#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006665.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_7006665
loop_
_publ_author_name
'Sun, Yan-Qiong'
'Zhang, Jie'
'Yang, Guo-Yu'
_publ_section_title
;
 Molecular self-assemblies of a pi-conjugated redox-active bipyridinium
 cation with magnetic dimetallic oxalate-bridged trimeric clusters.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1685
_journal_page_last               1690
_journal_paper_doi               10.1039/b512695a
_journal_year                    2006
_chemical_formula_sum            'C68 H69 Co Cr2 N12 O38.5'
_chemical_formula_weight         1833.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.605(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0013(12)
_cell_length_b                   20.4966(18)
_cell_length_c                   16.0309(15)
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     3899.0(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30528
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Indigo
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         17239
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0954P)²+0.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                13045
_reflns_number_total             17239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512695a.txt
_cod_data_source_block           s_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C68 H69 Co Cr2 N12 O38.50'
_cod_database_code               7006665
loop_
_symmetry_equiv_pos_as_xyz
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.49386(8) 0.72193(4) 0.96036(6) 0.0422(2) Uani 1 1 d . . .
Cr2 Cr 0.91663(8) 1.03391(4) 0.57675(6) 0.0455(2) Uani 1 1 d . . .
Co1 Co 0.70460(6) 0.87918(4) 0.76995(5) 0.03740(15) Uani 1 1 d . . .
O1 O 0.5841(3) 0.80478(18) 0.7572(2) 0.0417(9) Uani 1 1 d . . .
O2 O 0.6789(3) 0.86842(18) 0.8965(2) 0.0427(8) Uani 1 1 d . . .
O3 O 0.4891(3) 0.74263(17) 0.8378(2) 0.0431(9) Uani 1 1 d . . .
O4 O 0.5870(3) 0.80351(19) 0.9749(2) 0.0467(9) Uani 1 1 d . . .
O5 O 0.6356(4) 0.6731(2) 0.9590(3) 0.0547(10) Uani 1 1 d . . .
O6 O 0.5264(4) 0.70474(19) 1.0823(3) 0.0544(10) Uani 1 1 d . . .
O7 O 0.7873(5) 0.6423(3) 1.0481(4) 0.0974(19) Uani 1 1 d . . .
O8 O 0.6659(7) 0.6718(4) 1.1794(4) 0.117(2) Uani 1 1 d . . .
O9 O 0.3919(4) 0.64754(18) 0.9322(3) 0.0484(9) Uani 1 1 d . . .
O10 O 0.3543(4) 0.76764(19) 0.9708(3) 0.0532(10) Uani 1 1 d . . .
O11 O 0.2079(4) 0.6221(2) 0.9153(4) 0.0728(14) Uani 1 1 d . . .
O12 O 0.1683(4) 0.7499(3) 0.9622(4) 0.0760(14) Uani 1 1 d . . .
O13 O 0.7315(3) 0.88826(18) 0.6430(2) 0.0403(8) Uani 1 1 d . . .
O14 O 0.8263(3) 0.95481(19) 0.7816(2) 0.0421(9) Uani 1 1 d . . .
O15 O 0.8273(3) 0.95086(19) 0.5641(2) 0.0449(9) Uani 1 1 d . . .
O16 O 0.9166(3) 1.01679(19) 0.6990(3) 0.0496(10) Uani 1 1 d . . .
O17 O 1.0585(4) 0.9898(2) 0.5702(3) 0.0584(11) Uani 1 1 d . . .
O18 O 1.0146(4) 1.1091(2) 0.6016(3) 0.0595(11) Uani 1 1 d . . .
O19 O 1.2389(5) 1.0100(3) 0.5684(4) 0.0949(18) Uani 1 1 d . . .
O20 O 1.1943(5) 1.1375(3) 0.6231(4) 0.0909(18) Uani 1 1 d . . .
O21 O 0.8914(4) 1.0499(2) 0.4551(3) 0.0603(12) Uani 1 1 d . . .
O22 O 0.7735(4) 1.0813(2) 0.5713(3) 0.0583(11) Uani 1 1 d . . .
O23 O 0.7682(6) 1.0973(4) 0.3552(4) 0.114(2) Uani 1 1 d . . .
O24 O 0.6237(5) 1.1086(3) 0.4761(5) 0.110(2) Uani 1 1 d . . .
N1 N -0.3635(4) 0.4538(3) 1.2092(3) 0.0484(12) Uani 1 1 d . . .
N2 N 0.1126(4) 0.4537(2) 1.0048(3) 0.0406(10) Uani 1 1 d . . .
N3 N 0.1821(4) 0.4103(3) 0.8912(3) 0.0532(13) Uani 1 1 d . . .
N4 N 0.2621(4) 0.3965(3) 0.8429(3) 0.0575(14) Uani 1 1 d . . .
N5 N 0.4410(4) 0.4022(2) 0.8097(3) 0.0446(11) Uani 1 1 d . . .
N6 N 0.8444(5) 0.2972(4) 0.5614(4) 0.0768(19) Uani 1 1 d . . .
N7 N 0.7481(5) 0.4293(4) 0.9028(4) 0.078(2) Uani 1 1 d . . .
