#------------------------------------------------------------------------------
#$Date: 2015-06-05 07:37:04 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138235 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/37/4123706.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_4123706
loop_
_publ_author_name
'Ji, Lei'
'Edkins, Robert M.'
'Lorbach, Andreas'
'Krummenacher, Ivo'
'Brückner, Charlotte'
'Eichhorn, Antonius'
'Braunschweig, Holger'
'Engels, Bernd'
'Low, Paul J.'
'Marder, Todd B.'
_publ_section_title
;
 Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and
 2,7-Bis(BMes2)pyrene.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6750
_journal_page_last               6753
_journal_paper_doi               10.1021/jacs.5b03805
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C20 H40 K O8, C52 H52 B2, 4(C4 H8 O)'
_chemical_formula_sum            'C88 H124 B2 K O12'
_chemical_formula_weight         1434.58
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                113.322(3)
_cell_angle_beta                 105.449(3)
_cell_angle_gamma                100.815(4)
_cell_formula_units_Z            1
_cell_length_a                   12.9795(15)
_cell_length_b                   13.2467(15)
_cell_length_c                   14.3049(16)
_cell_measurement_reflns_used    3693
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.44
_cell_volume                     2054.1(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23656
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.844
_diffrn_reflns_theta_min         1.674
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0705 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.8663.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       plate
_exptl_crystal_F_000             777
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.113
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8758
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1729P)²+5.8953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3084
_refine_ls_wR_factor_ref         0.3496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5112
_reflns_number_total             8758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b03805_si_002.cif
_cod_data_source_block           cmpd_B2K1
_cod_depositor_comments
'Adding full bibliography for 4123702--4123707.cif.'
_cod_database_code               4123706
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.973
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33-C34 \\sim C37-C36 \\sim C37-C35
 with sigma of 0.02
 C33-O4 \\sim O4-C37
 with sigma of 0.02
 C36-C34 \\sim C34-C35
 with sigma of 0.02
 O6-C45 \\sim O6-C42 \\sim O5-C41 \\sim O5-C38
 with sigma of 0.02
 C45-C44 \\sim C43-C42 \\sim C41-C40 \\sim C39-C38
 with sigma of 0.02
 C40-C39 \\sim C44-C43
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C40, C41, O5, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H34A)=Sof(H34B)=Sof(H37A)=Sof(H37B)=Sof(C36)=Sof(H36A)=Sof(H36B)=1-FVAR(1)
 Sof(H34C)=Sof(H34D)=Sof(H37C)=Sof(H37D)=Sof(C35)=Sof(H35A)=Sof(H35B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C28(H28A,H28B), C30(H30A,H30B), C29(H29A,H29B), C27(H27A,
 H27B), C32(H32A,H32B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
 C45(H45A,H45B), C33(H33A,H33B), C34(H34A,H34B), C34(H34C,H34D), C37(H37A,H37B),
  C37(H37C,H37D), C36(H36A,H36B), C38(H38A,H38B), C40(H40A,H40B), C41(H41A,
 H41B), C39(H39A,H39B), C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C5(H5), C11(H11), C22(H22), C4(H4), C13(H13), C20(H20)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C17(H17A,H17B,H17C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.0000 0.0000 0.0000 0.0277(4) Uani 1 2 d S T P . .
O1 O -0.1211(3) 0.1561(4) 0.0030(3) 0.0377(9) Uani 1 1 d . . . . .
O3 O 0.0609(3) -0.0459(4) 0.1768(3) 0.0429(10) Uani 1 1 d . . . . .
O2 O -0.0166(3) 0.1449(4) 0.1991(3) 0.0410(10) Uani 1 1 d . . . . .
C31 C 0.1446(4) -0.0998(6) 0.1829(4) 0.0390(14) Uani 1 1 d . . . . .
H31A H 0.1485 -0.1275 0.2383 0.047 Uiso 1 1 calc R . . . .
H31B H 0.2195 -0.0431 0.2055 0.047 Uiso 1 1 calc R . . . .
C28 C -0.1009(5) 0.1971(6) 0.1847(5) 0.0441(15) Uani 1 1 d . . . . .
H28A H -0.0919 0.2582 0.2571 0.053 Uiso 1 1 calc R . . . .
