#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/99/2209932.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209932
loop_
_publ_author_name
'Kotlyar, Sergei A.'
'Shishkina, Svetlana V.'
'Shishkin, Oleg V.'
'Pluzhnik-Gladyr, Sergei M.'
'Kiriyak, Andrey V.'
'Chuprin, Gennady N.'
'Kamalov, Gerbert L.'
_publ_section_title
Bis(μ-18-nitro-2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine)bis[(chlorochromato)potassium]
_journal_coeditor_code           LH2118
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1988
_journal_page_last               m1989
_journal_paper_doi               10.1107/S1600536806026511
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[K (C16 H23 N1 O8)] [Cr Cl O3]'
_chemical_formula_moiety         'C16 H23 N1 O7 + , Cl Cr O3 -'
_chemical_formula_sum            'C16 H23 Cl Cr K N O11'
_chemical_formula_weight         531.91
_chemical_name_systematic
;bis[(18-nitro-2,3,5,6,8,9,11,12,14,15-
decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine)potassium
 chlorochromate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                100.959(9)
_cell_angle_beta                 98.728(9)
_cell_angle_gamma                98.782(9)
_cell_formula_units_Z            2
_cell_length_a                   8.7780(10)
_cell_length_b                   9.5310(10)
_cell_length_c                   13.6780(10)
_cell_measurement_reflns_used    3015
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      3
_cell_volume                     1090.9(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'XP (Siemens, 1998)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Oxford Xcalibur3'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.079
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8636
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       transparent
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0655P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.105
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                2363
_reflns_number_total             3715
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2118.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1090.8(2)
_cod_original_formula_sum        'C16 H23 Cl1 Cr1 K1 N1 O11'
_cod_database_code               2209932
_cod_database_fobs_code          2209932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
K K1 0.63954(11) 0.80020(10) 0.73468(7) 0.0284(2) Uani d . 1
Cr Cr1 0.87776(8) 1.14912(7) 0.76445(5) 0.0299(2) Uani d . 1
Cl Cl1 0.99518(14) 1.16995(13) 0.63648(9) 0.0419(3) Uani d . 1
N N1 0.5977(5) 0.5360(4) 1.1852(3) 0.0320(8) Uani d . 1
O O1 0.7515(3) 0.8150(3) 0.9387(2) 0.0288(7) Uani d . 1
O O2 0.8963(3) 0.6727(3) 0.7816(2) 0.0302(7) Uani d . 1
O O3 0.7404(3) 0.6278(3) 0.5796(2) 0.0331(7) Uani d . 1
O O4 0.5211(3) 0.8019(3) 0.5390(2) 0.0331(7) Uani d . 1
O O5 0.3398(3) 0.8597(3) 0.6927(2) 0.0293(7) Uani d . 1
O O6 0.4710(3) 0.8604(3) 0.8962(2) 0.0268(6) Uani d . 1
O O7 0.4908(4) 0.4894(3) 1.2259(2) 0.0363(7) Uani d . 1
