#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/15/2201558.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_2201558
loop_
_publ_author_name
'Lemmer, Markus'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;
 Potassium trans-diaquabis(malonato)chromium(III) trihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m447
_journal_page_last               m448
_journal_paper_doi               10.1107/S1600536802013077
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'K [Cr (C3 H2 O4)2 (H2 O)2] (H2 O)3'
_chemical_formula_moiety         'C6 H14 Cr K O13'
_chemical_formula_sum            'C6 H14 Cr K O13'
_chemical_formula_weight         385.27
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.791(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0279(5)
_cell_length_b                   11.6943(5)
_cell_length_c                   16.5623(12)
_cell_measurement_reflns_used    34274
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      3.7
_cell_volume                     1351.65(15)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS-II two-circle'
_diffrn_measurement_method       ω
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25347
_diffrn_reflns_theta_full        29.73
_diffrn_reflns_theta_max         29.73
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(MULABS; Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.704
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0247
_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)+(0.0389P)²+0.4185P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                3536
_reflns_number_total             3803
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6153.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201558
_cod_database_fobs_code          2201558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cr1 0.55435(2) 0.600339(14) 0.695396(9) 0.01232(6) Uani d . 1 . . Cr
K1 0.55847(4) 0.82573(2) 0.508217(16) 0.02319(7) Uani d . 1 . . K
C1 0.38760(15) 0.81433(9) 0.74146(6) 0.01553(19) Uani d . 1 . . C
O11 0.47968(12) 0.76079(7) 0.69157(5) 0.01695(15) Uani d . 1 . . O
O12 0.37073(14) 0.92032(8) 0.73864(5) 0.02202(17) Uani d . 1 . . O
C2 0.28967(16) 0.74680(10) 0.80326(7) 0.0199(2) Uani d . 1 . . C
H2A 0.2546 0.8011 0.8449 0.024 Uiso calc R 1 . . H
H2B 0.1687 0.7156 0.7751 0.024 Uiso calc R 1 . . H
C3 0.39948(15) 0.64855(9) 0.84715(6) 0.01531(18) Uani d . 1 . . C
O31 0.51224(11) 0.58641(7) 0.80933(5) 0.01588(15) Uani d . 1 . . O
O32 0.37107(13) 0.62856(8) 0.91810(5) 0.02247(17) Uani d . 1 . . O
C4 0.70021(16) 0.38346(10) 0.63991(7) 0.01712(19) Uani d . 1 . . C
O41 0.62969(12) 0.43866(7) 0.69623(5) 0.01791(16) Uani d . 1 . . O
O42 0.70211(15) 0.27760(8) 0.63612(6) 0.02580(19) Uani d . 1 . . O
C5 0.79681(19) 0.44910(11) 0.57674(8) 0.0255(2) Uani d . 1 . . C