N8 N 1.1406(4) 0.3379(3) 0.6422(3) 0.0511(12) Uani 1 1 d . . .
N9 N 1.3168(4) 0.3523(3) 0.6072(3) 0.0632(15) Uani 1 1 d . . .
N10 N 1.3993(4) 0.3429(3) 0.5570(3) 0.0584(14) Uani 1 1 d . . .
N11 N 1.4721(4) 0.3002(2) 0.4475(3) 0.0419(11) Uani 1 1 d . . .
N12 N 1.9615(4) 0.3065(3) 0.2561(3) 0.0526(13) Uani 1 1 d . . .
C1 C -0.3399(3) 0.4054(2) 1.1585(3) 0.0474(13) Uani 1 1 d . . .
H27A H -0.3894 0.3703 1.1503 0.057 Uiso 1 1 calc R . .
C2 C -0.2908(3) 0.5029(2) 1.2203(3) 0.0466(13) Uani 1 1 d R . .
H28A H -0.3055 0.5369 1.2555 0.056 Uiso 1 1 d R . .
C3 C -0.2461(5) 0.4047(3) 1.1176(4) 0.0443(13) Uani 1 1 d . . .
H25A H -0.2336 0.3704 1.0823 0.053 Uiso 1 1 calc R . .
C4 C -0.1950(5) 0.5061(3) 1.1826(3) 0.0408(12) Uani 1 1 d . . .
H26A H -0.1467 0.5417 1.1923 0.049 Uiso 1 1 calc R . .
C5 C -0.1718(4) 0.4563(3) 1.1306(3) 0.0396(11) Uani 1 1 d . . .
C6 C -0.0725(4) 0.4564(3) 1.0872(3) 0.0363(11) Uani 1 1 d . . .
C7 C -0.0215(4) 0.3979(2) 1.0682(3) 0.0384(11) Uani 1 1 d . . .
H21A H -0.0511 0.3585 1.0838 0.046 Uiso 1 1 calc R . .
C8 C -0.0236(4) 0.5143(3) 1.0618(4) 0.0426(12) Uani 1 1 d . . .
H22A H -0.0538 0.5545 1.0732 0.051 Uiso 1 1 calc R . .
C9 C 0.0699(4) 0.3970(3) 1.0276(3) 0.0393(11) Uani 1 1 d . . .
H19A H 0.1026 0.3576 1.0157 0.047 Uiso 1 1 calc R . .
C10 C 0.0673(5) 0.5115(3) 1.0207(4) 0.0446(12) Uani 1 1 d . . .
H20A H 0.0984 0.5499 1.0034 0.054 Uiso 1 1 calc R . .
C11 C 0.2072(4) 0.4485(3) 0.9559(3) 0.0414(12) Uani 1 1 d . . .
C12 C 0.3619(5) 0.4231(3) 0.8648(4) 0.0472(13) Uani 1 1 d . . .
C13 C 0.3113(4) 0.4793(2) 0.9838(3) 0.0370(11) Uani 1 1 d . . .
C14 C 0.3962(4) 0.4638(3) 0.9342(3) 0.0392(11) Uani 1 1 d . . .
C15 C 0.3384(5) 0.5176(3) 1.0568(3) 0.0409(12) Uani 1 1 d . . .
H16A H 0.2838 0.5283 1.0900 0.049 Uiso 1 1 calc R . .
C16 C 0.5071(5) 0.4867(3) 0.9587(4) 0.0485(14) Uani 1 1 d . . .
H15A H 0.5641 0.4763 0.9275 0.058 Uiso 1 1 calc R . .
C17 C 0.4471(5) 0.5386(3) 1.0776(4) 0.0454(12) Uani 1 1 d . . .
H18A H 0.4665 0.5634 1.1261 0.055 Uiso 1 1 calc R . .
C18 C 0.5283(5) 0.5240(3) 1.0288(4) 0.0489(14) Uani 1 1 d . . .
H17A H 0.6006 0.5405 1.0444 0.059 Uiso 1 1 calc R . .
C19 C 0.4684(6) 0.3389(3) 0.8081(5) 0.0629(18) Uani 1 1 d . . .
H9A H 0.4365 0.3093 0.8417 0.076 Uiso 1 1 calc R . .
C20 C 0.4859(6) 0.4448(3) 0.7616(4) 0.0608(17) Uani 1 1 d . . .
H10A H 0.4672 0.4888 0.7634 0.073 Uiso 1 1 calc R . .
C21 C 0.5433(6) 0.3172(4) 0.7571(5) 0.067(2) Uani 1 1 d . . .
H7A H 0.5619 0.2732 0.7571 0.080 Uiso 1 1 calc R . .
C22 C 0.5601(6) 0.4240(3) 0.7090(4) 0.0572(17) Uani 1 1 d . . .
H8A H 0.5899 0.4539 0.6748 0.069 Uiso 1 1 calc R . .
C23 C 0.5903(5) 0.3591(3) 0.7069(3) 0.0452(13) Uani 1 1 d . . .
C24 C 0.6753(5) 0.3377(4) 0.6549(4) 0.0519(15) Uani 1 1 d . . .
C25 C 0.7069(7) 0.2737(4) 0.6530(5) 0.077(2) Uani 1 1 d . . .