O O8 0.7294(4) 0.5066(3) 1.2004(2) 0.0412(8) Uani d . 1
O O9 0.9391(4) 1.0241(3) 0.8127(2) 0.0405(8) Uani d . 1
O O10 0.9222(3) 1.3011(3) 0.8451(2) 0.0350(7) Uani d . 1
O O11 0.6933(3) 1.1058(3) 0.7239(2) 0.0383(8) Uani d . 1
C C1 0.4956(5) 0.7879(4) 0.9720(3) 0.0261(9) Uani d . 1
C C2 0.3851(5) 0.7465(4) 1.0280(3) 0.0271(9) Uani d . 1
H H2 0.2848 0.7728 1.0168 0.033 Uiso calc R 1
C C3 0.4197(5) 0.6669(4) 1.1002(3) 0.0280(10) Uani d . 1
H H3 0.3439 0.6382 1.1388 0.034 Uiso calc R 1
C C4 0.5642(5) 0.6300(4) 1.1153(3) 0.0242(9) Uani d . 1
C C5 0.6825(5) 0.6762(4) 1.0641(3) 0.0277(10) Uani d . 1
H H5 0.7838 0.6527 1.0779 0.033 Uiso calc R 1
C C6 0.6471(5) 0.7571(4) 0.9929(3) 0.0253(9) Uani d . 1
C C7 0.9091(5) 0.7894(5) 0.9535(3) 0.0321(10) Uani d . 1
H H7B 0.9424 0.7827 1.0247 0.039 Uiso calc R 1
H H7A 0.9804 0.8718 0.9402 0.039 Uiso calc R 1
C C8 0.9204(5) 0.6493(5) 0.8828(3) 0.0326(10) Uani d . 1
H H8B 1.0250 0.6241 0.9003 0.039 Uiso calc R 1
H H8A 0.8396 0.5684 0.8889 0.039 Uiso calc R 1
C C9 0.9010(5) 0.5493(5) 0.7069(3) 0.0357(11) Uani d . 1
H H9B 0.8124 0.4699 0.7043 0.043 Uiso calc R 1
H H9A 1.0003 0.5140 0.7229 0.043 Uiso calc R 1
C C10 0.8895(5) 0.5938(5) 0.6072(4) 0.0421(12) Uani d . 1
H H10B 0.9719 0.6797 0.6125 0.050 Uiso calc R 1
H H10A 0.9061 0.5136 0.5546 0.050 Uiso calc R 1
C C11 0.7231(6) 0.6831(5) 0.4895(3) 0.0389(12) Uani d . 1
H H11B 0.7525 0.6158 0.4340 0.047 Uiso calc R 1
H H11A 0.7931 0.7789 0.5011 0.047 Uiso calc R 1
C C12 0.5578(6) 0.6983(5) 0.4609(3) 0.0376(12) Uani d . 1
H H12B 0.5427 0.7310 0.3962 0.045 Uiso calc R 1
H H12A 0.4873 0.6033 0.4517 0.045 Uiso calc R 1
C C13 0.3624(5) 0.8183(5) 0.5186(3) 0.0390(12) Uani d . 1
H H13B 0.2922 0.7231 0.5092 0.047 Uiso calc R 1
H H13A 0.3419 0.8544 0.4554 0.047 Uiso calc R 1
C C14 0.3309(5) 0.9231(5) 0.6047(3) 0.0351(11) Uani d . 1
H H14B 0.4092 1.0145 0.6192 0.042 Uiso calc R 1
H H14A 0.2253 0.9463 0.5873 0.042 Uiso calc R 1
C C15 0.3098(5) 0.9542(5) 0.7770(3) 0.0317(10) Uani d . 1
H H15B 0.2060 0.9810 0.7601 0.038 Uiso calc R 1
H H15A 0.3905 1.0442 0.7957 0.038 Uiso calc R 1
C C16 0.3126(5) 0.8795(5) 0.8637(3) 0.0285(10) Uani d . 1
H H16B 0.2768 0.9387 0.9204 0.034 Uiso calc R 1
H H16A 0.2412 0.7837 0.8424 0.034 Uiso calc R 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'
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'
Cl Cl 0.1484 0.1585 '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'
Cr Cr 0.3209 0.6236 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 K1 O2 . . 121.00(9)
O4 K1 O3 . . 60.97(9)
O2 K1 O3 . . 61.06(8)
O4 K1 O5 . . 62.31(9)
O2 K1 O5 . . 165.09(9)
O3 K1 O5 . . 117.09(9)
O4 K1 O1 . . 176.09(9)
O2 K1 O1 . . 62.59(8)
O3 K1 O1 . . 122.85(9)
O5 K1 O1 . . 114.68(8)
O4 K1 O6 . . 122.98(9)
O2 K1 O6 . . 114.30(8)
O3 K1 O6 . . 156.13(9)
O5 K1 O6 . . 60.67(8)
O1 K1 O6 . . 54.04(8)
O4 K1 O11 . . 74.94(9)
O2 K1 O11 . . 118.68(9)
O3 K1 O11 . . 112.07(9)
O5 K1 O11 . . 76.11(8)
O1 K1 O11 . . 102.12(9)
O6 K1 O11 . . 90.92(8)
O4 K1 O7 . 2_667 107.94(9)
O2 K1 O7 . 2_667 74.30(8)