H5A 0.9248 0.4734 0.6024 0.031 Uiso calc R 1 . . H
H5B 0.8173 0.3955 0.5323 0.031 Uiso calc R 1 . . H
C6 0.69501(15) 0.55337(9) 0.53898(6) 0.01591(19) Uani d . 1 . . C
O61 0.59623(12) 0.61571(7) 0.58211(5) 0.01722(15) Uani d . 1 . . O
O62 0.71157(14) 0.57934(8) 0.46767(5) 0.02444(18) Uani d . 1 . . O
O1 0.28364(11) 0.55248(7) 0.66045(5) 0.01683(15) Uani d . 1 . . O
H1A 0.242(3) 0.5098(17) 0.6925(13) 0.033(5) Uiso d . 1 . . H
H1B 0.281(3) 0.5181(17) 0.6168(13) 0.031(5) Uiso d . 1 . . H
O2 0.82200(11) 0.65416(8) 0.73047(5) 0.01799(15) Uani d . 1 . . O
H2C 0.826(3) 0.6913(17) 0.7748(13) 0.032(5) Uiso d . 1 . . H
H2D 0.859(3) 0.7002(18) 0.6972(13) 0.036(5) Uiso d . 1 . . H
O3 0.92215(17) 0.82155(9) 0.63799(7) 0.0327(2) Uani d . 1 . . O
H3A 1.022(4) 0.830(2) 0.6117(15) 0.053(6) Uiso d . 1 . . H
H3B 0.921(4) 0.879(2) 0.6706(17) 0.059(7) Uiso d . 1 . . H
O4 0.18756(14) 0.89028(10) 0.53672(7) 0.0286(2) Uani d . 1 . . O
H4A 0.102(3) 0.8916(19) 0.4946(15) 0.043(6) Uiso d . 1 . . H
H4B 0.187(3) 0.957(2) 0.5484(15) 0.046(6) Uiso d . 1 . . H
O5 0.57363(16) 1.01361(9) 0.61085(6) 0.02728(19) Uani d . 1 . . O
H5C 0.675(4) 1.037(2) 0.6317(17) 0.063(8) Uiso d . 1 . . H
H5D 0.520(3) 0.9918(19) 0.6528(14) 0.043(6) Uiso d . 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'
Cr Cr 0.3209 0.6236 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O61 Cr1 O11 . . 87.16(3)
O61 Cr1 O31 . . 179.48(3)
O11 Cr1 O31 . . 92.34(3)
O61 Cr1 O41 . . 91.40(3)
O11 Cr1 O41 . . 178.53(3)
O31 Cr1 O41 . . 89.11(3)
O61 Cr1 O1 . . 89.65(4)
O11 Cr1 O1 . . 90.96(4)
O31 Cr1 O1 . . 90.50(3)
O41 Cr1 O1 . . 88.80(4)
O61 Cr1 O2 . . 90.38(4)
O11 Cr1 O2 . . 86.96(4)
O31 Cr1 O2 . . 89.45(3)
O41 Cr1 O2 . . 93.29(4)
O1 Cr1 O2 . . 177.91(4)
O61 K1 O5 . . 116.19(3)
O61 K1 O5 . 3_676 157.09(3)
O5 K1 O5 . 3_676 83.43(3)
O61 K1 O4 . . 102.04(3)
O5 K1 O4 . . 69.69(3)
O5 K1 O4 3_676 . 72.60(3)
O61 K1 O32 . 4_675 111.22(3)
O5 K1 O32 . 4_675 101.33(3)
O5 K1 O32 3_676 4_675 73.57(3)
O4 K1 O32 . 4_675 145.76(3)
O61 K1 O42 . 3_666 90.70(3)
O5 K1 O42 . 3_666 139.71(3)
O5 K1 O42 3_676 3_666 66.41(3)
O4 K1 O42 . 3_666 75.96(3)
O32 K1 O42 4_675 3_666 95.25(3)
O61 K1 O3 . . 69.67(3)
O5 K1 O3 . . 67.88(3)
O5 K1 O3 3_676 . 131.88(3)
O4 K1 O3 . . 125.88(3)
O32 K1 O3 4_675 . 75.27(3)
O42 K1 O3 3_666 . 152.40(3)
O61 K1 O62 . . 42.65(2)
O5 K1 O62 . . 149.26(3)
O5 K1 O62 3_676 . 123.51(3)
O4 K1 O62 . . 128.63(3)
O32 K1 O62 4_675 . 75.99(3)
O42 K1 O62 3_666 . 70.44(2)
O3 K1 O62 . . 82.06(3)
O61 K1 O11 . . 52.44(2)
O5 K1 O11 . . 67.02(3)
O5 K1 O11 3_676 . 137.53(3)
O4 K1 O11 . . 68.93(3)
O32 K1 O11 4_675 . 139.71(3)
O42 K1 O11 3_666 . 118.91(3)
O3 K1 O11 . . 64.55(3)
O62 K1 O11 . . 94.89(2)
O61 K1 C6 . . 21.47(2)
O5 K1 C6 . . 132.15(3)
O5 K1 C6 3_676 . 144.13(3)
O4 K1 C6 . . 119.04(3)