H28B H -0.1765 0.1376 0.1530 0.053 Uiso 1 1 calc R . . . .
C30 C 0.0791(5) 0.0469(5) 0.2796(4) 0.0375(13) Uani 1 1 d . . . . .
H30A H 0.1516 0.1089 0.3055 0.045 Uiso 1 1 calc R . . . .
H30B H 0.0838 0.0185 0.3345 0.045 Uiso 1 1 calc R . . . .
C29 C -0.0140(6) 0.0944(6) 0.2689(5) 0.0467(15) Uani 1 1 d . . . . .
H29A H -0.0868 0.0313 0.2391 0.056 Uiso 1 1 calc R . . . .
H29B H -0.0047 0.1539 0.3423 0.056 Uiso 1 1 calc R . . . .
C27 C -0.0943(6) 0.2490(7) 0.1122(5) 0.0535(17) Uani 1 1 d . . . . .
H27A H -0.1488 0.2920 0.1099 0.064 Uiso 1 1 calc R . . . .
H27B H -0.0172 0.3044 0.1400 0.064 Uiso 1 1 calc R . . . .
C32 C 0.1147(5) -0.2025(6) 0.0705(5) 0.0496(16) Uani 1 1 d . . . . .
H32A H 0.1687 -0.2458 0.0747 0.060 Uiso 1 1 calc R . . . .
H32B H 0.0374 -0.2564 0.0448 0.060 Uiso 1 1 calc R . . . .
C2 C 0.7786(3) 0.0556(4) 0.4504(3) 0.0179(9) Uani 1 1 d . . . . .
H2 H 0.7444 0.1119 0.4793 0.022 Uiso 1 1 calc R . . . .
C6 C 0.8822(3) -0.1076(4) 0.3626(3) 0.0188(9) Uani 1 1 d . . . . .
C8 C 0.9444(3) -0.0078(4) 0.4697(3) 0.0170(9) Uani 1 1 d . . . . .
C3 C 0.8894(3) 0.0734(4) 0.5123(3) 0.0190(9) Uani 1 1 d . . . . .
C7 C 0.7709(4) -0.1217(4) 0.3052(3) 0.0202(9) Uani 1 1 d . . . . .
H7 H 0.7308 -0.1878 0.2348 0.024 Uiso 1 1 calc R . . . .
C9 C 0.5392(3) 0.0395(4) 0.3252(3) 0.0208(10) Uani 1 1 d . . . . .
C19 C 0.4997(4) -0.2919(4) 0.1883(4) 0.0224(10) Uani 1 1 d . . . . .
C1 C 0.7142(3) -0.0433(4) 0.3456(3) 0.0188(9) Uani 1 1 d . . . . .
C5 C 0.9400(4) -0.1870(4) 0.3207(3) 0.0201(9) Uani 1 1 d . . . . .
H5 H 0.9013 -0.2524 0.2498 0.024 Uiso 1 1 calc R . . . .
C11 C 0.5365(4) 0.2368(4) 0.3651(4) 0.0282(11) Uani 1 1 d . . . . .
H11 H 0.5659 0.3077 0.3644 0.034 Uiso 1 1 calc R . . . .
C22 C 0.3797(4) -0.3046(4) -0.0105(4) 0.0264(11) Uani 1 1 d . . . . .
H22 H 0.3392 -0.3085 -0.0785 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4451(4) -0.1954(4) 0.0802(4) 0.0259(10) Uani 1 1 d . . . . .
C4 C 0.9516(3) 0.1716(4) 0.6207(3) 0.0193(9) Uani 1 1 d . . . . .
H4 H 0.9164 0.2260 0.6514 0.023 Uiso 1 1 calc R . . . .
C13 C 0.4080(4) 0.1181(4) 0.4019(4) 0.0252(10) Uani 1 1 d . . . . .
H13 H 0.3495 0.1079 0.4289 0.030 Uiso 1 1 calc R . . . .
C10 C 0.5813(4) 0.1489(4) 0.3283(4) 0.0264(11) Uani 1 1 d . . . . .
C12 C 0.4490(4) 0.2243(4) 0.4034(4) 0.0290(11) Uani 1 1 d . . . . .
C18 C 0.5095(3) -0.1871(4) 0.1823(3) 0.0208(10) Uani 1 1 d . . . . .
