#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/90/4319004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4319004
loop_
_publ_author_name
'Tapan Kanti Paine'
'Thomas Weyhermüller'
'Karl Wieghardt'
'Phalguni Chaudhuri'
_publ_section_title
;
 The Methanol-Methanolate CH3OH...OCH3-Bridging Ligand: Tuning of Exchange
 Coupling by Hydrogen Bonds in Dimethoxo-Bridged Dichromium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6538
_journal_page_last               6540
_journal_paper_doi               10.1021/ic0204068
_journal_volume                  41
_journal_year                    2002
_chemical_formula_structural     '[NBu4]+, [C60 H93 Cr2 O8 Se2]-, 0.5 MeOH'
_chemical_formula_sum            'C76.5 H131 Cr2 N O8.5 Se2'
_chemical_formula_weight         1462.74
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.88(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2757(8)
_cell_length_b                   29.351(3)
_cell_length_c                   13.910(10)
_cell_measurement_reflns_used    27423
_cell_measurement_temperature    100(2)
_cell_volume                     3970(3)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD, rotating anode'
_diffrn_measurement_method       '372 images at 1 deg. in ω and 120 sec.'
_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  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27423
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.8103
_exptl_absorpt_correction_type   'Gaussian, face indexed'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       'transparent patelet'
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7825
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.396
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_obs          0.0594
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0474P)²+8.9554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1915
_refine_ls_wR_factor_obs         0.1285
_reflns_number_observed          5596
_reflns_number_total             7907
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0204068_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+8.9554P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+8.9554P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3969.6(29)
_cod_original_formula_sum        'C76.50 H131 Cr2 N O8.50 Se2'
_cod_database_code               4319004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Se1 Se 0.52276(4) 0.675216(14) 0.40758(3) 0.02401(13) Uani 1 d . .
Cr1 Cr 0.77459(7) 0.69789(2) 0.46122(5) 0.0247(2) Uani 1 d . .
O1 O 0.7846(3) 0.65391(10) 0.3606(2) 0.0273(7) Uani 1 d . .
C1 C 0.6779(4) 0.63405(14) 0.2944(3) 0.0252(9) Uani 1 d . .
O2 O 0.7951(3) 0.65312(10) 0.5661(2) 0.0290(7) Uani 1 d . .
C2 C 0.5437(4) 0.63969(14) 0.2977(3) 0.0226(9) Uani 1 d . .
C3 C 0.4290(4) 0.61979(15) 0.2265(3) 0.0261(9) Uani 1 d . .
H3 H 0.3399(4) 0.62479(15) 0.2312(3) 0.031 Uiso 1 calc R .
C4 C 0.4442(4) 0.59308(15) 0.1498(3) 0.0259(9) Uani 1 d . .
C5 C 0.5787(4) 0.58621(15) 0.1477(3) 0.0270(10) Uani 1 d . .
H5 H 0.5905(4) 0.56722(15) 0.0958(3) 0.032 Uiso 1 calc R .
C6 C 0.6951(4) 0.60532(14) 0.2164(3) 0.0261(9) Uani 1 d . .
C7 C 0.8402(4) 0.5950(2) 0.2119(4) 0.0319(10) Uani 1 d . .
C8 C 0.9094(5) 0.6395(2) 0.1950(4) 0.0446(13) Uani 1 d . .
H8A H 0.9130(5) 0.6611(2) 0.2496(4) 0.067 Uiso 1 calc R .
H8B H 0.8562(5) 0.6528(2) 0.1294(4) 0.067 Uiso 1 calc R .
H8C H 1.0030(5) 0.6329(2) 0.1953(4) 0.067 Uiso 1 calc R .
C9 C 0.8361(5) 0.5621(2) 0.1258(4) 0.0402(12) Uani 1 d . .
H9A H 0.7817(5) 0.5755(2) 0.0607(4) 0.060 Uiso 1 calc R .
H9B H 0.7941(5) 0.5333(2) 0.1359(4) 0.060 Uiso 1 calc R .
H9C H 0.9300(5) 0.5564(2) 0.1255(4) 0.060 Uiso 1 calc R .
