#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/39/2203944.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_2203944
loop_
_publ_author_name
'Kotlyar, Sergey A.'
'Zubatyuk, Roman I.'
'Shishkin, Oleg V.'
'Chuprin, Gennady N.'
'Kiriyak, Andrey V.'
'Kamalov, Gerbert L.'
_publ_section_title
;
 Bis(cis-cyclohexano-12-crown-4)potassium chlorochromate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m907
_journal_page_last               m909
_journal_paper_doi               10.1107/S1600536804012966
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[K (C24 H44 O8)] [Cr Cl O3]'
_chemical_formula_moiety         'C24 H44 O8 K +, Cr O3 Cl -'
_chemical_formula_sum            'C24 H44 Cl Cr K O11'
_chemical_formula_weight         635.14
_chemical_name_common
;
bis(cis-cyclohexano-12-crown-4)-potassium chlorochromate
;
_chemical_name_systematic
;
 bis(cis-dodecahydro-1,4,7,10-benzotetraoxacyclododecin)-
  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           SHELXL-97
_cell_angle_alpha                94.58(2)
_cell_angle_beta                 101.00(2)
_cell_angle_gamma                95.88(3)
_cell_formula_units_Z            4
_cell_length_a                   10.244(3)
_cell_length_b                   15.246(5)
_cell_length_c                   20.302(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     3080.1(17)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       'θ--2θ 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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11441
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow--orange'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.725
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0997P)²+0.8411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                6314
_reflns_number_total             10794
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su6110.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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_torsion_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3080.3(16)
_cod_database_code               2203944
_cod_database_fobs_code          2203944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Cr1 -0.06425(8) 0.49548(5) 0.78801(4) 0.0599(2) Uani d . 1 Cr
Cr2 0.06640(9) 0.04954(6) 0.20266(4) 0.0727(3) Uani d . 1 Cr
Cl1 0.13191(15) 0.55861(10) 0.78100(7) 0.0820(4) Uani d . 1 Cl
Cl2 -0.1225(2) -0.00036(19) 0.22191(9) 0.1523(10) Uani d . 1 Cl
K1 0.07340(9) 0.25505(6) 0.51433(4) 0.0486(2) Uani d . 1 K
K2 0.48755(9) 0.23586(6) 0.97378(5) 0.0531(3) Uani d . 1 K
O1CR -0.1696(4) 0.5211(3) 0.7258(2) 0.0928(12) Uani d . 1 O
O2CR -0.0606(4) 0.3917(2) 0.7804(2) 0.0924(12) Uani d . 1 O
O3CR -0.0993(5) 0.5294(3) 0.8614(2) 0.1040(14) Uani d . 1 O
O4CR 0.1802(6) 0.0249(5) 0.2584(3) 0.178(3) Uani d . 1 O
O5CR 0.0759(5) 0.0191(3) 0.1276(2) 0.1181(17) Uani d . 1 O
O6CR 0.0783(9) 0.1533(3) 0.2148(3) 0.192(3) Uani d . 1 O
O1A 0.1296(3) 0.09616(16) 0.45747(13) 0.0463(7) Uani d . 1 O
O2A -0.1343(3) 0.14664(19) 0.42242(14) 0.0555(7) Uani d . 1 O
O3A -0.0126(3) 0.30776(19) 0.39136(15) 0.0612(8) Uani d . 1 O
O4A 0.2522(3) 0.25656(17) 0.42846(13) 0.0487(7) Uani d . 1 O
O1B 0.1208(3) 0.42541(18) 0.57787(14) 0.0524(7) Uani d . 1 O
O2B -0.1404(3) 0.3268(2) 0.55353(14) 0.0565(7) Uani d . 1 O
O3B -0.0151(3) 0.19213(18) 0.62006(14) 0.0523(7) Uani d . 1 O
O4B 0.2419(3) 0.29282(18) 0.64462(13) 0.0495(7) Uani d . 1 O
O1C 0.6181(3) 0.24738(17) 0.86370(15) 0.0578(8) Uani d . 1 O
O2C 0.7256(4) 0.3408(2) 0.99198(19) 0.0769(10) Uani d . 1 O
O3C 0.7105(4) 0.1845(2) 1.05674(17) 0.0787(10) Uani d . 1 O
O4C 0.6086(3) 0.09267(18) 0.92784(14) 0.0522(7) Uani d . 1 O
O1D 0.4298(3) 0.33717(17) 1.08686(14) 0.0578(8) Uani d . 1 O
O2D 0.3646(4) 0.3904(2) 0.95494(16) 0.0699(9) Uani d . 1 O
O3D 0.2251(3) 0.2230(2) 0.90543(16) 0.0701(9) Uani d . 1 O
O4D 0.2909(3) 0.17329(17) 1.03797(14) 0.0520(7) Uani d . 1 O
C1A 0.2908(4) 0.1764(3) 0.4010(2) 0.0490(10) Uani d . 1 C
H1AA 0.2363 0.1591 0.3557 0.059 Uiso calc R 1 H
C2A 0.2644(4) 0.1056(3) 0.4467(2) 0.0478(10) Uani d . 1 C
H2AA 0.2807 0.0489 0.4254 0.057 Uiso calc R 1 H
C3A 0.0333(5) 0.0513(3) 0.4024(2) 0.0578(12) Uani d . 1 C