H3A H 0.6727 0.2423 0.6824 0.092 Uiso 1 1 calc R . .
C26 C 0.7277(5) 0.3812(4) 0.6069(4) 0.0600(16) Uani 1 1 d . . .
H4A H 0.7074 0.4250 0.6044 0.072 Uiso 1 1 calc R . .
C27 C 0.7928(7) 0.2561(4) 0.6053(6) 0.083(2) Uani 1 1 d . . .
H1A H 0.8139 0.2125 0.6052 0.100 Uiso 1 1 calc R . .
C28 C 0.8116(6) 0.3581(5) 0.5621(4) 0.076(2) Uani 1 1 d . . .
H2A H 0.8463 0.3881 0.5309 0.092 Uiso 1 1 calc R . .
C29 C 0.7732(5) 0.3678(5) 0.8929(4) 0.071(2) Uani 1 1 d . . .
H29A H 0.7347 0.3364 0.9192 0.085 Uiso 1 1 calc R . .
C30 C 0.8059(7) 0.4728(5) 0.8660(5) 0.080(2) Uani 1 1 d . . .
H30A H 0.7908 0.5167 0.8736 0.096 Uiso 1 1 calc R . .
C31 C 0.8527(6) 0.3474(4) 0.8461(4) 0.0635(18) Uani 1 1 d . . .
H31A H 0.8675 0.3031 0.8418 0.076 Uiso 1 1 calc R . .
C32 C 0.8872(6) 0.4571(5) 0.8169(5) 0.075(2) Uani 1 1 d . . .
H32A H 0.9253 0.4896 0.7921 0.090 Uiso 1 1 calc R . .
C33 C 0.9110(5) 0.3920(4) 0.8052(4) 0.0547(16) Uani 1 1 d . . .
C34 C 0.9945(5) 0.3727(4) 0.7495(3) 0.0513(14) Uani 1 1 d . . .
C35 C 1.0390(6) 0.3114(4) 0.7511(4) 0.0636(18) Uani 1 1 d . . .
H35A H 1.0196 0.2806 0.7890 0.076 Uiso 1 1 calc R . .
C36 C 1.0287(6) 0.4167(3) 0.6926(4) 0.0603(16) Uani 1 1 d . . .
H36A H 1.0013 0.4592 0.6903 0.072 Uiso 1 1 calc R . .
C37 C 1.1118(6) 0.2953(4) 0.6968(4) 0.0625(18) Uani 1 1 d . . .
H37A H 1.1419 0.2534 0.6984 0.075 Uiso 1 1 calc R . .
C38 C 1.1019(6) 0.3980(4) 0.6403(4) 0.0634(18) Uani 1 1 d . . .
H38A H 1.1250 0.4279 0.6028 0.076 Uiso 1 1 calc R . .
C39 C 1.2224(5) 0.3206(3) 0.5867(4) 0.0497(15) Uani 1 1 d . . .
C40 C 1.3782(5) 0.3032(3) 0.4943(3) 0.0438(12) Uani 1 1 d . . .
C41 C 1.1925(5) 0.2783(3) 0.5189(3) 0.0445(13) Uani 1 1 d . . .
C42 C 1.2788(5) 0.2680(3) 0.4678(4) 0.0435(12) Uani 1 1 d . . .
C43 C 1.0874(5) 0.2490(3) 0.4974(4) 0.0527(15) Uani 1 1 d . . .
H44A H 1.0306 0.2560 0.5301 0.063 Uiso 1 1 calc R . .
C44 C 1.2550(5) 0.2294(3) 0.3946(4) 0.0534(15) Uani 1 1 d . . .
H43A H 1.3083 0.2242 0.3586 0.064 Uiso 1 1 calc R . .
C45 C 1.0688(5) 0.2100(3) 0.4279(4) 0.0545(15) Uani 1 1 d . . .
H45A H 0.9991 0.1898 0.4141 0.065 Uiso 1 1 calc R . .
C46 C 1.1509(6) 0.1997(3) 0.3773(4) 0.0592(16) Uani 1 1 d . . .
H46A H 1.1358 0.1721 0.3309 0.071 Uiso 1 1 calc R . .
C47 C 1.5204(5) 0.2434(3) 0.4307(4) 0.0488(14) Uani 1 1 d . . .
H47A H 1.4907 0.2044 0.4471 0.059 Uiso 1 1 calc R . .
C48 C 1.5161(5) 0.3585(3) 0.4266(3) 0.0465(13) Uani 1 1 d . . .
H48A H 1.4826 0.3974 0.4392 0.056 Uiso 1 1 calc R . .
C49 C 1.6131(5) 0.2424(3) 0.3896(4) 0.0452(13) Uani 1 1 d . . .
H49A H 1.6440 0.2028 0.3762 0.054 Uiso 1 1 calc R . .
C50 C 1.6105(5) 0.3593(3) 0.3868(4) 0.0475(14) Uani 1 1 d . . .
H50A H 1.6406 0.3988 0.3725 0.057 Uiso 1 1 calc R . .
C51 C 1.6605(4) 0.3012(3) 0.3681(3) 0.0391(11) Uani 1 1 d . . .