C10 C 0.9268(5) 0.5719(2) 0.3113(4) 0.0413(12) Uani 1 d . .
H10A H 0.9321(5) 0.5919(2) 0.3689(4) 0.062 Uiso 1 calc R .
H10B H 1.0197(5) 0.5661(2) 0.3090(4) 0.062 Uiso 1 calc R .
H10C H 0.8838(5) 0.5430(2) 0.3194(4) 0.062 Uiso 1 calc R .
C11 C 0.3235(4) 0.5686(2) 0.0713(3) 0.0333(11) Uani 1 d . .
C12 C 0.1853(5) 0.5813(2) 0.0833(4) 0.052(2) Uani 1 d . .
H12A H 0.1867(5) 0.5738(2) 0.1523(4) 0.078 Uiso 1 calc R .
H12B H 0.1116(5) 0.5641(2) 0.0340(4) 0.078 Uiso 1 calc R .
H12C H 0.1691(5) 0.6140(2) 0.0713(4) 0.078 Uiso 1 calc R .
C13 C 0.3448(5) 0.5167(2) 0.0853(4) 0.0464(13) Uani 1 d . .
H13A H 0.4332(5) 0.5083(2) 0.0777(4) 0.070 Uiso 1 calc R .
H13B H 0.2704(5) 0.5008(2) 0.0339(4) 0.070 Uiso 1 calc R .
H13C H 0.3443(5) 0.5081(2) 0.1532(4) 0.070 Uiso 1 calc R .
C14 C 0.3181(5) 0.5806(2) -0.0376(4) 0.0436(13) Uani 1 d . .
H14A H 0.4060(5) 0.5728(2) -0.0468(4) 0.065 Uiso 1 calc R .
H14B H 0.3012(5) 0.6134(2) -0.0490(4) 0.065 Uiso 1 calc R .
H14C H 0.2438(5) 0.5635(2) -0.0862(4) 0.065 Uiso 1 calc R .
C15 C 0.6978(4) 0.62602(14) 0.5756(3) 0.0236(9) Uani 1 d . .
C16 C 0.5601(4) 0.62967(14) 0.5125(3) 0.0236(9) Uani 1 d . .
C17 C 0.4546(4) 0.60238(14) 0.5217(3) 0.0231(9) Uani 1 d . .
H17 H 0.3635(4) 0.60676(14) 0.4770(3) 0.028 Uiso 1 calc R .
C18 C 0.4809(4) 0.56885(14) 0.5953(3) 0.0226(8) Uani 1 d . .
C19 C 0.6188(4) 0.56450(14) 0.6576(3) 0.0239(9) Uani 1 d . .
H19 H 0.6392(4) 0.54166(14) 0.7087(3) 0.029 Uiso 1 calc R .
C20 C 0.7264(4) 0.59067(14) 0.6505(3) 0.0234(9) Uani 1 d . .
C21 C 0.8764(4) 0.58185(15) 0.7178(3) 0.0304(10) Uani 1 d . .
C22 C 0.9614(5) 0.5694(2) 0.6495(4) 0.0453(13) Uani 1 d . .
H22A H 0.9558(5) 0.5941(2) 0.6010(4) 0.068 Uiso 1 calc R .
H22B H 0.9253(5) 0.5413(2) 0.6124(4) 0.068 Uiso 1 calc R .
H22C H 1.0576(5) 0.5648(2) 0.6912(4) 0.068 Uiso 1 calc R .
C23 C 0.8875(4) 0.5426(2) 0.7922(4) 0.0378(12) Uani 1 d . .
H23A H 0.8337(4) 0.5498(2) 0.8369(4) 0.057 Uiso 1 calc R .
H23B H 0.9841(4) 0.5382(2) 0.8331(4) 0.057 Uiso 1 calc R .
H23C H 0.8519(4) 0.5147(2) 0.7542(4) 0.057 Uiso 1 calc R .
C24 C 0.9357(5) 0.6252(2) 0.7803(4) 0.0474(14) Uani 1 d . .