H3AA 0.0473 -0.0106 0.3964 0.069 Uiso calc R 1 H
H3AB 0.0414 0.0777 0.3613 0.069 Uiso calc R 1 H
C4A -0.1029(5) 0.0587(3) 0.4175(3) 0.0655(13) Uani d . 1 C
H4AA -0.1694 0.0236 0.3822 0.079 Uiso calc R 1 H
H4AB -0.1080 0.0340 0.4597 0.079 Uiso calc R 1 H
C5A -0.1775(5) 0.1785(3) 0.3591(2) 0.0688(13) Uani d . 1 C
H5AA -0.2727 0.1606 0.3431 0.083 Uiso calc R 1 H
H5AB -0.1301 0.1540 0.3262 0.083 Uiso calc R 1 H
C6A -0.1497(5) 0.2772(3) 0.3674(3) 0.0746(14) Uani d . 1 C
H6AA -0.1795 0.2996 0.3244 0.089 Uiso calc R 1 H
H6AB -0.2009 0.3009 0.3988 0.089 Uiso calc R 1 H
C7A 0.0715(5) 0.2971(3) 0.3440(2) 0.0672(13) Uani d . 1 C
H7AA 0.0519 0.3366 0.3091 0.081 Uiso calc R 1 H
H7AB 0.0558 0.2366 0.3227 0.081 Uiso calc R 1 H
C8A 0.2135(5) 0.3179(3) 0.3798(2) 0.0664(13) Uani d . 1 C
H8AA 0.2710 0.3166 0.3471 0.080 Uiso calc R 1 H
H8AB 0.2267 0.3774 0.4028 0.080 Uiso calc R 1 H
C9A 0.3549(4) 0.1225(3) 0.5151(2) 0.0599(12) Uani d . 1 C
H9AA 0.3392 0.0730 0.5409 0.072 Uiso calc R 1 H
H9AB 0.3341 0.1753 0.5390 0.072 Uiso calc R 1 H
C10A 0.5026(5) 0.1347(4) 0.5096(3) 0.0777(15) Uani d . 1 C
H10A 0.5583 0.1494 0.5542 0.093 Uiso calc R 1 H
H10B 0.5264 0.0797 0.4903 0.093 Uiso calc R 1 H
C11A 0.5279(5) 0.2068(4) 0.4663(3) 0.0770(15) Uani d . 1 C
H11A 0.6209 0.2118 0.4618 0.092 Uiso calc R 1 H
H11B 0.5120 0.2627 0.4878 0.092 Uiso calc R 1 H
C12A 0.4380(5) 0.1885(4) 0.3969(2) 0.0692(13) Uani d . 1 C
H12A 0.4598 0.1354 0.3738 0.083 Uiso calc R 1 H
H12B 0.4545 0.2374 0.3707 0.083 Uiso calc R 1 H
C1B 0.2673(4) 0.3817(3) 0.6765(2) 0.0520(10) Uani d . 1 C
H1BA 0.2031 0.3905 0.7058 0.062 Uiso calc R 1 H
C2B 0.2490(4) 0.4439(3) 0.6221(2) 0.0536(11) Uani d . 1 C
H2BA 0.2573 0.5045 0.6438 0.064 Uiso calc R 1 H
C3B 0.0131(4) 0.4562(3) 0.6053(2) 0.0582(12) Uani d . 1 C
H3BA 0.0232 0.5205 0.6102 0.070 Uiso calc R 1 H
H3BB 0.0146 0.4359 0.6495 0.070 Uiso calc R 1 H
C4B -0.1154(5) 0.4218(3) 0.5599(3) 0.0667(13) Uani d . 1 C
H4BA -0.1875 0.4464 0.5769 0.080 Uiso calc R 1 H
H4BB -0.1150 0.4414 0.5156 0.080 Uiso calc R 1 H
C5B -0.1876(4) 0.2912(3) 0.6082(2) 0.0604(12) Uani d . 1 C
H5BA -0.2836 0.2921 0.6022 0.072 Uiso calc R 1 H
H5BB -0.1450 0.3263 0.6502 0.072 Uiso calc R 1 H
C6B -0.1548(4) 0.1985(3) 0.6101(2) 0.0608(12) Uani d . 1 C
H6BA -0.1899 0.1726 0.6462 0.073 Uiso calc R 1 H
H6BB -0.1991 0.1642 0.5680 0.073 Uiso calc R 1 H
C7B 0.0570(5) 0.2200(3) 0.6868(2) 0.0630(12) Uani d . 1 C
H7BA 0.0356 0.1772 0.7172 0.076 Uiso calc R 1 H
H7BB 0.0329 0.2768 0.7024 0.076 Uiso calc R 1 H
C8B 0.2011(5) 0.2275(3) 0.6857(2) 0.0627(12) Uani d . 1 C
H8BA 0.2517 0.2422 0.7314 0.075 Uiso calc R 1 H
H8BB 0.2228 0.1704 0.6691 0.075 Uiso calc R 1 H
C9B 0.3523(5) 0.4400(3) 0.5783(3) 0.0665(13) Uani d . 1 C
H9BA 0.3403 0.4838 0.5462 0.080 Uiso calc R 1 H
H9BB 0.3406 0.3820 0.5532 0.080 Uiso calc R 1 H
C10B 0.4936(5) 0.4581(4) 0.6219(3) 0.0889(18) Uani d . 1 C
H10C 0.5589 0.4517 0.5935 0.107 Uiso calc R 1 H
H10D 0.5083 0.5185 0.6431 0.107 Uiso calc R 1 H
C11B 0.5129(5) 0.3956(4) 0.6750(3) 0.0811(16) Uani d . 1 C
H11C 0.6018 0.4102 0.7030 0.097 Uiso calc R 1 H
H11D 0.5065 0.3356 0.6538 0.097 Uiso calc R 1 H
C12B 0.4101(5) 0.4002(4) 0.7186(3) 0.0731(14) Uani d . 1 C
H12C 0.4223 0.4586 0.7433 0.088 Uiso calc R 1 H
H12D 0.4230 0.3570 0.7512 0.088 Uiso calc R 1 H
C1C 0.6130(5) 0.0899(3) 0.8583(2) 0.0498(10) Uani d . 1 C
H1CA 0.6622 0.0409 0.8470 0.060 Uiso calc R 1 H
C2C 0.6854(5) 0.1759(3) 0.8415(2) 0.0561(11) Uani d . 1 C
H2CA 0.7783 0.1837 0.8665 0.067 Uiso calc R 1 H
C3C 0.6962(6) 0.3315(3) 0.8738(3) 0.0843(17) Uani d . 1 C
H3CA 0.6373 0.3775 0.8732 0.101 Uiso calc R 1 H
H3CB 0.7434 0.3376 0.8370 0.101 Uiso calc R 1 H
C4C 0.7945(6) 0.3440(4) 0.9385(4) 0.0938(19) Uani d . 1 C
H4CA 0.8530 0.2977 0.9400 0.113 Uiso calc R 1 H
H4CB 0.8492 0.4007 0.9426 0.113 Uiso calc R 1 H
C5C 0.8015(8) 0.3338(5) 1.0566(4) 0.118(2) Uani d . 1 C
H5CA 0.7534 0.3549 1.0904 0.142 Uiso calc R 1 H
H5CB 0.8857 0.3718 1.0629 0.142 Uiso calc R 1 H
C6C 0.8297(7) 0.2422(5) 1.0676(4) 0.114(2) Uani d . 1 C
H6CA 0.8854 0.2226 1.0370 0.136 Uiso calc R 1 H
H6CB 0.8784 0.2410 1.1134 0.136 Uiso calc R 1 H
C7C 0.7213(7) 0.0936(4) 1.0413(3) 0.0887(18) Uani d . 1 C
H7CA 0.6448 0.0581 1.0513 0.106 Uiso calc R 1 H
