#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006365.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_2006365
loop_
_publ_author_name
'Borrmann, H.'
'Pirani, A. M.'
'Schrobilgen, G. J.'
_publ_contact_author
;
        Prof Gary J. Schrobilgen
        Department of Chemistry
        McMaster University
        Hamilton, Ontario L8S 4M1
        Canada
;
_publ_section_title
;
 [2,2,2-Crypt-K]~2~[Cr~2~(CO)~10~]: the First Dinuclear Metal
 Decacarbonyl Dianion Structure with an Eclipsed Geometry
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1007
_journal_page_last               1010
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[K (C18 H36 N2 O6)]2 [Cr (C O)10]'
_chemical_formula_sum            'C46 H72 Cr2 K2 N4 O22'
_chemical_formula_weight         1215.28
_chemical_name_systematic
;
 Bis[4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane-
 potassium(+1)] eclipsed-decacarbonyldichromate(2-).
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                87.34(3)
_cell_angle_beta                 85.66(3)
_cell_angle_gamma                88.21(3)
_cell_formula_units_Z            2
_cell_length_a                   11.140(2)
_cell_length_b                   12.358(2)
_cell_length_c                   20.727(4)
_cell_measurement_reflns_used    1727
_cell_measurement_temperature    150(2)
_cell_volume                     2841.1(9)
_computing_cell_refinement       'IPDS Package'
_computing_data_collection       'IPDS Package (STOE, 1995)'
_computing_data_reduction        'IPDS Package'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1995)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device
;
 STOE Imaging Plate Diffractometer System (IPDS)
;
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34650
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        none
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.411
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.989
_refine_ls_goodness_of_fit_obs   1.012
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_restrained_S_obs      1.012
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.7030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0833
_refine_ls_wR_factor_obs         0.0767
_reflns_number_observed          11718
_reflns_number_total             13846
_reflns_observed_criterion       >2\s(I)
_[local]_cod_data_source_file    br1178.cif
_[local]_cod_data_source_block   cr2
_cod_database_code               2006365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cr1 0.01962(11) 0.02139(10) 0.01743(10) -0.00153(7) -0.00168(7) 0.00130(7)
C11 0.0301(8) 0.0283(7) 0.0262(7) 0.0014(5) -0.0085(5) 0.0029(5)
O11 0.0632(9) 0.0280(6) 0.0430(7) 0.0031(5) -0.0155(6) -0.0072(5)
C12 0.0287(9) 0.0342(7) 0.0230(7) 0.0004(5) 0.0002(5) 0.0054(5)
O12 0.0246(7) 0.0658(9) 0.0473(7) 0.0029(5) 0.0001(5) 0.0136(6)
C13 0.0205(7) 0.0315(7) 0.0260(7) -0.0032(5) 0.0043(5) -0.0007(5)
O13 0.0387(7) 0.0331(6) 0.0485(7) -0.0103(5) 0.0109(5) -0.0139(5)