C20 C 0.4321(4) -0.3991(4) 0.0964(4) 0.0248(10) Uani 1 1 d . . . . .
H20 H 0.4270 -0.4684 0.1028 0.030 Uiso 1 1 calc R . . . .
C21 C 0.3723(4) -0.4072(4) -0.0039(4) 0.0270(11) Uani 1 1 d . . . . .
C15 C 0.6773(4) 0.1720(5) 0.2895(4) 0.0314(12) Uani 1 1 d . . . . .
H15A H 0.7493 0.2144 0.3530 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.6641 0.2187 0.2517 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.6804 0.0977 0.2388 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.5544(4) -0.2956(4) 0.2947(4) 0.0271(11) Uani 1 1 d . . . . .
H24A H 0.6310 -0.2985 0.3026 0.041 Uiso 1 1 calc GR . . . .
H24B H 0.5090 -0.3650 0.2926 0.041 Uiso 1 1 calc GR . . . .
H24C H 0.5585 -0.2257 0.3571 0.041 Uiso 1 1 calc GR . . . .
C14 C 0.4490(4) 0.0272(4) 0.3627(4) 0.0237(10) Uani 1 1 d . . . . .
C17 C 0.3995(4) -0.0854(4) 0.3623(4) 0.0265(11) Uani 1 1 d . . . . .
H17A H 0.3637 -0.1485 0.2864 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.3428 -0.0779 0.3959 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.4600 -0.1031 0.4043 0.040 Uiso 1 1 calc GR . . . .
B1 B 0.5886(4) -0.0630(5) 0.2840(4) 0.0212(11) Uani 1 1 d . . . . .
C25 C 0.2987(5) -0.5233(5) -0.1016(4) 0.0403(14) Uani 1 1 d . . . . .
H25A H 0.2280 -0.5504 -0.0928 0.060 Uiso 1 1 calc GR . . . .
H25B H 0.3387 -0.5799 -0.1069 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.2815 -0.5151 -0.1687 0.060 Uiso 1 1 calc GR . . . .
C26 C 0.4469(5) -0.0873(5) 0.0654(4) 0.0403(14) Uani 1 1 d . . . . .
H26A H 0.5237 -0.0474 0.0753 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.4237 -0.0346 0.1200 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.3945 -0.1103 -0.0087 0.060 Uiso 1 1 calc GR . . . .
C16 C 0.4013(5) 0.3209(5) 0.4446(5) 0.0409(14) Uani 1 1 d . . . . .
H16A H 0.4187 0.3496 0.5235 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.3190 0.2915 0.4051 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.4352 0.3847 0.4322 0.061 Uiso 1 1 calc GR . . . .
O6 O 0.8374(4) -0.5508(4) 0.3193(4) 0.0590(13) Uani 1 1 d . . . . .
C42 C 0.9435(5) -0.4703(5) 0.3512(5) 0.0459(15) Uani 1 1 d . . . . .
H42A H 0.9413 -0.4371 0.2999 0.055 Uiso 1 1 calc R . . . .
H42B H 1.0024 -0.5080 0.3522 0.055 Uiso 1 1 calc R . . . .
C43 C 0.9679(6) -0.3757(5) 0.4658(5) 0.0491(16) Uani 1 1 d . . . . .
H43A H 1.0016 -0.3971 0.5230 0.059 Uiso 1 1 calc R . . . .
H43B H 1.0183 -0.2999 0.4819 0.059 Uiso 1 1 calc R . . . .
C44 C 0.8532(7) -0.3738(5) 0.4563(6) 0.067(2) Uani 1 1 d . . . . .
H44A H 0.8319 -0.3245 0.4226 0.080 Uiso 1 1 calc R . . . .
H44B H 0.8472 -0.3437 0.5293 0.080 Uiso 1 1 calc R . . . .
C45 C 0.7783(7) -0.4998(6) 0.3830(7) 0.072(2) Uani 1 1 d . . . . .
H45A H 0.7658 -0.5386 0.4275 0.086 Uiso 1 1 calc R . . . .
H45B H 0.7040 -0.5053 0.3358 0.086 Uiso 1 1 calc R . . . .
O4 O 0.1933(3) 0.1654(4) 0.0512(3) 0.0537(13) Uani 1 1 d . . . . .
