#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:52:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179428 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/25/4332551.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332551
loop_
_publ_author_name
'Mitkina, Tatiana V.'
'Sokolov, Maxim N.'
'Naumov, Dmitry Y.'
'Kuratieva, Natalia V.'
'Gerasko, Olga A.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Jørgensen Complex within a Molecular Container:  Selective
 Encapsulation oftrans-[Co(en)2Cl2]+into Cucurbit[8]uril and Influence of
 Inclusion on Guest's Properties
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6950
_journal_page_last               6955
_journal_paper_doi               10.1021/ic060502z
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C52 H98 Cl3 Co N36 O33'
_chemical_formula_weight         1920.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.6930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8936(7)
_cell_length_b                   16.4505(5)
_cell_length_c                   24.9447(8)
_cell_measurement_reflns_used    6645
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.17
_cell_volume                     9044.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      210(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64686
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         17083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+3.7043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                9341
_reflns_number_total             17083
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic060502zsup1.cif
_cod_data_source_block           mtv137
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4332551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Co1 Co 0.5000 0.5000 0.0000 0.04720(16) Uani 1 2 d S
Cl1 Cl 0.41333(4) 0.44732(6) 0.01002(4) 0.0707(3) Uani 1 1 d .
Co2 Co 0.0000 0.0000 0.0000 0.0880(3) Uani 1 2 d S
Cl2 Cl -0.05970(5) 0.10301(7) -0.03587(5) 0.0894(3) Uani 1 1 d .
Cl3 Cl 0.62751(7) 0.16852(10) 0.49147(7) 0.0937(5) Uani 0.50 1 d P
O3 O 0.62751(7) 0.16852(10) 0.49147(7) 0.0937(5) Uani 0.50 1 d P
Cl4 Cl 0.61914(7) 0.29550(10) 0.40880(7) 0.0901(5) Uani 0.50 1 d P
O4 O 0.61914(7) 0.29550(10) 0.40880(7) 0.0901(5) Uani 0.50 1 d P
O11 O 0.37562(9) 0.30996(13) -0.20548(9) 0.0516(6) Uani 1 1 d .
N11 N 0.35531(11) 0.43360(16) -0.25118(11) 0.0498(7) Uani 1 1 d .
C11 C 0.34297(14) 0.3712(2) -0.21928(13) 0.0456(8) Uani 1 1 d .
O12 O 0.29906(9) 0.66174(14) -0.18500(9) 0.0586(6) Uani 1 1 d .
N12 N 0.32182(11) 0.57235(16) -0.24743(11) 0.0513(7) Uani 1 1 d .
C12 C 0.29528(13) 0.5942(2) -0.20731(13) 0.0448(8) Uani 1 1 d .
N13 N 0.28988(10) 0.38845(15) -0.20636(10) 0.0429(6) Uani 1 1 d .
C13 C 0.30489(13) 0.48980(19) -0.26783(13) 0.0487(8) Uani 1 1 d .
H13 H 0.2851 0.4883 -0.3088 0.058 Uiso 1 1 calc R
N14 N 0.26271(11) 0.52900(15) -0.19431(10) 0.0449(6) Uani 1 1 d .
C14 C 0.26197(12) 0.46205(17) -0.23348(12) 0.0386(7) Uani 1 1 d .
H14 H 0.2201 0.4516 -0.2577 0.046 Uiso 1 1 calc R
C15 C 0.25905(13) 0.33074(19) -0.17994(12) 0.0451(8) Uani 1 1 d .
H15A H 0.2782 0.2767 -0.1795 0.054 Uiso 1 1 calc R
H15B H 0.2163 0.3261 -0.2023 0.054 Uiso 1 1 calc R
C16 C 0.21797(13) 0.5381(2) -0.16444(13) 0.0485(8) Uani 1 1 d .
H16A H 0.1784 0.5185 -0.1880 0.058 Uiso 1 1 calc R
H16B H 0.2136 0.5965 -0.1568 0.058 Uiso 1 1 calc R
O21 O 0.32389(9) 0.25085(12) -0.07854(8) 0.0453(5) Uani 1 1 d .
N21 N 0.26041(10) 0.35333(14) -0.12304(10) 0.0419(6) Uani 1 1 d .
C21 C 0.28830(13) 0.30747(18) -0.07860(12) 0.0372(7) Uani 1 1 d .