C14 0.0279(8) 0.0253(6) 0.0203(6) -0.0029(5) -0.0025(5) 0.0003(5)
O14 0.0248(7) 0.0491(7) 0.0373(6) 0.0016(5) -0.0045(4) -0.0015(5)
C15 0.0194(7) 0.0246(6) 0.0243(6) -0.0015(5) -0.0014(5) -0.0014(5)
O15 0.0336(6) 0.0354(5) 0.0224(5) -0.0031(4) -0.0043(4) 0.0060(4)
Cr2 0.02028(12) 0.01749(9) 0.01960(10) 0.00013(7) -0.00175(7) -0.00317(7)
C21 0.0308(8) 0.0245(6) 0.0253(7) 0.0004(5) 0.0044(5) -0.0026(5)
O21 0.0628(9) 0.0311(6) 0.0304(6) 0.0089(5) 0.0060(5) 0.0071(5)
C22 0.0306(9) 0.0419(8) 0.0265(7) -0.0013(6) -0.0028(6) -0.0141(6)
O22 0.0250(8) 0.0867(11) 0.0498(8) -0.0081(6) -0.0012(5) -0.0306(7)
C23 0.0389(9) 0.0225(6) 0.0337(8) 0.0012(5) -0.0100(6) -0.0048(5)
O23 0.0780(10) 0.0306(6) 0.0435(7) -0.0016(6) -0.0227(7) 0.0092(5)
C24 0.0304(9) 0.0227(6) 0.0313(7) -0.0023(5) 0.0011(5) -0.0076(5)
O24 0.0260(7) 0.0479(7) 0.0712(9) -0.0075(5) 0.0086(6) -0.0254(6)
C25 0.0179(7) 0.0201(6) 0.0243(6) 0.0013(4) -0.0023(4) -0.0002(5)
O25 0.0299(6) 0.0259(5) 0.0315(5) 0.0023(4) -0.0044(4) -0.0103(4)
K1 0.01704(14) 0.01808(12) 0.01774(12) 0.00013(9) -0.00251(9) 0.00004(9)
N100 0.0186(6) 0.0202(5) 0.0271(6) -0.0017(4) -0.0047(4) 0.0039(4)
C101 0.0245(8) 0.0240(6) 0.0334(7) -0.0084(5) -0.0064(5) 0.0028(5)
C102 0.0342(9) 0.0280(7) 0.0263(7) -0.0083(5) -0.0116(6) 0.0013(5)
O103 0.0303(6) 0.0265(5) 0.0174(4) -0.0045(4) -0.0040(4) -0.0022(3)
C104 0.0500(10) 0.0314(7) 0.0178(6) -0.0151(6) 0.0022(6) -0.0076(5)
C105 0.0457(9) 0.0190(6) 0.0227(7) -0.0040(5) 0.0103(6) -0.0036(5)
O106 0.0290(5) 0.0190(4) 0.0219(4) 0.0016(3) -0.0024(4) -0.0022(3)
C107 0.0292(9) 0.0405(8) 0.0303(8) 0.0106(6) -0.0015(6) -0.0117(6)
C108 0.0208(8) 0.0464(9) 0.0245(7) -0.0017(6) 0.0045(5) -0.0070(6)
N109 0.0170(6) 0.0249(5) 0.0199(5) 0.0007(4) -0.0005(4) -0.0021(4)
C110 0.0173(7) 0.0260(6) 0.0301(7) -0.0037(5) -0.0028(5) -0.0008(5)
C111 0.0200(7) 0.0276(7) 0.0334(8) -0.0053(5) 0.0021(5) 0.0053(5)
O112 0.0171(5) 0.0196(4) 0.0251(5) -0.0012(3) -0.0008(3) 0.0029(3)
C113 0.0257(7) 0.0169(6) 0.0286(7) -0.0029(5) -0.0061(5) 0.0024(5)
C114 0.0245(7) 0.0152(6) 0.0339(7) 0.0014(5) -0.0079(5) -0.0036(5)
O115 0.0179(5) 0.0154(4) 0.0316(5) -0.0006(3) -0.0029(3) -0.0011(3)
C116 0.0172(7) 0.0226(6) 0.0435(9) 0.0037(5) -0.0013(5) 0.0031(6)
C117 0.0161(8) 0.0263(7) 0.0427(9) -0.0019(5) -0.0101(5) 0.0090(6)
C118 0.0158(7) 0.0314(7) 0.0323(7) -0.0001(5) 0.0020(5) 0.0026(5)
C119 0.0209(7) 0.0277(7) 0.0253(7) -0.0046(5) 0.0021(5) 0.0054(5)
O120 0.0197(5) 0.0242(4) 0.0234(5) -0.0022(3) -0.0014(3) 0.0080(3)
C121 0.0269(8) 0.0235(6) 0.0219(6) -0.0009(5) -0.0022(5) 0.0082(5)
C122 0.0280(8) 0.0230(6) 0.0186(6) 0.0003(5) -0.0049(5) 0.0037(5)
O123 0.0202(5) 0.0300(5) 0.0190(4) -0.0039(3) -0.0046(3) 0.0013(3)
C124 0.0194(7) 0.0301(7) 0.0258(7) -0.0009(5) -0.0086(5) 0.0016(5)
C125 0.0166(7) 0.0292(7) 0.0304(7) 0.0044(5) -0.0038(5) -0.0011(5)
K2 0.01582(13) 0.01908(12) 0.01788(12) 0.00030(9) -0.00203(9) 0.00125(9)
N200 0.0175(6) 0.0230(5) 0.0332(6) -0.0021(4) -0.0049(4) 0.0050(4)
C201 0.0166(8) 0.0303(7) 0.0522(10) -0.0015(5) -0.0117(6) 0.0111(6)
