H 0.5559 0.0917 -0.0759 0.058 Uiso 1 1 calc R . .
H16C H 0.6560 0.1629 -0.0996 0.058 Uiso 1 1 calc R . .
C17 C 0.8744(2) 0.06008(15) 0.14481(13) 0.0353(5) Uani 1 1 d . . .
H17 H 0.9321 0.0745 0.1919 0.042 Uiso 1 1 calc R . .
C18 C 0.9642(3) 0.0322(2) 0.09556(17) 0.0517(7) Uani 1 1 d . . .
H18A H 1.0175 -0.0205 0.1154 0.062 Uiso 1 1 calc R . .
H18B H 1.0231 0.0831 0.0902 0.062 Uiso 1 1 calc R . .
H18C H 0.9102 0.0162 0.0492 0.062 Uiso 1 1 calc R . .
C19 C 0.7850(3) -0.01874(17) 0.15539(16) 0.0480(6) Uani 1 1 d . . .
H19A H 0.8395 -0.0710 0.1752 0.058 Uiso 1 1 calc R . .
H19B H 0.7291 -0.0358 0.1098 0.058 Uiso 1 1 calc R . .
H19C H 0.7288 -0.0003 0.1881 0.058 Uiso 1 1 calc R . .
C20 C 0.7596(2) 0.38702(15) 0.18359(13) 0.0350(5) Uani 1 1 d . . .
H20 H 0.6851 0.4302 0.1658 0.042 Uiso 1 1 calc R . .
C21 C 0.8871(3) 0.43335(19) 0.17382(19) 0.0542(8) Uani 1 1 d . . .
H21A H 0.9626 0.3929 0.1908 0.081 Uiso 1 1 calc R . .
H21B H 0.8994 0.4904 0.2008 0.081 Uiso 1 1 calc R . .
H21C H 0.8812 0.4466 0.1235 0.081 Uiso 1 1 calc R . .
C22 C 0.7611(4) 0.3695(2) 0.26147(15) 0.0604(8) Uani 1 1 d . . .
H22A H 0.7681 0.4277 0.2869 0.073 Uiso 1 1 calc R . .
H22B H 0.8372 0.3310 0.2817 0.073 Uiso 1 1 calc R . .
H22C H 0.6789 0.3386 0.2659 0.073 Uiso 1 1 calc R . .
C23 C 0.9320(3) 0.63533(19) 0.00369(15) 0.0457(6) Uani 1 1 d . . .
H23A H 0.8474 0.6177 -0.0280 0.055 Uiso 1 1 calc R . .
H23B H 0.9953 0.5841 0.0061 0.055 Uiso 1 1 calc R . .
C24 C 0.9879(3) 0.7205(2) -0.02400(16) 0.0536(7) Uani 1 1 d . . .
H24A H 1.0762 0.7083 -0.0345 0.064 Uiso 1 1 calc R . .
H24B H 0.9280 0.7429 -0.0675 0.064 Uiso 1 1 calc R . .
C25 C 0.9976(4) 0.7881(2) 0.0345(2) 0.0761(11) Uani 1 1 d . . .
H25A H 0.9225 0.8314 0.0247 0.091 Uiso 1 1 calc R . .
H25B H 1.0816 0.8228 0.0409 0.091 Uiso 1 1 calc R . .
C26 C 0.9934(3) 0.7321(2) 0.09895(17) 0.0555(7) Uani 1 1 d . . .
H26A H 1.0834 0.7114 0.1221 0.067 Uiso 1 1 calc R . .
H26B H 0.9552 0.7676 0.1335 0.067 Uiso 1 1 calc R . .
C27 C 0.5251(3) 0.6332(3) 0.23943(19) 0.0783(11) Uani 1 1 d . . .
H27A H 0.4703 0.5872 0.2091 0.094 Uiso 1 1 calc R . .
H27B H 0.4809 0.6933 0.2305 0.094 Uiso 1 1 calc R . .
C28 C 0.5404(3) 0.6086(3) 0.3135(2) 0.0708(10) Uani 1 1 d . . .
H28A H 0.5215 0.5430 0.3183 0.085 Uiso 1 1 calc R . .
H28B H 0.4792 0.6446 0.3360 0.085 Uiso 1 1 calc R . .
C29 C 0.6824(3) 0.6297(3) 0.34702(17) 0.0644(9) Uani 1 1 d . . .
H29A H 0.6876 0.6777 0.3835 0.077 Uiso 1 1 calc R . .
H29B H 0.7288 0.5746 0.3691 0.077 Uiso 1 1 calc R . .
C30 C 0.7413(3) 0.6622(3) 0.28683(17) 0.0594(8) Uani 1 1 d . . .
H30A H 0.7522 0.7293 0.2889 0.071 Uiso 1 1 calc R . .
H30B H 0.8293 0.6340 0.2893 0.071 Uiso 1 1 calc R . .
B1 B 0.5523(3) 0.39281(18) 0.05242(14) 0.0327(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.6198(19) . ?
K1 O2 2.626(2) . ?
K1 C1 2.841(2) . ?
K1 C1 2.857(2) 3_665 ?
K1 C15 3.246(3) 3_665 ?
K1 C2 3.289(2) . ?
K1 B1 3.305(3) . ?
K1 C2 3.307(2) 3_665 ?
K1 B1 3.370(3) 3_665 ?
K1 C23 3.449(3) . ?
K1 C20 3.494(2) . ?
K1 C14 3.527(2) 3_665 ?
O1 C26 1.423(3) . ?
O1 C23 1.431(3) . ?
O2 C30 1.400(4) . ?
O2 C27 1.428(4) . ?
C1 C1 1.466(4) 3_665 ?
C1 C2 1.479(3) . ?
C1 B1 1.479(3) . ?
C1 K1 2.857(2) 3_665 ?
C2 C3 1.408(4) . ?
C2 C7 1.433(3) . ?
C2 K1 3.307(2) 3_665 ?
C3 C4 1.368(3) . ?
C3 B1 1.585(4) 3_665 ?
C4 C5 1.400(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.403(3) . ?
C8 C9 1.419(3) . ?
C8 B1 1.608(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.523(3) . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 C17 1.514(3) . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C20 1.522(3) . ?
C14 C16 1.522(3) . ?
C14 C15 1.525(3) . ?
C14 K1 3.527(2) 3_665 ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.515(4) . ?
C17 C19 1.519(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.523(4) . ?
C20 C21 1.526(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.519(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.490(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.499(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.451(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.506(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.497(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
B1 C3 1.585(4) 3_665 ?
B1 K1 3.370(3) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 O2 111.57(6) . . ?
O1 K1 C1 116.73(7) . . ?
O2 K1 C1 129.90(7) . . ?
O1 K1 C1 131.43(7) . 3_665 ?
O2 K1 C1 114.85(7) . 3_665 ?
C1 K1 C1 29.82(9) . 3_665 ?
O1 K1 C15 77.24(6) . 3_665 ?
O2 K1 C15 95.94(8) . 3_665 ?
C1 K1 C15 106.60(6) . 3_665 ?
C1 K1 C15 84.51(6) 3_665 3_665 ?
O1 K1 C2 91.87(6) . . ?
O2 K1 C2 156.28(6) . . ?
C1 K1 C2 26.66(6) . . ?
C1 K1 C2 44.10(6) 3_665 . ?
C15 K1 C2 92.68(6) 3_665 . ?
O1 K1 B1 127.01(7) . . ?
O2 K1 B1 108.95(7) . . ?
C1 K1 B1 26.49(6) . . ?
C1 K1 B1 46.18(6) 3_665 . ?
C15 K1 B1 130.29(6) 3_665 . ?
C2 K1 B1 50.18(6) . . ?
O1 K1 C2 157.76(6) . 3_665 ?
O2 K1 C2 90.21(6) . 3_665 ?
C1 K1 C2 43.96(6) . 3_665 ?
C1 K1 C2 26.49(6) 3_665 3_665 ?
C15 K1 C2 96.68(6) 3_665 3_665 ?
C2 K1 C2 66.82(6) . 3_665 ?
B1 K1 C2 43.10(6) . 3_665 ?
O1 K1 B1 110.48(6) . 3_665 ?
O2 K1 B1 125.35(7) . 3_665 ?
C1 K1 B1 45.51(6) . 3_665 ?
C1 K1 B1 25.83(6) 3_665 3_665 ?
C15 K1 B1 61.68(6) 3_665 3_665 ?
C2 K1 B1 42.76(6) . 3_665 ?
B1 K1 B1 68.85(7) . 3_665 ?
C2 K1 B1 49.50(6) 3_665 3_665 ?
O1 K1 C23 22.37(6) . . ?
O2 K1 C23 133.93(6) . . ?
C1 K1 C23 94.93(7) . . ?
C1 K1 C23 109.90(7) 3_665 . ?
C15 K1 C23 77.66(7) 3_665 . ?
C2 K1 C23 69.55(6) . . ?
B1 K1 C23 109.47(6) . . ?
C2 K1 C23 135.66(6) 3_665 . ?
B1 K1 C23 91.95(7) 3_665 . ?
O1 K1 C20 105.73(6) . . ?
O2 K1 C20 78.90(7) . . ?
C1 K1 C20 76.18(6) . . ?
C1 K1 C20 96.45(6) 3_665 . ?
C15 K1 C20 174.69(6) 3_665 . ?
C2 K1 C20 91.62(6) . . ?
B1 K1 C20 51.47(6) . . ?
C2 K1 C20 82.17(6) 3_665 . ?
B1 K1 C20 120.32(6) 3_665 . ?
C23 K1 C20 106.80(7) . . ?
O1 K1 C14 102.78(6) . 3_665 ?
O2 K1 C14 85.14(7) . 3_665 ?
C1 K1 C14 96.36(6) . 3_665 ?
C1 K1 C14 68.38(6) 3_665 3_665 ?
C15 K1 C14 25.60(6) 3_665 3_665 ?
C2 K1 C14 93.43(6) . 3_665 ?
B1 K1 C14 113.38(6) . 3_665 ?
C2 K1 C14 73.58(6) 3_665 3_665 ?
B1 K1 C14 52.54(6) 3_665 3_665 ?
C23 K1 C14 101.87(6) . 3_665 ?