H7CB 0.8014 0.0781 1.0697 0.106 Uiso calc R 1 H
C8C 0.7277(6) 0.0721(3) 0.9692(2) 0.0735(15) Uani d . 1 C
H8CA 0.8051 0.1063 0.9588 0.088 Uiso calc R 1 H
H8CB 0.7364 0.0097 0.9607 0.088 Uiso calc R 1 H
C9C 0.6847(6) 0.1727(3) 0.7666(3) 0.0775(16) Uani d . 1 C
H9CA 0.7235 0.2295 0.7565 0.093 Uiso calc R 1 H
H9CB 0.7393 0.1281 0.7543 0.093 Uiso calc R 1 H
C10C 0.5438(7) 0.1510(4) 0.7253(3) 0.0874(18) Uani d . 1 C
H10E 0.5472 0.1450 0.6777 0.105 Uiso calc R 1 H
H10F 0.4924 0.1994 0.7333 0.105 Uiso calc R 1 H
C11C 0.4747(7) 0.0660(4) 0.7431(3) 0.0863(17) Uani d . 1 C
H11E 0.5210 0.0166 0.7310 0.104 Uiso calc R 1 H
H11F 0.3834 0.0556 0.7175 0.104 Uiso calc R 1 H
C12C 0.4738(5) 0.0717(3) 0.8182(2) 0.0592(12) Uani d . 1 C
H12E 0.4224 0.1186 0.8297 0.071 Uiso calc R 1 H
H12F 0.4313 0.0163 0.8289 0.071 Uiso calc R 1 H
C1D 0.3184(5) 0.2033(3) 1.1085(2) 0.0532(11) Uani d . 1 C
H1DA 0.2445 0.1779 1.1281 0.064 Uiso calc R 1 H
C2D 0.3303(5) 0.3028(3) 1.1215(2) 0.0588(12) Uani d . 1 C
H2DA 0.2445 0.3235 1.1035 0.071 Uiso calc R 1 H
C3D 0.4235(8) 0.4264(3) 1.0724(3) 0.094(2) Uani d . 1 C
H3DA 0.5107 0.4519 1.0663 0.113 Uiso calc R 1 H
H3DB 0.4012 0.4605 1.1103 0.113 Uiso calc R 1 H
C4D 0.3217(8) 0.4325(3) 1.0105(3) 0.095(2) Uani d . 1 C
H4DA 0.2353 0.4034 1.0146 0.114 Uiso calc R 1 H
H4DB 0.3128 0.4941 1.0039 0.114 Uiso calc R 1 H
C5D 0.2642(7) 0.3753(4) 0.8942(3) 0.097(2) Uani d . 1 C
H5DA 0.3071 0.3638 0.8563 0.117 Uiso calc R 1 H
H5DB 0.2211 0.4286 0.8878 0.117 Uiso calc R 1 H
C6D 0.1604(6) 0.3000(4) 0.8946(3) 0.0940(19) Uani d . 1 C
H6DA 0.1117 0.3124 0.9301 0.113 Uiso calc R 1 H
H6DB 0.0971 0.2911 0.8518 0.113 Uiso calc R 1 H
C7D 0.1490(5) 0.1551(4) 0.9299(3) 0.0754(15) Uani d . 1 C
H7DA 0.1817 0.0990 0.9202 0.091 Uiso calc R 1 H
H7DB 0.0562 0.1509 0.9067 0.091 Uiso calc R 1 H
C8D 0.1564(5) 0.1717(3) 1.0047(3) 0.0678(13) Uani d . 1 C
H8DA 0.1244 0.2279 1.0151 0.081 Uiso calc R 1 H
H8DB 0.1004 0.1252 1.0196 0.081 Uiso calc R 1 H
C9D 0.3700(7) 0.3303(4) 1.1972(3) 0.0912(19) Uani d . 1 C
H9DA 0.3824 0.3945 1.2052 0.109 Uiso calc R 1 H
H9DB 0.2983 0.3084 1.2189 0.109 Uiso calc R 1 H
C10D 0.4979(8) 0.2948(4) 1.2284(3) 0.100(2) Uani d . 1 C
H10G 0.5716 0.3205 1.2096 0.120 Uiso calc R 1 H
H10H 0.5183 0.3114 1.2767 0.120 Uiso calc R 1 H
C11D 0.4829(7) 0.1952(4) 1.2146(3) 0.099(2) Uani d . 1 C
H11G 0.4150 0.1694 1.2371 0.119 Uiso calc R 1 H
H11H 0.5669 0.1736 1.2327 0.119 Uiso calc R 1 H
C12D 0.4434(5) 0.1668(3) 1.1398(2) 0.0690(14) Uani d . 1 C
H12G 0.5158 0.1872 1.1180 0.083 Uiso calc R 1 H
H12H 0.4291 0.1026 1.1325 0.083 Uiso calc R 1 H
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'
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
_geom_angle_publ_flag
O2CR Cr1 O1CR 108.9(2) n
O2CR Cr1 O3CR 111.3(2) n
O1CR Cr1 O3CR 112.1(2) n
O2CR Cr1 Cl1 107.77(17) n
O1CR Cr1 Cl1 107.25(15) n
O3CR Cr1 Cl1 109.43(16) n
O4CR Cr2 O6CR 103.5(4) n
O4CR Cr2 O5CR 115.5(3) n
O6CR Cr2 O5CR 110.7(3) n
O4CR Cr2 Cl2 109.4(3) n
O6CR Cr2 Cl2 107.0(3) n
O5CR Cr2 Cl2 110.26(17) n
O3B K1 O3A 142.26(10) n
O3B K1 O4A 150.04(9) n
O3A K1 O4A 63.65(9) n
O3B K1 O1B 91.52(9) n
O3A K1 O1B 93.72(9) n
O4A K1 O1B 103.04(9) n
O3B K1 O1A 97.37(9) n
O3A K1 O1A 91.28(9) n
O4A K1 O1A 60.73(8) n
O1B K1 O1A 158.31(9) n
O3B K1 O2B 62.46(9) n
O3A K1 O2B 87.25(10) n
O4A K1 O2B 147.46(9) n
O1B K1 O2B 62.53(9) n
O1A K1 O2B 138.89(9) n
O3B K1 O2A 91.23(9) n
O3A K1 O2A 61.08(9) n
O4A K1 O2A 94.77(9) n
O1B K1 O2A 138.29(9) n
O1A K1 O2A 61.54(9) n
O2B K1 O2A 82.31(9) n
O3B K1 O4B 61.69(9) n
O3A K1 O4B 148.28(9) n
O4A K1 O4B 103.41(9) n
O1B K1 O4B 59.58(9) n
O1A K1 O4B 107.80(9) n
O2B K1 O4B 93.89(9) n
O2A K1 O4B 150.49(9) n
O2C K2 O4D 143.65(11) n
O2C K2 O3D 141.45(12) n
O4D K2 O3D 62.00(10) n
O2C K2 O3C 61.48(12) n
O4D K2 O3C 99.89(11) n
O3D K2 O3C 157.04(12) n
O2C K2 O4C 89.57(10) n
O4D K2 O4C 108.83(9) n
O3D K2 O4C 109.62(10) n
O3C K2 O4C 60.68(9) n
O2C K2 O2D 86.82(11) n
O4D K2 O2D 89.66(10) n
O3D K2 O2D 60.54(11) n
O3C K2 O2D 137.78(11) n
O4C K2 O2D 152.39(9) n
O2C K2 O1C 61.38(11) n
O4D K2 O1C 154.88(10) n
O3D K2 O1C 99.32(10) n
O3C K2 O1C 92.91(11) n
O4C K2 O1C 59.38(8) n
O2D K2 O1C 95.29(9) n
O2C K2 O1D 88.36(10) n