C202 0.0170(8) 0.0263(7) 0.0510(10) 0.0050(5) 0.0016(6) 0.0056(6)
O203 0.0177(5) 0.0196(4) 0.0277(5) 0.0013(3) -0.0005(3) -0.0032(3)
C204 0.0293(8) 0.0239(6) 0.0273(7) 0.0044(5) -0.0010(5) -0.0079(5)
C205 0.0279(8) 0.0175(6) 0.0299(7) -0.0012(5) -0.0053(5) -0.0032(5)
O206 0.0198(5) 0.0215(4) 0.0288(5) -0.0023(3) 0.0000(4) 0.0035(4)
C207 0.0200(8) 0.0293(7) 0.0391(8) -0.0069(5) -0.0027(5) 0.0082(6)
C208 0.0184(8) 0.0343(8) 0.0452(9) -0.0082(5) -0.0088(6) 0.0067(6)
N209 0.0160(6) 0.0306(6) 0.0335(6) -0.0003(4) -0.0027(4) 0.0072(5)
C210 0.0177(9) 0.0515(10) 0.0392(9) 0.0004(6) 0.0061(6) 0.0054(7)
C211 0.0322(10) 0.0450(9) 0.0396(9) 0.0169(7) 0.0063(7) -0.0036(7)
O212 0.0292(6) 0.0251(5) 0.0281(5) 0.0046(4) 0.0032(4) -0.0037(4)
C213 0.0580(11) 0.0255(7) 0.0242(7) -0.0036(7) 0.0151(7) -0.0055(6)
C214 0.0603(12) 0.0447(9) 0.0174(7) -0.0154(8) -0.0007(7) -0.0065(6)
O215 0.0339(6) 0.0347(5) 0.0193(5) -0.0050(4) -0.0067(4) -0.0037(4)
C216 0.0408(10) 0.0431(9) 0.0366(9) -0.0074(7) -0.0208(7) -0.0060(7)
C217 0.0249(9) 0.0323(8) 0.0467(9) -0.0097(6) -0.0109(6) -0.0009(6)
C218 0.0163(8) 0.0368(8) 0.0397(8) 0.0014(5) 0.0031(5) 0.0069(6)
C219 0.0208(8) 0.0337(8) 0.0334(8) -0.0025(5) 0.0045(5) 0.0100(6)
O220 0.0186(5) 0.0306(5) 0.0286(5) 0.0005(4) 0.0005(4) 0.0137(4)
C221 0.0274(8) 0.0287(7) 0.0234(7) 0.0046(5) 0.0014(5) 0.0117(5)
C222 0.0343(8) 0.0250(6) 0.0175(6) 0.0052(5) -0.0055(5) -0.0007(5)
O223 0.0198(5) 0.0267(5) 0.0210(4) -0.0027(3) -0.0062(3) 0.0007(3)
C224 0.0228(8) 0.0392(8) 0.0359(8) -0.0071(6) -0.0167(6) 0.0100(6)
C225 0.0157(8) 0.0393(8) 0.0482(10) 0.0025(5) -0.0066(6) 0.0131(7)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Cr1 0.51604(2) 0.55790(2) 0.432240(10) 0.01951(5) Uani d 1 Cr
C11 0.51043(14) 0.41716(12) 0.40104(7) 0.0281(3) Uani d 1 C
O11 0.51095(13) 0.33435(9) 0.37749(6) 0.0441(3) Uani d 1 O
C12 0.68410(14) 0.54055(12) 0.43357(7) 0.0290(3) Uani d 1 C
O12 0.78810(11) 0.53464(12) 0.43139(6) 0.0466(3) Uani d 1 O
C13 0.53220(13) 0.69097(12) 0.47053(7) 0.0263(3) Uani d 1 C
O13 0.54717(11) 0.77526(9) 0.49016(6) 0.0402(3) Uani d 1 O
C14 0.34707(13) 0.57314(11) 0.44049(6) 0.0245(3) Uani d 1 C
O14 0.24402(10) 0.58820(10) 0.44082(6) 0.0370(3) Uani d 1 O
C15 0.52034(12) 0.62104(11) 0.35131(6) 0.0228(3) Uani d 1 C
O15 0.52048(10) 0.66209(9) 0.29940(5) 0.0306(2) Uani d 1 O
Cr2 0.50453(2) 0.92173(2) 0.943960(10) 0.01905(5) Uani d 1 Cr
C21 0.52886(14) 0.81648(11) 1.01055(7) 0.0272(3) Uani d 1 C
O21 0.54730(13) 0.74687(9) 1.04832(6) 0.0424(3) Uani d 1 O
C22 0.33652(15) 0.91110(13) 0.95872(7) 0.0326(3) Uani d 1 C
O22 0.23396(12) 0.89839(13) 0.96486(7) 0.0529(4) Uani d 1 O
C23 0.48403(15) 1.03500(11) 0.88165(8) 0.0313(3) Uani d 1 C
O23 0.47214(14) 1.09898(10) 0.83978(7) 0.0501(3) Uani d 1 O
C24 0.67145(14) 0.94262(11) 0.93698(7) 0.0281(3) Uani d 1 C
O24 0.77467(11) 0.94986(11) 0.93015(7) 0.0481(3) Uani d 1 O
C25 0.51089(12) 0.82301(10) 0.88178(6) 0.0208(2) Uani d 1 C
O25 0.51384(10) 0.76068(8) 0.84106(5) 0.0288(2) Uani d 1 O