C20 K1 C14 150.84(6) . 3_665 ?
C26 O1 C23 107.8(2) . . ?
C26 O1 K1 133.86(17) . . ?
C23 O1 K1 113.45(14) . . ?
C30 O2 C27 106.6(2) . . ?
C30 O2 K1 134.07(17) . . ?
C27 O2 K1 119.31(18) . . ?
C1 C1 C2 105.3(2) 3_665 . ?
C1 C1 B1 112.7(3) 3_665 . ?
C2 C1 B1 141.9(2) . . ?
C1 C1 K1 75.69(17) 3_665 . ?
C2 C1 K1 93.81(13) . . ?
B1 C1 K1 94.54(14) . . ?
C1 C1 K1 74.49(16) 3_665 3_665 ?
C2 C1 K1 93.99(13) . 3_665 ?
B1 C1 K1 96.86(14) . 3_665 ?
K1 C1 K1 150.18(9) . 3_665 ?
C3 C2 C7 121.2(2) . . ?
C3 C2 C1 111.5(2) . . ?
C7 C2 C1 127.4(2) . . ?
C3 C2 K1 90.01(14) . . ?
C7 C2 K1 117.76(14) . . ?
C1 C2 K1 59.53(11) . . ?
C3 C2 K1 88.43(13) . 3_665 ?
C7 C2 K1 119.37(15) . 3_665 ?
C1 C2 K1 59.51(11) . 3_665 ?
K1 C2 K1 113.18(6) . 3_665 ?
C4 C3 C2 118.1(2) . . ?
C4 C3 B1 133.6(2) . 3_665 ?
C2 C3 B1 108.3(2) . 3_665 ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.1(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C2 118.9(2) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
C13 C8 C9 117.06(19) . . ?
C13 C8 B1 119.10(19) . . ?
C9 C8 B1 123.71(19) . . ?
C10 C9 C8 120.71(19) . . ?
C10 C9 C14 119.98(19) . . ?
C8 C9 C14 119.23(19) . . ?
C9 C10 C11 121.8(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 117.57(19) . . ?
C12 C11 C17 121.00(19) . . ?
C10 C11 C17 121.43(19) . . ?
C11 C12 C13 121.97(19) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 120.8(2) . . ?
C12 C13 C20 118.96(19) . . ?
C8 C13 C20 120.12(19) . . ?
C16 C14 C9 114.7(2) . . ?
C16 C14 C15 109.9(2) . . ?
C9 C14 C15 109.81(19) . . ?
C16 C14 K1 120.53(15) . 3_665 ?
C9 C14 K1 121.94(14) . 3_665 ?
C15 C14 K1 66.87(12) . 3_665 ?
C16 C14 H14 107.4 . . ?
C9 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C18 112.0(2) . . ?
C11 C17 C19 111.57(19) . . ?
C18 C17 C19 110.3(2) . . ?
C11 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
C19 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 C22 113.6(2) . . ?
C13 C20 C21 109.9(2) . . ?
C22 C20 C21 111.4(2) . . ?
C13 C20 K1 116.30(14) . . ?
C22 C20 K1 125.49(16) . . ?
C21 C20 K1 70.05(15) . . ?
C13 C20 H20 107.2 . . ?
C22 C20 H20 107.2 . . ?
C21 C20 H20 107.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C24 106.9(2) . . ?
C24 C23 K1 134.23(19) . . ?
O1 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
K1 C23 H23A 68.0 . . ?
O1 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
K1 C23 H23B 113.2 . . ?
H23A C23 H23B 108.6 . . ?
C25 C24 C23 104.5(2) . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C24 C25 C26 104.9(3) . . ?
C24 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.8 . . ?
O1 C26 C25 104.5(2) . . ?
O1 C26 H26A 110.9 . . ?
C25 C26 H26A 110.9 . . ?
O1 C26 H26B 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
O2 C27 C28 107.5(3) . . ?
O2 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
O2 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 C29 105.6(3) . . ?
C27 C28 H28A 110.6 . . ?
C29 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
C29 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
C30 C29 C28 104.3(3) . . ?
C30 C29 H29A 110.9 . . ?
C28 C29 H29A 110.9 . . ?
C30 C29 H29B 110.9 . . ?
C28 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
O2 C30 C29 107.4(2) . . ?
O2 C30 H30A 110.2 . . ?
C29 C30 H30A 110.2 . . ?
O2 C30 H30B 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C1 B1 C3 102.2(2) . 3_665 ?
C1 B1 C8 132.3(2) . . ?
C3 B1 C8 125.6(2) 3_665 . ?
C1 B1 K1 58.97(12) . . ?
C3 B1 K1 85.78(13) 3_665 . ?
C8 B1 K1 118.18(14) . . ?
C1 B1 K1 57.32(12) . 3_665 ?
C3 B1 K1 84.26(13) 3_665 3_665 ?
C8 B1 K1 122.46(14) . 3_665 ?
K1 B1 K1 111.15(7) . 3_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 K1 O1 C26 -28.5(3) . . . . ?
C1 K1 O1 C26 165.3(2) . . . . ?
C1 K1 O1 C26 133.6(2) 3_665 . . . ?
C15 K1 O1 C26 62.9(3) 3_665 . . . ?
C2 K1 O1 C26 155.3(3) . . . . ?
B1 K1 O1 C26 -165.8(2) . . . . ?
C2 K1 O1 C26 139.1(3) 3_665 . . . ?
B1 K1 O1 C26 115.8(3) 3_665 . . . ?
C23 K1 O1 C26 151.5(3) . . . . ?
C20 K1 O1 C26 -112.5(3) . . . . ?
C14 K1 O1 C26 61.3(3) 3_665 . . . ?
O2 K1 O1 C23 -179.96(17) . . . . ?
C1 K1 O1 C23 13.80(19) . . . . ?
C1 K1 O1 C23 -17.9(2) 3_665 . . . ?
C15 K1 O1 C23 -88.55(18) 3_665 . . . ?
C2 K1 O1 C23 3.77(18) . . . . ?
B1 K1 O1 C23 42.7(2) . . . . ?
C2 K1 O1 C23 -12.4(3) 3_665 . . . ?
B1 K1 O1 C23 -35.70(19) 3_665 . . . ?
C20 K1 O1 C23 95.99(18) . . . . ?
C14 K1 O1 C23 -90.18(18) 3_665 . . . ?
O1 K1 O2 C30 -20.0(3) . . . . ?
C1 K1 O2 C30 143.9(3) . . . . ?
C1 K1 O2 C30 174.7(3) 3_665 . . . ?
C15 K1 O2 C30 -98.6(3) 3_665 . . . ?
C2 K1 O2 C30 150.7(3) . . . . ?
B1 K1 O2 C30 125.1(3) . . . . ?
C2 K1 O2 C30 164.7(3) 3_665 . . . ?
B1 K1 O2 C30 -157.9(3) 3_665 . . . ?
C23 K1 O2 C30 -20.0(3) . . . . ?
C20 K1 O2 C30 82.7(3) . . . . ?
C14 K1 O2 C30 -121.8(3) 3_665 . . . ?
O1 K1 O2 C27 162.0(3) . . . . ?
C1 K1 O2 C27 -34.1(3) . . . . ?
C1 K1 O2 C27 -3.3(3) 3_665 . . . ?
C15 K1 O2 C27 83.4(3) 3_665 . . . ?
C2 K1 O2 C27 -27.4(4) . . . . ?
B1 K1 O2 C27 -53.0(3) . . . . ?
C2 K1 O2 C27 -13.4(3) 3_665 . . . ?
B1 K1 O2 C27 24.1(3) 3_665 . . . ?
C23 K1 O2 C27 161.9(3) . . . . ?
C20 K1 O2 C27 -95.4(3) . . . . ?
C14 K1 O2 C27 60.1(3) 3_665 . . . ?
O1 K1 C1 C1 -127.68(18) . . . 3_665 ?
O2 K1 C1 C1 69.1(2) . . . 3_665 ?
C15 K1 C1 C1 -43.9(2) 3_665 . . 3_665 ?
C2 K1 C1 C1 -104.9(2) . . . 3_665 ?
B1 K1 C1 C1 112.3(3) . . . 3_665 ?
C2 K1 C1 C1 38.40(16) 3_665 . . 3_665 ?
B1 K1 C1 C1 -34.56(16) 3_665 . . 3_665 ?
C23 K1 C1 C1 -122.46(19) . . . 3_665 ?
C20 K1 C1 C1 131.4(2) . . . 3_665 ?
C14 K1 C1 C1 -19.90(19) 3_665 . . 3_665 ?
O1 K1 C1 C2 -22.81(16) . . . . ?
O2 K1 C1 C2 173.94(14) . . . . ?
C1 K1 C1 C2 104.9(2) 3_665 . . . ?
C15 K1 C1 C2 60.99(15) 3_665 . . . ?
B1 K1 C1 C2 -142.8(2) . . . . ?
C2 K1 C1 C2 143.27(14) 3_665 . . . ?
B1 K1 C1 C2 70.31(15) 3_665 . . . ?
C23 K1 C1 C2 -17.59(15) . . . . ?
C20 K1 C1 C2 -123.70(14) . . . . ?
C14 K1 C1 C2 84.97(14) 3_665 . . . ?
O1 K1 C1 B1 120.02(14) . . . . ?
O2 K1 C1 B1 -43.22(18) . . . . ?
C1 K1 C1 B1 -112.3(3) 3_665 . . . ?
C15 K1 C1 B1 -156.18(14) 3_665 . . . ?
C2 K1 C1 B1 142.8(2) . . . . ?
C2 K1 C1 B1 -73.89(16) 3_665 . . . ?
B1 K1 C1 B1 -146.86(15) 3_665 . . . ?
C23 K1 C1 B1 125.25(15) . . . . ?
C20 K1 C1 B1 19.14(14) . . . . ?
C14 K1 C1 B1 -132.20(14) 3_665 . . . ?
O1 K1 C1 K1 -127.68(18) . . . 3_665 ?
O2 K1 C1 K1 69.1(2) . . . 3_665 ?
C1 K1 C1 K1 0.0 3_665 . . 3_665 ?
C15 K1 C1 K1 -43.9(2) 3_665 . . 3_665 ?