H24A H 0.9296(5) 0.6509(2) 0.7340(4) 0.071 Uiso 1 calc R .
H24B H 1.0322(5) 0.6200(2) 0.8205(4) 0.071 Uiso 1 calc R .
H24C H 0.8829(5) 0.6322(2) 0.8259(4) 0.071 Uiso 1 calc R .
C25 C 0.3704(4) 0.53708(15) 0.6106(3) 0.0256(9) Uani 1 d . .
C26 C 0.2323(4) 0.5434(2) 0.5276(3) 0.0343(11) Uani 1 d . .
H26A H 0.2029(4) 0.5752(2) 0.5268(3) 0.051 Uiso 1 calc R .
H26B H 0.1637(4) 0.5235(2) 0.5411(3) 0.051 Uiso 1 calc R .
H26C H 0.2414(4) 0.5357(2) 0.4616(3) 0.051 Uiso 1 calc R .
C27 C 0.3539(5) 0.5475(2) 0.7145(3) 0.0338(11) Uani 1 d . .
H27A H 0.4425(5) 0.5435(2) 0.7681(3) 0.051 Uiso 1 calc R .
H27B H 0.2860(5) 0.5267(2) 0.7263(3) 0.051 Uiso 1 calc R .
H27C H 0.3227(5) 0.5790(2) 0.7152(3) 0.051 Uiso 1 calc R .
C28 C 0.4116(5) 0.48715(14) 0.6088(3) 0.0302(10) Uani 1 d . .
H28A H 0.5004(5) 0.48194(14) 0.6615(3) 0.045 Uiso 1 calc R .
H28B H 0.4193(5) 0.47983(14) 0.5421(3) 0.045 Uiso 1 calc R .
H28C H 0.3416(5) 0.46765(14) 0.6216(3) 0.045 Uiso 1 calc R .
O30 O 0.7565(4) 0.7500 0.5456(3) 0.0275(9) Uani 1 d S .
C30 C 0.7160(19) 0.7500 0.6325(12) 0.038(4) Uiso 0.44 d SP 1
H30A H 0.7172(19) 0.7187 0.6574(12) 0.058 Uiso 0.22 calc PR 1
H30B H 0.6229(19) 0.7625 0.6156(12) 0.058 Uiso 0.22 calc PR 1
H30C H 0.7797(19) 0.7688 0.6852(12) 0.058 Uiso 0.22 calc PR 1
C30X C 0.7943(15) 0.7500 0.6527(9) 0.038(3) Uiso 0.56 d SP 2
H30D H 0.7750(15) 0.7200 0.6760(9) 0.056 Uiso 0.28 calc PR 2
H30E H 0.7413(15) 0.7733 0.6743(9) 0.056 Uiso 0.28 calc PR 2
H30F H 0.8927(15) 0.7567 0.6820(9) 0.056 Uiso 0.28 calc PR 2
O40 O 0.7369(4) 0.7500 0.3647(3) 0.0254(9) Uani 1 d S .
C40 C 0.7652(7) 0.7500 0.2722(5) 0.034(2) Uani 1 d S .
H40A H 0.7379(7) 0.7207 0.2380(5) 0.051 Uiso 0.50 calc PR .
H40B H 0.8639(7) 0.7548 0.2856(5) 0.051 Uiso 0.50 calc PR .
H40C H 0.7135(7) 0.7746 0.2287(5) 0.051 Uiso 0.50 calc PR .
O50 O 0.9756(3) 0.70868(10) 0.5026(2) 0.0334(8) Uani 1 d . .
H50 H 0.9955(67) 0.7500 0.5083(49) 0.040 Uiso 1 d S .
C50 C 1.0773(8) 0.6801(3) 0.5005(10) 0.139(5) Uani 1 d . .
H50A H 1.1659(8) 0.6959(3) 0.5262(10) 0.208 Uiso 1 calc R .
H50B H 1.0622(8) 0.6701(3) 0.4305(10) 0.208 Uiso 1 calc R .
H50C H 1.0777(8) 0.6535(3) 0.5433(10) 0.208 Uiso 1 calc R .