K1 0.95607(2) 0.47663(2) 0.834300(10) 0.01760(6) Uani d 1 K
N100 1.22009(10) 0.51179(9) 0.82422(6) 0.0219(2) Uani d 1 N
C101 1.24464(14) 0.61094(11) 0.85751(7) 0.0270(3) Uani d 1 C
C102 1.17454(14) 0.62154(12) 0.92229(7) 0.0290(3) Uani d 1 C
O103 1.04882(9) 0.62801(8) 0.91364(4) 0.0245(2) Uani d 1 O
C104 0.9808(2) 0.65453(13) 0.97217(7) 0.0328(3) Uani d 1 C
C105 0.8498(2) 0.66322(11) 0.96180(7) 0.0296(3) Uani d 1 C
O106 0.80996(9) 0.56275(7) 0.94172(4) 0.0232(2) Uani d 1 O
C107 0.68343(15) 0.56786(14) 0.93549(8) 0.0333(3) Uani d 1 C
C108 0.64383(14) 0.46368(14) 0.90976(7) 0.0307(3) Uani d 1 C
N109 0.69524(10) 0.44205(9) 0.84391(5) 0.0206(2) Uani d 1 N
C110 0.67206(13) 0.32924(11) 0.82937(7) 0.0244(3) Uani d 1 C
C111 0.74670(13) 0.24554(12) 0.86528(8) 0.0273(3) Uani d 1 C
O112 0.87102(8) 0.26193(7) 0.84790(4) 0.0207(2) Uani d 1 O
C113 0.94466(13) 0.18239(10) 0.87925(7) 0.0236(3) Uani d 1 C
C114 1.07259(13) 0.19370(10) 0.85301(7) 0.0242(3) Uani d 1 C
O115 1.11343(8) 0.29895(7) 0.86385(5) 0.0216(2) Uani d 1 O
C116 1.23542(13) 0.30966(11) 0.83822(8) 0.0280(3) Uani d 1 C
C117 1.28095(14) 0.41781(11) 0.85514(8) 0.0283(3) Uani d 1 C
C118 1.26523(13) 0.52399(12) 0.75565(7) 0.0268(3) Uani d 1 C
C119 1.18811(13) 0.59857(11) 0.71525(7) 0.0249(3) Uani d 1 C
O120 1.07152(9) 0.55458(7) 0.71483(5) 0.0227(2) Uani d 1 O
C121 1.00006(13) 0.61663(11) 0.67173(7) 0.0244(3) Uani d 1 C
C122 0.88243(13) 0.56335(11) 0.66855(6) 0.0232(3) Uani d 1 C
O123 0.82086(9) 0.55877(8) 0.73139(4) 0.0229(2) Uani d 1 O
C124 0.70262(13) 0.51932(12) 0.72934(7) 0.0248(3) Uani d 1 C
C125 0.63932(13) 0.51687(12) 0.79656(7) 0.0254(3) Uani d 1 C
H10A 1.2273(15) 0.6752(14) 0.8292(8) 0.024(4) Uiso d 1 H
H10B 1.3316(18) 0.6168(15) 0.8640(9) 0.034(5) Uiso d 1 H
H10C 1.1995(16) 0.6898(15) 0.9399(9) 0.031(4) Uiso d 1 H
H10D 1.1882(17) 0.5625(16) 0.9518(9) 0.034(5) Uiso d 1 H
H10E 0.9951(19) 0.6005(17) 1.0063(10) 0.046(6) Uiso d 1 H
H10F 1.0063(18) 0.7258(16) 0.9862(10) 0.042(5) Uiso d 1 H
H10G 0.8038(16) 0.6838(14) 1.0012(9) 0.031(4) Uiso d 1 H
H10H 0.8334(17) 0.7201(15) 0.9290(9) 0.036(5) Uiso d 1 H
H10I 0.6675(19) 0.6315(17) 0.9069(10) 0.045(6) Uiso d 1 H
H10J 0.6399(19) 0.5770(16) 0.9789(10) 0.045(5) Uiso d 1 H
H10K 0.6704(19) 0.4051(16) 0.9396(10) 0.042(5) Uiso d 1 H
H10L 0.556(2) 0.4649(17) 0.9097(10) 0.049(6) Uiso d 1 H
H11A 0.5916(16) 0.3136(13) 0.8397(8) 0.023(4) Uiso d 1 H
H11B 0.6904(16) 0.3216(14) 0.7830(9) 0.028(4) Uiso d 1 H
H11C 0.7265(18) 0.1715(16) 0.8552(9) 0.038(5) Uiso d 1 H
H11D 0.7341(18) 0.2464(16) 0.9111(10) 0.041(5) Uiso d 1 H
H11E 0.9186(15) 0.1117(13) 0.8722(8) 0.022(4) Uiso d 1 H
H11F 0.9392(16) 0.1894(14) 0.9242(9) 0.027(4) Uiso d 1 H
H11G 1.1247(16) 0.1390(14) 0.8767(9) 0.030(4) Uiso d 1 H
H11H 1.0790(15) 0.1805(14) 0.8083(9) 0.027(4) Uiso d 1 H
H11I 1.2373(16) 0.3032(14) 0.7917(9) 0.032(5) Uiso d 1 H
H11J 1.2859(18) 0.2518(15) 0.8571(9) 0.037(5) Uiso d 1 H
H11K 1.3662(19) 0.4165(15) 0.8439(9) 0.039(5) Uiso d 1 H
H11L 1.2688(16) 0.4230(15) 0.8996(10) 0.032(5) Uiso d 1 H