C2 K1 C1 K1 -104.9(2) . . . 3_665 ?
B1 K1 C1 K1 112.3(3) . . . 3_665 ?
C2 K1 C1 K1 38.40(16) 3_665 . . 3_665 ?
B1 K1 C1 K1 -34.56(16) 3_665 . . 3_665 ?
C23 K1 C1 K1 -122.46(19) . . . 3_665 ?
C20 K1 C1 K1 131.4(2) . . . 3_665 ?
C14 K1 C1 K1 -19.90(19) 3_665 . . 3_665 ?
C1 C1 C2 C3 -0.4(3) 3_665 . . . ?
B1 C1 C2 C3 -179.0(3) . . . . ?
K1 C1 C2 C3 -76.63(17) . . . . ?
K1 C1 C2 C3 74.58(17) 3_665 . . . ?
C1 C1 C2 C7 179.5(2) 3_665 . . . ?
B1 C1 C2 C7 1.0(5) . . . . ?
K1 C1 C2 C7 103.3(2) . . . . ?
K1 C1 C2 C7 -105.5(2) 3_665 . . . ?
C1 C1 C2 K1 76.2(2) 3_665 . . . ?
B1 C1 C2 K1 -102.3(3) . . . . ?
K1 C1 C2 K1 151.20(10) 3_665 . . . ?
C1 C1 C2 K1 -75.00(19) 3_665 . . 3_665 ?
B1 C1 C2 K1 106.5(3) . . . 3_665 ?
K1 C1 C2 K1 -151.20(10) . . . 3_665 ?
O1 K1 C2 C3 -85.13(14) . . . . ?
O2 K1 C2 C3 103.5(2) . . . . ?
C1 K1 C2 C3 115.1(2) . . . . ?
C1 K1 C2 C3 71.47(15) 3_665 . . . ?
C15 K1 C2 C3 -7.82(14) 3_665 . . . ?
B1 K1 C2 C3 135.68(16) . . . . ?
C2 K1 C2 C3 88.30(15) 3_665 . . . ?
B1 K1 C2 C3 33.58(13) 3_665 . . . ?
C23 K1 C2 C3 -83.60(14) . . . . ?
C20 K1 C2 C3 169.07(14) . . . . ?
C14 K1 C2 C3 17.80(14) 3_665 . . . ?
O1 K1 C2 C7 40.66(18) . . . . ?
O2 K1 C2 C7 -130.7(2) . . . . ?
C1 K1 C2 C7 -119.1(3) . . . . ?
C1 K1 C2 C7 -162.7(2) 3_665 . . . ?
C15 K1 C2 C7 117.96(18) 3_665 . . . ?
B1 K1 C2 C7 -98.5(2) . . . . ?
C2 K1 C2 C7 -145.9(2) 3_665 . . . ?
B1 K1 C2 C7 159.4(2) 3_665 . . . ?
C23 K1 C2 C7 42.19(17) . . . . ?
C20 K1 C2 C7 -65.15(18) . . . . ?
C14 K1 C2 C7 143.58(18) 3_665 . . . ?
O1 K1 C2 C1 159.73(14) . . . . ?
O2 K1 C2 C1 -11.6(3) . . . . ?
C1 K1 C2 C1 -43.68(16) 3_665 . . . ?
C15 K1 C2 C1 -122.97(14) 3_665 . . . ?
B1 K1 C2 C1 20.54(13) . . . . ?
C2 K1 C2 C1 -26.85(11) 3_665 . . . ?
B1 K1 C2 C1 -81.56(15) 3_665 . . . ?
C23 K1 C2 C1 161.26(16) . . . . ?
C20 K1 C2 C1 53.92(14) . . . . ?
C14 K1 C2 C1 -97.34(14) 3_665 . . . ?
O1 K1 C2 K1 -173.43(8) . . . 3_665 ?
O2 K1 C2 K1 15.2(2) . . . 3_665 ?
C1 K1 C2 K1 26.85(11) . . . 3_665 ?
C1 K1 C2 K1 -16.83(7) 3_665 . . 3_665 ?
C15 K1 C2 K1 -96.12(8) 3_665 . . 3_665 ?
B1 K1 C2 K1 47.38(8) . . . 3_665 ?
C2 K1 C2 K1 0.0 3_665 . . 3_665 ?
B1 K1 C2 K1 -54.72(8) 3_665 . . 3_665 ?
C23 K1 C2 K1 -171.90(10) . . . 3_665 ?
C20 K1 C2 K1 80.77(8) . . . 3_665 ?
C14 K1 C2 K1 -70.50(8) 3_665 . . 3_665 ?
C7 C2 C3 C4 -0.5(3) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
K1 C2 C3 C4 122.5(2) . . . . ?
K1 C2 C3 C4 -124.3(2) 3_665 . . . ?
C7 C2 C3 B1 179.8(2) . . . 3_665 ?
C1 C2 C3 B1 -0.2(3) . . . 3_665 ?
K1 C2 C3 B1 -57.21(16) . . . 3_665 ?
K1 C2 C3 B1 55.97(16) 3_665 . . 3_665 ?
C2 C3 C4 C5 0.0(4) . . . . ?
B1 C3 C4 C5 179.6(2) 3_665 . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C5 C6 C7 C2 -0.8(4) . . . . ?
C3 C2 C7 C6 0.9(3) . . . . ?
C1 C2 C7 C6 -179.1(2) . . . . ?
K1 C2 C7 C6 -107.7(2) . . . . ?
K1 C2 C7 C6 108.6(2) 3_665 . . . ?
C13 C8 C9 C10 1.9(3) . . . . ?
B1 C8 C9 C10 -174.0(2) . . . . ?
C13 C8 C9 C14 178.7(2) . . . . ?
B1 C8 C9 C14 2.7(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C14 C9 C10 C11 -177.8(2) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C9 C10 C11 C17 179.6(2) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C17 C11 C12 C13 -179.2(2) . . . . ?
C11 C12 C13 C8 0.4(3) . . . . ?
C11 C12 C13 C20 -176.5(2) . . . . ?
C9 C8 C13 C12 -1.6(3) . . . . ?
B1 C8 C13 C12 174.5(2) . . . . ?
C9 C8 C13 C20 175.3(2) . . . . ?
B1 C8 C13 C20 -8.6(3) . . . . ?
C10 C9 C14 C16 -26.2(3) . . . . ?
C8 C9 C14 C16 157.0(2) . . . . ?
C10 C9 C14 C15 98.1(2) . . . . ?
C8 C9 C14 C15 -78.7(3) . . . . ?
C10 C9 C14 K1 172.59(15) . . . 3_665 ?
C8 C9 C14 K1 -4.2(3) . . . 3_665 ?
C12 C11 C17 C18 -119.5(2) . . . . ?
C10 C11 C17 C18 60.8(3) . . . . ?
C12 C11 C17 C19 116.3(2) . . . . ?
C10 C11 C17 C19 -63.4(3) . . . . ?
C12 C13 C20 C22 -48.5(3) . . . . ?
C8 C13 C20 C22 134.5(3) . . . . ?
C12 C13 C20 C21 77.1(3) . . . . ?
C8 C13 C20 C21 -99.8(3) . . . . ?
C12 C13 C20 K1 154.05(16) . . . . ?
C8 C13 C20 K1 -22.9(3) . . . . ?
O1 K1 C20 C13 -97.45(15) . . . . ?
O2 K1 C20 C13 153.05(16) . . . . ?
C1 K1 C20 C13 16.88(15) . . . . ?
C1 K1 C20 C13 38.92(16) 3_665 . . . ?
C2 K1 C20 C13 -5.05(16) . . . . ?
B1 K1 C20 C13 27.65(14) . . . . ?
C2 K1 C20 C13 61.29(15) 3_665 . . . ?
B1 K1 C20 C13 28.42(18) 3_665 . . . ?
C23 K1 C20 C13 -74.16(16) . . . . ?
C14 K1 C20 C13 94.96(18) 3_665 . . . ?
O1 K1 C20 C22 108.2(2) . . . . ?
O2 K1 C20 C22 -1.3(2) . . . . ?
C1 K1 C20 C22 -137.5(2) . . . . ?
C1 K1 C20 C22 -115.5(2) 3_665 . . . ?
C2 K1 C20 C22 -159.4(2) . . . . ?
B1 K1 C20 C22 -126.7(2) . . . . ?
C2 K1 C20 C22 -93.1(2) 3_665 . . . ?
B1 K1 C20 C22 -126.0(2) 3_665 . . . ?
C23 K1 C20 C22 131.4(2) . . . . ?
C14 K1 C20 C22 -59.4(3) 3_665 . . . ?
O1 K1 C20 C21 5.52(16) . . . . ?
O2 K1 C20 C21 -103.99(16) . . . . ?
C1 K1 C20 C21 119.84(16) . . . . ?
C1 K1 C20 C21 141.88(16) 3_665 . . . ?
C2 K1 C20 C21 97.92(16) . . . . ?
B1 K1 C20 C21 130.62(17) . . . . ?
C2 K1 C20 C21 164.25(16) 3_665 . . . ?
B1 K1 C20 C21 131.38(15) 3_665 . . . ?
C23 K1 C20 C21 28.80(16) . . . . ?
C14 K1 C20 C21 -162.08(15) 3_665 . . . ?
C26 O1 C23 C24 -21.7(3) . . . . ?
K1 O1 C23 C24 137.14(19) . . . . ?
C26 O1 C23 K1 -158.8(3) . . . . ?
O2 K1 C23 O1 0.0(2) . . . . ?
C1 K1 C23 O1 -167.65(17) . . . . ?
C1 K1 C23 O1 165.85(17) 3_665 . . . ?
C15 K1 C23 O1 86.41(18) 3_665 . . . ?
C2 K1 C23 O1 -175.97(19) . . . . ?
B1 K1 C23 O1 -144.93(17) . . . . ?
C2 K1 C23 O1 173.34(16) 3_665 . . . ?
B1 K1 C23 O1 146.84(18) 3_665 . . . ?
C20 K1 C23 O1 -90.62(17) . . . . ?
C14 K1 C23 O1 94.77(17) 3_665 . . . ?
O1 K1 C23 C24 -65.3(3) . . . . ?
O2 K1 C23 C24 -65.2(3) . . . . ?