N60 N 0.3493(6) 0.7500 0.9976(4) 0.061(2) Uani 1 d SD .
C61 C 0.3682(12) 0.7778(3) 1.0941(6) 0.049(3) Uani 0.50 d PD .
H61A H 0.3030(12) 0.8037(3) 1.0778(6) 0.059 Uiso 0.50 calc PR .
H61B H 0.4625(12) 0.7905(3) 1.1177(6) 0.059 Uiso 0.50 calc PR .
C63 C 0.2178(9) 0.7679(4) 1.2022(7) 0.062(4) Uani 0.50 d PD .
H63A H 0.2258(9) 0.8015(4) 1.2084(7) 0.074 Uiso 0.50 calc PR .
H63B H 0.1366(9) 0.7612(4) 1.1422(7) 0.074 Uiso 0.50 calc PR .
C62 C 0.3450(8) 0.7500 1.1804(5) 0.052(2) Uani 1 d SD .
H62A H 0.3320(8) 0.7175 1.1607(5) 0.063 Uiso 0.50 calc PR .
H62B H 0.4265(8) 0.7525 1.2422(5) 0.063 Uiso 0.50 calc PR .
C64 C 0.1888(11) 0.7500 1.2951(8) 0.102(4) Uani 1 d SD .
H64A H 0.1049(11) 0.7642 1.3000(8) 0.152 Uiso 0.50 calc PR .
H64B H 0.2662(11) 0.7573 1.3560(8) 0.152 Uiso 0.50 calc PR .
H64C H 0.1766(11) 0.7169 1.2896(8) 0.152 Uiso 0.50 calc PR .
C69 C 0.2050(9) 0.7687(3) 0.9556(9) 0.059(4) Uani 0.50 d PD .
H69A H 0.2384(9) 0.7827(3) 0.9031(9) 0.071 Uiso 0.50 calc PR .
H69B H 0.2493(9) 0.7827(3) 1.0232(9) 0.071 Uiso 0.50 calc PR .
C70 C 0.0892(10) 0.7343(4) 0.9332(10) 0.081(7) Uani 0.50 d PD .
H70A H 0.1034(10) 0.7125(4) 0.9898(10) 0.097 Uiso 0.50 calc PR .
H70B H 0.0796(10) 0.7174(4) 0.8698(10) 0.097 Uiso 0.50 calc PR .
C71 C -0.0350(13) 0.7646(4) 0.9219(10) 0.077(5) Uani 0.50 d PD .
H71A H -0.0034(13) 0.7879(4) 0.9758(10) 0.092 Uiso 0.50 calc PR .
H71B H -0.0515(13) 0.7809(4) 0.8567(10) 0.092 Uiso 0.50 calc PR .
C72 C -0.1746(17) 0.7500 0.9232(16) 0.252(13) Uani 1 d SD .
H72A H -0.2346(17) 0.7767 0.9142(16) 0.377 Uiso 0.50 calc PR .
H72B H -0.1659(17) 0.7354 0.9884(16) 0.377 Uiso 0.50 calc PR .
H72C H -0.2145(17) 0.7283 0.8678(16) 0.377 Uiso 0.50 calc PR .
