#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:56:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179996 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/90/7029051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7029051
loop_
_publ_author_name
'Su, Jia-Hong'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
'Chiu, Ching-Wen'
_publ_section_title
;
 A spiroborate-based anionic bis-N-heterocyclic carbene.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3059
_journal_page_last               3062
_journal_paper_doi               10.1039/c3dt52131a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C63.64 H80.55 B3 K N4 O8.64'
_chemical_formula_weight         1111.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.3330(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2188(4)
_cell_length_b                   19.7828(4)
_cell_length_c                   16.8614(3)
_cell_measurement_reflns_used    25445
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.46
_cell_volume                     6584.0(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25445
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2374
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7542
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1819P)²+2.2463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2483
_refine_ls_wR_factor_ref         0.2823
_reflns_number_gt                4712
_reflns_number_total             7542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52131a.txt
_cod_data_source_block           ic16249
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7029051
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 1.0000 0.40350(6) 0.2500 0.0514(3) Uani 1 2 d S . .
O1 O 0.56171(9) 0.25803(10) 0.29516(12) 0.0349(5) Uani 1 1 d . . .
O2 O 0.51251(9) 0.34298(10) 0.18733(12) 0.0380(5) Uani 1 1 d . . .
N1 N 0.77861(11) 0.29671(11) 0.28378(14) 0.0314(5) Uani 1 1 d . . .
N2 N 0.73354(11) 0.37949(11) 0.19023(14) 0.0318(5) Uani 1 1 d . . .
B1 B 0.86212(18) 0.3583(2) 0.2356(3) 0.0451(8) Uani 1 1 d . . .
H1A H 0.8635(18) 0.406(2) 0.211(2) 0.068 Uiso 1 1 d . . .
H1B H 0.907(2) 0.367(2) 0.302(2) 0.068 Uiso 1 1 d . . .
H1C H 0.8690(19) 0.323(2) 0.195(3) 0.068 Uiso 1 1 d . . .
B2 B 0.5000 0.2992(2) 0.2500 0.0365(10) Uani 1 2 d S . .
C1 C 0.79214(14) 0.34443(13) 0.23604(18) 0.0328(6) Uani 1 1 d . . .
C2 C 0.71070(13) 0.30087(13) 0.26774(17) 0.0297(6) Uani 1 1 d . . .
C3 C 0.67430(13) 0.26337(13) 0.30217(17) 0.0296(6) Uani 1 1 d . . .
H3 H 0.6937 0.2273 0.3434 0.036 Uiso 1 1 calc R . .
C4 C 0.60824(13) 0.28336(13) 0.27095(17) 0.0298(6) Uani 1 1 d . . .
C5 C 0.57878(13) 0.33533(13) 0.20797(16) 0.0301(6) Uani 1 1 d . . .
C6 C 0.61437(13) 0.37278(14) 0.17480(17) 0.0325(6) Uani 1 1 d . . .
H6 H 0.5948 0.4086 0.1333 0.039 Uiso 1 1 calc R . .
C7 C 0.68224(13) 0.35308(13) 0.20803(17) 0.0310(4) Uani 1 1 d . . .
C8 C 0.82354(13) 0.24207(13) 0.33128(18) 0.0327(6) Uani 1 1 d . . .
C9 C 0.82653(14) 0.18655(14) 0.28183(19) 0.0362(6) Uani 1 1 d . . .
C10 C 0.86969(15) 0.13406(15) 0.3271(2) 0.0427(7) Uani 1 1 d . . .
H10 H 0.8732 0.0963 0.2946 0.051 Uiso 1 1 calc R . .
C11 C 0.90835(15) 0.13555(15) 0.4200(2) 0.0432(7) Uani 1 1 d . . .
C12 C 0.90326(15) 0.19104(14) 0.4659(2) 0.0416(7) Uani 1 1 d . . .
H12 H 0.9294 0.1920 0.5290 0.050 Uiso 1 1 calc R . .
C13 C 0.86189(14) 0.24518(14) 0.42397(18) 0.0369(6) Uani 1 1 d . . .
C14 C 0.78352(18) 0.18480(16) 0.1812(2) 0.0486(8) Uani 1 1 d . . .
H14A H 0.7361 0.1939 0.1663 0.073 Uiso 1 1 calc R . .
H14B H 0.7870 0.1401 0.1587 0.073 Uiso 1 1 calc R . .
H14C H 0.7996 0.2193 0.1538 0.073 Uiso 1 1 calc R . .