C1 K1 C23 C24 127.1(3) . . . . ?
C1 K1 C23 C24 100.6(3) 3_665 . . . ?
C15 K1 C23 C24 21.1(3) 3_665 . . . ?
C2 K1 C23 C24 118.8(3) . . . . ?
B1 K1 C23 C24 149.8(2) . . . . ?
C2 K1 C23 C24 108.1(3) 3_665 . . . ?
B1 K1 C23 C24 81.6(3) 3_665 . . . ?
C20 K1 C23 C24 -155.9(2) . . . . ?
C14 K1 C23 C24 29.5(3) 3_665 . . . ?
O1 C23 C24 C25 0.9(3) . . . . ?
K1 C23 C24 C25 42.3(4) . . . . ?
C23 C24 C25 C26 18.8(4) . . . . ?
C23 O1 C26 C25 33.6(3) . . . . ?
K1 O1 C26 C25 -119.0(3) . . . . ?
C24 C25 C26 O1 -32.2(4) . . . . ?
C30 O2 C27 C28 -29.8(4) . . . . ?
K1 O2 C27 C28 148.7(3) . . . . ?
O2 C27 C28 C29 19.3(5) . . . . ?
C27 C28 C29 C30 -2.5(4) . . . . ?
C27 O2 C30 C29 27.9(4) . . . . ?
K1 O2 C30 C29 -150.3(2) . . . . ?
C28 C29 C30 O2 -15.5(4) . . . . ?
C1 C1 B1 C3 1.1(3) 3_665 . . 3_665 ?
C2 C1 B1 C3 179.5(3) . . . 3_665 ?
K1 C1 B1 C3 77.45(16) . . . 3_665 ?
K1 C1 B1 C3 -74.94(16) 3_665 . . 3_665 ?
C1 C1 B1 C8 -177.8(2) 3_665 . . . ?
C2 C1 B1 C8 0.7(5) . . . . ?
K1 C1 B1 C8 -101.4(2) . . . . ?
K1 C1 B1 C8 106.2(2) 3_665 . . . ?
C1 C1 B1 K1 -76.4(2) 3_665 . . . ?
C2 C1 B1 K1 102.1(3) . . . . ?
K1 C1 B1 K1 -152.40(11) 3_665 . . . ?
C1 C1 B1 K1 76.0(2) 3_665 . . 3_665 ?
C2 C1 B1 K1 -105.5(3) . . . 3_665 ?
K1 C1 B1 K1 152.40(11) . . . 3_665 ?
C13 C8 B1 C1 111.0(3) . . . . ?
C9 C8 B1 C1 -73.2(3) . . . . ?
C13 C8 B1 C3 -67.7(3) . . . 3_665 ?
C9 C8 B1 C3 108.2(3) . . . 3_665 ?
C13 C8 B1 K1 38.6(3) . . . . ?
C9 C8 B1 K1 -145.52(18) . . . . ?
C13 C8 B1 K1 -175.70(15) . . . 3_665 ?
C9 C8 B1 K1 0.2(3) . . . 3_665 ?
O1 K1 B1 C1 -75.55(16) . . . . ?
O2 K1 B1 C1 146.26(14) . . . . ?
C1 K1 B1 C1 39.61(18) 3_665 . . . ?
C15 K1 B1 C1 30.49(18) 3_665 . . . ?
C2 K1 B1 C1 -20.67(13) . . . . ?
C2 K1 B1 C1 77.44(15) 3_665 . . . ?
B1 K1 B1 C1 24.72(11) 3_665 . . . ?
C23 K1 B1 C1 -59.66(15) . . . . ?
C20 K1 B1 C1 -155.99(17) . . . . ?
C14 K1 B1 C1 53.34(15) 3_665 . . . ?
O1 K1 B1 C3 177.56(12) . . . 3_665 ?
O2 K1 B1 C3 39.36(15) . . . 3_665 ?
C1 K1 B1 C3 -106.9(2) . . . 3_665 ?
C1 K1 B1 C3 -67.28(14) 3_665 . . 3_665 ?
C15 K1 B1 C3 -76.40(15) 3_665 . . 3_665 ?
C2 K1 B1 C3 -127.56(16) . . . 3_665 ?
C2 K1 B1 C3 -29.46(12) 3_665 . . 3_665 ?
B1 K1 B1 C3 -82.18(14) 3_665 . . 3_665 ?
C23 K1 B1 C3 -166.55(13) . . . 3_665 ?
C20 K1 B1 C3 97.12(14) . . . 3_665 ?
C14 K1 B1 C3 -53.56(14) 3_665 . . 3_665 ?
O1 K1 B1 C8 49.07(19) . . . . ?
O2 K1 B1 C8 -89.13(17) . . . . ?
C1 K1 B1 C8 124.6(2) . . . . ?
C1 K1 B1 C8 164.2(2) 3_665 . . . ?
C15 K1 B1 C8 155.11(15) 3_665 . . . ?
C2 K1 B1 C8 103.95(18) . . . . ?
C2 K1 B1 C8 -157.9(2) 3_665 . . . ?
B1 K1 B1 C8 149.3(2) 3_665 . . . ?
C23 K1 B1 C8 64.96(18) . . . . ?
C20 K1 B1 C8 -31.37(15) . . . . ?
C14 K1 B1 C8 177.96(15) 3_665 . . . ?
O1 K1 B1 K1 -100.27(9) . . . 3_665 ?
O2 K1 B1 K1 121.54(8) . . . 3_665 ?
C1 K1 B1 K1 -24.72(11) . . . 3_665 ?
C1 K1 B1 K1 14.90(7) 3_665 . . 3_665 ?
C15 K1 B1 K1 5.77(12) 3_665 . . 3_665 ?
C2 K1 B1 K1 -45.38(7) . . . 3_665 ?
C2 K1 B1 K1 52.72(8) 3_665 . . 3_665 ?
B1 K1 B1 K1 0.0 3_665 . . 3_665 ?
C23 K1 B1 K1 -84.37(9) . . . 3_665 ?
C20 K1 B1 K1 179.29(11) . . . 3_665 ?
C14 K1 B1 K1 28.62(9) 3_665 . . 3_665 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 997322'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_I
#-----------------------------------------------------------------------------
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
#-----------------------------------------------------------------------------
_vrf_PUBL012_GLOBAL              
;
PROBLEM: _publ_section_abstract is missing.
RESPONSE: Will appear in the paper
;
# end Validation Reply Form

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H56 B2'
_chemical_formula_sum            'C44 H56 B2'
_chemical_formula_weight         606.51

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3370(7)
_cell_length_b                   11.9746(7)
_cell_length_c                   13.9071(6)
_cell_angle_alpha                83.312(3)
_cell_angle_beta                 85.920(3)
_cell_angle_gamma                88.345(2)
_cell_volume                     1869.97(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7988
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.10

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9918
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius APEX2 CCD'
_diffrn_measurement_method       ' ω and φ scans '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15376
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_sigmaI/netI    0.1145
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.29
_reflns_number_total             8259
_reflns_number_gt                4895
_reflns_threshold_expression     >2sigma(I)

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0068P)²+2.4080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8259
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2218
_refine_ls_R_factor_gt           0.1478
_refine_ls_wR_factor_ref         0.2406
_refine_ls_wR_factor_gt          0.2176
_refine_ls_goodness_of_fit_ref   1.495
_refine_ls_restrained_S_all      1.495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4206(4) 0.6999(4) 0.0518(3) 0.0325(10) Uani 1 1 d . . .
H1 H 0.5025 0.6828 0.0724 0.039 Uiso 1 1 calc R . .
C2 C 0.4246(4) 0.7806(4) -0.0440(3) 0.0336(11) Uani 1 1 d . . .
H2 H 0.5082 0.7897 -0.0714 0.040 Uiso 1 1 calc R . .
C3 C 0.3743(4) 0.8915(4) -0.0170(3) 0.0323(10) Uani 1 1 d . . .
C4 C 0.3264(4) 0.8859(4) 0.0781(3) 0.0328(10) Uani 1 1 d . . .
C5 C 0.2749(4) 0.9815(4) 0.1124(3) 0.0418(12) Uani 1 1 d . . .
H5 H 0.2414 0.9781 0.1772 0.050 Uiso 1 1 calc R . .
C6 C 0.2725(4) 1.0813(4) 0.0522(4) 0.0447(12) Uani 1 1 d . . .
H6 H 0.2385 1.1472 0.0757 0.054 Uiso 1 1 calc R . .
C7 C 0.3198(4) 1.0852(4) -0.0424(4) 0.0452(13) Uani 1 1 d . . .
H7 H 0.3161 1.1539 -0.0840 0.054 Uiso 1 1 calc R . .
C8 C 0.3723(4) 0.9914(4) -0.0780(3) 0.0386(11) Uani 1 1 d . . .
H8 H 0.4063 0.9954 -0.1427 0.046 Uiso 1 1 calc R . .
C9 C 0.3652(4) 0.5948(4) 0.0288(3) 0.0334(10) Uani 1 1 d . . .
C10 C 0.3225(4) 0.6035(4) -0.0633(3) 0.0310(10) Uani 1 1 d . . .
C11 C 0.2658(4) 0.5121(4) -0.0927(3) 0.0408(12) Uani 1 1 d . . .
H11 H 0.2346 0.5178 -0.1547 0.049 Uiso 1 1 calc R . .
C12 C 0.2558(4) 0.4138(4) -0.0304(4) 0.0447(13) Uani 1 1 d . . .
H12 H 0.2189 0.3508 -0.0502 0.054 Uiso 1 1 calc R . .
C13 C 0.2990(5) 0.4065(4) 0.0598(4) 0.0444(13) Uani 1 1 d . . .
H13 H 0.2904 0.3385 0.1020 0.053 Uiso 1 1 calc R . .
C14 C 0.3540(4) 0.4946(4) 0.0906(3) 0.0396(12) Uani 1 1 d . . .
H14 H 0.3842 0.4877 0.1530 0.048 Uiso 1 1 calc R . .
C15 C 0.3111(4) 0.7126(3) 0.2348(3) 0.0302(10) Uani 1 1 d . . .
C16 C 0.2007(4) 0.6669(4) 0.2600(3) 0.0358(11) Uani 1 1 d . . .