O4D K2 O1D 59.03(8) n
O3D K2 O1D 91.86(10) n
O3C K2 O1D 89.84(10) n
O4C K2 O1D 147.07(9) n
O2D K2 O1D 60.22(9) n
O1C K2 O1D 143.14(9) n
C3A O1A C2A 114.8(3) n
C3A O1A K1 117.4(2) n
C2A O1A K1 109.6(2) n
C4A O2A C5A 113.8(4) n
C4A O2A K1 109.6(2) n
C5A O2A K1 116.5(3) n
C6A O3A C7A 115.7(4) n
C6A O3A K1 110.5(3) n
C7A O3A K1 116.4(3) n
C1A O4A C8A 114.6(3) n
C1A O4A K1 121.5(2) n
C8A O4A K1 107.4(2) n
C2B O1B C3B 114.4(3) n
C2B O1B K1 113.0(2) n
C3B O1B K1 115.9(2) n
C5B O2B C4B 114.6(3) n
C5B O2B K1 116.6(2) n
C4B O2B K1 109.6(2) n
C6B O3B C7B 114.6(3) n
C6B O3B K1 107.6(2) n
C7B O3B K1 119.8(2) n
C8B O4B C1B 115.0(3) n
C8B O4B K1 107.4(2) n
C1B O4B K1 119.8(2) n
C3C O1C C2C 114.2(4) n
C3C O1C K2 106.8(3) n
C2C O1C K2 121.1(2) n
C4C O2C C5C 117.2(5) n
C4C O2C K2 119.2(3) n
C5C O2C K2 109.4(4) n
C6C O3C C7C 116.2(5) n
C6C O3C K2 117.0(3) n
C7C O3C K2 110.9(3) n
C1C O4C C8C 114.1(3) n
C1C O4C K2 113.3(2) n
C8C O4C K2 118.0(2) n
C3D O1D C2D 115.0(4) n
C3D O1D K2 109.3(3) n
C2D O1D K2 120.6(2) n
C4D O2D C5D 114.0(5) n
C4D O2D K2 118.1(3) n
C5D O2D K2 108.8(3) n
C7D O3D C6D 114.2(4) n
C7D O3D K2 108.7(3) n
C6D O3D K2 120.8(3) n
C8D O4D C1D 115.2(3) n
C8D O4D K2 118.0(3) n
C1D O4D K2 112.9(2) n
O4A C1A C2A 107.4(3) n
O4A C1A C12A 110.7(4) n
C2A C1A C12A 110.5(4) n
O4A C1A H1AA 109.4 n
C2A C1A H1AA 109.4 n
C12A C1A H1AA 109.4 n
O1A C2A C9A 106.9(3) n
O1A C2A C1A 113.4(3) n
C9A C2A C1A 112.7(3) n
O1A C2A H2AA 107.9 n
C9A C2A H2AA 107.9 n
C1A C2A H2AA 107.9 n
O1A C3A C4A 108.1(4) n
O1A C3A H3AA 110.1 n
C4A C3A H3AA 110.1 n
O1A C3A H3AB 110.1 n
C4A C3A H3AB 110.1 n
H3AA C3A H3AB 108.4 n
O2A C4A C3A 113.3(3) n
O2A C4A H4AA 108.9 n
C3A C4A H4AA 108.9 n
O2A C4A H4AB 108.9 n
C3A C4A H4AB 108.9 n
H4AA C4A H4AB 107.7 n
O2A C5A C6A 108.5(4) n
O2A C5A H5AA 110.0 n
C6A C5A H5AA 110.0 n
O2A C5A H5AB 110.0 n
C6A C5A H5AB 110.0 n
H5AA C5A H5AB 108.4 n
O3A C6A C5A 112.8(4) n
O3A C6A H6AA 109.0 n
C5A C6A H6AA 109.0 n
O3A C6A H6AB 109.0 n
C5A C6A H6AB 109.0 n
H6AA C6A H6AB 107.8 n
O3A C7A C8A 108.7(4) n
O3A C7A H7AA 109.9 n
C8A C7A H7AA 109.9 n
O3A C7A H7AB 109.9 n
C8A C7A H7AB 109.9 n
H7AA C7A H7AB 108.3 n
O4A C8A C7A 112.6(4) n
O4A C8A H8AA 109.1 n
C7A C8A H8AA 109.1 n
O4A C8A H8AB 109.1 n
C7A C8A H8AB 109.1 n
H8AA C8A H8AB 107.8 n
C2A C9A C10A 111.4(4) n
C2A C9A H9AA 109.4 n
C10A C9A H9AA 109.4 n
C2A C9A H9AB 109.4 n
C10A C9A H9AB 109.4 n
H9AA C9A H9AB 108.0 n
C11A C10A C9A 110.5(4) n
C11A C10A H10A 109.5 n
C9A C10A H10A 109.5 n
C11A C10A H10B 109.5 n
C9A C10A H10B 109.5 n
H10A C10A H10B 108.1 n
C10A C11A C12A 111.3(4) n
C10A C11A H11A 109.4 n
C12A C11A H11A 109.4 n
C10A C11A H11B 109.4 n
C12A C11A H11B 109.4 n
H11A C11A H11B 108.0 n
C11A C12A C1A 111.7(4) n
C11A C12A H12A 109.3 n
C1A C12A H12A 109.3 n
C11A C12A H12B 109.3 n
C1A C12A H12B 109.3 n
H12A C12A H12B 107.9 n
O4B C1B C2B 108.1(3) n
O4B C1B C12B 110.7(4) n
C2B C1B C12B 110.0(4) n
O4B C1B H1BA 109.3 n
C2B C1B H1BA 109.3 n
C12B C1B H1BA 109.3 n
O1B C2B C1B 112.5(3) n
O1B C2B C9B 106.6(4) n
C1B C2B C9B 112.6(4) n
O1B C2B H2BA 108.3 n
C1B C2B H2BA 108.3 n
C9B C2B H2BA 108.3 n
O1B C3B C4B 109.4(4) n
O1B C3B H3BA 109.8 n
C4B C3B H3BA 109.8 n
O1B C3B H3BB 109.8 n
C4B C3B H3BB 109.8 n
H3BA C3B H3BB 108.2 n
O2B C4B C3B 112.6(4) n
O2B C4B H4BA 109.1 n
C3B C4B H4BA 109.1 n
O2B C4B H4BB 109.1 n
C3B C4B H4BB 109.1 n
H4BA C4B H4BB 107.8 n
O2B C5B C6B 108.2(3) n
O2B C5B H5BA 110.1 n
C6B C5B H5BA 110.1 n
O2B C5B H5BB 110.1 n
C6B C5B H5BB 110.1 n
H5BA C5B H5BB 108.4 n
O3B C6B C5B 113.2(4) n
O3B C6B H6BA 108.9 n
C5B C6B H6BA 108.9 n
O3B C6B H6BB 108.9 n
C5B C6B H6BB 108.9 n
H6BA C6B H6BB 107.7 n
O3B C7B C8B 107.9(4) n
O3B C7B H7BA 110.1 n
C8B C7B H7BA 110.1 n
O3B C7B H7BB 110.1 n
C8B C7B H7BB 110.1 n
H7BA C7B H7BB 108.4 n
O4B C8B C7B 113.6(4) n
O4B C8B H8BA 108.9 n
C7B C8B H8BA 108.9 n
O4B C8B H8BB 108.9 n
C7B C8B H8BB 108.9 n
H8BA C8B H8BB 107.7 n
C2B C9B C10B 110.2(4) n
C2B C9B H9BA 109.6 n
C10B C9B H9BA 109.6 n
C2B C9B H9BB 109.6 n
C10B C9B H9BB 109.6 n
H9BA C9B H9BB 108.1 n
C11B C10B C9B 111.2(4) n
C11B C10B H10C 109.4 n
C9B C10B H10C 109.4 n
C11B C10B H10D 109.4 n
C9B C10B H10D 109.4 n
H10C C10B H10D 108.0 n
C10B C11B C12B 111.4(5) n
C10B C11B H11C 109.3 n
C12B C11B H11C 109.3 n