C15 C 0.95394(18) 0.07580(17) 0.4678(3) 0.0625(10) Uani 1 1 d . . .
H15A H 0.9939 0.0764 0.4575 0.094 Uiso 1 1 calc R . .
H15B H 0.9289 0.0335 0.4446 0.094 Uiso 1 1 calc R . .
H15C H 0.9683 0.0790 0.5320 0.094 Uiso 1 1 calc R . .
C16 C 0.85766(18) 0.30580(17) 0.4755(2) 0.0519(8) Uani 1 1 d . . .
H16A H 0.8761 0.3455 0.4594 0.078 Uiso 1 1 calc R . .
H16B H 0.8839 0.2971 0.5396 0.078 Uiso 1 1 calc R . .
H16C H 0.8102 0.3141 0.4609 0.078 Uiso 1 1 calc R . .
C17 C 0.72272(13) 0.43276(13) 0.12765(17) 0.0310(4) Uani 1 1 d . . .
C18 C 0.69423(16) 0.41569(15) 0.0366(2) 0.0414(7) Uani 1 1 d . . .
C19 C 0.68233(17) 0.46835(17) -0.0233(2) 0.0475(8) Uani 1 1 d . . .
H19 H 0.6623 0.4584 -0.0853 0.057 Uiso 1 1 calc R . .
C20 C 0.69857(17) 0.53484(16) 0.0042(2) 0.0458(8) Uani 1 1 d . . .
C21 C 0.72687(16) 0.54885(15) 0.0953(2) 0.0436(7) Uani 1 1 d . . .
H21 H 0.7383 0.5942 0.1149 0.052 Uiso 1 1 calc R . .
C22 C 0.73887(14) 0.49856(14) 0.15798(19) 0.0378(6) Uani 1 1 d . . .
C23 C 0.6779(2) 0.34499(17) 0.0064(2) 0.0616(10) Uani 1 1 d . . .
H23A H 0.7199 0.3198 0.0227 0.092 Uiso 1 1 calc R . .
H23B H 0.6501 0.3440 -0.0586 0.092 Uiso 1 1 calc R . .
H23C H 0.6527 0.3242 0.0350 0.092 Uiso 1 1 calc R . .
C24 C 0.6846(2) 0.59096(19) -0.0626(3) 0.0651(10) Uani 1 1 d . . .
H24A H 0.6956 0.6345 -0.0315 0.098 Uiso 1 1 calc R . .
H24B H 0.6366 0.5903 -0.1065 0.098 Uiso 1 1 calc R . .
H24C H 0.7126 0.5845 -0.0931 0.098 Uiso 1 1 calc R . .
C25 C 0.76770(18) 0.51375(16) 0.2559(2) 0.0522(8) Uani 1 1 d . . .
H25A H 0.7738 0.5627 0.2653 0.078 Uiso 1 1 calc R . .
H25B H 0.8116 0.4911 0.2882 0.078 Uiso 1 1 calc R . .
H25C H 0.7366 0.4974 0.2780 0.078 Uiso 1 1 calc R . .
O3 O 0.93337(19) 0.3894(2) 0.0612(2) 0.1002(11) Uani 1 1 d U A .
C26 C 0.8762(3) 0.4937(3) 0.0221(5) 0.129(2) Uani 1 1 d . . .
H26A H 0.8326 0.5154 -0.0151 0.194 Uiso 1 1 calc R . .
H26B H 0.9105 0.5115 0.0064 0.194 Uiso 1 1 calc R . .
H26C H 0.8899 0.5032 0.0851 0.194 Uiso 1 1 calc R . .
C27 C 0.8702(3) 0.4234(3) 0.0078(4) 0.1146(17) Uani 1 1 d U . .
H27A H 0.8555 0.4139 -0.0561 0.138 Uiso 1 1 calc R . .
H27B H 0.8350 0.4056 0.0228 0.138 Uiso 1 1 calc R . .