C17 C 0.1776(4) 0.6099(4) 0.3520(3) 0.0426(12) Uani 1 1 d . . .
H17 H 0.1022 0.5777 0.3685 0.051 Uiso 1 1 calc R . .
C18 C 0.2609(4) 0.5989(4) 0.4200(3) 0.0361(11) Uani 1 1 d . . .
C19 C 0.3693(4) 0.6477(4) 0.3953(3) 0.0355(11) Uani 1 1 d . . .
H19 H 0.4276 0.6414 0.4416 0.043 Uiso 1 1 calc R . .
C20 C 0.3949(4) 0.7059(4) 0.3038(3) 0.0335(11) Uani 1 1 d . . .
C21 C 0.1066(4) 0.6791(5) 0.1877(4) 0.0501(14) Uani 1 1 d . . .
H21 H 0.1464 0.7049 0.1227 0.060 Uiso 1 1 calc R . .
C22 C 0.0451(5) 0.5705(5) 0.1785(4) 0.0625(16) Uani 1 1 d . . .
H22A H -0.0048 0.5817 0.1233 0.075 Uiso 1 1 calc R . .
H22B H -0.0042 0.5485 0.2381 0.075 Uiso 1 1 calc R . .
H22C H 0.1044 0.5112 0.1681 0.075 Uiso 1 1 calc R . .
C23 C 0.0152(5) 0.7688(5) 0.2113(5) 0.080(2) Uani 1 1 d . . .
H23A H -0.0410 0.7796 0.1605 0.096 Uiso 1 1 calc R . .
H23B H 0.0549 0.8397 0.2149 0.096 Uiso 1 1 calc R . .
H23C H -0.0273 0.7450 0.2739 0.096 Uiso 1 1 calc R . .
C24 C 0.2372(5) 0.5358(4) 0.5200(3) 0.0499(14) Uani 1 1 d . . .
H24 H 0.3160 0.5164 0.5463 0.060 Uiso 1 1 calc R . .
C25 C 0.1738(5) 0.4253(4) 0.5193(4) 0.0561(15) Uani 1 1 d . . .
H25A H 0.1674 0.3857 0.5852 0.067 Uiso 1 1 calc R . .
H25B H 0.2189 0.3784 0.4758 0.067 Uiso 1 1 calc R . .
H25C H 0.0946 0.4409 0.4965 0.067 Uiso 1 1 calc R . .
C26 C 0.1718(6) 0.6085(5) 0.5882(4) 0.074(2) Uani 1 1 d . . .
H26A H 0.1594 0.5658 0.6525 0.089 Uiso 1 1 calc R . .
H26B H 0.0951 0.6320 0.5634 0.089 Uiso 1 1 calc R . .
H26C H 0.2183 0.6751 0.5931 0.089 Uiso 1 1 calc R . .
C27 C 0.5130(4) 0.7613(4) 0.2798(3) 0.0384(11) Uani 1 1 d . . .
H27 H 0.5140 0.7946 0.2104 0.046 Uiso 1 1 calc R . .
C28 C 0.5264(5) 0.8579(5) 0.3396(4) 0.0643(17) Uani 1 1 d . . .
H28A H 0.6012 0.8955 0.3191 0.077 Uiso 1 1 calc R . .
H28B H 0.5262 0.8288 0.4084 0.077 Uiso 1 1 calc R . .
H28C H 0.4604 0.9118 0.3297 0.077 Uiso 1 1 calc R . .
C29 C 0.6164(5) 0.6818(5) 0.2878(4) 0.0639(17) Uani 1 1 d . . .
H29A H 0.6895 0.7231 0.2693 0.077 Uiso 1 1 calc R . .
H29B H 0.6093 0.6238 0.2444 0.077 Uiso 1 1 calc R . .
H29C H 0.6183 0.6464 0.3548 0.077 Uiso 1 1 calc R . .
C30 C 0.3166(4) 0.7816(4) -0.2163(3) 0.0333(11) Uani 1 1 d . . .
C31 C 0.2048(4) 0.8307(4) -0.2268(3) 0.0373(11) Uani 1 1 d . . .
C32 C 0.1834(4) 0.8959(4) -0.3143(3) 0.0414(12) Uani 1 1 d . . .
H32 H 0.1076 0.9304 -0.3216 0.050 Uiso 1 1 calc R . .
C33 C 0.2683(4) 0.9117(4) -0.3901(3) 0.0380(11) Uani 1 1 d . . .
C34 C 0.3767(4) 0.8591(4) -0.3788(3) 0.0351(11) Uani 1 1 d . . .
H34 H 0.4358 0.8681 -0.4309 0.042 Uiso 1 1 calc R . .
C35 C 0.4026(4) 0.7930(3) -0.2934(3) 0.0312(10) Uani 1 1 d . . .
C36 C 0.1100(4) 0.8146(5) -0.1464(4) 0.0498(14) Uani 1 1 d . . .
H36 H 0.1475 0.7742 -0.0888 0.060 Uiso 1 1 calc R . .
C37 C 0.0574(5) 0.9237(5) -0.1156(5) 0.0717(18) Uani 1 1 d . . .
H37A H 0.0054 0.9075 -0.0564 0.086 Uiso 1 1 calc R . .
H37B H 0.0115 0.9616 -0.1674 0.086 Uiso 1 1 calc R . .
H37C H 0.1211 0.9724 -0.1029 0.086 Uiso 1 1 calc R . .
C38 C 0.0136(6) 0.7407(5) -0.1707(5) 0.087(2) Uani 1 1 d . . .
H38A H -0.0396 0.7215 -0.1129 0.104 Uiso 1 1 calc R . .
H38B H 0.0489 0.6717 -0.1929 0.104 Uiso 1 1 calc R . .
H38C H -0.0312 0.7810 -0.2223 0.104 Uiso 1 1 calc R . .
C39 C 0.2452(5) 0.9836(4) -0.4850(3) 0.0493(14) Uani 1 1 d . . .
H39 H 0.3240 1.0031 -0.5187 0.059 Uiso 1 1 calc R . .
C40 C 0.1812(5) 1.0934(5) -0.4689(4) 0.0652(17) Uani 1 1 d . . .
H40A H 0.1752 1.1397 -0.5313 0.078 Uiso 1 1 calc R . .
H40B H 0.2254 1.1337 -0.4261 0.078 Uiso 1 1 calc R . .
H40C H 0.1017 1.0779 -0.4388 0.078 Uiso 1 1 calc R . .
C41 C 0.1817(6) 0.9194(5) -0.5507(4) 0.0694(18) Uani 1 1 d . . .
H41A H 0.1686 0.9675 -0.6111 0.083 Uiso 1 1 calc R . .
H41B H 0.1054 0.8952 -0.5186 0.083 Uiso 1 1 calc R . .
H41C H 0.2296 0.8532 -0.5654 0.083 Uiso 1 1 calc R . .
C42 C 0.5208(4) 0.7347(4) -0.2838(3) 0.0359(11) Uani 1 1 d . . .
H42 H 0.5195 0.6938 -0.2168 0.043 Uiso 1 1 calc R . .
C43 C 0.6219(5) 0.8143(5) -0.2929(4) 0.0661(17) Uani 1 1 d . . .
H43A H 0.6955 0.7720 -0.2803 0.079 Uiso 1 1 calc R . .
H43B H 0.6077 0.8688 -0.2458 0.079 Uiso 1 1 calc R . .
H43C H 0.6284 0.8542 -0.3587 0.079 Uiso 1 1 calc R . .
C44 C 0.5412(5) 0.6469(5) -0.3535(4) 0.0658(17) Uani 1 1 d . . .
H44A H 0.6155 0.6056 -0.3409 0.079 Uiso 1 1 calc R . .
H44B H 0.5458 0.6838 -0.4204 0.079 Uiso 1 1 calc R . .
H44C H 0.4756 0.5943 -0.3445 0.079 Uiso 1 1 calc R . .
B1 B 0.3468(4) 0.7658(5) 0.1296(4) 0.0333(12) Uani 1 1 d . . .
B2 B 0.3506(4) 0.7224(5) -0.1155(4) 0.0329(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C9 1.500(6) . ?
C1 C2 1.551(6) . ?
C1 B1 1.589(7) . ?
C1 H1 1.0000 . ?
C2 C3 1.508(6) . ?
C2 B2 1.579(7) . ?
C2 H2 1.0000 . ?
C3 C8 1.384(6) . ?
C3 C4 1.388(6) . ?
C4 C5 1.388(6) . ?
C4 B1 1.548(7) . ?
C5 C6 1.378(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.392(6) . ?
C9 C14 1.396(6) . ?
C10 C11 1.399(6) . ?
C10 B2 1.553(7) . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.365(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 C20 1.392(6) . ?
C15 B1 1.557(6) . ?
C16 C17 1.390(6) . ?
C16 C21 1.510(6) . ?
C17 C18 1.376(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(6) . ?
C18 C24 1.513(6) . ?
C19 C20 1.393(6) . ?
C19 H19 0.9500 . ?
C20 C27 1.510(6) . ?
C21 C22 1.516(7) . ?
C21 C23 1.519(8) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.505(7) . ?
C24 C25 1.525(7) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.490(7) . ?
C27 C28 1.518(7) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.392(6) . ?
C30 C35 1.395(6) . ?
C30 B2 1.563(6) . ?
C31 C32 1.399(6) . ?
C31 C36 1.495(6) . ?
C32 C33 1.377(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(6) . ?
C33 C39 1.524(6) . ?
C34 C35 1.393(6) . ?
C34 H34 0.9500 . ?
C35 C42 1.500(6) . ?
C36 C38 1.506(8) . ?
C36 C37 1.515(7) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.494(7) . ?
C39 C40 1.515(7) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.501(7) . ?
C42 C44 1.514(6) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
C9 C1 C2 105.4(3) . . ?
C9 C1 B1 115.2(4) . . ?
C2 C1 B1 105.5(4) . . ?
C9 C1 H1 110.2 . . ?
C2 C1 H1 110.2 . . ?
B1 C1 H1 110.2 . . ?
C3 C2 C1 105.7(3) . . ?
C3 C2 B2 115.1(4) . . ?