O22 O 0.25038(9) 0.60320(14) -0.05276(9) 0.0543(6) Uani 1 1 d .
N22 N 0.23293(10) 0.49420(14) -0.11281(10) 0.0378(6) Uani 1 1 d .
C22 C 0.24173(13) 0.5315(2) -0.06234(13) 0.0434(8) Uani 1 1 d .
N23 N 0.26963(10) 0.33171(14) -0.03346(9) 0.0363(6) Uani 1 1 d .
C23 C 0.21641(13) 0.40806(18) -0.11091(12) 0.0402(7) Uani 1 1 d .
H23 H 0.1744 0.3967 -0.1344 0.048 Uiso 1 1 calc R
N24 N 0.24078(10) 0.47207(14) -0.02317(10) 0.0398(6) Uani 1 1 d .
C24 C 0.22262(12) 0.39402(17) -0.04970(11) 0.0369(7) Uani 1 1 d .
H24 H 0.1835 0.3751 -0.0434 0.044 Uiso 1 1 calc R
C25 C 0.27814(13) 0.28286(18) 0.01569(12) 0.0441(8) Uani 1 1 d .
H25A H 0.2983 0.2315 0.0102 0.053 Uiso 1 1 calc R
H25B H 0.2378 0.2688 0.0205 0.053 Uiso 1 1 calc R
C26 C 0.23721(13) 0.49228(19) 0.03215(12) 0.0449(8) Uani 1 1 d .
H26A H 0.2352 0.5521 0.0355 0.054 Uiso 1 1 calc R
H26B H 0.1994 0.4692 0.0378 0.054 Uiso 1 1 calc R
O31 O 0.39736(9) 0.23500(13) 0.08144(8) 0.0496(5) Uani 1 1 d .
N31 N 0.31343(10) 0.32092(14) 0.06573(9) 0.0378(6) Uani 1 1 d .
C31 C 0.36988(13) 0.28987(19) 0.09531(13) 0.0410(7) Uani 1 1 d .
O32 O 0.32510(9) 0.58939(15) 0.10755(9) 0.0563(6) Uani 1 1 d .
N32 N 0.28761(10) 0.46249(15) 0.07458(10) 0.0408(6) Uani 1 1 d .
C32 C 0.32408(14) 0.5176(2) 0.11289(13) 0.0466(8) Uani 1 1 d .
N33 N 0.38734(10) 0.33093(15) 0.14514(10) 0.0425(6) Uani 1 1 d .
C33 C 0.28969(13) 0.38089(19) 0.09628(12) 0.0451(8) Uani 1 1 d .
H33 H 0.2495 0.3640 0.1011 0.054 Uiso 1 1 calc R
N34 N 0.35752(11) 0.47232(16) 0.15663(11) 0.0486(7) Uani 1 1 d .
C34 C 0.33880(12) 0.38562(18) 0.15310(12) 0.0438(8) Uani 1 1 d .
H34 H 0.3229 0.3686 0.1850 0.053 Uiso 1 1 calc R
C35 C 0.43368(13) 0.29848(19) 0.19164(13) 0.0491(8) Uani 1 1 d .
H35A H 0.4148 0.2827 0.2214 0.059 Uiso 1 1 calc R
H35B H 0.4508 0.2488 0.1794 0.059 Uiso 1 1 calc R
C36 C 0.38756(13) 0.5075(2) 0.21067(13) 0.0512(8) Uani 1 1 d .
H36A H 0.3794 0.5666 0.2096 0.061 Uiso 1 1 calc R
H36B H 0.3702 0.4833 0.2393 0.061 Uiso 1 1 calc R
O41 O 0.55655(9) 0.27972(14) 0.19158(9) 0.0581(6) Uani 1 1 d .
N41 N 0.48220(10) 0.35470(15) 0.21416(10) 0.0421(6) Uani 1 1 d .
C41 C 0.54082(14) 0.3352(2) 0.21699(14) 0.0466(8) Uani 1 1 d .
O42 O 0.48232(10) 0.62741(15) 0.22413(9) 0.0614(6) Uani 1 1 d .
N42 N 0.45245(11) 0.49433(16) 0.22649(10) 0.0470(6) Uani 1 1 d .
C42 C 0.49361(14) 0.5573(2) 0.23631(13) 0.0466(8) Uani 1 1 d .