C52 C 1.7646(5) 0.3036(3) 0.3283(3) 0.0413(12) Uani 1 1 d . . .
C53 C 1.7918(5) 0.2522(3) 0.2777(4) 0.0518(14) Uani 1 1 d . . .
H53A H 1.7447 0.2161 0.2674 0.062 Uiso 1 1 calc R . .
C54 C 1.8381(4) 0.3552(3) 0.3414(3) 0.0441(13) Uani 1 1 d . . .
H54A H 1.8230 0.3901 0.3750 0.053 Uiso 1 1 calc R . .
C55 C 1.8920(5) 0.2566(3) 0.2430(4) 0.0565(16) Uani 1 1 d . . .
H55A H 1.9104 0.2226 0.2091 0.068 Uiso 1 1 calc R . .
C56 C 1.9342(5) 0.3546(3) 0.3045(4) 0.0556(15) Uani 1 1 d . . .
H56A H 1.9829 0.3900 0.3140 0.067 Uiso 1 1 calc R . .
C57 C 0.5580(4) 0.7874(2) 0.8267(3) 0.0368(11) Uani 1 1 d . . .
C58 C 0.6147(4) 0.8227(2) 0.9061(3) 0.0363(11) Uani 1 1 d . . .
C59 C 0.6914(6) 0.6628(3) 1.0329(5) 0.0642(18) Uani 1 1 d . . .
C60 C 0.6270(8) 0.6811(4) 1.1060(5) 0.072(2) Uani 1 1 d . . .
C61 C 0.2871(6) 0.6603(3) 0.9321(4) 0.0546(15) Uani 1 1 d D . .
C62 C 0.2642(5) 0.7317(3) 0.9566(4) 0.0519(14) Uani 1 1 d D . .
C63 C 0.7965(4) 0.9330(2) 0.6331(3) 0.0371(11) Uani 1 1 d . . .
C64 C 0.8484(4) 0.9716(2) 0.7129(3) 0.0355(11) Uani 1 1 d . . .
C65 C 1.1442(5) 1.0272(4) 0.5768(4) 0.0578(16) Uani 1 1 d . . .
C66 C 1.1209(6) 1.0973(4) 0.6026(4) 0.0633(17) Uani 1 1 d . . .
C67 C 0.7971(7) 1.0796(4) 0.4278(5) 0.071(2) Uani 1 1 d D . .
C68 C 0.7216(7) 1.0912(4) 0.4967(6) 0.072(2) Uani 1 1 d D . .
O1W O 0.8282(4) 0.8101(2) 0.7949(3) 0.0551(11) Uani 1 1 d . . .
H2 H 0.9001 0.8040 0.7763 0.080 Uiso 1 1 d R . .
H1 H 0.8150 0.7778 0.8165 0.080 Uiso 1 1 d R . .
O2W O 0.5809(3) 0.9492(2) 0.7447(3) 0.0487(10) Uani 1 1 d . . .
H4 H 0.5106 0.9518 0.7603 0.080 Uiso 1 1 d R . .
H3 H 0.5904 0.9880 0.7231 0.080 Uiso 1 1 d R . .
O3W O -0.0254(15) 0.7306(12) 1.0392(13) 0.366(15) Uani 1 1 d . . .
O4W O 1.0579(9) 1.1605(4) 0.7888(6) 0.157(4) Uani 1 1 d . . .
H8 H 1.0609 1.1495 0.7326 0.080 Uiso 1 1 d R . .
H7 H 1.1230 1.1573 0.8241 0.080 Uiso 1 1 d R . .
O5W O 0.6179(7) 1.0728(4) 0.6916(6) 0.139(3) Uani 1 1 d . . .
O6W O 0.5771(7) 1.0916(3) 0.2327(5) 0.123(3) Uani 1 1 d . . .
O7W O 0.718(2) 0.5466(13) 0.6143(16) 0.380(12) Uiso 1 1 d . . .
O8W O 1.0004(18) 0.5728(10) 0.7006 0.323(9) Uiso 1 1 d . . .
O9W O 0.8628(16) 1.1479(11) 0.8559(19) 0.400(17) Uani 1 1 d . . .
O10W O 0.4302(11) 1.1614(7) 0.6440(16) 0.334(12) Uani 1 1 d . . .
O11W O 0.6518(10) 1.1758(6) 0.8149(7) 0.196(5) Uani 1 1 d . . .
O12W O 0.7770(6) 0.6835(3) 0.8340(4) 0.103(2) Uani 1 1 d . . .
H23 H 0.8358 0.6781 0.8552 0.080 Uiso 1 1 d R . .
H24 H 0.7486 0.6795 0.8806 0.080 Uiso 1 1 d R . .
O13W O -0.0162(10) 0.6180(6) 0.8520(12) 0.263(9) Uani 1 1 d . . .
O14W O 0.6298(10) 0.6137(7) 0.7162(7) 0.191(5) Uani 1 1 d . . .
O15W O 1.559(2) 0.5158(15) 0.4892(19) 0.228(11) Uiso 0.50 1 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'
Co Co 0.3494 0.9721 '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
O10 Cr1 O9 83.06(17) . . ?
O10 Cr1 O6 92.64(19) . . ?
O9 Cr1 O6 96.50(18) . . ?