C1 C2 B2 105.7(4) . . ?
C3 C2 H2 110.0 . . ?
C1 C2 H2 110.0 . . ?
B2 C2 H2 110.0 . . ?
C8 C3 C4 120.9(4) . . ?
C8 C3 C2 125.7(4) . . ?
C4 C3 C2 113.4(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 B1 131.1(4) . . ?
C3 C4 B1 109.2(4) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 118.4(4) . . ?
C7 C8 H8 120.8 . . ?
C3 C8 H8 120.8 . . ?
C10 C9 C14 120.2(4) . . ?
C10 C9 C1 114.1(4) . . ?
C14 C9 C1 125.8(4) . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 B2 108.3(4) . . ?
C11 C10 B2 132.0(4) . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C9 118.9(4) . . ?
C13 C14 H14 120.5 . . ?
C9 C14 H14 120.5 . . ?
C16 C15 C20 119.4(4) . . ?
C16 C15 B1 121.8(4) . . ?
C20 C15 B1 118.7(4) . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 C21 120.0(4) . . ?
C17 C16 C21 120.5(4) . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 118.3(4) . . ?
C17 C18 C24 122.3(4) . . ?
C19 C18 C24 119.4(4) . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 119.7(4) . . ?
C15 C20 C27 120.2(4) . . ?
C19 C20 C27 120.1(4) . . ?
C16 C21 C22 113.9(4) . . ?
C16 C21 C23 111.1(5) . . ?
C22 C21 C23 109.6(4) . . ?
C16 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C18 111.5(4) . . ?
C26 C24 C25 110.7(4) . . ?
C18 C24 C25 113.5(4) . . ?
C26 C24 H24 106.9 . . ?
C18 C24 H24 106.9 . . ?
C25 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C20 114.0(4) . . ?
C29 C27 C28 110.8(5) . . ?
C20 C27 C28 111.4(4) . . ?
C29 C27 H27 106.7 . . ?
C20 C27 H27 106.7 . . ?
C28 C27 H27 106.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 120.2(4) . . ?
C31 C30 B2 120.4(4) . . ?
C35 C30 B2 119.2(4) . . ?
C30 C31 C32 118.4(4) . . ?
C30 C31 C36 120.8(4) . . ?
C32 C31 C36 120.8(4) . . ?
C33 C32 C31 122.3(5) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C34 C33 C32 117.9(4) . . ?
C34 C33 C39 119.8(4) . . ?
C32 C33 C39 122.2(4) . . ?
C33 C34 C35 122.1(4) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C30 118.9(4) . . ?
C34 C35 C42 121.0(4) . . ?
C30 C35 C42 120.1(4) . . ?
C31 C36 C38 111.7(5) . . ?
C31 C36 C37 113.8(5) . . ?
C38 C36 C37 110.2(5) . . ?
C31 C36 H36 106.9 . . ?
C38 C36 H36 106.9 . . ?
C37 C36 H36 106.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 111.5(5) . . ?
C41 C39 C33 111.4(4) . . ?
C40 C39 C33 112.5(4) . . ?
C41 C39 H39 107.0 . . ?
C40 C39 H39 107.0 . . ?
C33 C39 H39 107.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 C43 113.3(4) . . ?
C35 C42 C44 111.7(4) . . ?
C43 C42 C44 111.1(4) . . ?
C35 C42 H42 106.8 . . ?
C43 C42 H42 106.8 . . ?
C44 C42 H42 106.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C4 B1 C15 131.2(4) . . ?
C4 B1 C1 105.4(4) . . ?
C15 B1 C1 123.4(4) . . ?
C10 B2 C30 131.0(4) . . ?
C10 B2 C2 105.7(4) . . ?
C30 B2 C2 123.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C3 131.2(4) . . . . ?
B1 C1 C2 C3 8.9(5) . . . . ?
C9 C1 C2 B2 8.8(5) . . . . ?
B1 C1 C2 B2 -113.5(4) . . . . ?
C1 C2 C3 C8 172.8(4) . . . . ?
B2 C2 C3 C8 -71.0(6) . . . . ?
C1 C2 C3 C4 -8.0(5) . . . . ?
B2 C2 C3 C4 108.2(4) . . . . ?
C8 C3 C4 C5 0.5(7) . . . . ?
C2 C3 C4 C5 -178.8(4) . . . . ?
C8 C3 C4 B1 -177.3(4) . . . . ?
C2 C3 C4 B1 3.4(5) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
B1 C4 C5 C6 176.8(5) . . . . ?
C4 C5 C6 C7 1.0(7) . . . . ?
C5 C6 C7 C8 -1.5(8) . . . . ?
C6 C7 C8 C3 1.5(7) . . . . ?
C4 C3 C8 C7 -1.0(7) . . . . ?
C2 C3 C8 C7 178.2(4) . . . . ?
C2 C1 C9 C10 -6.9(5) . . . . ?
B1 C1 C9 C10 108.9(4) . . . . ?
C2 C1 C9 C14 173.3(4) . . . . ?
B1 C1 C9 C14 -70.9(6) . . . . ?
C14 C9 C10 C11 1.5(7) . . . . ?
C1 C9 C10 C11 -178.3(4) . . . . ?
C14 C9 C10 B2 -178.4(4) . . . . ?
C1 C9 C10 B2 1.8(5) . . . . ?
C9 C10 C11 C12 -1.5(7) . . . . ?
B2 C10 C11 C12 178.3(5) . . . . ?
C10 C11 C12 C13 1.2(7) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C12 C13 C14 C9 0.8(7) . . . . ?
C10 C9 C14 C13 -1.1(7) . . . . ?
C1 C9 C14 C13 178.7(4) . . . . ?
C20 C15 C16 C17 -3.4(7) . . . . ?
B1 C15 C16 C17 173.3(4) . . . . ?
C20 C15 C16 C21 176.6(4) . . . . ?
B1 C15 C16 C21 -6.8(7) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C21 C16 C17 C18 -178.9(5) . . . . ?
C16 C17 C18 C19 0.9(7) . . . . ?
C16 C17 C18 C24 -179.2(5) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C24 C18 C19 C20 179.6(4) . . . . ?
C16 C15 C20 C19 3.8(7) . . . . ?
B1 C15 C20 C19 -173.0(4) . . . . ?
C16 C15 C20 C27 -176.3(4) . . . . ?
B1 C15 C20 C27 7.0(6) . . . . ?
C18 C19 C20 C15 -1.8(7) . . . . ?
C18 C19 C20 C27 178.2(4) . . . . ?
C15 C16 C21 C22 132.4(5) . . . . ?
C17 C16 C21 C22 -47.6(7) . . . . ?
C15 C16 C21 C23 -103.3(5) . . . . ?
C17 C16 C21 C23 76.7(6) . . . . ?
C17 C18 C24 C26 -82.9(6) . . . . ?
C19 C18 C24 C26 97.0(6) . . . . ?
C17 C18 C24 C25 43.1(7) . . . . ?
C19 C18 C24 C25 -137.1(5) . . . . ?
C15 C20 C27 C29 -120.1(5) . . . . ?
C19 C20 C27 C29 59.8(6) . . . . ?
C15 C20 C27 C28 113.6(5) . . . . ?
C19 C20 C27 C28 -66.5(6) . . . . ?
C35 C30 C31 C32 -3.3(7) . . . . ?
B2 C30 C31 C32 171.4(4) . . . . ?
C35 C30 C31 C36 177.0(4) . . . . ?
B2 C30 C31 C36 -8.3(7) . . . . ?
C30 C31 C32 C33 0.9(7) . . . . ?
C36 C31 C32 C33 -179.4(5) . . . . ?
C31 C32 C33 C34 1.3(7) . . . . ?
C31 C32 C33 C39 -179.4(5) . . . . ?
C32 C33 C34 C35 -1.0(7) . . . . ?
C39 C33 C34 C35 179.6(4) . . . . ?
C33 C34 C35 C30 -1.3(7) . . . . ?
C33 C34 C35 C42 178.7(4) . . . . ?
C31 C30 C35 C34 3.5(6) . . . . ?
B2 C30 C35 C34 -171.2(4) . . . . ?
C31 C30 C35 C42 -176.5(4) . . . . ?
B2 C30 C35 C42 8.7(6) . . . . ?
C30 C31 C36 C38 -109.8(6) . . . . ?
C32 C31 C36 C38 70.5(6) . . . . ?
C30 C31 C36 C37 124.7(5) . . . . ?
C32 C31 C36 C37 -55.0(7) . . . . ?
C34 C33 C39 C41 97.6(6) . . . . ?
C32 C33 C39 C41 -81.7(6) . . . . ?
C34 C33 C39 C40 -136.3(5) . . . . ?
C32 C33 C39 C40 44.4(7) . . . . ?
C34 C35 C42 C43 61.9(6) . . . . ?
C30 C35 C42 C43 -118.0(5) . . . . ?
C34 C35 C42 C44 -64.4(6) . . . . ?
C30 C35 C42 C44 115.6(5) . . . . ?
C5 C4 B1 C15 3.2(8) . . . . ?
C3 C4 B1 C15 -179.4(5) . . . . ?
C5 C4 B1 C1 -174.9(5) . . . . ?
C3 C4 B1 C1 2.5(5) . . . . ?
C16 C15 B1 C4 85.4(6) . . . . ?
C20 C15 B1 C4 -98.0(6) . . . . ?
C16 C15 B1 C1 -96.8(6) . . . . ?
C20 C15 B1 C1 79.8(6) . . . . ?
C9 C1 B1 C4 -122.9(4) . . . . ?
C2 C1 B1 C4 -7.1(5) . . . . ?
C9 C1 B1 C15 58.8(6) . . . . ?
C2 C1 B1 C15 174.6(4) . . . . ?
C9 C10 B2 C30 -175.3(4) . . . . ?
C11 C10 B2 C30 4.8(8) . . . . ?
C9 C10 B2 C2 4.0(5) . . . . ?
C11 C10 B2 C2 -175.9(5) . . . . ?
C31 C30 B2 C10 80.3(6) . . . . ?
C35 C30 B2 C10 -105.0(6) . . . . ?
C31 C30 B2 C2 -98.9(5) . . . . ?
C35 C30 B2 C2 75.8(6) . . . . ?