O32 K1 C6 4_675 . 91.91(3)
O42 K1 C6 3_666 . 83.01(3)
O3 K1 C6 . . 71.67(3)
O62 K1 C6 . . 21.68(2)
O11 K1 C6 . . 73.27(2)
O61 K1 K1 . 3_676 156.11(2)
O5 K1 K1 . 3_676 41.98(2)
O5 K1 K1 3_676 3_676 41.45(2)
O4 K1 K1 . 3_676 64.36(2)
O32 K1 K1 4_675 3_676 86.59(2)
O42 K1 K1 3_666 3_676 103.81(2)
O3 K1 K1 . 3_676 101.45(2)
O62 K1 K1 . 3_676 160.809(19)
O11 K1 K1 . 3_676 103.682(17)
C6 K1 K1 . 3_676 173.11(2)
O12 C1 O11 . . 121.24(10)
O12 C1 C2 . . 119.57(10)
O11 C1 C2 . . 119.14(10)
C1 O11 Cr1 . . 127.49(7)
C1 O11 K1 . . 130.50(7)
Cr1 O11 K1 . . 100.43(3)
C3 C2 C1 . . 118.02(9)
C3 C2 H2A . . 107.8
C1 C2 H2A . . 107.8
C3 C2 H2B . . 107.8
C1 C2 H2B . . 107.8
H2A C2 H2B . . 107.1
O32 C3 O31 . . 122.13(10)
O32 C3 C2 . . 117.84(10)
O31 C3 C2 . . 119.98(9)
C3 O31 Cr1 . . 126.47(7)
C3 O32 K1 . 4_576 133.10(8)
O42 C4 O41 . . 123.19(11)
O42 C4 C5 . . 117.44(10)
O41 C4 C5 . . 119.28(10)
C4 O41 Cr1 . . 127.41(7)
C4 O42 K1 . 3_666 114.96(7)
C6 C5 C4 . . 117.64(10)
C6 C5 H5A . . 107.9
C4 C5 H5A . . 107.9
C6 C5 H5B . . 107.9
C4 C5 H5B . . 107.9
H5A C5 H5B . . 107.2
O62 C6 O61 . . 120.70(11)
O62 C6 C5 . . 119.95(10)
O61 C6 C5 . . 119.33(10)
O62 C6 K1 . . 71.28(7)
O61 C6 K1 . . 51.60(5)
C5 C6 K1 . . 160.68(8)
C6 O61 Cr1 . . 129.80(7)
C6 O61 K1 . . 106.92(7)
Cr1 O61 K1 . . 119.76(4)
C6 O62 K1 . . 87.04(7)
Cr1 O1 H1A . . 113.0(14)
Cr1 O1 H1B . . 108.0(13)
H1A O1 H1B . . 108(2)
Cr1 O2 H2C . . 110.3(13)
Cr1 O2 H2D . . 111.6(14)
H2C O2 H2D . . 105.0(19)
K1 O3 H3A . . 107.0(16)
K1 O3 H3B . . 110.2(18)
H3A O3 H3B . . 107(2)
K1 O4 H4A . . 116.0(15)
K1 O4 H4B . . 109.2(17)
H4A O4 H4B . . 99(2)
K1 O5 K1 . 3_676 96.57(3)
K1 O5 H5C . . 120(2)
K1 O5 H5C 3_676 . 106(2)
K1 O5 H5D . . 105.6(15)
K1 O5 H5D 3_676 . 128.5(15)
H5C O5 H5D . . 102(2)
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
Cr1 O61 . 1.9417(8) y
Cr1 O11 . 1.9474(8) y
Cr1 O31 . 1.9512(8) y
Cr1 O41 . 1.9630(8) y
Cr1 O1 . 2.0018(8) y
Cr1 O2 . 2.0034(8) y
K1 O61 . 2.7428(9) y
K1 O5 . 2.7723(10) y
K1 O5 3_676 2.8014(10) y
K1 O4 . 2.8069(11) y
K1 O32 4_675 2.8488(9) y
K1 O42 3_666 3.0811(11) y
K1 O3 . 3.1394(13) y
K1 O62 . 3.1752(10) y
K1 O11 . 3.2408(9) y
K1 C6 . 3.3480(12) ?
K1 K1 3_676 4.1606(5) ?
C1 O12 . 1.2455(14) ?
C1 O11 . 1.2727(13) ?
C1 C2 . 1.5205(15) ?
C2 C3 . 1.5203(15) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 O32 . 1.2373(13) ?
C3 O31 . 1.2906(13) ?
O32 K1 4_576 2.8488(9) ?
C4 O42 . 1.2396(15) ?
C4 O41 . 1.2813(13) ?
C4 C5 . 1.5208(16) ?
O42 K1 3_666 3.0811(10) ?
C5 C6 . 1.5112(16) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 O62 . 1.2383(14) ?
C6 O61 . 1.2810(13) ?
O1 H1A . 0.81(2) ?
O1 H1B . 0.83(2) ?
O2 H2C . 0.85(2) ?
O2 H2D . 0.83(2) ?
O3 H3A . 0.87(3) ?
O3 H3B . 0.87(3) ?
O4 H4A . 0.86(2) ?
O4 H4B . 0.80(3) ?
O5 K1 3_676 2.8014(10) ?
O5 H5C . 0.80(3) ?