C33 C 0.2945(5) 0.1686(7) 0.1228(5) 0.0520(17) Uani 1 1 d . . . . .
H33A H 0.2974 0.0887 0.1015 0.062 Uiso 1 1 calc R . . . .
H33B H 0.2981 0.2037 0.1994 0.062 Uiso 1 1 calc R . . . .
C34 C 0.3897(5) 0.2392(9) 0.1139(7) 0.074(3) Uani 1 1 d . . . . .
H34A H 0.4550 0.2106 0.1229 0.089 Uiso 0.70(3) 1 calc R . . A 1
H34B H 0.4143 0.3224 0.1684 0.089 Uiso 0.70(3) 1 calc R . . A 1
H34C H 0.4321 0.1904 0.0802 0.089 Uiso 0.30(3) 1 calc R . . A 2
H34D H 0.4423 0.3027 0.1873 0.089 Uiso 0.30(3) 1 calc R . . A 2
C37 C 0.2211(5) 0.2177(7) -0.0131(6) 0.060(2) Uani 1 1 d . . . . .
H37A H 0.2182 0.2981 0.0164 0.072 Uiso 0.70(3) 1 calc R . . A 1
H37B H 0.1668 0.1720 -0.0903 0.072 Uiso 0.70(3) 1 calc R . . A 1
H37C H 0.2082 0.1564 -0.0869 0.072 Uiso 0.30(3) 1 calc R . . A 2
H37D H 0.1719 0.2647 -0.0222 0.072 Uiso 0.30(3) 1 calc R . . A 2
C36 C 0.3339(7) 0.2190(15) -0.0068(9) 0.044(4) Uani 0.70(3) 1 d . . . A 1
H36A H 0.3729 0.2832 -0.0172 0.052 Uiso 0.70(3) 1 calc R . . A 1
H36B H 0.3334 0.1440 -0.0616 0.052 Uiso 0.70(3) 1 calc R . . A 1
C38 C 0.7508(7) 0.3621(6) 0.6304(6) 0.068(2) Uani 1 1 d . . . . .
H38A H 0.6787 0.3043 0.6131 0.081 Uiso 1 1 calc R . . . .
H38B H 0.7754 0.3322 0.5678 0.081 Uiso 1 1 calc R . . . .
O5 O 0.8338(7) 0.3793(7) 0.7266(6) 0.116(3) Uani 1 1 d . . . . .
C40 C 0.7617(14) 0.5361(12) 0.7603(10) 0.166(6) Uani 1 1 d . . . . .
H40A H 0.6934 0.5438 0.7770 0.200 Uiso 1 1 calc R . . . .
H40B H 0.8171 0.6149 0.7925 0.200 Uiso 1 1 calc R . . . .
C41 C 0.8129(12) 0.4637(13) 0.8064(9) 0.147(5) Uani 1 1 d . . . . .
H41A H 0.8845 0.5145 0.8705 0.176 Uiso 1 1 calc R . . . .
H41B H 0.7601 0.4266 0.8313 0.176 Uiso 1 1 calc R . . . .
C39 C 0.7340(11) 0.4777(7) 0.6491(8) 0.114(4) Uani 1 1 d . . . . .
H39A H 0.7845 0.5202 0.6259 0.137 Uiso 1 1 calc R . . . .
H39B H 0.6544 0.4665 0.6084 0.137 Uiso 1 1 calc R . . . .
C35 C 0.3354(13) 0.289(2) 0.040(2) 0.053(9) Uani 0.30(3) 1 d . . . A 2
H35A H 0.3427 0.3716 0.0845 0.063 Uiso 0.30(3) 1 calc R . . A 2
H35B H 0.3711 0.2850 -0.0141 0.063 Uiso 0.30(3) 1 calc R . . A 2
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'
K K 0.2009 0.2494 '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'
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
O1 K1 O1 180.0 . 2
O1 K1 O2 60.59(11) 2 2
O1 K1 O2 119.41(11) 2 .
O1 K1 O2 119.41(11) . 2
O1 K1 O2 60.58(11) . .
O3 K1 O1 119.75(11) . .
O3 K1 O1 60.25(11) 2 .