C3 C2 B2 C10 -124.1(4) . . . . ?
C1 C2 B2 C10 -7.9(4) . . . . ?
C3 C2 B2 C30 55.2(6) . . . . ?
C1 C2 B2 C30 171.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.29
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 997323'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ja1401

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C66 H88 B2 Cl4 Co'
_chemical_formula_weight         1103.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5296(9)
_cell_length_b                   13.4868(18)
_cell_length_c                   14.6512(11)
_cell_angle_alpha                112.337(6)
_cell_angle_beta                 111.343(4)
_cell_angle_gamma                95.399(6)
_cell_volume                     1890.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4650
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      67.13

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             589
_exptl_absorpt_coefficient_mu    3.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4476
_exptl_absorpt_correction_T_max  0.7335
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24504
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         68.19
_reflns_number_total             6666
_reflns_number_gt                5395
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0916P)²+0.2169P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6666
_refine_ls_number_parameters     356
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.159 0.000 0.341 446 125 ' '
_platon_squeeze_details          
;PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure   ! 
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly methylene chloride and toluene). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity 448.1 Ang^3. In the final cycles of refinement, 
this contribution (125) to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by Stahler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). Acta Cryst. D65, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
Stahler, R., Nather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27.
;

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.5000 0.5000 0.04711(18) Uani 1 2 d S . .
Cl1 Cl 0.6363(3) 0.55967(15) 0.73937(14) 0.1768(9) Uani 1 1 d . . .
Cl2 Cl 0.55280(11) 0.68819(11) 0.89776(13) 0.1157(4) Uani 1 1 d . . .
B1 B 0.8690(3) 0.3690(2) 0.9447(2) 0.0434(6) Uani 1 1 d . . .
C1 C 0.9922(2) 0.44416(18) 0.96527(18) 0.0417(5) Uani 1 1 d . . .
C2 C 0.8129(2) 0.45453(19) 1.01435(19) 0.0432(5) Uani 1 1 d . . .
C3 C 0.8994(2) 0.56196(18) 1.06502(18) 0.0419(5) Uani 1 1 d . . .
C4 C 0.8759(2) 0.6546(2) 1.1324(2) 0.0494(5) Uani 1 1 d . . .
H4 H 0.9344 0.7262 1.1664 0.059 Uiso 1 1 calc R . .
C5 C 0.7653(3) 0.6412(2) 1.1498(2) 0.0576(6) Uani 1 1 d . . .
H5 H 0.7484 0.7040 1.1959 0.069 Uiso 1 1 calc R . .
C6 C 0.6800(3) 0.5367(2) 1.1000(2) 0.0602(7) Uani 1 1 d . . .
H6 H 0.6043 0.5283 1.1112 0.072 Uiso 1 1 calc R . .
C7 C 0.7050(2) 0.4442(2) 1.0337(2) 0.0518(6) Uani 1 1 d . . .
H7 H 0.6468 0.3727 1.0012 0.062 Uiso 1 1 calc R . .
C8 C 0.8090(2) 0.23815(18) 0.8761(2) 0.0454(5) Uani 1 1 d . A .
C9 C 0.6917(3) 0.1929(2) 0.7822(2) 0.0600(7) Uani 1 1 d . . .
C10 C 0.6368(3) 0.0779(3) 0.7259(3) 0.0837(10) Uani 1 1 d . A .
H10 H 0.5570 0.0486 0.6621 0.100 Uiso 1 1 calc R . .
C11 C 0.6949(4) 0.0048(2) 0.7600(4) 0.0911(12) Uani 1 1 d . . .
C12 C 0.8118(3) 0.0499(2) 0.8511(3) 0.0763(9) Uani 1 1 d . A .
H12 H 0.8541 0.0015 0.8756 0.092 Uiso 1 1 calc R . .
C13 C 0.8707(3) 0.1642(2) 0.9091(2) 0.0544(6) Uani 1 1 d . . .
C14 C 0.6276(3) 0.2690(3) 0.7368(3) 0.0794(9) Uani 1 1 d . . .
H14 H 0.6763 0.3474 0.7929 0.095 Uiso 1 1 calc R . .
C15 C 0.6439(6) 0.2527(5) 0.6331(4) 0.1329(19) Uani 1 1 d . . .
H15A H 0.7362 0.2709 0.6509 0.199 Uiso 1 1 calc R . .
H15B H 0.6033 0.3019 0.6045 0.199 Uiso 1 1 calc R . .
H15C H 0.6026 0.1751 0.5777 0.199 Uiso 1 1 calc R . .
C16 C 0.4880(4) 0.2554(5) 0.7194(5) 0.133(2) Uani 1 1 d . . .
H16A H 0.4353 0.1817 0.6597 0.200 Uiso 1 1 calc R . .
H16B H 0.4558 0.3130 0.7006 0.200 Uiso 1 1 calc R . .
H16C H 0.4825 0.2626 0.7868 0.200 Uiso 1 1 calc R . .
C17 C 0.6508(7) -0.1240(5) 0.7280(7) 0.065(2) Uani 0.446(12) 1 d PD A 1
H17A H 0.6935 -0.1448 0.7884 0.078 Uiso 0.446(12) 1 calc PR A 1
C18 C 0.6763(10) -0.1816(10) 0.6243(8) 0.089(4) Uani 0.446(12) 1 d PD A 1
H18A H 0.6532 -0.2625 0.5981 0.133 Uiso 0.446(12) 1 calc PR A 1
H18B H 0.7680 -0.1549 0.6437 0.133 Uiso 0.446(12) 1 calc PR A 1
H18C H 0.6236 -0.1634 0.5664 0.133 Uiso 0.446(12) 1 calc PR A 1
C19 C 0.5012(7) -0.1584(7) 0.6761(7) 0.075(3) Uani 0.446(12) 1 d PD A 1
H19A H 0.4701 -0.2368 0.6580 0.113 Uiso 0.446(12) 1 calc PR A 1
H19B H 0.4672 -0.1485 0.6093 0.113 Uiso 0.446(12) 1 calc PR A 1
H19C H 0.4716 -0.1119 0.7283 0.113 Uiso 0.446(12) 1 calc PR A 1
C17B C 0.6181(9) -0.1163(5) 0.6712(10) 0.098(2) Uani 0.554(12) 1 d PD A 2
H17B H 0.5590 -0.1179 0.6007 0.118 Uiso 0.554(12) 1 calc PR A 2
C18B C 0.5417(12) -0.1592(7) 0.7220(9) 0.098(2) Uani 0.554(12) 1 d PD A 2
H18D H 0.4933 -0.2373 0.6727 0.147 Uiso 0.554(12) 1 calc PR A 2
H18E H 0.4813 -0.1145 0.7330 0.147 Uiso 0.554(12) 1 calc PR A 2
H18F H 0.6019 -0.1530 0.7926 0.147 Uiso 0.554(12) 1 calc PR A 2
C19B C 0.7148(11) -0.1839(8) 0.6556(12) 0.098(2) Uani 0.554(12) 1 d PD A 2
H19D H 0.6679 -0.2620 0.6043 0.147 Uiso 0.554(12) 1 calc PR A 2
H19E H 0.7728 -0.1791 0.7263 0.147 Uiso 0.554(12) 1 calc PR A 2
H19F H 0.7656 -0.1541 0.6263 0.147 Uiso 0.554(12) 1 calc PR A 2
C20 C 0.9979(3) 0.2078(2) 1.0099(3) 0.0650(7) Uani 1 1 d . A .
H20 H 1.0345 0.2870 1.0291 0.078 Uiso 1 1 calc R . .
C21 C 0.9776(4) 0.2069(3) 1.1064(3) 0.0897(10) Uani 1 1 d . . .
H21A H 0.9167 0.2503 1.1191 0.135 Uiso 1 1 calc R A .
H21B H 1.0604 0.2398 1.1720 0.135 Uiso 1 1 calc R . .
H21C H 0.9425 0.1300 1.0904 0.135 Uiso 1 1 calc R . .
C22 C 1.0977(3) 0.1453(3) 0.9928(3) 0.0823(10) Uani 1 1 d . . .
H22A H 1.0652 0.0672 0.9747 0.124 Uiso 1 1 calc R A .
H22B H 1.1787 0.1792 1.0601 0.124 Uiso 1 1 calc R . .
H22C H 1.1132 0.1492 0.9326 0.124 Uiso 1 1 calc R . .
C23 C 1.0851(3) 0.6248(2) 0.6567(2) 0.0614(7) Uani 1 1 d . . .
C24 C 1.0260(3) 0.4478(2) 0.3600(2) 0.0581(6) Uani 1 1 d . . .
C25 C 0.9100(3) 0.6251(2) 0.5170(2) 0.0627(7) Uani 1 1 d . . .
C26 C 0.8651(3) 0.5518(2) 0.5527(2) 0.0593(7) Uani 1 1 d . . .
C27 C 0.9549(3) 0.3305(2) 0.4197(3) 0.0662(7) Uani 1 1 d . . .
C28 C 1.2207(3) 0.6523(3) 0.7411(3) 0.0863(10) Uani 1 1 d . . .
H28A H 1.2386 0.7215 0.8057 0.129 Uiso 1 1 calc R . .
H28B H 1.2815 0.6616 0.7106 0.129 Uiso 1 1 calc R . .
H28C H 1.2308 0.5917 0.7622 0.129 Uiso 1 1 calc R . .
C29 C 1.0293(4) 0.5100(3) 0.2953(3) 0.0758(9) Uani 1 1 d . . .
H29A H 1.0558 0.4686 0.2387 0.114 Uiso 1 1 calc R . .
H29B H 1.0911 0.5836 0.3441 0.114 Uiso 1 1 calc R . .
H29C H 0.9430 0.5187 0.2608 0.114 Uiso 1 1 calc R . .
C30 C 0.8266(4) 0.6534(4) 0.4290(3) 0.0955(12) Uani 1 1 d . . .
H30A H 0.7470 0.5928 0.3791 0.143 Uiso 1 1 calc R . .
H30B H 0.8738 0.6632 0.3880 0.143 Uiso 1 1 calc R . .
H30C H 0.8049 0.7225 0.4628 0.143 Uiso 1 1 calc R . .