C28 C 0.9208(7) 0.3181(5) 0.0363(8) 0.133(3) Uani 0.680(6) 1 d PDU A 1
H28A H 0.8719 0.3086 0.0124 0.160 Uiso 0.680(6) 1 calc PR A 1
H28B H 0.9455 0.2898 0.0901 0.160 Uiso 0.680(6) 1 calc PR A 1
C29 C 0.9431(6) 0.2993(5) -0.0328(7) 0.126(3) Uani 0.680(6) 1 d PDU A 1
H29A H 0.9344 0.2512 -0.0472 0.189 Uiso 0.680(6) 1 calc PR A 1
H29B H 0.9917 0.3084 -0.0093 0.189 Uiso 0.680(6) 1 calc PR A 1
H29C H 0.9177 0.3262 -0.0869 0.189 Uiso 0.680(6) 1 calc PR A 1
C28' C 0.9760(13) 0.3670(8) 0.0257(16) 0.133(3) Uani 0.320(6) 1 d PD A 2
H28C H 1.0232 0.3834 0.0592 0.160 Uiso 0.320(6) 1 calc PR A 2
H28D H 0.9579 0.3762 -0.0389 0.160 Uiso 0.320(6) 1 calc PR A 2
C29' C 0.9666(13) 0.2929(10) 0.0469(16) 0.126(3) Uani 0.320(6) 1 d PD A 2
H29D H 0.9930 0.2630 0.0284 0.189 Uiso 0.320(6) 1 calc PR A 2
H29E H 0.9185 0.2807 0.0146 0.189 Uiso 0.320(6) 1 calc PR A 2
H29F H 0.9822 0.2879 0.1112 0.189 Uiso 0.320(6) 1 calc PR A 2
O4 O 1.0136(5) 0.5439(3) 0.2501(12) 0.092(3) Uani 0.50 1 d PDU . 1
C30 C 0.9193(8) 0.5729(12) 0.2755(13) 0.123(6) Uani 0.50 1 d PDU . 1
C31 C 0.9797(6) 0.5970(6) 0.2666(10) 0.113(4) Uani 0.50 1 d PDU . 1
C32 C 1.0720(7) 0.5737(11) 0.2518(11) 0.118(6) Uani 0.50 1 d PDU . 1
C33 C 1.0560(6) 0.6090(7) 0.1648(7) 0.1146(17) Uani 0.50 1 d PDU . 1
O5 O 0.9965(10) 0.2021(7) 0.2254(10) 0.137(6) Uiso 0.320(6) 1 d PD A -1
H5 H 0.9930 0.1961 0.1741 0.206 Uiso 0.320(6) 1 d PR A -1
C34 C 1.0174(9) 0.1357(8) 0.2790(10) 0.107(6) Uiso 0.320(6) 1 d PD A -1
H34A H 1.0536 0.1448 0.3392 0.160 Uiso 0.320(6) 1 calc PR A -1
H34B H 1.0337 0.1035 0.2489 0.160 Uiso 0.320(6) 1 calc PR A -1
H34C H 0.9782 0.1165 0.2829 0.160 Uiso 0.320(6) 1 calc PR A -1
O6 O 0.9724(6) 0.0022(6) 0.2648(8) 0.128(3) Uiso 0.50 1 d PD B -1
H6A H 0.9821 -0.0388 0.2771 0.192 Uiso 0.50 1 d PR B -1
C35 C 0.9936(10) 0.0134(9) 0.2035(12) 0.146(6) Uiso 0.50 1 d PD B -1
H35A H 0.9898 0.0617 0.1890 0.220 Uiso 0.50 1 calc PR B -1
H35B H 0.9656 -0.0125 0.1494 0.220 Uiso 0.50 1 calc PR B -1
H35C H 1.0410 -0.0008 0.2270 0.220 Uiso 0.50 1 calc PR B -1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H1B K1 O4 111.4(9) . .
H1B K1 O4 99.6(8) . 2_755
O4 K1 O4 12.4(3) . 2_755
H1B K1 H1A 33.6(10) . .
O4 K1 H1A 95.1(8) . .
O4 K1 H1A 83.0(8) 2_755 .
H1B K1 O3 71.8(8) . 2_755
O4 K1 O3 95.6(4) . 2_755
O4 K1 O3 95.7(4) 2_755 2_755
H1A K1 O3 102.4(8) . 2_755
H1B K1 O3 105.0(8) . .
O4 K1 O3 95.7(4) . .
O4 K1 O3 95.6(4) 2_755 .
H1A K1 O3 77.8(8) . .
O3 K1 O3 168.70(16) 2_755 .
H1B K1 H1C 36.3(11) . .
O4 K1 H1C 127.0(8) . .
O4 K1 H1C 115.3(8) 2_755 .
H1A K1 H1C 32.6(10) . .
O3 K1 H1C 102.8(7) 2_755 .
O3 K1 H1C 71.2(7) . .
H1B K1 B1 21.0(8) . .
O4 K1 B1 112.96(17) . .
O4 K1 B1 100.63(17) 2_755 .
H1A K1 B1 19.3(8) . .
O3 K1 B1 92.71(11) 2_755 .