O5 H5D . 0.87(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A O12 2_546 0.81(2) 1.80(2) 2.6054(12) 175(2)
O1 H1B O62 3_666 0.83(2) 1.81(2) 2.6262(12) 170(2)
O2 H2C O42 2_656 0.85(2) 1.82(2) 2.6614(13) 171.0(19)
O2 H2D O3 . 0.83(2) 1.81(2) 2.6321(14) 169(2)
O3 H3A O4 1_655 0.87(3) 1.94(3) 2.7710(15) 160(2)
O3 H3B O41 2_656 0.87(3) 2.38(3) 3.1280(14) 145(2)
O3 H3B O31 2_656 0.87(3) 2.48(3) 3.2361(14) 146(2)
O4 H4A O32 4_575 0.86(2) 1.95(2) 2.7968(14) 165(2)
O4 H4B O32 2_556 0.80(3) 2.14(3) 2.9271(15) 169(2)
O5 H5C O31 2_656 0.80(3) 2.37(3) 3.1675(14) 174(3)
O5 H5D O12 . 0.87(2) 2.04(2) 2.9011(13) 170(2)
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
O12 C1 O11 Cr1 . . 170.22(8)
C2 C1 O11 Cr1 . . -12.35(14)
O12 C1 O11 K1 . . -27.05(15)
C2 C1 O11 K1 . . 150.38(8)
O61 Cr1 O11 C1 . . 163.23(9)
O31 Cr1 O11 C1 . . -16.91(9)
O1 Cr1 O11 C1 . . 73.62(9)
O2 Cr1 O11 C1 . . -106.24(9)
O61 Cr1 O11 K1 . . -3.51(3)
O31 Cr1 O11 K1 . . 176.35(3)
O1 Cr1 O11 K1 . . -93.11(3)
O2 Cr1 O11 K1 . . 87.03(3)
O61 K1 O11 C1 . . -163.02(10)
O5 K1 O11 C1 . . 38.39(9)
O5 K1 O11 C1 3_676 . -11.27(11)
O4 K1 O11 C1 . . -37.68(9)
O32 K1 O11 C1 4_675 . 118.59(9)
O42 K1 O11 C1 3_666 . -97.03(9)
O3 K1 O11 C1 . . 113.84(9)
O62 K1 O11 C1 . . -167.36(9)
C6 K1 O11 C1 . . -168.91(9)
K1 K1 O11 C1 3_676 . 17.50(9)
O61 K1 O11 Cr1 . . 3.13(3)
O5 K1 O11 Cr1 . . -155.47(4)
O5 K1 O11 Cr1 3_676 . 154.87(4)
O4 K1 O11 Cr1 . . 128.46(4)
O32 K1 O11 Cr1 4_675 . -75.27(5)
O42 K1 O11 Cr1 3_666 . 69.11(4)
O3 K1 O11 Cr1 . . -80.02(4)
O62 K1 O11 Cr1 . . -1.22(3)
C6 K1 O11 Cr1 . . -2.77(3)
K1 K1 O11 Cr1 3_676 . -176.36(3)
O12 C1 C2 C3 . . -138.93(11)
O11 C1 C2 C3 . . 43.59(15)
C1 C2 C3 O32 . . 147.03(11)
C1 C2 C3 O31 . . -35.60(16)
O32 C3 O31 Cr1 . . 174.74(8)
C2 C3 O31 Cr1 . . -2.52(14)
O11 Cr1 O31 C3 . . 24.78(9)
O41 Cr1 O31 C3 . . -155.00(9)
O1 Cr1 O31 C3 . . -66.20(9)
O2 Cr1 O31 C3 . . 111.71(9)
O31 C3 O32 K1 . 4_576 -153.28(8)
C2 C3 O32 K1 . 4_576 24.03(16)
O42 C4 O41 Cr1 . . -162.33(9)
C5 C4 O41 Cr1 . . 21.19(15)
O61 Cr1 O41 C4 . . 7.43(10)
O31 Cr1 O41 C4 . . -172.43(10)
O1 Cr1 O41 C4 . . 97.06(10)
O2 Cr1 O41 C4 . . -83.03(10)
O41 C4 O42 K1 . 3_666 112.13(10)
C5 C4 O42 K1 . 3_666 -71.33(12)
O42 C4 C5 C6 . . 137.36(12)
O41 C4 C5 C6 . . -45.96(17)
C4 C5 C6 O62 . . -147.63(12)