O3 K1 O1 119.75(11) 2 2
O3 K1 O1 60.25(11) . 2
O3 K1 O3 180.0 . 2
O3 K1 O2 60.52(12) 2 2
O3 K1 O2 119.47(12) . 2
O3 K1 O2 119.47(12) 2 .
O3 K1 O2 60.53(12) . .
O2 K1 O2 180.0 2 .
O4 K1 O1 89.49(13) . 2
O4 K1 O1 90.50(13) 2 2
O4 K1 O1 90.51(13) . .
O4 K1 O1 89.49(13) 2 .
O4 K1 O3 100.72(12) . .
O4 K1 O3 79.28(12) . 2
O4 K1 O3 79.28(12) 2 .
O4 K1 O3 100.72(12) 2 2
O4 K1 O2 90.35(13) . 2
O4 K1 O2 89.64(13) 2 2
O4 K1 O2 90.35(13) 2 .
O4 K1 O2 89.65(13) . .
O4 K1 O4 180.0 . 2
C27 O1 K1 113.8(3) . .
C32 O1 K1 114.4(3) 2 .
C32 O1 C27 110.4(5) 2 .
C31 O3 K1 116.2(3) . .
C31 O3 C30 112.7(4) . .
C30 O3 K1 114.9(3) . .
C28 O2 K1 113.5(3) . .
C29 O2 K1 112.9(3) . .
C29 O2 C28 116.5(5) . .
O3 C31 C32 109.1(4) . .
O2 C28 C27 111.9(5) . .
O3 C30 C29 109.9(4) . .
O2 C29 C30 111.0(5) . .
O1 C27 C28 108.3(6) . .
O1 C32 C31 107.2(5) 2 .
C3 C2 C1 122.9(4) . .
C7 C6 C8 119.0(4) . .
C7 C6 C5 123.6(4) . .
C5 C6 C8 117.4(4) . .
C8 C8 C6 120.4(5) 2_756 .
C8 C8 C3 121.1(5) 2_756 .
C3 C8 C6 118.5(4) . .
C2 C3 C8 119.9(4) . .
C2 C3 C4 122.1(4) . .
C8 C3 C4 118.0(4) . .
C6 C7 C1 123.7(4) . .
C10 C9 B1 123.3(4) . .
C14 C9 C10 115.9(4) . .
C14 C9 B1 120.7(4) . .
C18 C19 C24 122.9(4) . .
C20 C19 C18 120.8(4) . .
C20 C19 C24 116.1(4) . .
C2 C1 B1 120.7(4) . .
C7 C1 C2 116.0(4) . .
C7 C1 B1 123.3(4) . .
C4 C5 C6 122.2(4) 2_756 .
C10 C11 C12 121.7(5) . .
C21 C22 C23 121.9(4) . .
C22 C23 C18 120.3(4) . .
C22 C23 C26 118.2(4) . .
C18 C23 C26 121.6(4) . .
C5 C4 C3 120.9(4) 2_756 .
C14 C13 C12 122.7(5) . .
C9 C10 C15 120.7(5) . .
C11 C10 C9 121.9(4) . .
C11 C10 C15 117.5(4) . .
C11 C12 C13 116.9(5) . .
C11 C12 C16 121.5(5) . .
C13 C12 C16 121.6(5) . .
C19 C18 C23 117.1(4) . .
C19 C18 B1 122.5(4) . .
C23 C18 B1 120.3(4) . .
C21 C20 C19 121.9(5) . .
C22 C21 C20 117.8(4) . .
C22 C21 C25 120.9(5) . .
C20 C21 C25 121.2(5) . .
C9 C14 C17 119.4(4) . .
C13 C14 C9 120.8(4) . .
C13 C14 C17 119.7(4) . .
C9 B1 C18 120.7(4) . .
C1 B1 C9 119.3(4) . .
C1 B1 C18 120.0(4) . .
C45 O6 C42 110.5(5) . .
O6 C42 C43 105.7(5) . .
C44 C43 C42 100.3(5) . .
C43 C44 C45 104.5(6) . .
O6 C45 C44 105.1(5) . .
C33 O4 K1 116.9(3) . .
C33 O4 C37 108.9(4) . .
C37 O4 K1 128.7(3) . .
O4 C33 C34 107.3(5) . .
C33 C34 C36 100.8(6) . .