O3 K1 O7 . 2_667 82.52(8)
O5 K1 O7 . 2_667 90.82(9)
O1 K1 O7 . 2_667 74.14(8)
O6 K1 O7 . 2_667 73.89(8)
O11 K1 O7 . 2_667 163.63(9)
O4 K1 O9 . . 110.59(9)
O2 K1 O9 . . 68.04(8)
O3 K1 O9 . . 98.04(9)
O5 K1 O9 . . 125.83(9)
O1 K1 O9 . . 68.78(8)
O6 K1 O9 . . 101.40(8)
O11 K1 O9 . . 52.06(8)
O7 K1 O9 2_667 . 135.93(9)
O9 Cr1 O11 . . 110.15(16)
O9 Cr1 O10 . . 110.65(16)
O11 Cr1 O10 . . 111.07(15)
O9 Cr1 Cl1 . . 107.50(12)
O11 Cr1 Cl1 . . 108.87(11)
O10 Cr1 Cl1 . . 108.51(11)
O8 N1 O7 . . 123.2(4)
O8 N1 C4 . . 119.1(4)
O7 N1 C4 . . 117.7(4)
C6 O1 C7 . . 119.5(3)
C6 O1 K1 . . 117.0(2)
C7 O1 K1 . . 110.6(2)
C9 O2 C8 . . 113.7(3)
C9 O2 K1 . . 113.0(2)
C8 O2 K1 . . 113.9(2)
C10 O3 C11 . . 113.7(3)
C10 O3 K1 . . 114.5(2)
C11 O3 K1 . . 111.5(2)
C13 O4 C12 . . 112.0(3)
C13 O4 K1 . . 116.1(2)
C12 O4 K1 . . 117.9(2)
C15 O5 C14 . . 111.6(3)
C15 O5 K1 . . 110.0(2)
C14 O5 K1 . . 107.4(2)
C1 O6 C16 . . 117.3(3)
C1 O6 K1 . . 116.5(2)
C16 O6 K1 . . 114.0(2)
N1 O7 K1 . 2_667 135.6(2)
Cr1 O9 K1 . . 95.90(13)
Cr1 O11 K1 . . 100.39(13)
O6 C1 C2 . . 124.9(4)
O6 C1 C6 . . 115.2(3)
C2 C1 C6 . . 119.9(4)
C1 C2 C3 . . 120.3(4)
C1 C2 H2 . . 119.9
C3 C2 H2 . . 119.9
C4 C3 C2 . . 119.1(4)
C4 C3 H3 . . 120.5
C2 C3 H3 . . 120.5
C3 C4 C5 . . 122.5(4)
C3 C4 N1 . . 119.5(4)
C5 C4 N1 . . 117.9(4)
C6 C5 C4 . . 117.8(4)
C6 C5 H5 . . 121.1
C4 C5 H5 . . 121.1
O1 C6 C5 . . 125.0(4)
O1 C6 C1 . . 114.8(3)
C5 C6 C1 . . 120.2(4)
O1 C7 C8 . . 110.5(3)
O1 C7 H7B . . 109.6
C8 C7 H7B . . 109.6
O1 C7 H7A . . 109.6
C8 C7 H7A . . 109.6
H7B C7 H7A . . 108.1
O2 C8 C7 . . 107.5(3)
O2 C8 H8B . . 110.2
C7 C8 H8B . . 110.2
O2 C8 H8A . . 110.2
C7 C8 H8A . . 110.2
H8B C8 H8A . . 108.5
O2 C9 C10 . . 107.6(3)
O2 C9 H9B . . 110.2
C10 C9 H9B . . 110.2
O2 C9 H9A . . 110.2
C10 C9 H9A . . 110.2
H9B C9 H9A . . 108.5
O3 C10 C9 . . 109.7(3)
O3 C10 H10B . . 109.7
C9 C10 H10B . . 109.7
O3 C10 H10A . . 109.7
C9 C10 H10A . . 109.7
H10B C10 H10A . . 108.2
O3 C11 C12 . . 109.1(3)
O3 C11 H11B . . 109.9
C12 C11 H11B . . 109.9
O3 C11 H11A . . 109.9
C12 C11 H11A . . 109.9
H11B C11 H11A . . 108.3
O4 C12 C11 . . 108.8(4)
O4 C12 H12B . . 109.9
C11 C12 H12B . . 109.9
O4 C12 H12A . . 109.9
C11 C12 H12A . . 109.9
H12B C12 H12A . . 108.3
O4 C13 C14 . . 109.1(3)
O4 C13 H13B . . 109.9
C14 C13 H13B . . 109.9
O4 C13 H13A . . 109.9
C14 C13 H13A . . 109.9
H13B C13 H13A . . 108.3
O5 C14 C13 . . 109.0(3)
O5 C14 H14B . . 109.9
C13 C14 H14B . . 109.9
O5 C14 H14A . . 109.9
C13 C14 H14A . . 109.9
H14B C14 H14A . . 108.3
O5 C15 C16 . . 109.0(3)
O5 C15 H15B . . 109.9
C16 C15 H15B . . 109.9
O5 C15 H15A . . 109.9
C16 C15 H15A . . 109.9
H15B C15 H15A . . 108.3
O6 C16 C15 . . 108.7(3)
O6 C16 H16B . . 109.9
C15 C16 H16B . . 109.9
O6 C16 H16A . . 109.9
C15 C16 H16A . . 109.9
H16B C16 H16A . . 108.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O4 . 2.725(3) yes
K1 O2 . 2.768(3) yes
K1 O3 . 2.769(3) yes
K1 O5 . 2.773(3) yes
K1 O1 . 2.784(3) yes
K1 O6 . 2.858(3) yes
K1 O11 . 2.914(3) yes
K1 O7 2_667 3.001(3) yes
K1 O9 . 3.029(3) yes
Cr1 O9 . 1.591(3) ?