O10 Cr1 O5 175.46(19) . . ?
O9 Cr1 O5 96.41(18) . . ?
O6 Cr1 O5 82.93(19) . . ?
O10 Cr1 O3 94.81(18) . . ?
O9 Cr1 O3 90.80(16) . . ?
O6 Cr1 O3 170.15(18) . . ?
O5 Cr1 O3 89.70(18) . . ?
O10 Cr1 O4 93.47(17) . . ?
O9 Cr1 O4 172.26(17) . . ?
O6 Cr1 O4 90.56(16) . . ?
O5 Cr1 O4 87.58(18) . . ?
O3 Cr1 O4 82.57(15) . . ?
O18 Cr2 O17 82.7(2) . . ?
O18 Cr2 O21 94.0(2) . . ?
O17 Cr2 O21 91.73(19) . . ?
O18 Cr2 O22 96.66(19) . . ?
O17 Cr2 O22 174.09(19) . . ?
O21 Cr2 O22 82.45(19) . . ?
O18 Cr2 O16 91.56(17) . . ?
O17 Cr2 O16 95.77(18) . . ?
O21 Cr2 O16 171.17(19) . . ?
O22 Cr2 O16 90.11(18) . . ?
O18 Cr2 O15 172.61(19) . . ?
O17 Cr2 O15 93.38(18) . . ?
O21 Cr2 O15 92.33(18) . . ?
O22 Cr2 O15 87.93(18) . . ?
O16 Cr2 O15 82.61(15) . . ?
O1W Co1 O2W 179.6(2) . . ?
O1W Co1 O1 89.17(18) . . ?
O2W Co1 O1 91.21(15) . . ?
O1W Co1 O2 86.87(16) . . ?
O2W Co1 O2 93.27(16) . . ?
O1 Co1 O2 79.57(14) . . ?
O1W Co1 O13 92.22(16) . . ?
O2W Co1 O13 87.64(16) . . ?
O1 Co1 O13 99.98(14) . . ?
O2 Co1 O13 178.98(17) . . ?
O1W Co1 O14 91.07(16) . . ?
O2W Co1 O14 88.55(17) . . ?
O1 Co1 O14 179.46(17) . . ?
O2 Co1 O14 100.92(14) . . ?
O13 Co1 O14 79.53(14) . . ?
C57 O1 Co1 112.5(3) . . ?
C58 O2 Co1 112.5(3) . . ?
C57 O3 Cr1 111.7(3) . . ?
C58 O4 Cr1 112.0(3) . . ?
C59 O5 Cr1 113.7(4) . . ?
C60 O6 Cr1 113.1(4) . . ?
C61 O9 Cr1 114.7(4) . . ?
C62 O10 Cr1 114.6(4) . . ?
C63 O13 Co1 112.4(3) . . ?
C64 O14 Co1 111.5(3) . . ?
C63 O15 Cr2 112.1(3) . . ?
C64 O16 Cr2 113.2(3) . . ?
C65 O17 Cr2 114.7(4) . . ?
C66 O18 Cr2 114.7(5) . . ?
C67 O21 Cr2 114.2(4) . . ?
C68 O22 Cr2 114.9(4) . . ?
C2 N1 C1 116.7(4) . . ?
C9 N2 C10 122.0(4) . . ?
C9 N2 C11 115.9(4) . . ?
C10 N2 C11 122.0(5) . . ?
C11 N3 N4 119.0(5) . . ?
C12 N4 N3 117.2(5) . . ?
C20 N5 C19 120.2(5) . . ?
C20 N5 C12 121.0(5) . . ?
C19 N5 C12 118.8(5) . . ?
C28 N6 C27 116.1(6) . . ?
C29 N7 C30 116.7(6) . . ?
C38 N8 C37 120.6(5) . . ?
C38 N8 C39 118.7(5) . . ?
C37 N8 C39 120.6(6) . . ?
C39 N9 N10 117.1(5) . . ?
C40 N10 N9 118.0(5) . . ?
C47 N11 C48 120.8(4) . . ?
C47 N11 C40 122.2(5) . . ?
C48 N11 C40 116.8(5) . . ?
C55 N12 C56 117.7(5) . . ?
N1 C1 C3 123.7(4) . . ?
N1 C1 H27A 118.1 . . ?
C3 C1 H27A 118.1 . . ?
N1 C2 C4 123.5(4) . . ?
N1 C2 H28A 118.0 . . ?
C4 C2 H28A 118.5 . . ?
C5 C3 C1 118.3(5) . . ?
C5 C3 H25A 120.9 . . ?
C1 C3 H25A 120.9 . . ?
C5 C4 C2 119.3(5) . . ?
C5 C4 H26A 120.3 . . ?
C2 C4 H26A 120.3 . . ?
C4 C5 C3 118.4(5) . . ?
C4 C5 C6 122.7(5) . . ?
C3 C5 C6 118.8(5) . . ?
C7 C6 C8 116.3(4) . . ?
C7 C6 C5 120.9(5) . . ?
C8 C6 C5 122.7(5) . . ?
C9 C7 C6 121.7(5) . . ?
C9 C7 H21A 119.1 . . ?
C6 C7 H21A 119.1 . . ?