C65 C 0.4689(10) 0.7177(3) 1.0167(6) 0.049(3) Uani 0.50 d PD 1
H65A H 0.5540(10) 0.7353(3) 1.0496(6) 0.059 Uiso 0.50 calc PR 1
H65B H 0.4607(10) 0.6948(3) 1.0666(6) 0.059 Uiso 0.50 calc PR 1
C66 C 0.4886(7) 0.6924(2) 0.9283(5) 0.086(3) Uani 0.50 d PD 1
H66A H 0.4108(7) 0.6711(2) 0.9009(5) 0.103 Uiso 0.50 calc PR 1
H66B H 0.4859(7) 0.7146(2) 0.8740(5) 0.103 Uiso 0.50 calc PR 1
C67 C 0.6202(12) 0.6661(4) 0.9536(9) 0.075(4) Uani 0.50 d PD 1
H67A H 0.6260(12) 0.6438(4) 1.0083(9) 0.090 Uiso 0.50 calc PR 1
H67B H 0.6999(12) 0.6870(4) 0.9770(9) 0.090 Uiso 0.50 calc PR 1
C68 C 0.6202(15) 0.6416(4) 0.8577(9) 0.070(4) Uani 0.50 d PD 1
H68A H 0.7052(15) 0.6239(4) 0.8714(9) 0.105 Uiso 0.50 calc PR 1
H68B H 0.6145(15) 0.6640(4) 0.8042(9) 0.105 Uiso 0.50 calc PR 1
H68C H 0.5409(15) 0.6211(4) 0.8354(9) 0.105 Uiso 0.50 calc PR 1
C65X C 0.3516(9) 0.7124(3) 0.9227(7) 0.063(4) Uani 0.50 d PD 2
H65C H 0.2924(9) 0.6873(3) 0.9319(7) 0.076 Uiso 0.50 calc PR 2
H65D H 0.3086(9) 0.7246(3) 0.8533(7) 0.076 Uiso 0.50 calc PR 2
C66X C 0.4886(7) 0.6924(2) 0.9283(5) 0.086(3) Uani 0.50 d PD 2
H66C H 0.5256(15) 0.6783(3) 0.9964(8) 0.103 Uiso 0.50 calc PR 2
H66D H 0.5492(15) 0.7186(3) 0.9281(8) 0.103 Uiso 0.50 calc PR 2
C67X C 0.5126(15) 0.6580(3) 0.8540(8) 0.061(3) Uani 0.50 d PD 2
H67C H 0.6031(15) 0.6431(3) 0.8846(8) 0.073 Uiso 0.50 calc PR 2
H67D H 0.4406(15) 0.6341(3) 0.8392(8) 0.073 Uiso 0.50 calc PR 2
C68X C 0.5087(19) 0.6818(5) 0.7564(10) 0.105(6) Uani 0.50 d PD 2
H68D H 0.5241(19) 0.6594(5) 0.7089(10) 0.158 Uiso 0.50 calc PR 2
H68E H 0.5807(19) 0.7051(5) 0.7713(10) 0.158 Uiso 0.50 calc PR 2
H68F H 0.4186(19) 0.6962(5) 0.7260(10) 0.158 Uiso 0.50 calc PR 2
C90 C 1.0913(20) 0.7500 0.7126(15) 0.069(5) Uiso 0.50 d SP .
O90 O 1.1653(22) 0.7002(7) 0.7036(16) 0.094(6) Uiso 0.25 d P .
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Se1 C16 100.4(2) . . ?
C2 Se1 Cr1 90.58(13) . . ?
C16 Se1 Cr1 91.44(13) . . ?
O2 Cr1 O1 94.26(14) . . ?
O2 Cr1 O30 94.99(14) . . ?
O1 Cr1 O30 170.66(13) . . ?
O2 Cr1 O50 92.35(13) . . ?
O1 Cr1 O50 91.28(12) . . ?
O30 Cr1 O50 89.61(15) . . ?
O2 Cr1 O40 170.72(14) . . ?
O1 Cr1 O40 93.98(13) . . ?
O30 Cr1 O40 76.69(14) . . ?
O50 Cr1 O40 91.71(15) . . ?
O2 Cr1 Se1 83.96(9) . . ?
O1 Cr1 Se1 84.26(8) . . ?
O30 Cr1 Se1 95.45(12) . . ?
O50 Cr1 Se1 173.97(9) . . ?
O40 Cr1 Se1 92.64(11) . . ?
C1 O1 Cr1 125.1(3) . . ?
O1 C1 C2 121.9(4) . . ?
O1 C1 C6 120.8(4) . . ?
C2 C1 C6 117.3(4) . . ?
C15 O2 Cr1 126.0(3) . . ?
C3 C2 C1 122.6(4) . . ?
C3 C2 Se1 120.3(3) . . ?
C1 C2 Se1 117.0(3) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 117.2(4) . . ?
C3 C4 C11 123.4(4) . . ?
C5 C4 C11 119.3(4) . . ?