C10B C11B H11D 109.3 n
C12B C11B H11D 109.3 n
H11C C11B H11D 108.0 n
C11B C12B C1B 111.5(4) n
C11B C12B H12C 109.3 n
C1B C12B H12C 109.3 n
C11B C12B H12D 109.3 n
C1B C12B H12D 109.3 n
H12C C12B H12D 108.0 n
O4C C1C C12C 108.8(4) n
O4C C1C C2C 111.7(3) n
C12C C1C C2C 111.4(4) n
O4C C1C H1CA 108.3 n
C12C C1C H1CA 108.3 n
C2C C1C H1CA 108.3 n
O1C C2C C9C 111.6(4) n
O1C C2C C1C 107.1(3) n
C9C C2C C1C 110.8(4) n
O1C C2C H2CA 109.1 n
C9C C2C H2CA 109.1 n
C1C C2C H2CA 109.1 n
O1C C3C C4C 112.2(4) n
O1C C3C H3CA 109.2 n
C4C C3C H3CA 109.2 n
O1C C3C H3CB 109.2 n
C4C C3C H3CB 109.2 n
H3CA C3C H3CB 107.9 n
O2C C4C C3C 109.1(5) n
O2C C4C H4CA 109.9 n
C3C C4C H4CA 109.9 n
O2C C4C H4CB 109.9 n
C3C C4C H4CB 109.9 n
H4CA C4C H4CB 108.3 n
O2C C5C C6C 113.3(5) n
O2C C5C H5CA 108.9 n
C6C C5C H5CA 108.9 n
O2C C5C H5CB 108.9 n
C6C C5C H5CB 108.9 n
H5CA C5C H5CB 107.7 n
O3C C6C C5C 110.7(5) n
O3C C6C H6CA 109.5 n
C5C C6C H6CA 109.5 n
O3C C6C H6CB 109.5 n
C5C C6C H6CB 109.5 n
H6CA C6C H6CB 108.1 n
O3C C7C C8C 112.2(4) n
O3C C7C H7CA 109.2 n
C8C C7C H7CA 109.2 n
O3C C7C H7CB 109.2 n
C8C C7C H7CB 109.2 n
H7CA C7C H7CB 107.9 n
O4C C8C C7C 109.0(4) n
O4C C8C H8CA 109.9 n
C7C C8C H8CA 109.9 n
O4C C8C H8CB 109.9 n
C7C C8C H8CB 109.9 n
H8CA C8C H8CB 108.3 n
C10C C9C C2C 111.2(4) n
C10C C9C H9CA 109.4 n
C2C C9C H9CA 109.4 n
C10C C9C H9CB 109.4 n
C2C C9C H9CB 109.4 n
H9CA C9C H9CB 108.0 n
C9C C10C C11C 111.5(4) n
C9C C10C H10E 109.3 n
C11C C10C H10E 109.3 n
C9C C10C H10F 109.3 n
C11C C10C H10F 109.3 n
H10E C10C H10F 108.0 n
C10C C11C C12C 110.6(4) n
C10C C11C H11E 109.5 n
C12C C11C H11E 109.5 n
C10C C11C H11F 109.5 n
C12C C11C H11F 109.5 n
H11E C11C H11F 108.1 n
C1C C12C C11C 110.3(4) n
C1C C12C H12E 109.6 n
C11C C12C H12E 109.6 n
C1C C12C H12F 109.6 n
C11C C12C H12F 109.6 n
H12E C12C H12F 108.1 n
O4D C1D C12D 107.0(4) n
O4D C1D C2D 112.5(3) n
C12D C1D C2D 112.3(4) n
O4D C1D H1DA 108.3 n
C12D C1D H1DA 108.3 n
C2D C1D H1DA 108.3 n
O1D C2D C1D 106.5(3) n
O1D C2D C9D 111.5(4) n
C1D C2D C9D 109.7(4) n
O1D C2D H2DA 109.7 n
C1D C2D H2DA 109.7 n
C9D C2D H2DA 109.7 n
O1D C3D C4D 111.4(4) n
O1D C3D H3DA 109.3 n
C4D C3D H3DA 109.3 n
O1D C3D H3DB 109.3 n
C4D C3D H3DB 109.3 n
H3DA C3D H3DB 108.0 n
O2D C4D C3D 108.0(5) n
O2D C4D H4DA 110.1 n
C3D C4D H4DA 110.1 n
O2D C4D H4DB 110.1 n
C3D C4D H4DB 110.1 n
H4DA C4D H4DB 108.4 n
O2D C5D C6D 113.3(4) n
O2D C5D H5DA 108.9 n
C6D C5D H5DA 108.9 n
O2D C5D H5DB 108.9 n
C6D C5D H5DB 108.9 n
H5DA C5D H5DB 107.7 n
O3D C6D C5D 108.2(5) n
O3D C6D H6DA 110.1 n
C5D C6D H6DA 110.1 n
O3D C6D H6DB 110.1 n
C5D C6D H6DB 110.1 n
H6DA C6D H6DB 108.4 n
O3D C7D C8D 112.0(4) n
O3D C7D H7DA 109.2 n
C8D C7D H7DA 109.2 n
O3D C7D H7DB 109.2 n
C8D C7D H7DB 109.2 n
H7DA C7D H7DB 107.9 n
O4D C8D C7D 108.5(4) n
O4D C8D H8DA 110.0 n
C7D C8D H8DA 110.0 n
O4D C8D H8DB 110.0 n
C7D C8D H8DB 110.0 n
H8DA C8D H8DB 108.4 n
C10D C9D C2D 111.7(5) n
C10D C9D H9DA 109.3 n
C2D C9D H9DA 109.3 n
C10D C9D H9DB 109.3 n
C2D C9D H9DB 109.3 n
H9DA C9D H9DB 107.9 n
C11D C10D C9D 110.3(5) n
C11D C10D H10G 109.6 n
C9D C10D H10G 109.6 n
C11D C10D H10H 109.6 n
C9D C10D H10H 109.6 n
H10G C10D H10H 108.1 n
C10D C11D C12D 111.0(4) n
C10D C11D H11G 109.4 n
C12D C11D H11G 109.4 n
C10D C11D H11H 109.4 n
C12D C11D H11H 109.4 n
H11G C11D H11H 108.0 n
C1D C12D C11D 111.5(5) n
C1D C12D H12G 109.3 n
C11D C12D H12G 109.3 n
C1D C12D H12H 109.3 n
C11D C12D H12H 109.3 n
H12G C12D H12H 108.0 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 O2CR 1.583(4) n
Cr1 O1CR 1.600(4) n
Cr1 O3CR 1.654(4) n
Cr1 Cl1 2.1726(17) n
Cr2 O4CR 1.561(6) n
Cr2 O6CR 1.570(5) n
Cr2 O5CR 1.580(4) n
Cr2 Cl2 2.124(2) n
K1 O1A 2.761(3) y
K1 O2A 2.831(3) y
K1 O3A 2.698(3) y
K1 O4A 2.759(3) y
K1 O1B 2.759(3) y
K1 O2B 2.765(3) y
K1 O3B 2.691(3) y
K1 O4B 2.849(3) y
K2 O1C 2.823(3) y
K2 O2C 2.721(4) y
K2 O3C 2.789(4) y
K2 O4C 2.801(3) y
K2 O1D 2.854(3) y
K2 O2D 2.802(3) y
K2 O3D 2.760(4) y
K2 O4D 2.734(3) y
O1A C3A 1.418(5) n
O1A C2A 1.433(5) n
O2A C4A 1.411(5) n
O2A C5A 1.419(5) n
O3A C6A 1.412(6) n
O3A C7A 1.420(6) n
O4A C1A 1.427(5) n
O4A C8A 1.442(5) n
O1B C2B 1.430(5) n
O1B C3B 1.430(5) n
O2B C5B 1.416(5) n
O2B C4B 1.437(6) n
O3B C6B 1.421(5) n
O3B C7B 1.422(5) n
O4B C8B 1.428(5) n