Cr1 O11 . 1.593(3) ?
Cr1 O10 . 1.599(3) ?
Cr1 Cl1 . 2.1871(13) ?
N1 O8 . 1.228(4) ?
N1 O7 . 1.230(4) ?
N1 C4 . 1.458(5) ?
O1 C6 . 1.378(5) ?
O1 C7 . 1.432(5) ?
O2 C9 . 1.415(5) ?
O2 C8 . 1.433(5) ?
O3 C10 . 1.410(5) ?
O3 C11 . 1.427(5) ?
O4 C13 . 1.416(5) ?
O4 C12 . 1.421(5) ?
O5 C15 . 1.407(5) ?
O5 C14 . 1.443(5) ?
O6 C1 . 1.359(5) ?
O6 C16 . 1.444(5) ?
O7 K1 2_667 3.001(3) ?
C1 C2 . 1.381(5) ?
C1 C6 . 1.404(6) ?
C2 C3 . 1.381(6) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.363(6) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.400(6) ?
C5 C6 . 1.381(5) ?
C5 H5 . 0.9500 ?
C7 C8 . 1.518(6) ?
C7 H7B . 0.9900 ?
C7 H7A . 0.9900 ?
C8 H8B . 0.9900 ?
C8 H8A . 0.9900 ?
C9 C10 . 1.497(6) ?
C9 H9B . 0.9900 ?
C9 H9A . 0.9900 ?
C10 H10B . 0.9900 ?
C10 H10A . 0.9900 ?
C11 C12 . 1.481(6) ?
C11 H11B . 0.9900 ?
C11 H11A . 0.9900 ?
C12 H12B . 0.9900 ?
C12 H12A . 0.9900 ?
C13 C14 . 1.483(6) ?
C13 H13B . 0.9900 ?
C13 H13A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 H14A . 0.9900 ?
C15 C16 . 1.494(6) ?
C15 H15B . 0.9900 ?
C15 H15A . 0.9900 ?
C16 H16B . 0.9900 ?
C16 H16A . 0.9900 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 K1 O1 C6 . . -122.5(3) ?
O3 K1 O1 C6 . . -112.1(2) ?
O5 K1 O1 C6 . . 41.2(3) ?
O6 K1 O1 C6 . . 39.1(2) ?
O11 K1 O1 C6 . . 121.3(2) ?
O7 K1 O1 C6 2_667 . -42.3(2) ?
O9 K1 O1 C6 . . 162.0(3) ?
O2 K1 O1 C7 . . 19.0(2) ?
O3 K1 O1 C7 . . 29.4(3) ?
O5 K1 O1 C7 . . -177.3(2) ?
O6 K1 O1 C7 . . -179.4(3) ?
O11 K1 O1 C7 . . -97.2(2) ?
O7 K1 O1 C7 2_667 . 99.2(2) ?
O9 K1 O1 C7 . . -56.5(2) ?
O4 K1 O2 C9 . . -33.9(3) ?
O3 K1 O2 C9 . . -22.2(2) ?
O5 K1 O2 C9 . . 64.7(4) ?
O1 K1 O2 C9 . . 147.9(3) ?
O6 K1 O2 C9 . . 131.6(2) ?
O11 K1 O2 C9 . . -122.9(2) ?
O7 K1 O2 C9 2_667 . 67.9(2) ?
O9 K1 O2 C9 . . -135.4(3) ?
O4 K1 O2 C8 . . -165.6(2) ?