H11M 1.3448(18) 0.5492(15) 0.7508(9) 0.035(5) Uiso d 1 H
H11N 1.2721(16) 0.4548(15) 0.7358(9) 0.029(4) Uiso d 1 H
H10O 1.2275(18) 0.6030(15) 0.6718(10) 0.037(5) Uiso d 1 H
H10P 1.1780(18) 0.6737(16) 0.7299(9) 0.038(5) Uiso d 1 H
H12A 1.0415(17) 0.6200(15) 0.6290(9) 0.036(5) Uiso d 1 H
H12B 0.9846(15) 0.6912(14) 0.6860(8) 0.027(4) Uiso d 1 H
H12C 0.8344(16) 0.6033(14) 0.6380(8) 0.027(4) Uiso d 1 H
H12D 0.8957(15) 0.4901(14) 0.6514(8) 0.025(4) Uiso d 1 H
H12E 0.6556(17) 0.5668(14) 0.7009(9) 0.031(5) Uiso d 1 H
H12F 0.7067(14) 0.4467(13) 0.7099(8) 0.020(4) Uiso d 1 H
H12G 0.5528(19) 0.4978(16) 0.7906(10) 0.041(5) Uiso d 1 H
H12H 0.6386(16) 0.5887(15) 0.8121(9) 0.029(4) Uiso d 1 H
K2 1.02570(2) 0.97284(2) 0.660590(10) 0.01763(6) Uani d 1 K
N200 0.75841(11) 0.94486(9) 0.66455(6) 0.0246(2) Uani d 1 N
C201 0.70563(15) 1.04294(12) 0.63448(9) 0.0329(3) Uani d 1 C
C202 0.74403(14) 1.14716(12) 0.66070(9) 0.0320(3) Uani d 1 C
O203 0.87061(8) 1.15753(7) 0.64835(5) 0.0217(2) Uani d 1 O
C204 0.91152(14) 1.24552(11) 0.68203(7) 0.0268(3) Uani d 1 C
C205 1.03746(13) 1.27109(10) 0.65802(7) 0.0249(3) Uani d 1 C
O206 1.11490(9) 1.18031(7) 0.67171(5) 0.0236(2) Uani d 1 O
C207 1.23415(14) 1.19785(12) 0.64392(8) 0.0296(3) Uani d 1 C
C208 1.31886(14) 1.11348(13) 0.67186(9) 0.0324(3) Uani d 1 C
N209 1.29268(11) 1.00203(10) 0.65576(6) 0.0269(2) Uani d 1 N
C210 1.34380(15) 0.9818(2) 0.58979(8) 0.0368(4) Uani d 1 C
C211 1.2969(2) 0.8830(2) 0.56119(9) 0.0397(4) Uani d 1 C
O212 1.17235(10) 0.89776(8) 0.55266(5) 0.0278(2) Uani d 1 O
C213 1.1277(2) 0.80518(13) 0.52470(8) 0.0366(4) Uani d 1 C
C214 0.9985(2) 0.8233(2) 0.51352(7) 0.0405(4) Uani d 1 C
O215 0.92914(10) 0.83475(8) 0.57359(5) 0.0289(2) Uani d 1 O
C216 0.8046(2) 0.84295(15) 0.56374(9) 0.0390(4) Uani d 1 C
C217 0.7322(2) 0.84981(13) 0.62827(9) 0.0340(3) Uani d 1 C
C218 0.71031(14) 0.92840(13) 0.73249(8) 0.0315(3) Uani d 1 C
C219 0.78665(14) 0.85093(13) 0.77153(8) 0.0300(3) Uani d 1 C
O220 0.90298(9) 0.89452(8) 0.77327(5) 0.0265(2) Uani d 1 O
C221 0.97165(14) 0.83351(12) 0.81816(7) 0.0272(3) Uani d 1 C
C222 1.08879(14) 0.88580(11) 0.82299(6) 0.0255(3) Uani d 1 C
O223 1.15873(9) 0.88182(8) 0.76268(4) 0.0223(2) Uani d 1 O
C224 1.27603(14) 0.92097(14) 0.76837(8) 0.0321(3) Uani d 1 C
C225 1.34464(14) 0.92420(14) 0.70280(9) 0.0347(3) Uani d 1 C
H20A 0.622(2) 1.0463(17) 0.6417(10) 0.051(6) Uiso d 1 H
H20B 0.732(2) 1.0436(17) 0.5877(11) 0.051(6) Uiso d 1 H
H20C 0.7006(18) 1.2092(16) 0.6401(10) 0.042(5) Uiso d 1 H
H20D 0.7280(16) 1.1491(14) 0.7063(9) 0.030(4) Uiso d 1 H
H20E 0.9081(16) 1.2273(14) 0.7262(9) 0.030(4) Uiso d 1 H
H20F 0.8552(17) 1.3081(15) 0.6767(9) 0.031(4) Uiso d 1 H
H20G 1.0577(16) 1.3330(15) 0.6795(9) 0.031(4) Uiso d 1 H
H20H 1.0391(15) 1.2918(13) 0.6097(8) 0.024(4) Uiso d 1 H
H20I 1.2347(16) 1.1968(14) 0.5976(9) 0.030(4) Uiso d 1 H
H20J 1.2595(19) 1.2671(17) 0.6534(10) 0.043(5) Uiso d 1 H
H20K 1.3138(17) 1.1203(15) 0.7196(10) 0.037(5) Uiso d 1 H
H20L 1.4010(19) 1.1322(15) 0.6543(10) 0.039(5) Uiso d 1 H
H21A 1.3243(19) 1.0465(17) 0.5620(10) 0.043(5) Uiso d 1 H