O4B C1B 1.430(5) n
O1C C3C 1.418(6) n
O1C C2C 1.435(5) n
O2C C4C 1.405(7) n
O2C C5C 1.411(8) n
O3C C6C 1.399(8) n
O3C C7C 1.417(6) n
O4C C1C 1.419(5) n
O4C C8C 1.422(6) n
O1D C3D 1.420(5) n
O1D C2D 1.425(5) n
O2D C4D 1.417(6) n
O2D C5D 1.433(7) n
O3D C7D 1.411(6) n
O3D C6D 1.418(6) n
O4D C8D 1.411(6) n
O4D C1D 1.433(5) n
C1A C2A 1.515(6) n
C1A C12A 1.519(6) n
C1A H1AA 0.9800 n
C2A C9A 1.503(6) n
C2A H2AA 0.9800 n
C3A C4A 1.498(7) n
C3A H3AA 0.9700 n
C3A H3AB 0.9700 n
C4A H4AA 0.9700 n
C4A H4AB 0.9700 n
C5A C6A 1.493(7) n
C5A H5AA 0.9700 n
C5A H5AB 0.9700 n
C6A H6AA 0.9700 n
C6A H6AB 0.9700 n
C7A C8A 1.487(7) n
C7A H7AA 0.9700 n
C7A H7AB 0.9700 n
C8A H8AA 0.9700 n
C8A H8AB 0.9700 n
C9A C10A 1.532(6) n
C9A H9AA 0.9700 n
C9A H9AB 0.9700 n
C10A C11A 1.492(7) n
C10A H10A 0.9700 n
C10A H10B 0.9700 n
C11A C12A 1.518(7) n
C11A H11A 0.9700 n
C11A H11B 0.9700 n
C12A H12A 0.9700 n
C12A H12B 0.9700 n
C1B C2B 1.509(6) n
C1B C12B 1.534(6) n
C1B H1BA 0.9800 n
C2B C9B 1.509(6) n
C2B H2BA 0.9800 n
C3B C4B 1.475(7) n
C3B H3BA 0.9700 n
C3B H3BB 0.9700 n
C4B H4BA 0.9700 n
C4B H4BB 0.9700 n
C5B C6B 1.488(6) n
C5B H5BA 0.9700 n
C5B H5BB 0.9700 n
C6B H6BA 0.9700 n
C6B H6BB 0.9700 n
C7B C8B 1.474(7) n
C7B H7BA 0.9700 n
C7B H7BB 0.9700 n
C8B H8BA 0.9700 n
C8B H8BB 0.9700 n
C9B C10B 1.531(7) n
C9B H9BA 0.9700 n
C9B H9BB 0.9700 n
C10B C11B 1.494(8) n
C10B H10C 0.9700 n
C10B H10D 0.9700 n
C11B C12B 1.503(7) n
C11B H11C 0.9700 n
C11B H11D 0.9700 n
C12B H12C 0.9700 n
C12B H12D 0.9700 n
C1C C12C 1.488(6) n
C1C C2C 1.534(6) n
C1C H1CA 0.9800 n
C2C C9C 1.518(6) n
C2C H2CA 0.9800 n
C3C C4C 1.481(8) n
C3C H3CA 0.9700 n
C3C H3CB 0.9700 n
C4C H4CA 0.9700 n
C4C H4CB 0.9700 n
C5C C6C 1.480(9) n
C5C H5CA 0.9700 n
C5C H5CB 0.9700 n
C6C H6CA 0.9700 n
C6C H6CB 0.9700 n
C7C C8C 1.489(7) n
C7C H7CA 0.9700 n
C7C H7CB 0.9700 n
C8C H8CA 0.9700 n
C8C H8CB 0.9700 n
C9C C10C 1.513(8) n
C9C H9CA 0.9700 n
C9C H9CB 0.9700 n
C10C C11C 1.515(8) n
C10C H10E 0.9700 n
C10C H10F 0.9700 n
C11C C12C 1.522(7) n
C11C H11E 0.9700 n
C11C H11F 0.9700 n
C12C H12E 0.9700 n
C12C H12F 0.9700 n
C1D C12D 1.499(7) n
C1D C2D 1.506(6) n
C1D H1DA 0.9800 n
C2D C9D 1.526(7) n
C2D H2DA 0.9800 n
C3D C4D 1.489(9) n
C3D H3DA 0.9700 n
C3D H3DB 0.9700 n
C4D H4DA 0.9700 n
C4D H4DB 0.9700 n
C5D C6D 1.484(8) n
C5D H5DA 0.9700 n
C5D H5DB 0.9700 n
C6D H6DA 0.9700 n
C6D H6DB 0.9700 n
C7D C8D 1.505(7) n
C7D H7DA 0.9700 n
C7D H7DB 0.9700 n
C8D H8DA 0.9700 n
C8D H8DB 0.9700 n
C9D C10D 1.515(9) n
C9D H9DA 0.9700 n
C9D H9DB 0.9700 n
C10D C11D 1.507(9) n
C10D H10G 0.9700 n
C10D H10H 0.9700 n
C11D C12D 1.511(7) n
C11D H11G 0.9700 n
C11D H11H 0.9700 n
C12D H12G 0.9700 n
C12D H12H 0.9700 n
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
H1AA H3AB 2.27 y
H3AB H5AB 2.24 y
H5AB H7AB 2.19 y
H7AB H1AA 2.32 y
H1BA H3BB 2.25 y
H3BB H5BB 2.22 y
H5BB H7BB 2.17 y
H7BB H1BA 2.32 y
H2CA H4CA 2.17 y
H4CA H6CA 2.34 y
H6CA H8CA 2.26 y
H8CA H2CA 2.28 y
H2DA H4DA 2.25 y
H4DA H6DA 2.21 y
H6DA H8DA 2.23 y
H8DA H2DA 2.29 y
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_publ_flag
O1A C3A C4A O2A 63.9(5) y
O1B C3B C4B O2B 63.0(5) y
O1C C3C C4C O2C -62.6(6) y
O1D C3D C4D O2D -65.3(6) y
O2A C5A C6A O3A 59.1(6) y
O2B C5B C6B O3B 60.9(5) y
O2C C5C C6C O3C -56.6(9) y
O2D C5D C6D O3D -57.4(7) y
O3A C7A C8A O4A 64.5(5) y
O3B C7B C8B O4B 62.8(5) y
O3C C7C C8C O4C -60.4(6) y
O3D C7D C8D O4D -61.8(6) y
O4A C1A C2A O1A 54.1(4) y
O4B C1B C2B O1B 54.6(4) y
O4C C1C C2C O1C -56.1(5) y
O4D C1D C2D O1D -54.9(5) y
O1A C2A C9A C10A -179.4(4) n
O1B C2B C9B C10B -179.3(4) n
O1C C2C C9C C10C -65.4(5) n
O1D C2D C9D C10D -61.9(6) n
O4A C1A C12A C11A 64.8(5) n
O4B C1B C12B C11B 64.7(5) n
O4C C1C C12C C11C -178.6(4) n
O4D C1D C12D C11D 179.4(4) n
O4A C1A C2A C9A -67.5(4) n
O4B C1B C2B C9B -66.0(4) n
O4C C1C C2C C9C -178.1(4) n
O4D C1D C2D C9D -175.7(4) n
C10A C11A C12A C1A 56.8(6) n
C10B C11B C12B C1B 56.4(6) n
C10C C11C C12C C1C -57.8(6) n
C10D C11D C12D C1D -55.6(7) n
C12A C1A C2A O1A 174.9(3) n
C12A C1A C2A C9A 53.3(5) n
C12B C1B C2B O1B 175.6(3) n
C12B C1B C2B C9B 55.0(5) n
C12C C1C C2C C9C -56.1(5) n
C12C C1C C2C O1C 65.8(4) n
C12D C1D C2D O1D 65.9(5) n
C12D C1D C2D C9D -54.9(5) n
C1A C2A C9A C10A -54.2(5) n