O3 K1 O2 C8 . . -153.9(3) ?
O5 K1 O2 C8 . . -67.0(4) ?
O1 K1 O2 C8 . . 16.2(2) ?
O6 K1 O2 C8 . . -0.1(3) ?
O11 K1 O2 C8 . . 105.3(2) ?
O7 K1 O2 C8 2_667 . -63.8(2) ?
O9 K1 O2 C8 . . 92.8(2) ?
O4 K1 O3 C10 . . 155.5(3) ?
O2 K1 O3 C10 . . -13.0(3) ?
O5 K1 O3 C10 . . -176.2(3) ?
O1 K1 O3 C10 . . -23.5(3) ?
O6 K1 O3 C10 . . -98.0(3) ?
O11 K1 O3 C10 . . 98.5(3) ?
O7 K1 O3 C10 2_667 . -89.2(3) ?
O9 K1 O3 C10 . . 46.3(3) ?
O4 K1 O3 C11 . . 24.6(3) ?
O2 K1 O3 C11 . . -143.9(3) ?
O5 K1 O3 C11 . . 52.9(3) ?
O1 K1 O3 C11 . . -154.4(3) ?
O6 K1 O3 C11 . . 131.1(3) ?
O11 K1 O3 C11 . . -32.3(3) ?
O7 K1 O3 C11 2_667 . 140.0(3) ?
O9 K1 O3 C11 . . -84.5(3) ?
O2 K1 O4 C13 . . 157.3(2) ?
O3 K1 O4 C13 . . 145.5(3) ?
O5 K1 O4 C13 . . -6.0(2) ?
O6 K1 O4 C13 . . -6.9(3) ?
O11 K1 O4 C13 . . -88.0(3) ?
O7 K1 O4 C13 2_667 . 75.2(3) ?
O9 K1 O4 C13 . . -126.6(3) ?
O2 K1 O4 C12 . . 20.2(3) ?
O3 K1 O4 C12 . . 8.5(3) ?
O5 K1 O4 C12 . . -143.1(3) ?
O6 K1 O4 C12 . . -144.0(3) ?
O11 K1 O4 C12 . . 134.9(3) ?
O7 K1 O4 C12 2_667 . -61.9(3) ?
O9 K1 O4 C12 . . 96.3(3) ?
O4 K1 O5 C15 . . -149.0(3) ?
O2 K1 O5 C15 . . 104.1(4) ?
O3 K1 O5 C15 . . -176.9(2) ?
O1 K1 O5 C15 . . 28.2(2) ?
O6 K1 O5 C15 . . 30.1(2) ?
O11 K1 O5 C15 . . -69.0(2) ?
O7 K1 O5 C15 2_667 . 101.1(2) ?
O9 K1 O5 C15 . . -52.6(3) ?
O4 K1 O5 C14 . . -27.3(2) ?
O2 K1 O5 C14 . . -134.2(4) ?
O3 K1 O5 C14 . . -55.2(3) ?
O1 K1 O5 C14 . . 149.9(2) ?
O6 K1 O5 C14 . . 151.8(3) ?
O11 K1 O5 C14 . . 52.7(2) ?
O7 K1 O5 C14 2_667 . -137.2(2) ?
O9 K1 O5 C14 . . 69.1(3) ?
O4 K1 O6 C1 . . 146.7(2) ?
O2 K1 O6 C1 . . -18.5(3) ?
O3 K1 O6 C1 . . 54.6(3) ?
O5 K1 O6 C1 . . 145.8(3) ?
O1 K1 O6 C1 . . -36.4(2) ?
O11 K1 O6 C1 . . -140.7(3) ?
O7 K1 O6 C1 2_667 . 45.5(2) ?
O9 K1 O6 C1 . . -89.3(3) ?
O4 K1 O6 C16 . . 5.0(3) ?
O2 K1 O6 C16 . . -160.1(2) ?
O3 K1 O6 C16 . . -87.1(3) ?
O5 K1 O6 C16 . . 4.1(2) ?
O1 K1 O6 C16 . . -178.0(3) ?
O11 K1 O6 C16 . . 77.6(2) ?
O7 K1 O6 C16 2_667 . -96.2(2) ?
O9 K1 O6 C16 . . 129.0(2) ?
O8 N1 O7 K1 . 2_667 -45.1(6) ?
C4 N1 O7 K1 . 2_667 134.6(3) ?
O11 Cr1 O9 K1 . . 11.39(16) ?