C6 C5 C4 124.3(4) . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C7 121.5(4) . . ?
C1 C6 C7 120.4(4) . . ?
C9 C7 C10 106.7(4) . . ?
C9 C7 C8 108.2(4) . . ?
C10 C7 C8 110.4(4) . . ?
C9 C7 C6 112.0(4) . . ?
C10 C7 C6 109.7(4) . . ?
C8 C7 C6 109.8(4) . . ?
C12 C11 C14 108.2(4) . . ?
C12 C11 C4 111.8(4) . . ?
C14 C11 C4 110.8(4) . . ?
C12 C11 C13 109.0(4) . . ?
C14 C11 C13 108.1(4) . . ?
C4 C11 C13 108.8(4) . . ?
O2 C15 C16 122.3(4) . . ?
O2 C15 C20 121.8(3) . . ?
C16 C15 C20 115.9(4) . . ?
C17 C16 C15 123.8(4) . . ?
C17 C16 Se1 120.1(3) . . ?
C15 C16 Se1 116.1(3) . . ?
C18 C17 C16 120.6(4) . . ?
C17 C18 C19 115.9(4) . . ?
C17 C18 C25 124.0(4) . . ?
C19 C18 C25 120.1(4) . . ?
C20 C19 C18 125.3(4) . . ?
C19 C20 C15 118.4(4) . . ?
C19 C20 C21 122.0(4) . . ?
C15 C20 C21 119.5(4) . . ?
C23 C21 C22 107.9(4) . . ?
C23 C21 C20 112.3(3) . . ?
C22 C21 C20 108.8(4) . . ?
C23 C21 C24 108.1(4) . . ?
C22 C21 C24 110.1(4) . . ?
C20 C21 C24 109.7(4) . . ?
C26 C25 C28 107.5(4) . . ?
C26 C25 C18 111.7(4) . . ?
C28 C25 C18 111.0(3) . . ?
C26 C25 C27 109.2(4) . . ?
C28 C25 C27 108.8(4) . . ?
C18 C25 C27 108.7(3) . . ?
C30 O30 Cr1 128.68(13) . 4_575 ?
C30X O30 Cr1 125.5(2) . 4_575 ?
C30 O30 Cr1 128.68(13) . . ?
C30X O30 Cr1 125.5(2) . . ?
Cr1 O30 Cr1 101.7(2) 4_575 . ?
C40 O40 Cr1 124.4(2) . 4_575 ?
C40 O40 Cr1 124.4(2) . . ?
Cr1 O40 Cr1 100.5(2) 4_575 . ?
C50 O50 Cr1 129.5(4) . . ?
C65 N60 C65 78.0(9) 4_575 . ?
C65 N60 C69 160.1(6) 4_575 4_575 ?
C65 N60 C69 118.8(6) . 4_575 ?
C65 N60 C69 118.8(6) 4_575 . ?
C65 N60 C69 160.1(6) . . ?
C69 N60 C69 42.7(8) 4_575 . ?
C69 N60 C65X 103.3(6) 4_575 4_575 ?
C69 N60 C65X 72.7(5) . 4_575 ?
C69 N60 C65X 72.7(6) 4_575 . ?
C69 N60 C65X 103.3(6) . . ?
C65X N60 C65X 92.8(9) 4_575 . ?
C65 N60 C61 69.2(5) 4_575 . ?
C65 N60 C61 108.5(6) . . ?
C69 N60 C61 111.3(7) 4_575 . ?
C69 N60 C61 88.6(7) . . ?
C65X N60 C61 100.9(5) 4_575 . ?
C65X N60 C61 164.1(6) . . ?
C65 N60 C61 108.5(6) 4_575 4_575 ?
C65 N60 C61 69.2(5) . 4_575 ?
C69 N60 C61 88.6(7) 4_575 4_575 ?
C69 N60 C61 111.3(7) . 4_575 ?
C65X N60 C61 164.1(6) 4_575 4_575 ?
C65X N60 C61 100.9(5) . 4_575 ?
C61 N60 C61 64.6(6) . 4_575 ?
N60 C61 C62 113.3(6) . . ?