N43 N 0.54843(11) 0.52609(17) 0.26437(11) 0.0534(7) Uani 1 1 d .
C43 C 0.47941(13) 0.41968(19) 0.25330(13) 0.0477(8) Uani 1 1 d .
H43 H 0.4597 0.4012 0.2824 0.057 Uiso 1 1 calc R
N44 N 0.57870(11) 0.38827(16) 0.25047(10) 0.0466(7) Uani 1 1 d .
C44 C 0.54639(13) 0.4422(2) 0.27853(14) 0.0514(9) Uani 1 1 d .
H44 H 0.5591 0.4338 0.3198 0.062 Uiso 1 1 calc R
C45 C 0.64291(14) 0.3740(2) 0.27122(14) 0.0551(9) Uani 1 1 d .
H45A H 0.6550 0.3809 0.3122 0.066 Uiso 1 1 calc R
H45B H 0.6518 0.3172 0.2630 0.066 Uiso 1 1 calc R
C46 C 0.60145(14) 0.5778(2) 0.28412(13) 0.0532(9) Uani 1 1 d .
H46A H 0.6214 0.5650 0.3236 0.064 Uiso 1 1 calc R
H46B H 0.5885 0.6354 0.2820 0.064 Uiso 1 1 calc R
O51 O -0.25743(9) 0.05923(14) -0.09674(9) 0.0543(6) Uani 1 1 d .
N51 N -0.24675(11) 0.13805(16) -0.01688(11) 0.0497(7) Uani 1 1 d .
C51 C -0.24319(14) 0.1220(2) -0.07013(14) 0.0488(8) Uani 1 1 d .
O52 O -0.09014(11) 0.30676(15) 0.05781(10) 0.0719(7) Uani 1 1 d .
N52 N -0.17875(12) 0.23244(16) 0.04304(11) 0.0499(7) Uani 1 1 d .
C52 C -0.13948(16) 0.2781(2) 0.02728(15) 0.0529(9) Uani 1 1 d .
N53 N -0.15863(11) 0.29267(16) -0.02843(11) 0.0501(7) Uani 1 1 d .
C53 C -0.23408(13) 0.22183(19) -0.00075(12) 0.0449(8) Uani 1 1 d .
H53 H -0.2694 0.2490 0.0082 0.054 Uiso 1 1 calc R
N54 N -0.22139(10) 0.19146(15) -0.08901(10) 0.0429(6) Uani 1 1 d .
C54 C -0.21946(13) 0.25971(19) -0.05170(12) 0.0452(8) Uani 1 1 d .
H54 H -0.2493 0.3030 -0.0691 0.054 Uiso 1 1 calc R
C55 C -0.22401(13) 0.2016(2) -0.14695(13) 0.0490(8) Uani 1 1 d .
H55A H -0.2500 0.2491 -0.1617 0.059 Uiso 1 1 calc R
H55B H -0.2434 0.1530 -0.1677 0.059 Uiso 1 1 calc R
C56 C -0.12878(15) 0.3491(2) -0.05633(14) 0.0563(9) Uani 1 1 d .
H56A H -0.0971 0.3784 -0.0280 0.068 Uiso 1 1 calc R
H56B H -0.1588 0.3898 -0.0762 0.068 Uiso 1 1 calc R
O61 O -0.16441(9) 0.09208(13) -0.20396(8) 0.0487(5) Uani 1 1 d .
N61 N -0.16530(10) 0.21343(15) -0.15727(10) 0.0436(6) Uani 1 1 d .
C61 C -0.14401(13) 0.1589(2) -0.18914(13) 0.0446(8) Uani 1 1 d .
O62 O -0.00164(10) 0.33846(14) -0.04959(10) 0.0611(6) Uani 1 1 d .
N62 N -0.10107(11) 0.31121(15) -0.09580(10) 0.0491(7) Uani 1 1 d .
C62 C -0.04088(15) 0.3179(2) -0.09128(15) 0.0518(9) Uani 1 1 d .
N63 N -0.03148(11) 0.29732(15) -0.14210(11) 0.0482(7) Uani 1 1 d .
C63 C -0.13641(13) 0.29116(19) -0.15270(12) 0.0432(8) Uani 1 1 d .