C33 C34 C35 105.4(7) . .
O4 C37 C36 106.9(6) . .
C35 C37 O4 109.4(8) . .
C37 C36 C34 101.0(6) . .
O5 C38 C39 108.5(7) . .
C41 O5 C38 101.3(8) . .
C39 C40 C41 106.0(9) . .
O5 C41 C40 109.6(9) . .
C40 C39 C38 103.3(9) . .
C37 C35 C34 103.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.816(4) 2
K1 O1 2.816(4) .
K1 O3 2.779(4) 2
K1 O3 2.779(4) .
K1 O2 2.827(4) 2
K1 O2 2.827(4) .
K1 O4 2.706(4) .
K1 O4 2.706(4) 2
O1 C27 1.450(7) .
O1 C32 1.425(7) 2
O3 C31 1.411(7) .
O3 C30 1.416(6) .
O2 C28 1.412(7) .
O2 C29 1.402(7) .
C31 C32 1.524(9) .
C28 C27 1.464(9) .
C30 C29 1.463(9) .
C32 O1 1.425(7) 2
C2 C3 1.392(6) .
C2 C1 1.424(6) .
C6 C8 1.444(6) .
C6 C7 1.394(6) .
C6 C5 1.437(7) .
C8 C8 1.399(8) 2_756
C8 C3 1.428(6) .
C3 C4 1.445(6) .
C7 C1 1.411(7) .
C9 C10 1.427(7) .
C9 C14 1.421(6) .
C9 B1 1.581(7) .
C19 C18 1.408(7) .
C19 C20 1.398(6) .
C19 C24 1.523(6) .
C1 B1 1.547(6) .
C5 C4 1.360(6) 2_756
C11 C10 1.380(7) .
C11 C12 1.397(7) .
C22 C23 1.401(6) .
C22 C21 1.386(7) .
C23 C18 1.425(6) .
C23 C26 1.526(7) .
C4 C5 1.360(6) 2_756
C13 C12 1.397(7) .
C13 C14 1.383(7) .
C10 C15 1.522(7) .
C12 C16 1.504(8) .
C18 B1 1.597(6) .
C20 C21 1.388(7) .
C21 C25 1.505(7) .
C14 C17 1.506(7) .
O6 C42 1.403(7) .
O6 C45 1.398(8) .
C42 C43 1.519(8) .
C43 C44 1.464(10) .
C44 C45 1.514(9) .
O4 C33 1.416(7) .
O4 C37 1.429(7) .
C33 C34 1.471(8) .
C34 C36 1.573(11) .
C34 C35 1.548(17) .
C37 C36 1.439(9) .
C37 C35 1.408(13) .
C38 O5 1.405(9) .
C38 C39 1.516(10) .
O5 C41 1.377(10) .
C40 C41 1.517(13) .
C40 C39 1.370(13) .
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_4
K1 O1 C27 C28 -49.3(6) . .
K1 O3 C31 C32 -47.5(5) . .
K1 O3 C30 C29 47.2(5) . .
K1 O2 C28 C27 -47.5(6) . .
K1 O2 C29 C30 47.9(6) . .
K1 O4 C33 C34 164.0(5) . .
K1 O4 C37 C36 -134.3(8) . .
K1 O4 C37 C35 -173.1(15) . .
O3 C31 C32 O1 65.0(6) . 2
O3 C30 C29 O2 -64.7(6) . .
O2 C28 C27 O1 65.7(7) . .
C31 O3 C30 C29 -176.7(5) . .
C28 O2 C29 C30 -178.1(5) . .
C30 O3 C31 C32 176.9(5) . .
C29 O2 C28 C27 178.8(5) . .
C32 O1 C27 C28 -179.4(5) 2 .
C2 C3 C4 C5 -179.8(4) . 2_756
C2 C1 B1 C9 13.0(6) . .
C2 C1 B1 C18 -165.2(4) . .
C6 C8 C3 C2 -0.4(6) . .
C6 C8 C3 C4 178.6(4) . .
C6 C7 C1 C2 1.2(6) . .
C6 C7 C1 B1 -176.6(4) . .
C8 C6 C7 C1 0.1(7) . .
C8 C6 C5 C4 1.3(6) . 2_756
C8 C8 C3 C2 -179.9(5) 2_756 .