C64 C63 C62 117.9(7) . . ?
C63 C62 C61 109.4(6) . . ?
C69 C69 C70 85.4(9) 4_575 4_575 ?
C69 C69 N60 68.6(4) 4_575 . ?
C70 C69 N60 152.9(13) 4_575 . ?
C69 C69 C70 48.2(5) 4_575 . ?
C70 C69 C70 37.2(11) 4_575 . ?
N60 C69 C70 116.4(7) . . ?
C69 C69 C65X 107.9(4) 4_575 4_575 ?
C70 C69 C65X 147.9(11) 4_575 4_575 ?
N60 C69 C65X 54.0(3) . 4_575 ?
C70 C69 C65X 145.1(10) . 4_575 ?
C69 C70 C71 102.1(9) . . ?
C72 C71 C70 127.2(10) . . ?
C66 C65 N60 119.0(6) . . ?
C67 C66 C65 114.4(6) . . ?
C66 C67 C68 107.2(8) . . ?
C66X C65X N60 118.0(6) . . ?
C65X C66X C67X 125.4(8) . . ?
C68X C67X C66X 109.8(9) . . ?
O90 C90 O90 122.0(19) 4_575 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C2 1.919(4) . ?
Se1 C16 1.924(4) . ?
Se1 Cr1 2.5390(8) . ?
Cr1 O2 1.923(3) . ?
Cr1 O1 1.930(3) . ?
Cr1 O30 1.972(3) . ?
Cr1 O50 1.982(3) . ?
Cr1 O40 1.989(3) . ?
O1 C1 1.318(5) . ?
C1 C2 1.403(6) . ?
C1 C6 1.430(6) . ?
O2 C15 1.317(5) . ?
C2 C3 1.399(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.406(6) . ?
C4 C11 1.539(6) . ?
C5 C6 1.386(6) . ?
C6 C7 1.541(6) . ?
C7 C9 1.528(6) . ?
C7 C10 1.539(7) . ?
C7 C8 1.541(7) . ?
C11 C12 1.529(6) . ?
C11 C14 1.538(7) . ?
C11 C13 1.541(7) . ?
C15 C16 1.407(5) . ?
C15 C20 1.432(6) . ?
C16 C17 1.386(6) . ?
C17 C18 1.382(6) . ?
C18 C19 1.407(6) . ?
C18 C25 1.537(6) . ?
C19 C20 1.376(6) . ?
C20 C21 1.544(5) . ?
C21 C23 1.527(6) . ?
C21 C22 1.530(7) . ?
C21 C24 1.550(6) . ?
C25 C26 1.523(6) . ?
C25 C28 1.528(6) . ?
C25 C27 1.540(6) . ?
O30 C30 1.40(2) . ?
O30 C30X 1.413(13) . ?
O30 Cr1 1.972(3) 4_575 ?
O40 C40 1.407(7) . ?
O40 Cr1 1.989(3) 4_575 ?
O50 C50 1.348(8) . ?
N60 C65 1.506(6) 4_575 ?
N60 C65 1.506(6) . ?
N60 C69 1.510(6) 4_575 ?
N60 C69 1.510(6) . ?
N60 C65X 1.522(6) 4_575 ?
N60 C65X 1.522(6) . ?
N60 C61 1.529(6) . ?
N60 C61 1.529(6) 4_575 ?
C61 C62 1.532(5) . ?
C63 C64 1.511(5) . ?
C63 C62 1.528(5) . ?
C69 C69 1.10(2) 4_575 ?
C69 C70 1.132(10) 4_575 ?
C69 C70 1.514(5) . ?
C69 C65X 1.797(13) 4_575 ?
C70 C71 1.520(5) . ?
C71 C72 1.504(5) . ?
C65 C66 1.505(5) . ?
C66 C67 1.497(5) . ?
C67 C68 1.515(5) . ?
C65X C66X 1.505(5) . ?
C66X C67X 1.521(5) . ?
C67X C68X 1.516(5) . ?
C90 O90 1.67(2) 4_575 ?
C90 O90 1.67(2) . ?