C10 C8 C6 120.3(5) . . ?
C10 C8 H22A 119.9 . . ?
C6 C8 H22A 119.9 . . ?
N2 C9 C7 119.3(5) . . ?
N2 C9 H19A 120.4 . . ?
C7 C9 H19A 120.4 . . ?
N2 C10 C8 120.4(5) . . ?
N2 C10 H20A 119.8 . . ?
C8 C10 H20A 119.8 . . ?
N3 C11 C13 127.7(5) . . ?
N3 C11 N2 111.3(5) . . ?
C13 C11 N2 120.9(5) . . ?
N4 C12 C14 127.2(5) . . ?
N4 C12 N5 111.5(5) . . ?
C14 C12 N5 121.1(5) . . ?
C15 C13 C11 126.6(5) . . ?
C15 C13 C14 119.7(5) . . ?
C11 C13 C14 113.4(5) . . ?
C12 C14 C16 124.8(5) . . ?
C12 C14 C13 115.4(5) . . ?
C16 C14 C13 119.8(5) . . ?
C17 C15 C13 118.1(5) . . ?
C17 C15 H16A 120.9 . . ?
C13 C15 H16A 120.9 . . ?
C18 C16 C14 118.1(5) . . ?
C18 C16 H15A 120.9 . . ?
C14 C16 H15A 120.9 . . ?
C15 C17 C18 121.8(5) . . ?
C15 C17 H18A 119.1 . . ?
C18 C17 H18A 119.1 . . ?
C16 C18 C17 122.4(6) . . ?
C16 C18 H17A 118.8 . . ?
C17 C18 H17A 118.8 . . ?
N5 C19 C21 120.5(6) . . ?
N5 C19 H9A 119.7 . . ?
C21 C19 H9A 119.7 . . ?
N5 C20 C22 120.2(6) . . ?
N5 C20 H10A 119.9 . . ?
C22 C20 H10A 119.9 . . ?
C23 C21 C19 121.0(6) . . ?
C23 C21 H7A 119.5 . . ?
C19 C21 H7A 119.5 . . ?
C23 C22 C20 120.6(6) . . ?
C23 C22 H8A 119.7 . . ?
C20 C22 H8A 119.7 . . ?
C21 C23 C22 117.5(5) . . ?
C21 C23 C24 122.0(6) . . ?
C22 C23 C24 120.4(5) . . ?
C25 C24 C26 116.9(6) . . ?
C25 C24 C23 121.0(6) . . ?
C26 C24 C23 122.0(6) . . ?
C24 C25 C27 118.9(7) . . ?
C24 C25 H3A 120.6 . . ?
C27 C25 H3A 120.6 . . ?
C24 C26 C28 119.1(7) . . ?
C24 C26 H4A 120.4 . . ?
C28 C26 H4A 120.4 . . ?
N6 C27 C25 124.5(8) . . ?
N6 C27 H1A 117.7 . . ?
C25 C27 H1A 117.7 . . ?
N6 C28 C26 124.4(7) . . ?
N6 C28 H2A 117.8 . . ?
C26 C28 H2A 117.8 . . ?
N7 C29 C31 123.6(8) . . ?
N7 C29 H29A 118.2 . . ?
C31 C29 H29A 118.2 . . ?
N7 C30 C32 124.0(9) . . ?
N7 C30 H30A 118.0 . . ?
C32 C30 H30A 118.0 . . ?
C29 C31 C33 120.4(8) . . ?
C29 C31 H31A 119.8 . . ?
C33 C31 H31A 119.8 . . ?
C30 C32 C33 118.7(8) . . ?
C30 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
C31 C33 C32 116.5(6) . . ?
C31 C33 C34 123.0(7) . . ?
C32 C33 C34 120.5(6) . . ?
C35 C34 C36 117.2(5) . . ?
C35 C34 C33 121.9(6) . . ?
C36 C34 C33 120.9(6) . . ?
C37 C35 C34 119.8(6) . . ?
C37 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C38 C36 C34 120.3(6) . . ?
C38 C36 H36A 119.8 . . ?
C34 C36 H36A 119.8 . . ?
N8 C37 C35 121.4(7) . . ?
N8 C37 H37A 119.3 . . ?
C35 C37 H37A 119.3 . . ?
N8 C38 C36 120.7(6) . . ?
N8 C38 H38A 119.7 . . ?
C36 C38 H38A 119.7 . . ?
N9 C39 C41 128.2(5) . . ?
N9 C39 N8 111.2(5) . . ?
C41 C39 N8 120.4(5) . . ?
N10 C40 C42 128.2(5) . . ?
N10 C40 N11 110.7(5) . . ?
C42 C40 N11 121.0(5) . . ?
C43 C41 C39 125.4(5) . . ?
C43 C41 C42 120.1(5) . . ?
C39 C41 C42 114.4(5) . . ?
C40 C42 C44 126.7(5) . . ?
C40 C42 C41 114.0(5) . . ?
C44 C42 C41 119.1(5) . . ?
C45 C43 C41 119.1(5) . . ?
C45 C43 H44A 120.4 . . ?
C41 C43 H44A 120.4 . . ?
C46 C44 C42 118.7(5) . . ?
C46 C44 H43A 120.7 . . ?