H21B 1.430(2) 0.9725(18) 0.5903(11) 0.056(6) Uiso d 1 H
H21C 1.307(2) 0.8192(18) 0.5870(11) 0.049(6) Uiso d 1 H
H21D 1.346(2) 0.8724(18) 0.5189(11) 0.054(6) Uiso d 1 H
H21E 1.1716(19) 0.7938(17) 0.4856(11) 0.045(6) Uiso d 1 H
H21F 1.145(2) 0.7439(18) 0.5525(11) 0.050(6) Uiso d 1 H
H21G 0.976(2) 0.7584(19) 0.4939(11) 0.058(6) Uiso d 1 H
H21H 0.9849(18) 0.8873(17) 0.4846(10) 0.041(5) Uiso d 1 H
H21I 0.7917(18) 0.9076(17) 0.5329(10) 0.045(6) Uiso d 1 H
H21J 0.782(2) 0.7784(19) 0.5423(11) 0.057(6) Uiso d 1 H
H21K 0.7492(17) 0.7817(16) 0.6569(10) 0.037(5) Uiso d 1 H
H21L 0.650(2) 0.8515(18) 0.6205(11) 0.052(6) Uiso d 1 H
H21M 0.7011(18) 0.9975(17) 0.7553(10) 0.043(5) Uiso d 1 H
H21N 0.633(2) 0.8973(17) 0.7354(10) 0.047(6) Uiso d 1 H
H21O 0.7949(18) 0.7775(16) 0.7510(10) 0.040(5) Uiso d 1 H
H21P 0.7466(18) 0.8450(15) 0.8144(10) 0.038(5) Uiso d 1 H
H22A 0.9870(17) 0.7611(15) 0.8049(9) 0.035(5) Uiso d 1 H
H22B 0.9274(18) 0.8318(15) 0.8620(10) 0.038(5) Uiso d 1 H
H22C 1.0718(17) 0.9592(16) 0.8345(9) 0.035(5) Uiso d 1 H
H22D 1.1306(17) 0.8495(15) 0.8563(9) 0.032(5) Uiso d 1 H
H22E 1.2674(19) 0.9927(18) 0.7888(10) 0.047(6) Uiso d 1 H
H22F 1.3155(19) 0.8720(17) 0.7978(10) 0.044(5) Uiso d 1 H
H22G 1.3483(18) 0.8521(17) 0.6857(10) 0.039(5) Uiso d 1 H
H22H 1.427(2) 0.9451(17) 0.7115(11) 0.052(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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
_geom_angle_publ_flag
C11 Cr1 C12 . 89.21(7) yes
C11 Cr1 C13 . 173.55(6) yes
C11 Cr1 C14 . 92.36(7) yes
C11 Cr1 C15 . 92.71(6) yes
C12 Cr1 C13 . 86.62(7) yes
C12 Cr1 C14 . 173.94(6) yes
C12 Cr1 C15 . 95.02(7) yes
C13 Cr1 C14 . 91.29(7) yes
C13 Cr1 C15 . 92.56(6) yes
C14 Cr1 C15 . 90.75(7) yes
C15 Cr1 Cr1 2_666 174.3(6) yes
O11 C11 Cr1 . 174.72(14) yes
O12 C12 Cr1 . 175.86(13) yes
O13 C13 Cr1 . 175.08(12) yes
O14 C14 Cr1 . 174.14(12) yes
O15 C15 Cr1 . 178.55(12) yes
C21 Cr2 C22 . 90.90(8) yes
C21 Cr2 C23 . 175.56(6) yes
C21 Cr2 C24 . 88.19(7) yes
C21 Cr2 C25 . 93.46(6) yes
C22 Cr2 C23 . 90.43(8) yes
C22 Cr2 C24 . 173.62(6) yes
C22 Cr2 C25 . 92.03(7) yes
C23 Cr2 C24 . 90.02(8) yes
C23 Cr2 C25 . 90.72(6) yes
C24 Cr2 C25 . 94.32(7) yes
C25 Cr2 Cr2 2_677 176.5(6) yes
O21 C21 Cr2 . 175.22(12) yes
O22 C22 Cr2 . 175.06(13) yes
O23 C23 Cr2 . 174.86(13) yes
O24 C24 Cr2 . 175.59(12) yes
O25 C25 Cr2 . 178.80(12) yes
O103 K1 N100 . 61.05(4) no
O103 K1 O106 . 59.20(3) no
O103 K1 N109 . 119.03(4) no
O103 K1 O112 . 137.46(3) no
O103 K1 O115 . 97.95(4) no
O103 K1 O120 . 97.24(4) no
O103 K1 O123 . 117.46(3) no
O106 K1 N100 . 119.00(4) no
O106 K1 N109 . 61.10(4) no
N109 K1 N100 . 179.85(3) no
O112 K1 N100 . 119.37(4) no
O112 K1 N109 . 60.67(4) no
O112 K1 O106 . 97.06(4) no
O112 K1 N109 . 60.67(4) no
O112 K1 O115 . 59.06(3) no
O115 K1 N100 . 61.47(3) no
O115 K1 O106 . 116.36(4) no
O115 K1 N109 . 118.60(4) no
O115 K1 O120 . 100.00(4) no
O120 K1 N100 . 60.30(4) no
O120 K1 O106 . 137.99(3) no
O120 K1 N109 . 119.55(4) no
O123 K1 O106 . 99.23(3) no
O123 K1 N109 . 61.77(4) no