O3 K1 B1 84.02(11) . .
H1C K1 B1 19.2(8) . .
H1B K1 B1 141.2(8) . 2_755
O4 K1 B1 100.63(17) . 2_755
O4 K1 B1 112.96(17) 2_755 2_755
H1A K1 B1 162.4(8) . 2_755
O3 K1 B1 84.02(11) 2_755 2_755
O3 K1 B1 92.71(11) . 2_755
H1C K1 B1 130.2(8) . 2_755
B1 K1 B1 146.42(15) . 2_755
H1B K1 H1A 33.6(10) . .
O4 K1 H1A 95.1(8) . .
O4 K1 H1A 83.0(8) 2_755 .
H1A K1 H1A 0(2) . .
O3 K1 H1A 102.4(8) 2_755 .
O3 K1 H1A 77.8(8) . .
H1C K1 H1A 32.6(10) . .
B1 K1 H1A 19.3(8) . .
B1 K1 H1A 162.4(8) 2_755 .
H1B K1 H1B 0.0(18) . .
O4 K1 H1B 111.4(8) . .
O4 K1 H1B 99.6(8) 2_755 .
H1A K1 H1B 33.6(10) . .
O3 K1 H1B 71.8(8) 2_755 .
O3 K1 H1B 105.0(8) . .
H1C K1 H1B 36.3(11) . .
B1 K1 H1B 21.0(8) . .
B1 K1 H1B 141.2(8) 2_755 .
H1A K1 H1B 33.6(10) . .
H1B K1 H1C 36.3(11) . .
O4 K1 H1C 127.0(8) . .
O4 K1 H1C 115.3(8) 2_755 .
H1A K1 H1C 32.6(10) . .
O3 K1 H1C 102.8(7) 2_755 .
O3 K1 H1C 71.2(7) . .
H1C K1 H1C 0.0(16) . .
B1 K1 H1C 19.2(8) . .
B1 K1 H1C 130.2(8) 2_755 .
H1A K1 H1C 32.6(10) . .
H1B K1 H1C 36.3(11) . .
C4 O1 B2 107.15(19) . .
C5 O2 B2 106.71(17) . .
C1 N1 C2 110.7(2) . .
C1 N1 C8 124.4(2) . .
C2 N1 C8 124.0(2) . .
C1 N2 C7 110.4(2) . .
C1 N2 C17 126.0(2) . .
C7 N2 C17 123.6(2) . .
H1C B1 H1A 108(3) . .
H1C B1 H1B 115(3) . .
H1A B1 H1B 95(3) . .
H1C B1 C1 109(2) . .
H1A B1 C1 112(2) . .
H1B B1 C1 116.8(19) . .
H1C B1 K1 79(2) . .
H1A B1 K1 64(2) . .
H1B B1 K1 58.6(19) . .
C1 B1 K1 172.0(3) . .
H1C B1 H1A 108(3) . .
H1A B1 H1A 0(5) . .
H1B B1 H1A 95(3) . .
C1 B1 H1A 112(2) . .
K1 B1 H1A 64(2) . .
H1C B1 H1B 115(3) . .
H1A B1 H1B 95(3) . .
H1B B1 H1B 0(6) . .
C1 B1 H1B 116.8(19) . .
K1 B1 H1B 58.6(19) . .
H1A B1 H1B 95(3) . .
H1C B1 H1C 0(6) . .
H1A B1 H1C 108(3) . .
H1B B1 H1C 115(3) . .
C1 B1 H1C 109(2) . .
K1 B1 H1C 79(2) . .
H1A B1 H1C 108(3) . .
H1B B1 H1C 115(3) . .
O1 B2 O1 112.8(3) 2_655 .
O1 B2 O2 104.84(10) 2_655 2_655
O1 B2 O2 112.85(10) . 2_655
O1 B2 O2 112.85(10) 2_655 .
O1 B2 O2 104.84(10) . .
O2 B2 O2 108.8(3) 2_655 .
N2 C1 N1 106.0(2) . .
N2 C1 B1 126.5(2) . .
N1 C1 B1 127.4(2) . .
C7 C2 C3 122.7(2) . .
C7 C2 N1 106.0(2) . .
C3 C2 N1 131.3(2) . .
C4 C3 C2 114.0(2) . .
C4 C3 H3 123.0 . .
C2 C3 H3 123.0 . .
O1 C4 C3 127.0(2) . .
O1 C4 C5 109.9(2) . .
C3 C4 C5 123.1(2) . .