C1A O4A C8A C7A 83.4(5) n
C1B C2B C9B C10B -55.4(5) n
C1B O4B C8B C7B 82.7(5) n
C1C C2C C9C C10C 53.8(5) n
C1C O4C C8C C7C 169.4(4) n
C1D C2D C9D C10D 55.8(6) n
C1D O4D C8D C7D 169.8(4) n
C2A C1A C12A C11A -54.0(5) n
C2A C9A C10A C11A 55.4(6) n
C2A O1A C3A C4A -171.8(3) n
C2B C1B C12B C11B -54.8(5) n
C2B C9B C10B C11B 55.5(6) n
C2B O1B C3B C4B -171.5(4) n
C2C C1C C12C C11C 57.8(5) n
C2C C9C C10C C11C -54.7(6) n
C2C O1C C3C C4C -78.4(5) n
C2D C1D C12D C11D 55.5(5) n
C2D C9D C10D C11D -56.9(6) n
C2D O1D C3D C4D -82.1(6) n
C3A O1A C2A C9A -159.6(3) n
C3A O1A C2A C1A 75.6(4) n
C3B O1B C2B C1B 77.2(4) n
C3B O1B C2B C9B -158.8(4) n
C3C O1C C2C C9C -79.4(5) n
C3C O1C C2C C1C 159.2(4) n
C3D O1D C2D C1D 158.6(4) n
C3D O1D C2D C9D -81.8(5) n
C4A O2A C5A C6A -155.2(4) n
C4B O2B C5B C6B -156.5(4) n
C4C O2C C5C C6C -80.5(8) n
C4D O2D C5D C6D -75.9(6) n
C5A O2A C4A C3A 80.3(5) n
C5B O2B C4B C3B 78.9(5) n
C5C O2C C4C C3C 167.7(5) n
C5D O2D C4D C3D 168.1(4) n
C6A O3A C7A C8A -170.5(4) n
C6B O3B C7B C8B -168.3(4) n
C6C O3C C7C C8C -80.1(6) n
C6D O3D C7D C8D -80.3(6) n
C7A O3A C6A C5A 73.3(5) n
C7B O3B C6B C5B 73.7(5) n
C7C O3C C6C C5C 157.8(6) n
C7D O3D C6D C5D 159.2(5) n
C8A O4A C1A C12A 85.7(4) n
C8A O4A C1A C2A -153.7(3) n
C8B O4B C1B C12B 84.0(4) n
C8B O4B C1B C2B -155.5(3) n
C8C O4C C1C C12C 154.7(4) n
C8C O4C C1C C2C -81.9(4) n
C8D O4D C1D C12D 157.4(4) n
C8D O4D C1D C2D -78.8(5) n
C9A C10A C11A C12A -56.6(6) n
C9B C10B C11B C12B -56.6(6) n
C9C C10C C11C C12C 56.3(6) n
C9D C10D C11D C12D 56.1(7) n
K1 O1A C2A C9A 65.7(3) n
K1 O1A C2A C1A -59.1(3) n
K1 O1A C3A C4A -40.7(4) n
K1 O1B C2B C1B -58.4(4) n
K1 O1B C2B C9B 65.6(4) n
K1 O1B C3B C4B -37.2(4) n
K1 O2A C4A C3A -52.2(4) n
K1 O2A C5A C6A -26.2(5) n
K1 O2B C4B C3B -54.5(4) n
K1 O2B C5B C6B -26.5(4) n
K1 O3A C6A C5A -61.7(5) n
K1 O3A C7A C8A -38.1(4) n
K1 O3B C6B C5B -62.3(4) n
K1 O3B C7B C8B -38.0(5) n
K1 O4A C1A C2A -21.9(4) n
K1 O4A C1A C12A -142.6(3) n
K1 O4A C8A C7A -54.8(4) n
K1 O4B C1B C12B -145.7(3) n
K1 O4B C1B C2B -25.2(4) n
K1 O4B C8B C7B -53.4(4) n
K2 O1C C2C C1C 29.3(4) n
K2 O1C C2C C9C 150.7(3) n
K2 O1C C3C C4C 58.3(5) n
K2 O1D C2D C9D 143.8(3) n
K2 O1D C2D C1D 24.2(5) n
K2 O1D C3D C4D 57.3(6) n
K2 O2C C4C C3C 32.0(6) n
K2 O2C C5C C6C 59.2(7) n
K2 O2D C4D C3D 38.4(6) n
K2 O2D C5D C6D 58.2(6) n
K2 O3C C6C C5C 23.6(7) n
K2 O3C C7C C8C 56.7(6) n
K2 O3D C6D C5D 26.5(6) n
K2 O3D C7D C8D 57.9(5) n
K2 O4C C1C C12C -66.5(3) n
K2 O4C C1C C2C 56.9(4) n
K2 O4C C8C C7C 32.7(5) n
K2 O4D C1D C12D -62.9(3) n
K2 O4D C1D C2D 60.9(4) n
K2 O4D C8D C7D 32.3(5) n
O1A K1 O1B C2B -29.3(4) n
O1A K1 O1B C3B -164.2(3) n
O1A K1 O2A C4A 20.5(3) n
O1A K1 O2A C5A -110.5(3) n
O1A K1 O2B C5B 66.3(3) n
O1A K1 O2B C4B -161.4(2) n
O1A K1 O3A C6A 86.9(3) n
O1A K1 O3A C7A -47.8(3) n
O1A K1 O3B C7B 115.3(3) n
O1A K1 O3B C6B -111.4(2) n
O1A K1 O4A C8A 130.9(3) n
O1A K1 O4A C1A -3.8(2) n
O1A K1 O4B C8B -66.8(3) n
O1A K1 O4B C1B 159.6(3) n
O1B K1 O1A C2A -14.0(4) n
O1B K1 O1A C3A -147.3(3) n
O1B K1 O2A C4A -170.9(2) n
O1B K1 O2A C5A 58.1(3) n
O1B K1 O2B C4B 23.0(3) n
O1B K1 O2B C5B -109.3(3) n
O1B K1 O3A C7A 111.1(3) n
O1B K1 O3A C6A -114.2(3) n
O1B K1 O3B C6B 88.4(2) n
O1B K1 O3B C7B -44.8(3) n
O1B K1 O4A C1A 160.7(3) n
O1B K1 O4A C8A -64.6(3) n
O1B K1 O4B C8B 132.6(3) n
O1B K1 O4B C1B -1.0(2) n
O1C K2 O1D C3D 29.3(4) n
O1C K2 O1D C2D 165.9(3) n
O1C K2 O2C C4C -2.9(4) n
O1C K2 O2C C5C -141.7(4) n
O1C K2 O2D C5D 69.1(3) n
O1C K2 O2D C4D -158.9(4) n
O1C K2 O3C C7C -78.4(4) n
O1C K2 O3C C6C 58.0(4) n
O1C K2 O3D C6D -90.3(4) n
O1C K2 O3D C7D 134.8(3) n
O1C K2 O4C C8C 109.1(3) n
O1C K2 O4C C1C -27.9(2) n
O1C K2 O4D C8D -49.2(4) n
O1C K2 O4D C1D 172.4(2) n
O1D K2 O1C C2C 144.1(3) n
O1D K2 O1C C3C 11.0(4) n
O1D K2 O2C C4C -160.9(4) n
O1D K2 O2C C5C 60.2(4) n
O1D K2 O2D C5D -140.1(4) n
O1D K2 O2D C4D -8.1(4) n
O1D K2 O3C C6C -85.2(4) n
O1D K2 O3C C7C 138.4(4) n
O1D K2 O3D C7D -80.4(3) n
O1D K2 O3D C6D 54.5(4) n
O1D K2 O4C C8C -33.7(4) n
O1D K2 O4C C1C -170.7(2) n
O1D K2 O4D C1D -31.0(2) n
O1D K2 O4D C8D 107.4(3) n
O2A K1 O1A C2A 145.2(2) n
O2A K1 O1A C3A 11.8(3) n
O2A K1 O1B C3B 43.8(3) n
O2A K1 O1B C2B 178.7(2) n
O2A K1 O2B C4B -133.8(3) n
O2A K1 O2B C5B 93.9(3) n
O2A K1 O3A C7A -103.9(3) n