C42 C44 H43A 120.7 . . ?
C43 C45 C46 121.7(6) . . ?
C43 C45 H45A 119.1 . . ?
C46 C45 H45A 119.1 . . ?
C44 C46 C45 121.2(6) . . ?
C44 C46 H46A 119.4 . . ?
C45 C46 H46A 119.4 . . ?
N11 C47 C49 120.9(5) . . ?
N11 C47 H47A 119.6 . . ?
C49 C47 H47A 119.6 . . ?
N11 C48 C50 119.8(5) . . ?
N11 C48 H48A 120.1 . . ?
C50 C48 H48A 120.1 . . ?
C47 C49 C51 119.5(5) . . ?
C47 C49 H49A 120.2 . . ?
C51 C49 H49A 120.2 . . ?
C48 C50 C51 120.1(5) . . ?
C48 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C50 C51 C49 118.8(5) . . ?
C50 C51 C52 118.9(5) . . ?
C49 C51 C52 122.3(5) . . ?
C54 C52 C53 118.0(5) . . ?
C54 C52 C51 121.5(5) . . ?
C53 C52 C51 120.5(5) . . ?
C52 C53 C55 118.0(6) . . ?
C52 C53 H53A 121.0 . . ?
C55 C53 H53A 121.0 . . ?
C56 C54 C52 119.4(5) . . ?
C56 C54 H54A 120.3 . . ?
C52 C54 H54A 120.3 . . ?
N12 C55 C53 123.2(6) . . ?
N12 C55 H55A 118.4 . . ?
C53 C55 H55A 118.4 . . ?
N12 C56 C54 123.7(6) . . ?
N12 C56 H56A 118.1 . . ?
C54 C56 H56A 118.1 . . ?
O1 C57 O3 126.0(5) . . ?
O1 C57 C58 117.7(4) . . ?
O3 C57 C58 116.3(4) . . ?
O2 C58 O4 126.5(5) . . ?
O2 C58 C57 117.5(4) . . ?
O4 C58 C57 115.9(4) . . ?
O7 C59 O5 125.9(7) . . ?
O7 C59 C60 119.9(8) . . ?
O5 C59 C60 114.1(6) . . ?
O8 C60 O6 123.0(8) . . ?
O8 C60 C59 122.3(8) . . ?
O6 C60 C59 114.6(6) . . ?
O11 C61 O9 126.6(6) . . ?
O11 C61 C62 119.7(6) . . ?
O9 C61 C62 113.8(6) . . ?
O12 C62 O10 125.5(6) . . ?
O12 C62 C61 120.7(6) . . ?
O10 C62 C61 113.9(5) . . ?
O13 C63 O15 126.8(5) . . ?
O13 C63 C64 117.2(4) . . ?
O15 C63 C64 116.0(4) . . ?
O14 C64 O16 126.4(5) . . ?
O14 C64 C63 119.0(4) . . ?
O16 C64 C63 114.4(4) . . ?
O19 C65 O17 124.9(7) . . ?
O19 C65 C66 120.8(7) . . ?
O17 C65 C66 114.2(6) . . ?
O20 C66 O18 123.3(8) . . ?
O20 C66 C65 123.7(7) . . ?
O18 C66 C65 113.0(6) . . ?
O23 C67 O21 124.6(8) . . ?
O23 C67 C68 121.5(8) . . ?
O21 C67 C68 113.9(6) . . ?
O24 C68 O22 127.7(8) . . ?
O24 C68 C67 119.5(8) . . ?
O22 C68 C67 112.8(7) . . ?
H2 O1W H1 106.2 . . ?
H4 O2W H3 103.4 . . ?
H8 O4W H7 115.9 . . ?
H23 O12W H24 93.3 . . ?
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
Cr1 O10 1.948(4) . ?
Cr1 O9 1.964(4) . ?
Cr1 O6 1.968(4) . ?
Cr1 O5 1.976(4) . ?
Cr1 O3 2.002(4) . ?
Cr1 O4 2.005(4) . ?
Cr2 O18 1.943(5) . ?
Cr2 O17 1.945(4) . ?
Cr2 O21 1.956(4) . ?
Cr2 O22 1.964(5) . ?
Cr2 O16 1.991(4) . ?
Cr2 O15 2.006(4) . ?
Co1 O1W 2.046(4) . ?
Co1 O2W 2.061(4) . ?
Co1 O1 2.091(4) . ?
Co1 O2 2.109(3) . ?
Co1 O13 2.116(3) . ?
Co1 O14 2.119(4) . ?
O1 C57 1.252(6) . ?
O2 C58 1.238(6) . ?
O3 C57 1.265(6) . ?
O4 C58 1.260(6) . ?
O5 C59 1.288(9) . ?
O6 C60 1.304(9) . ?
O7 C59 1.215(9) . ?
O8 C60 1.214(9) . ?
O9 C61 1.284(7) . ?
O10 C62 1.300(8) . ?
O11 C61 1.230(8) . ?
O12 C62 1.226(7) . ?
O13 C63 1.230(6) . ?
O14 C64 1.221(6) . ?
O15 C63 1.271(6) . ?
O16 C64 1.277(6) . ?
O17 C65 1.274(8) . ?