O2 C5 C6 126.4(2) . .
O2 C5 C4 110.5(2) . .
C6 C5 C4 123.1(2) . .
C5 C6 C7 113.7(2) . .
C5 C6 H6 123.2 . .
C7 C6 H6 123.2 . .
C2 C7 C6 123.3(2) . .
C2 C7 N2 106.8(2) . .
C6 C7 N2 129.8(2) . .
C13 C8 C9 122.0(2) . .
C13 C8 N1 120.0(2) . .
C9 C8 N1 117.9(2) . .
C10 C9 C8 118.1(3) . .
C10 C9 C14 121.5(3) . .
C8 C9 C14 120.4(2) . .
C9 C10 C11 121.1(3) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C12 C11 C10 118.6(3) . .
C12 C11 C15 121.8(3) . .
C10 C11 C15 119.6(3) . .
C13 C12 C11 122.7(3) . .
C13 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C12 C13 C8 117.4(3) . .
C12 C13 C16 121.8(3) . .
C8 C13 C16 120.8(2) . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 H15A 109.5 . .
C11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C17 C18 122.6(2) . .
C22 C17 N2 119.5(2) . .
C18 C17 N2 117.8(2) . .
C19 C18 C17 117.0(3) . .
C19 C18 C23 121.7(3) . .
C17 C18 C23 121.4(3) . .
C20 C19 C18 122.4(3) . .
C20 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
C19 C20 C21 118.2(3) . .
C19 C20 C24 121.1(3) . .
C21 C20 C24 120.7(3) . .
C22 C21 C20 122.0(3) . .
C22 C21 H21 119.0 . .
C20 C21 H21 119.0 . .
C17 C22 C21 117.8(3) . .
C17 C22 C25 120.1(3) . .
C21 C22 C25 122.0(3) . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C28' O3 C27 122.3(11) . .
C28' O3 C28 69.5(10) . .
C27 O3 C28 105.6(7) . .
C28' O3 K1 113.7(11) . .
C27 O3 K1 120.8(3) . .
C28 O3 K1 110.5(5) . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C26 C27 O3 111.4(5) . .
C26 C27 H27A 109.3 . .
O3 C27 H27A 109.3 . .
C26 C27 H27B 109.3 . .
O3 C27 H27B 109.3 . .
H27A C27 H27B 108.0 . .
O3 C28 C29 112.0(8) . .
O3 C28 H28A 109.2 . .
C29 C28 H28A 109.2 . .
O3 C28 H28B 109.2 . .
C29 C28 H28B 109.2 . .
H28A C28 H28B 107.9 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O3 C28' C29' 90.6(16) . .
O3 C28' H28C 113.5 . .
C29' C28' H28C 113.5 . .
O3 C28' H28D 113.5 . .
C29' C28' H28D 113.5 . .
H28C C28' H28D 110.8 . .
C28' C29' H29D 109.5 . .
C28' C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
C28' C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
O4 O4 C31 104.4(10) 2_755 2_755
O4 O4 C31 50.9(9) 2_755 .
C31 O4 C31 59.1(11) 2_755 .
O4 O4 C32 155.3(10) 2_755 .
C31 O4 C32 52.0(10) 2_755 .
C31 O4 C32 104.8(12) . .
O4 O4 C30 158(2) 2_755 2_755
C31 O4 C30 54.9(8) 2_755 2_755
C31 O4 C30 112.7(10) . 2_755
C32 O4 C30 14.4(13) . 2_755
O4 O4 K1 83.82(15) 2_755 .
C31 O4 K1 164.4(13) 2_755 .
C31 O4 K1 133.0(7) . .
C32 O4 K1 120.8(10) . .
C30 O4 K1 114.3(7) 2_755 .
C32 C30 C33 119(3) 2_755 2_755
C32 C30 C31 43(2) 2_755 .
C33 C30 C31 78.4(11) 2_755 .
C32 C30 O4 38(3) 2_755 2_755
C33 C30 O4 106.8(12) 2_755 2_755
C31 C30 O4 37.6(6) . 2_755
O4 C31 C32 77.5(11) 2_755 2_755
O4 C31 C31 71.5(8) 2_755 2_755
C32 C31 C31 135.6(18) 2_755 2_755
O4 C31 O4 24.7(7) 2_755 .
C32 C31 O4 102.0(12) 2_755 .
C31 C31 O4 49.4(6) 2_755 .
O4 C31 C30 87.4(13) 2_755 .
C32 C31 C30 20.0(10) 2_755 .