C31 C 0.7279(3) 0.4901(3) 0.5110(3) 0.0840(10) Uani 1 1 d . . .
H31A H 0.6878 0.5360 0.5538 0.126 Uiso 1 1 calc R . .
H31B H 0.7254 0.4205 0.5180 0.126 Uiso 1 1 calc R . .
H31C H 0.6803 0.4731 0.4338 0.126 Uiso 1 1 calc R . .
C32 C 0.8691(5) 0.2455(3) 0.4274(4) 0.1003(13) Uani 1 1 d . . .
H32A H 0.8671 0.1705 0.3795 0.150 Uiso 1 1 calc R . .
H32B H 0.7813 0.2547 0.4045 0.150 Uiso 1 1 calc R . .
H32C H 0.9031 0.2560 0.5032 0.150 Uiso 1 1 calc R . .
C33 C 0.6352(4) 0.5897(3) 0.8632(3) 0.0858(10) Uani 1 1 d . . .
H33A H 0.7255 0.6175 0.9205 0.103 Uiso 1 1 calc R . .
H33B H 0.5943 0.5205 0.8612 0.103 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C27 2.041(3) . ?
Co1 C27 2.041(3) 2_766 ?
Co1 C26 2.043(3) 2_766 ?
Co1 C26 2.043(3) . ?
Co1 C23 2.045(3) 2_766 ?
Co1 C24 2.045(3) 2_766 ?
Co1 C23 2.045(3) . ?
Co1 C24 2.045(3) . ?
Co1 C25 2.046(3) 2_766 ?
Co1 C25 2.046(3) . ?
Cl1 C33 1.707(4) . ?
Cl2 C33 1.732(4) . ?
B1 C1 1.523(3) . ?
B1 C2 1.586(4) . ?
B1 C8 1.587(3) . ?
C1 C1 1.410(4) 2_767 ?
C1 C3 1.470(3) 2_767 ?
C2 C7 1.379(4) . ?
C2 C3 1.420(3) . ?
C3 C4 1.389(3) . ?
C3 C1 1.470(3) 2_767 ?
C4 C5 1.397(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.395(4) . ?
C8 C13 1.408(4) . ?
C9 C10 1.396(4) . ?
C9 C14 1.531(4) . ?
C10 C11 1.387(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(5) . ?
C11 C17B 1.556(8) . ?
C11 C17 1.594(7) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 C20 1.509(4) . ?
C14 C16 1.517(6) . ?
C14 C15 1.535(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.547(10) . ?
C17 C18 1.572(11) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17B C19B 1.531(11) . ?
C17B C18B 1.540(11) . ?
C17B H17B 1.0000 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20 C21 1.521(5) . ?
C20 C22 1.526(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.418(4) 2_766 ?
C23 C27 1.420(4) 2_766 ?
C23 C28 1.499(4) . ?
C24 C23 1.418(4) 2_766 ?
C24 C26 1.427(4) 2_766 ?
C24 C29 1.492(4) . ?
C25 C27 1.413(5) 2_766 ?
C25 C26 1.419(4) . ?
C25 C30 1.507(4) . ?
C26 C24 1.427(4) 2_766 ?
C26 C31 1.494(5) . ?
C27 C25 1.413(5) 2_766 ?
C27 C23 1.420(4) 2_766 ?
C27 C32 1.508(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 Co1 C27 179.998(2) . 2_766 ?
C27 Co1 C26 68.40(12) . 2_766 ?
C27 Co1 C26 111.61(13) 2_766 2_766 ?
C27 Co1 C26 111.60(13) . . ?
C27 Co1 C26 68.39(12) 2_766 . ?
C26 Co1 C26 179.999(1) 2_766 . ?
C27 Co1 C23 40.68(12) . 2_766 ?
C27 Co1 C23 139.32(12) 2_766 2_766 ?
C26 Co1 C23 68.56(12) 2_766 2_766 ?
C26 Co1 C23 111.44(12) . 2_766 ?
C27 Co1 C24 111.67(12) . 2_766 ?
C27 Co1 C24 68.33(12) 2_766 2_766 ?
C26 Co1 C24 139.13(11) 2_766 2_766 ?
C26 Co1 C24 40.87(11) . 2_766 ?
C23 Co1 C24 139.41(12) 2_766 2_766 ?
C27 Co1 C23 139.32(12) . . ?
C27 Co1 C23 40.68(12) 2_766 . ?
C26 Co1 C23 111.44(12) 2_766 . ?
C26 Co1 C23 68.56(12) . . ?
C23 Co1 C23 179.998(2) 2_766 . ?
C24 Co1 C23 40.59(12) 2_766 . ?
C27 Co1 C24 68.33(12) . . ?
C27 Co1 C24 111.67(12) 2_766 . ?
C26 Co1 C24 40.87(11) 2_766 . ?
C26 Co1 C24 139.13(11) . . ?
C23 Co1 C24 40.59(12) 2_766 . ?
C24 Co1 C24 180.0 2_766 . ?
C23 Co1 C24 139.41(12) . . ?
C27 Co1 C25 40.44(13) . 2_766 ?
C27 Co1 C25 139.56(13) 2_766 2_766 ?
C26 Co1 C25 40.61(12) 2_766 2_766 ?
C26 Co1 C25 139.39(12) . 2_766 ?
C23 Co1 C25 68.24(12) 2_766 2_766 ?
C24 Co1 C25 111.70(11) 2_766 2_766 ?
C23 Co1 C25 111.76(12) . 2_766 ?
C24 Co1 C25 68.30(11) . 2_766 ?
C27 Co1 C25 139.56(13) . . ?
C27 Co1 C25 40.44(13) 2_766 . ?
C26 Co1 C25 139.39(12) 2_766 . ?
C26 Co1 C25 40.60(12) . . ?
C23 Co1 C25 111.76(12) 2_766 . ?
C24 Co1 C25 68.30(11) 2_766 . ?
C23 Co1 C25 68.24(12) . . ?
C24 Co1 C25 111.70(11) . . ?
C25 Co1 C25 179.998(1) 2_766 . ?
C1 B1 C2 102.33(19) . . ?
C1 B1 C8 131.1(2) . . ?
C2 B1 C8 126.6(2) . . ?
C1 C1 C3 109.0(2) 2_767 2_767 ?
C1 C1 B1 110.8(3) 2_767 . ?
C3 C1 B1 140.3(2) 2_767 . ?
C7 C2 C3 118.5(2) . . ?
C7 C2 B1 133.9(2) . . ?
C3 C2 B1 107.6(2) . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 C1 128.8(2) . 2_767 ?
C2 C3 C1 110.3(2) . 2_767 ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 121.0(2) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C13 117.9(2) . . ?
C9 C8 B1 120.8(2) . . ?
C13 C8 B1 121.3(2) . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 C14 119.8(2) . . ?
C10 C9 C14 120.0(3) . . ?
C11 C10 C9 122.3(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 C17B 133.4(5) . . ?
C10 C11 C17B 108.6(6) . . ?
C12 C11 C17 107.3(4) . . ?
C10 C11 C17 134.9(4) . . ?
C17B C11 C17 30.5(4) . . ?
C11 C12 C13 122.4(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 C20 119.3(3) . . ?
C8 C13 C20 120.6(2) . . ?
C16 C14 C9 113.0(3) . . ?
C16 C14 C15 112.9(4) . . ?
C9 C14 C15 109.6(3) . . ?
C16 C14 H14 107.0 . . ?
C9 C14 H14 107.0 . . ?
C15 C14 H14 107.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 101.2(8) . . ?
C19 C17 C11 106.9(6) . . ?
C18 C17 C11 102.7(7) . . ?
C19 C17 H17A 114.8 . . ?
C18 C17 H17A 114.8 . . ?
C11 C17 H17A 114.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19B C17B C18B 110.0(11) . . ?
C19B C17B C11 108.5(8) . . ?
C18B C17B C11 103.8(8) . . ?
C19B C17B H17B 111.4 . . ?
C18B C17B H17B 111.4 . . ?
C11 C17B H17B 111.4 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C13 C20 C21 110.8(3) . . ?
C13 C20 C22 113.5(3) . . ?
C21 C20 C22 110.0(3) . . ?
C13 C20 H20 107.4 . . ?
C21 C20 H20 107.4 . . ?
C22 C20 H20 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 107.9(3) 2_766 2_766 ?
C24 C23 C28 126.6(3) 2_766 . ?
C27 C23 C28 125.5(3) 2_766 . ?
C24 C23 Co1 69.70(15) 2_766 . ?
C27 C23 Co1 69.52(16) 2_766 . ?
C28 C23 Co1 127.2(2) . . ?
C23 C24 C26 108.0(2) 2_766 2_766 ?
C23 C24 C29 126.1(3) 2_766 . ?
C26 C24 C29 125.9(3) 2_766 . ?
C23 C24 Co1 69.70(15) 2_766 . ?
C26 C24 Co1 69.49(15) 2_766 . ?
C29 C24 Co1 127.9(2) . . ?
C27 C25 C26 108.3(2) 2_766 . ?
C27 C25 C30 126.0(3) 2_766 . ?
C26 C25 C30 125.6(3) . . ?
C27 C25 Co1 69.61(16) 2_766 . ?
C26 C25 Co1 69.60(15) . . ?
C30 C25 Co1 128.0(2) . . ?
C25 C26 C24 107.6(3) . 2_766 ?
C25 C26 C31 126.3(3) . . ?
C24 C26 C31 126.0(3) 2_766 . ?
C25 C26 Co1 69.80(16) . . ?
C24 C26 Co1 69.64(16) 2_766 . ?
C31 C26 Co1 128.4(2) . . ?
C25 C27 C23 108.2(3) 2_766 2_766 ?
C25 C27 C32 126.0(3) 2_766 . ?
C23 C27 C32 125.8(3) 2_766 . ?
C25 C27 Co1 69.95(16) 2_766 . ?
C23 C27 Co1 69.80(15) 2_766 . ?
C32 C27 Co1 128.5(2) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C33 Cl2 112.7(2) . . ?
Cl1 C33 H33A 109.1 . . ?
Cl2 C33 H33A 109.1 . . ?
Cl1 C33 H33B 109.1 . . ?
Cl2 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        68.19
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 997324'