O18 C66 1.297(8) . ?
O19 C65 1.217(8) . ?
O20 C66 1.215(9) . ?
O21 C67 1.301(9) . ?
O22 C68 1.279(9) . ?
O23 C67 1.220(9) . ?
O24 C68 1.225(9) . ?
N1 C2 1.325(7) . ?
N1 C1 1.339(6) . ?
N2 C9 1.342(7) . ?
N2 C10 1.344(7) . ?
N2 C11 1.477(6) . ?
N3 C11 1.298(7) . ?
N3 N4 1.350(6) . ?
N4 C12 1.315(8) . ?
N5 C20 1.331(8) . ?
N5 C19 1.340(8) . ?
N5 C12 1.454(7) . ?
N6 C28 1.310(11) . ?
N6 C27 1.311(11) . ?
N7 C29 1.310(11) . ?
N7 C30 1.323(11) . ?
N8 C38 1.314(9) . ?
N8 C37 1.319(8) . ?
N8 C39 1.464(6) . ?
N9 C39 1.304(8) . ?
N9 N10 1.380(6) . ?
N10 C40 1.288(8) . ?
N11 C47 1.346(8) . ?
N11 C48 1.367(8) . ?
N11 C40 1.445(6) . ?
N12 C55 1.317(8) . ?
N12 C56 1.327(8) . ?
C1 C3 1.386(6) . ?
C1 H27A 0.9300 . ?
C2 C4 1.378(6) . ?
C2 H28A 0.9299 . ?
C3 C5 1.379(7) . ?
C3 H25A 0.9300 . ?
C4 C5 1.373(7) . ?
C4 H26A 0.9300 . ?
C5 C6 1.467(7) . ?
C6 C7 1.401(7) . ?
C6 C8 1.410(7) . ?
C7 C9 1.357(7) . ?
C7 H21A 0.9300 . ?
C8 C10 1.358(7) . ?
C8 H22A 0.9300 . ?
C9 H19A 0.9300 . ?
C10 H20A 0.9300 . ?
C11 C13 1.412(8) . ?
C12 C14 1.402(8) . ?
C13 C15 1.405(8) . ?
C13 C14 1.419(7) . ?
C14 C16 1.411(8) . ?
C15 C17 1.368(8) . ?
C15 H16A 0.9300 . ?
C16 C18 1.352(9) . ?
C16 H15A 0.9300 . ?
C17 C18 1.371(8) . ?
C17 H18A 0.9300 . ?
C18 H17A 0.9300 . ?
C19 C21 1.376(9) . ?
C19 H9A 0.9300 . ?
C20 C22 1.383(9) . ?
C20 H10A 0.9300 . ?
C21 C23 1.356(9) . ?
C21 H7A 0.9300 . ?
C22 C23 1.380(9) . ?
C22 H8A 0.9300 . ?
C23 C24 1.477(8) . ?
C24 C25 1.366(10) . ?
C24 C26 1.388(9) . ?
C25 C27 1.419(9) . ?
C25 H3A 0.9300 . ?
C26 C28 1.404(9) . ?
C26 H4A 0.9300 . ?
C27 H1A 0.9300 . ?
C28 H2A 0.9300 . ?
C29 C31 1.364(9) . ?
C29 H29A 0.9300 . ?
C30 C32 1.381(9) . ?
C30 H30A 0.9300 . ?
C31 C33 1.377(10) . ?
C31 H31A 0.9300 . ?
C32 C33 1.382(11) . ?
C32 H32A 0.9300 . ?
C33 C34 1.491(7) . ?
C34 C35 1.366(10) . ?
C34 C36 1.387(9) . ?
C35 C37 1.362(8) . ?
C35 H35A 0.9300 . ?
C36 C38 1.357(8) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C41 1.394(8) . ?
C40 C42 1.405(8) . ?
C41 C43 1.393(8) . ?
C41 C42 1.429(7) . ?
C42 C44 1.409(8) . ?
C43 C45 1.363(9) . ?
C43 H44A 0.9300 . ?
C44 C46 1.380(9) . ?
C44 H43A 0.9300 . ?
C45 C46 1.383(8) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C49 1.375(8) . ?
C47 H47A 0.9300 . ?
C48 C50 1.381(7) . ?
C48 H48A 0.9300 . ?
C49 C51 1.399(8) . ?
C49 H49A 0.9300 . ?
C50 C51 1.385(8) . ?
C50 H50A 0.9300 . ?
C51 C52 1.485(7) . ?
C52 C54 1.373(8) . ?
C52 C53 1.399(8) . ?
C53 C55 1.402(8) . ?
C53 H53A 0.9300 . ?
C54 C56 1.372(7) . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C58 1.533(7) . ?
C59 C60 1.543(11) . ?
C61 C62 1.550(9) . ?
C63 C64 1.553(7) . ?
C65 C66 1.532(11) . ?
C67 C68 1.547(11) . ?
O1W H2 0.9630 . ?
O1W H1 0.7757 . ?
O2W H4 0.9163 . ?
O2W H3 0.8816 . ?
O4W H8 0.9346 . ?
O4W H7 0.8953 . ?
O12W H23 0.7444 . ?
O12W H24 0.8715 . ?