O10 Cr1 O9 K1 . . 134.58(13) ?
Cl1 Cr1 O9 K1 . . -107.10(8) ?
O4 K1 O9 Cr1 . . 42.46(15) ?
O2 K1 O9 Cr1 . . 158.67(15) ?
O3 K1 O9 Cr1 . . 104.39(13) ?
O5 K1 O9 Cr1 . . -27.61(18) ?
O1 K1 O9 Cr1 . . -133.41(15) ?
O6 K1 O9 Cr1 . . -89.53(13) ?
O11 K1 O9 Cr1 . . -7.38(11) ?
O7 K1 O9 Cr1 2_667 . -168.08(11) ?
O9 Cr1 O11 K1 . . -11.98(17) ?
O10 Cr1 O11 K1 . . -134.92(12) ?
Cl1 Cr1 O11 K1 . . 105.66(9) ?
O4 K1 O11 Cr1 . . -124.74(14) ?
O2 K1 O11 Cr1 . . -7.31(17) ?
O3 K1 O11 Cr1 . . -75.38(15) ?
O5 K1 O11 Cr1 . . 170.67(15) ?
O1 K1 O11 Cr1 . . 57.91(14) ?
O6 K1 O11 Cr1 . . 111.24(13) ?
O7 K1 O11 Cr1 2_667 . 132.8(3) ?
O9 K1 O11 Cr1 . . 7.46(11) ?
C16 O6 C1 C2 . . -8.0(6) ?
K1 O6 C1 C2 . . -148.4(3) ?
C16 O6 C1 C6 . . 172.8(3) ?
K1 O6 C1 C6 . . 32.4(4) ?
O6 C1 C2 C3 . . 176.9(4) ?
C6 C1 C2 C3 . . -4.0(6) ?
C1 C2 C3 C4 . . 0.0(6) ?
C2 C3 C4 C5 . . 3.4(6) ?
C2 C3 C4 N1 . . -174.9(4) ?
O8 N1 C4 C3 . . -178.1(4) ?
O7 N1 C4 C3 . . 2.2(5) ?
O8 N1 C4 C5 . . 3.5(5) ?
O7 N1 C4 C5 . . -176.2(3) ?
C3 C4 C5 C6 . . -2.7(6) ?
N1 C4 C5 C6 . . 175.7(3) ?
C7 O1 C6 C5 . . 1.5(6) ?
K1 O1 C6 C5 . . 139.4(3) ?
C7 O1 C6 C1 . . -179.5(3) ?
K1 O1 C6 C1 . . -41.6(4) ?
C4 C5 C6 O1 . . 177.5(4) ?
C4 C5 C6 C1 . . -1.4(6) ?
O6 C1 C6 O1 . . 4.9(5) yes
C2 C1 C6 O1 . . -174.3(3) ?
O6 C1 C6 C5 . . -176.1(3) ?
C2 C1 C6 C5 . . 4.7(6) ?
C6 O1 C7 C8 . . 88.2(4) ?
K1 O1 C7 C8 . . -52.2(4) ?
C9 O2 C8 C7 . . -178.9(3) ?
K1 O2 C8 C7 . . -47.5(4) ?
O1 C7 C8 O2 . . 68.5(4) yes
C8 O2 C9 C10 . . -174.7(3) ?
K1 O2 C9 C10 . . 53.5(4) ?
C11 O3 C10 C9 . . 175.1(4) ?
K1 O3 C10 C9 . . 45.3(4) ?
O2 C9 C10 O3 . . -66.6(5) yes
C10 O3 C11 C12 . . 173.3(4) ?
K1 O3 C11 C12 . . -55.4(4) ?
C13 O4 C12 C11 . . -177.8(3) ?
K1 O4 C12 C11 . . -39.1(4) ?
O3 C11 C12 O4 . . 63.0(4) yes
C12 O4 C13 C14 . . 177.8(3) ?
K1 O4 C13 C14 . . 38.3(4) ?
C15 O5 C14 C13 . . -179.6(4) ?
K1 O5 C14 C13 . . 59.7(4) ?
O4 C13 C14 O5 . . -67.5(4) yes
C14 O5 C15 C16 . . 177.1(3) ?
K1 O5 C15 C16 . . -63.7(3) ?
C1 O6 C16 C15 . . -177.1(3) ?
K1 O6 C16 C15 . . -35.7(4) ?
O5 C15 C16 O6 . . 67.7(4) yes