C4 C5 C6 O61 . . 34.18(17)
C4 C5 C6 K1 . . 90.8(2)
O61 K1 C6 O62 . . 162.98(11)
O5 K1 C6 O62 . . -149.45(7)
O5 K1 C6 O62 3_676 . 21.83(9)
O4 K1 C6 O62 . . 122.44(7)
O32 K1 C6 O62 4_675 . -42.28(7)
O42 K1 C6 O62 3_666 . 52.78(7)
O3 K1 C6 O62 . . -116.08(7)
O11 K1 C6 O62 . . 175.83(7)
O5 K1 C6 O61 . . 47.56(8)
O5 K1 C6 O61 3_676 . -141.16(7)
O4 K1 C6 O61 . . -40.55(8)
O32 K1 C6 O61 4_675 . 154.74(7)
O42 K1 C6 O61 3_666 . -110.20(7)
O3 K1 C6 O61 . . 80.94(7)
O62 K1 C6 O61 . . -162.98(11)
O11 K1 C6 O61 . . 12.85(6)
O61 K1 C6 C5 . . -68.2(2)
O5 K1 C6 C5 . . -20.6(2)
O5 K1 C6 C5 3_676 . 150.6(2)
O4 K1 C6 C5 . . -108.7(2)
O32 K1 C6 C5 4_675 . 86.5(2)
O42 K1 C6 C5 3_666 . -178.4(2)
O3 K1 C6 C5 . . 12.7(2)
O62 K1 C6 C5 . . 128.8(2)
O11 K1 C6 C5 . . -55.3(2)
O62 C6 O61 Cr1 . . -177.06(8)
C5 C6 O61 Cr1 . . 1.11(15)
K1 C6 O61 Cr1 . . -158.26(11)
O62 C6 O61 K1 . . -18.81(12)
C5 C6 O61 K1 . . 159.37(9)
O11 Cr1 O61 C6 . . 160.60(10)
O41 Cr1 O61 C6 . . -19.63(10)
O1 Cr1 O61 C6 . . -108.42(10)
O2 Cr1 O61 C6 . . 73.67(10)
O11 Cr1 O61 K1 . . 4.70(4)
O41 Cr1 O61 K1 . . -175.53(4)
O1 Cr1 O61 K1 . . 95.67(4)
O2 Cr1 O61 K1 . . -82.24(4)
O5 K1 O61 C6 . . -142.43(7)
O5 K1 O61 C6 3_676 . 70.78(11)
O4 K1 O61 C6 . . 144.47(7)
O32 K1 O61 C6 4_675 . -27.23(7)
O42 K1 O61 C6 3_666 . 68.68(7)
O3 K1 O61 C6 . . -91.46(7)
O62 K1 O61 C6 . . 9.18(6)
O11 K1 O61 C6 . . -164.42(8)
K1 K1 O61 C6 3_676 . -163.19(6)
O5 K1 O61 Cr1 . . 18.44(6)
O5 K1 O61 Cr1 3_676 . -128.36(7)
O4 K1 O61 Cr1 . . -54.67(5)
O32 K1 O61 Cr1 4_675 . 133.64(4)
O42 K1 O61 Cr1 3_666 . -130.46(4)
O3 K1 O61 Cr1 . . 69.40(4)
O62 K1 O61 Cr1 . . 170.04(6)
O11 K1 O61 Cr1 . . -3.55(3)
C6 K1 O61 Cr1 . . 160.86(10)
K1 K1 O61 Cr1 3_676 . -2.32(9)
O61 C6 O62 K1 . . 15.47(10)
C5 C6 O62 K1 . . -162.69(10)
O61 K1 O62 C6 . . -9.10(6)
O5 K1 O62 C6 . . 47.48(10)
O5 K1 O62 C6 3_676 . -164.85(7)
O4 K1 O62 C6 . . -70.83(8)
O32 K1 O62 C6 4_675 . 136.13(7)
O42 K1 O62 C6 3_666 . -122.99(7)
O3 K1 O62 C6 . . 59.42(7)
O11 K1 O62 C6 . . -4.01(7)
K1 K1 O62 C6 3_676 . 161.49(6)
O61 K1 O5 K1 . 3_676 -167.61(3)
O5 K1 O5 K1 3_676 3_676 0.0
O4 K1 O5 K1 . 3_676 -73.84(4)
O32 K1 O5 K1 4_675 3_676 71.74(3)
O42 K1 O5 K1 3_666 3_676 -40.64(6)
O3 K1 O5 K1 . 3_676 140.55(4)
O62 K1 O5 K1 . 3_676 153.32(4)
O11 K1 O5 K1 . 3_676 -148.80(4)
C6 K1 O5 K1 . 3_676 174.87(3)