O123 K1 O112 . 99.84(4) no
O123 K1 O115 . 139.50(3) no
O123 K1 O120 . 58.77(3) no
O123 K1 N100 . 118.09(4) no
C117 N100 C118 . 109.60(12) no
C117 N100 C101 . 109.67(11) no
C118 N100 C101 . 109.23(11) no
C117 N100 K1 . 108.83(9) no
C118 N100 K1 . 110.10(8) no
C101 N100 K1 . 109.40(9) no
N100 C101 C102 . 114.14(12) no
O103 C102 C101 . 109.77(12) no
C102 O103 C104 . 111.27(11) no
C102 O103 K1 . 117.76(8) no
C104 O103 K1 . 118.57(8) no
O103 C104 C105 . 110.47(12) no
O106 C105 C104 . 109.93(12) no
C105 O106 C107 . 110.53(11) no
C105 O106 K1 . 113.73(8) no
C107 O106 K1 . 116.05(8) no
O106 C107 C108 . 109.96(12) no
N109 C108 C107 . 114.23(13) no
C108 N109 C110 . 109.33(12) no
C108 N109 C125 . 109.70(11) no
C110 N109 C125 . 109.57(11) no
C108 N109 K1 . 109.87(9) no
C110 N109 K1 . 109.84(8) no
C125 N109 K1 . 108.51(8) no
N109 C110 C111 . 114.05(12) no
O112 C111 C110 . 109.40(11) no
C111 O112 C113 . 111.21(10) no
C111 O112 K1 . 119.18(8) no
C113 O112 K1 . 117.24(7) no
O112 C113 C114 . 109.27(11) no
O115 C114 C113 . 110.39(11) no
C114 O115 C116 . 110.18(10) no
C114 O115 K1 . 116.67(8) no
C116 O115 K1 . 115.24(8) no
O115 C116 C117 . 109.60(12) no
N100 C117 C116 . 114.19(12) no
N100 C118 C119 . 113.92(12) no
O120 C119 C118 . 109.09(11) no
C121 O120 C119 . 110.74(10) no
C121 O120 K1 . 117.48(8) no
C119 O120 K1 . 118.44(8) no
O120 C121 C122 . 109.24(11) no
O123 C122 C121 . 109.26(11) no
C124 O123 C122 . 111.15(10) no
C124 O123 K1 . 116.89(8) no
C122 O123 K1 . 116.34(8) no
O123 C124 C125 . 109.77(11) no
N109 C125 C124 . 114.57(11) no
O203 K2 N200 . 60.41(4) no
O203 K2 N209 . 119.27(4) no
O203 K2 O212 . 121.20(4) no
O203 K2 O223 . 133.70(3) no
O206 K2 N200 . 119.26(4) no
O206 K2 O203 . 60.15(3) no
O206 K2 N209 . 60.50(4) no
O206 K2 O212 . 101.47(4) no
O206 K2 O215 . 143.56(3) no
O206 K2 O223 . 92.98(4) no
N209 K2 N200 . 179.56(3) no
O212 K2 N200 . 118.80(4) no
O212 K2 N209 . 61.03(4) no
O212 K2 O223 . 99.49(4) no
O215 K2 N200 . 60.10(4) no
O215 K2 O203 . 100.62(4) no
O215 K2 N209 . 119.82(4) no
O215 K2 O212 . 60.04(4) no
O215 K2 O223 . 119.62(3) no
O220 K2 N200 . 60.21(4) no
O220 K2 O203 . 93.69(4) no
O220 K2 O206 . 112.93(4) no
O220 K2 N209 . 120.20(4) no
O220 K2 O212 . 140.31(3) no
O220 K2 O215 . 98.01(4) no
O220 K2 O223 . 60.83(3) no
O223 K2 N200 . 119.98(4) no
O223 K2 N209 . 60.46(4) no
C201 N200 C217 . 109.91(12) no
C201 N200 C218 . 111.10(13) no
C217 N200 C218 . 109.13(12) no
C201 N200 K2 . 107.55(9) no
C217 N200 K2 . 109.87(9) no
C218 N200 K2 . 109.27(9) no
N200 C201 C202 . 114.42(13) no
O203 C202 C201 . 109.77(13) no
C202 O203 C204 . 110.52(11) no
C202 O203 K2 . 119.87(8) no
C204 O203 K2 . 111.10(8) no
O203 C204 C205 . 110.11(11) no
O206 C205 C204 . 109.29(11) no
C205 O206 C207 . 110.83(11) no
C205 O206 K2 . 117.76(8) no
C207 O206 K2 . 116.26(9) no
O206 C207 C208 . 109.20(12) no
N209 C208 C207 . 113.26(12) no
C210 N209 C225 . 110.33(13) no
C210 N209 C208 . 109.35(13) no
C225 N209 C208 . 109.64(13) no
C210 N209 K2 . 108.36(10) no
C225 N209 K2 . 108.85(9) no