C8 C8 C3 C4 -0.8(7) 2_756 .
C8 C3 C4 C5 1.2(6) . 2_756
C3 C2 C1 C7 -2.2(6) . .
C3 C2 C1 B1 175.7(4) . .
C7 C6 C8 C8 178.9(5) . 2_756
C7 C6 C8 C3 -0.6(6) . .
C7 C6 C5 C4 -179.2(4) . 2_756
C7 C1 B1 C9 -169.3(4) . .
C7 C1 B1 C18 12.5(6) . .
C19 C18 B1 C9 -126.7(5) . .
C19 C18 B1 C1 51.5(6) . .
C19 C20 C21 C22 -1.0(7) . .
C19 C20 C21 C25 -179.2(5) . .
C1 C2 C3 C8 1.8(7) . .
C1 C2 C3 C4 -177.1(4) . .
C5 C6 C8 C8 -1.6(7) . 2_756
C5 C6 C8 C3 178.9(4) . .
C5 C6 C7 C1 -179.4(4) . .
C22 C23 C18 C19 -2.8(7) . .
C22 C23 C18 B1 177.1(4) . .
C23 C22 C21 C20 0.0(7) . .
C23 C22 C21 C25 178.2(5) . .
C23 C18 B1 C9 53.4(6) . .
C23 C18 B1 C1 -128.4(5) . .
C10 C9 C14 C13 -1.5(6) . .
C10 C9 C14 C17 -180.0(4) . .
C10 C9 B1 C1 61.3(6) . .
C10 C9 B1 C18 -120.5(5) . .
C10 C11 C12 C13 -0.5(7) . .
C10 C11 C12 C16 179.3(5) . .
C12 C11 C10 C9 1.3(7) . .
C12 C11 C10 C15 -179.3(4) . .
C12 C13 C14 C9 2.3(7) . .
C12 C13 C14 C17 -179.2(4) . .
C18 C19 C20 C21 0.0(7) . .
C20 C19 C18 C23 1.9(7) . .
C20 C19 C18 B1 -178.0(4) . .
C21 C22 C23 C18 1.9(7) . .
C21 C22 C23 C26 -179.2(5) . .
C24 C19 C18 C23 -174.1(4) . .
C24 C19 C18 B1 6.0(7) . .
C24 C19 C20 C21 176.2(4) . .
C14 C9 C10 C11 -0.3(6) . .
C14 C9 C10 C15 -179.6(4) . .
C14 C9 B1 C1 -118.2(5) . .
C14 C9 B1 C18 60.0(6) . .
C14 C13 C12 C11 -1.3(7) . .
C14 C13 C12 C16 178.9(4) . .
B1 C9 C10 C11 -179.7(4) . .
B1 C9 C10 C15 0.9(6) . .
B1 C9 C14 C13 178.0(4) . .
B1 C9 C14 C17 -0.5(6) . .
C26 C23 C18 C19 178.4(5) . .
C26 C23 C18 B1 -1.7(7) . .
O6 C42 C43 C44 -34.3(6) . .
C42 O6 C45 C44 3.6(9) . .
C42 C43 C44 C45 35.8(7) . .
C43 C44 C45 O6 -26.0(9) . .
C45 O6 C42 C43 19.3(8) . .
O4 C33 C34 C36 -27.9(10) . .
O4 C33 C34 C35 6.3(15) . .
O4 C37 C36 C34 -34.4(11) . .
O4 C37 C35 C34 23(2) . .
C33 O4 C37 C36 18.3(10) . .
C33 O4 C37 C35 -20.5(17) . .
C33 C34 C36 C37 37.7(11) . .
C33 C34 C35 C37 -18(2) . .
C37 O4 C33 C34 7.8(9) . .
C36 C34 C35 C37 68.3(12) . .
C36 C37 C35 C34 -69.2(14) . .
C38 O5 C41 C40 -27.9(15) . .
O5 C38 C39 C40 -28.0(14) . .
C41 C40 C39 C38 9.5(17) . .
C39 C38 O5 C41 34.3(12) . .
C39 C40 C41 O5 11.4(19) . .
C35 C34 C36 C37 -64.1(11) . .
C35 C37 C36 C34 65.6(11) . .