O2A K1 O3A C6A 30.8(3) n
O2A K1 O3B C7B 176.8(3) n
O2A K1 O3B C6B -50.0(2) n
O2A K1 O4A C1A -57.3(3) n
O2A K1 O4A C8A 77.4(3) n
O2A K1 O4B C1B -137.1(3) n
O2A K1 O4B C8B -3.5(3) n
O2B K1 O1A C2A 176.7(2) n
O2B K1 O1A C3A 43.4(3) n
O2B K1 O1B C3B 7.9(3) n
O2B K1 O1B C2B 142.8(3) n
O2B K1 O2A C5A 89.8(3) n
O2B K1 O2A C4A -139.2(3) n
O2B K1 O3A C6A -52.0(3) n
O2B K1 O3A C7A 173.3(3) n
O2B K1 O3B C6B 30.7(2) n
O2B K1 O3B C7B -102.6(3) n
O2B K1 O4A C1A -140.5(3) n
O2B K1 O4A C8A -5.7(3) n
O2B K1 O4B C1B -55.8(3) n
O2B K1 O4B C8B 77.8(3) n
O2C K2 O1C C3C -27.5(3) n
O2C K2 O1C C2C 105.5(3) n
O2C K2 O1D C2D -160.9(3) n
O2C K2 O1D C3D 62.4(4) n
O2C K2 O2D C5D 130.0(3) n
O2C K2 O2D C4D -98.0(4) n
O2C K2 O3C C6C 3.0(4) n
O2C K2 O3C C7C -133.4(4) n
O2C K2 O3D C6D -35.2(4) n
O2C K2 O3D C7D -170.1(3) n
O2C K2 O4C C8C 52.6(3) n
O2C K2 O4C C1C -84.4(3) n
O2C K2 O4D C8D 136.8(3) n
O2C K2 O4D C1D -1.7(3) n
O2D K2 O1C C3C 55.9(3) n
O2D K2 O1C C2C -171.0(3) n
O2D K2 O1D C3D -24.8(4) n
O2D K2 O1D C2D 111.8(3) n
O2D K2 O2C C5C 120.5(4) n
O2D K2 O2C C4C -100.7(4) n
O2D K2 O3C C6C -43.1(5) n
O2D K2 O3C C7C -179.5(3) n
O2D K2 O3D C7D -134.3(3) n
O2D K2 O3D C6D 0.5(4) n
O2D K2 O4C C8C 134.9(3) n
O2D K2 O4C C1C -2.1(4) n
O2D K2 O4D C8D 52.6(3) n
O2D K2 O4D C1D -85.8(2) n
O3A K1 O1A C3A -43.9(3) n
O3A K1 O1A C2A 89.4(2) n
O3A K1 O1B C2B -132.2(3) n
O3A K1 O1B C3B 92.8(3) n
O3A K1 O2A C4A 129.7(3) n
O3A K1 O2A C5A -1.3(3) n
O3A K1 O2B C4B -72.6(3) n
O3A K1 O2B C5B 155.1(3) n
O3A K1 O3B C7B -142.9(3) n
O3A K1 O3B C6B -9.7(3) n
O3A K1 O4A C1A -111.6(3) n
O3A K1 O4A C8A 23.1(3) n
O3A K1 O4B C1B 35.2(3) n
O3A K1 O4B C8B 168.8(3) n
O3B K1 O1A C3A 99.2(3) n
O3B K1 O1A C2A -127.4(2) n
O3B K1 O1B C3B -49.8(3) n
O3B K1 O1B C2B 85.2(3) n
O3B K1 O2A C5A 151.8(3) n
O3B K1 O2A C4A -77.2(3) n
O3B K1 O2B C4B 130.8(3) n
O3B K1 O2B C5B -1.5(3) n
O3B K1 O3A C6A -16.9(3) n
O3B K1 O3A C7A -151.6(3) n
O3B K1 O4A C8A 178.3(3) n
O3B K1 O4A C1A 43.5(3) n
O3B K1 O4B C1B -111.6(3) n
O3B K1 O4B C8B 22.0(2) n
O3C K2 O1C C3C -82.6(3) n
O3C K2 O1C C2C 50.5(3) n
O3C K2 O1D C3D 123.9(4) n
O3C K2 O1D C2D -99.4(3) n
O3C K2 O2C C4C 108.3(4) n
O3C K2 O2C C5C -30.5(4) n
O3C K2 O2D C5D 169.3(3) n
O3C K2 O2D C4D -58.7(5) n
O3C K2 O3D C6D 148.4(4) n
O3C K2 O3D C7D 13.5(5) n
O3C K2 O4C C1C -141.5(3) n
O3C K2 O4C C8C -4.4(3) n
O3C K2 O4D C1D 52.8(3) n
O3C K2 O4D C8D -168.7(3) n
O3D K2 O1C C2C -110.0(3) n
O3D K2 O1C C3C 116.9(3) n
O3D K2 O1D C2D 57.7(3) n
O3D K2 O1D C3D -79.0(4) n
O3D K2 O2C C4C -70.0(4) n
O3D K2 O2C C5C 151.1(4) n
O3D K2 O2D C4D 103.4(4) n
O3D K2 O2D C5D -28.6(3) n
O3D K2 O3C C6C -179.6(4) n
O3D K2 O3C C7C 44.0(5) n
O3D K2 O4C C8C -161.5(3) n
O3D K2 O4C C1C 61.5(3) n
O3D K2 O4D C1D -142.2(3) n
O3D K2 O4D C8D -3.8(3) n
O4A K1 O1A C2A 30.8(2) n
O4A K1 O1A C3A -102.5(3) n
O4A K1 O1B C2B -68.4(3) n
O4A K1 O1B C3B 156.6(3) n
O4A K1 O2A C5A -57.6(3) n
O4A K1 O2A C4A 73.4(3) n
O4A K1 O2B C4B -47.0(3) n
O4A K1 O2B C5B -179.3(3) n
O4A K1 O3A C6A 143.1(3) n
O4A K1 O3A C7A 8.4(3) n
O4A K1 O3B C6B -151.8(2) n
O4A K1 O3B C7B 75.0(3) n
O4A K1 O4B C1B 96.4(3) n
O4A K1 O4B C8B -130.0(3) n
O4B K1 O1A C2A -64.9(2) n
O4B K1 O1A C3A 161.8(3) n
O4B K1 O1B C3B -105.3(3) n
O4B K1 O1B C2B 29.6(2) n
O4B K1 O2A C4A -54.9(3) n
O4B K1 O2A C5A 174.1(3) n
O4B K1 O2B C4B 75.6(3) n
O4B K1 O2B C5B -56.7(3) n
O4B K1 O3A C6A -144.9(3) n
O4B K1 O3A C7A 80.4(3) n
O4B K1 O3B C6B 142.3(3) n
O4B K1 O3B C7B 9.0(3) n
O4B K1 O4A C8A -126.0(3) n
O4B K1 O4A C1A 99.3(3) n
O4C K2 O1C C3C -135.8(3) n
O4C K2 O1C C2C -2.7(3) n
O4C K2 O1D C3D 149.1(4) n
O4C K2 O1D C2D -74.2(4) n
O4C K2 O2C C4C 51.9(4) n
O4C K2 O2C C5C -86.9(4) n
O4C K2 O2D C4D 179.0(4) n
O4C K2 O2D C5D 47.0(4) n
O4C K2 O3C C6C 110.2(4) n
O4C K2 O3C C7C -26.2(3) n
O4C K2 O3D C7D 74.1(3) n
O4C K2 O3D C6D -151.0(4) n
O4C K2 O4D C1D 115.1(2) n
O4C K2 O4D C8D -106.5(3) n
O4D K2 O1C C3C 156.5(3) n
O4D K2 O1C C2C -70.4(4) n
O4D K2 O1D C3D -134.4(4) n
O4D K2 O1D C2D 2.2(3) n
O4D K2 O2C C5C 35.4(4) n
O4D K2 O2C C4C 174.2(4) n
O4D K2 O2D C4D 45.8(4) n
O4D K2 O2D C5D -86.2(3) n
O4D K2 O3C C6C -143.7(4) n
O4D K2 O3C C7C 79.9(4) n
O4D K2 O3D C6D 107.6(4) n
O4D K2 O3D C7D -27.3(3) n
O4D K2 O4C C8C -95.4(3) n
O4D K2 O4C C1C 127.6(3) n