C208 N209 K2 . 110.28(9) no
N209 C210 C211 . 114.34(14) no
O212 C211 C210 . 110.04(13) no
C211 O212 C213 . 110.35(13) no
C211 O212 K2 . 116.37(9) no
C213 O212 K2 . 114.15(9) no
O212 C213 C214 . 109.89(13) no
O215 C214 C213 . 110.26(13) no
C216 O215 C214 . 110.54(13) no
C216 O215 K2 . 119.43(9) no
C214 O215 K2 . 115.33(9) no
O215 C216 C217 . 109.79(13) no
N200 C217 C216 . 113.83(13) no
N200 C218 C219 . 113.20(12) no
O220 C219 C218 . 108.80(12) no
C219 O220 C221 . 110.73(11) no
C219 O220 K2 . 120.36(9) no
C221 O220 K2 . 116.90(8) no
O220 C221 C222 . 109.64(11) no
O223 C222 C221 . 109.84(11) no
C224 O223 C222 . 110.57(11) no
C224 O223 K2 . 117.72(8) no
C222 O223 K2 . 110.52(8) no
O223 C224 C225 . 109.43(13) no
N209 C225 C224 . 113.43(13) no
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 Cr1 2_666 3.0940(10) yes
Cr1 C11 . 1.888(2) yes
Cr1 C12 . 1.880(2) yes
Cr1 C13 . 1.8782(15) yes
Cr1 C14 . 1.882(2) yes
Cr1 C15 . 1.8148(14) yes
C11 O11 . 1.154(2) yes
C12 O12 . 1.156(2) yes
C13 O13 . 1.157(2) yes
C14 O14 . 1.157(2) yes
C15 O15 . 1.168(2) yes
Cr2 Cr2 2_677 3.0850(10) yes
Cr2 C21 . 1.881(2) yes
Cr2 C22 . 1.881(2) yes
Cr2 C23 . 1.881(2) yes
Cr2 C24 . 1.879(2) yes
Cr2 C25 . 1.8112(14) yes
C21 O21 . 1.160(2) yes
C22 O22 . 1.155(2) yes
C23 O23 . 1.159(2) yes
C24 O24 . 1.154(2) yes
C25 O25 . 1.167(2) yes
K1 N100 . 2.9769(13) no
K1 O103 . 2.8170(12) no
K1 O106 . 2.8815(13) no
K1 N109 . 2.9406(13) no
K1 O112 . 2.8397(11) no
K1 O115 . 2.8402(13) no
K1 O120 . 2.8439(13) no
K1 O123 . 2.8353(13) no
N100 C117 . 1.472(2) no
N100 C118 . 1.474(2) no
N100 C101 . 1.477(2) no
C101 C102 . 1.510(2) no
C102 O103 . 1.425(2) no
O103 C104 . 1.427(2) no
C104 C105 . 1.490(2) no
C105 O106 . 1.422(2) no
O106 C107 . 1.424(2) no
C107 C108 . 1.507(2) no
C108 N109 . 1.473(2) no
N109 C110 . 1.475(2) no
N109 C125 . 1.476(2) no
C110 C111 . 1.511(2) no
C111 O112 . 1.423(2) no
O112 C113 . 1.426(2) no
C113 C114 . 1.495(2) no
C114 O115 . 1.4244(15) no
O115 C116 . 1.429(2) no
C116 C117 . 1.510(2) no
C118 C119 . 1.509(2) no
C119 O120 . 1.424(2) no
O120 C121 . 1.423(2) no
C121 C122 . 1.492(2) no
C122 O123 . 1.425(2) no
O123 C124 . 1.423(2) no
C124 C125 . 1.513(2) no
K2 N200 . 3.0029(13) no
K2 O203 . 2.8329(12) no
K2 O206 . 2.8041(11) no
K2 N209 . 3.0007(13) no
K2 O212 . 2.8423(13) no
K2 O215 . 2.8311(13) no
K2 O220 . 2.7660(13) no
K2 O223 . 2.8441(13) no
N200 C201 . 1.464(2) no
N200 C217 . 1.472(2) no
N200 C218 . 1.476(2) no
C201 C202 . 1.507(2) no
C202 O203 . 1.423(2) no
O203 C204 . 1.424(2) no
C204 C205 . 1.491(2) no
C205 O206 . 1.425(2) no
O206 C207 . 1.426(2) no
C207 C208 . 1.509(2) no
C208 N209 . 1.475(2) no
N209 C210 . 1.470(2) no
N209 C225 . 1.474(2) no
C210 C211 . 1.507(3) no
C211 O212 . 1.417(2) no
O212 C213 . 1.426(2) no
C213 C214 . 1.484(3) no
C214 O215 . 1.425(2) no
O215 C216 . 1.417(2) no
C216 C217 . 1.513(3) no
C218 C219 . 1.509(2) no
C219 O220 . 1.422(2) no
O220 C221 . 1.423(2) no
C221 C222 . 1.486(2) no
C222 O223 . 1.424(2) no
O223 C224 . 1.422(2) no
C224 C225 . 1.507(2) no