C31 C31 C30 154.4(16) 2_755 .
O4 C31 C30 111.8(13) . .
O4 C31 C33 117.6(12) 2_755 2_755
C32 C31 C33 60.9(7) 2_755 2_755
C31 C31 C33 163.4(17) 2_755 2_755
O4 C31 C33 135.1(12) . 2_755
C30 C31 C33 41.6(8) . 2_755
C30 C32 C31 117(3) 2_755 2_755
C30 C32 O4 128(4) 2_755 .
C31 C32 O4 50.5(7) 2_755 .
C30 C32 C33 42(2) 2_755 .
C31 C32 C33 77.9(12) 2_755 .
O4 C32 C33 111.6(12) . .
C30 C33 C32 19.5(11) 2_755 .
C30 C33 C31 59.9(8) 2_755 2_755
C32 C33 C31 41.2(8) . 2_755
C34 O5 H5 110.2 . .
O5 C34 H34A 109.5 . .
O5 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O5 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C35 O6 H6A 102.1 . .
O6 C35 H35A 109.5 . .
O6 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O6 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 H1B 2.68(4) .
K1 O4 2.794(7) .
K1 O4 2.794(7) 2_755
K1 H1A 2.79(4) .
K1 O3 2.841(3) 2_755
K1 O3 2.841(3) .
K1 H1C 3.06(4) .
K1 B1 3.092(4) .
K1 B1 3.092(4) 2_755
K1 H1A 2.79(4) .
K1 H1B 2.68(4) .
K1 H1C 3.06(4) .
O1 C4 1.369(3) .
O1 B2 1.471(3) .
O2 C5 1.357(3) .
O2 B2 1.488(3) .
N1 C1 1.361(3) .
N1 C2 1.408(3) .
N1 C8 1.440(3) .
N2 C1 1.360(3) .
N2 C7 1.406(3) .
N2 C17 1.431(3) .
B1 H1C 1.03(4) .
B1 H1A 1.03(4) .
B1 H1B 1.13(4) .
B1 C1 1.582(4) .
B1 H1A 1.03(4) .
B1 H1B 1.13(4) .
B1 H1C 1.03(4) .
B2 O1 1.471(3) 2_655
B2 O2 1.488(3) 2_655
C2 C7 1.377(4) .
C2 C3 1.405(4) .
C3 C4 1.370(4) .
C3 H3 0.9500 .
C4 C5 1.405(4) .
C5 C6 1.376(4) .
C6 C7 1.401(4) .
C6 H6 0.9500 .
C8 C13 1.396(4) .
C8 C9 1.399(4) .
C9 C10 1.382(4) .
C9 C14 1.517(4) .
C10 C11 1.398(4) .
C10 H10 0.9500 .
C11 C12 1.377(4) .
C11 C15 1.524(4) .
C12 C13 1.377(4) .
C12 H12 0.9500 .
C13 C16 1.509(4) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
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 C22 1.384(4) .
C17 C18 1.407(4) .
C18 C19 1.389(4) .
C18 C23 1.476(4) .
C19 C20 1.386(5) .
C19 H19 0.9500 .
C20 C21 1.395(5) .
C20 C24 1.508(4) .
C21 C22 1.385(4) .
C21 H21 0.9500 .
C22 C25 1.501(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
O3 C28' 1.40(2) .
O3 C27 1.441(6) .
O3 C28 1.460(10) .
C26 C27 1.407(8) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.507(11) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C28' C29' 1.547(17) .
C28' H28C 0.9900 .
C28' H28D 0.9900 .
C29' H29D 0.9800 .
C29' H29E 0.9800 .
C29' H29F 0.9800 .
O4 O4 0.602(15) 2_755
O4 C31 1.116(11) 2_755
O4 C31 1.394(8) .
O4 C32 1.413(9) .
O4 C30 1.83(2) 2_755
C30 C32 0.58(2) 2_755
C30 C33 1.15(2) 2_755
C30 C31 1.496(9) .
C30 O4 1.83(2) 2_755
C31 O4 1.116(11) 2_755
C31 C32 1.14(2) 2_755
C31 C31 1.26(2) 2_755
C31 C33 1.693(16) 2_755
C32 C30 0.58(2) 2_755
C32 C31 1.14(2) 2_755
C32 C33 1.514(9) .
C33 C30 1.15(2) 2_755
C33 C31 1.693(16) 2_755
O5 C34 1.540(14) .
O5 H5 0.8400 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
O6 C35 1.337(12) .
O6 H6A 0.8400 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