H63 H -0.1655 0.3354 -0.1697 0.052 Uiso 1 1 calc R
N64 N -0.09407(10) 0.19507(15) -0.20129(10) 0.0412(6) Uani 1 1 d .
C64 C -0.08707(13) 0.27915(18) -0.18321(12) 0.0435(8) Uani 1 1 d .
H64 H -0.0934 0.3168 -0.2158 0.052 Uiso 1 1 calc R
C65 C -0.07072(12) 0.16402(19) -0.24452(12) 0.0442(8) Uani 1 1 d .
H65A H -0.0763 0.2056 -0.2742 0.053 Uiso 1 1 calc R
H65B H -0.0948 0.1157 -0.2609 0.053 Uiso 1 1 calc R
C66 C 0.02478(14) 0.3113(2) -0.15593(14) 0.0550(9) Uani 1 1 d .
H66A H 0.0165 0.3452 -0.1899 0.066 Uiso 1 1 calc R
H66B H 0.0521 0.3426 -0.1254 0.066 Uiso 1 1 calc R
O71 O -0.02253(10) 0.00330(15) -0.24403(10) 0.0659(7) Uani 1 1 d .
N71 N -0.00724(10) 0.14137(15) -0.22706(10) 0.0428(6) Uani 1 1 d .
C71 C 0.01110(15) 0.0634(2) -0.23235(13) 0.0513(9) Uani 1 1 d .
O72 O 0.13890(10) 0.25026(14) -0.08785(10) 0.0602(6) Uani 1 1 d .
N72 N 0.05563(11) 0.23950(15) -0.16511(10) 0.0456(6) Uani 1 1 d .
C72 C 0.11192(14) 0.2203(2) -0.13361(15) 0.0501(8) Uani 1 1 d .
N73 N 0.13677(11) 0.16326(16) -0.16058(11) 0.0508(7) Uani 1 1 d .
C73 C 0.04097(13) 0.19809(19) -0.21831(13) 0.0469(8) Uani 1 1 d .
H73 H 0.0344 0.2377 -0.2498 0.056 Uiso 1 1 calc R
N74 N 0.07351(11) 0.06262(15) -0.22089(10) 0.0437(6) Uani 1 1 d .
C74 C 0.09784(14) 0.14391(19) -0.21484(13) 0.0495(8) Uani 1 1 d .
H74 H 0.1174 0.1575 -0.2450 0.059 Uiso 1 1 calc R
C75 C 0.10523(13) -0.00503(19) -0.23413(13) 0.0478(8) Uani 1 1 d .
H75A H 0.1317 0.0139 -0.2571 0.057 Uiso 1 1 calc R
H75B H 0.0755 -0.0436 -0.2569 0.057 Uiso 1 1 calc R
C76 C 0.19814(14) 0.13312(19) -0.14000(14) 0.0547(9) Uani 1 1 d .
H76A H 0.2209 0.1693 -0.1098 0.066 Uiso 1 1 calc R
H76B H 0.2182 0.1353 -0.1705 0.066 Uiso 1 1 calc R
O81 O 0.07955(10) -0.15662(14) -0.18529(9) 0.0551(6) Uani 1 1 d .
N81 N 0.14206(11) -0.04759(16) -0.18610(11) 0.0496(7) Uani 1 1 d .
C81 C 0.12533(16) -0.1188(2) -0.16604(14) 0.0507(8) Uani 1 1 d .
O82 O 0.24317(10) 0.08253(15) -0.02705(10) 0.0617(6) Uani 1 1 d .
N82 N 0.20122(11) 0.04986(16) -0.11880(11) 0.0504(7) Uani 1 1 d .
C82 C 0.23093(14) 0.0333(2) -0.06439(15) 0.0484(8) Uani 1 1 d .
N83 N 0.24304(11) -0.04696(16) -0.06007(11) 0.0483(7) Uani 1 1 d .
C83 C 0.20147(13) -0.01847(19) -0.15461(13) 0.0486(8) Uani 1 1 d .
H83 H 0.2288 -0.0090 -0.1792 0.058 Uiso 1 1 calc R
N84 N 0.17305(11) -0.14094(16) -0.11930(10) 0.0479(7) Uani 1 1 d .
C84 C 0.22499(14) -0.08955(19) -0.11276(13) 0.0497(8) Uani 1 1 d .
H84 H 0.2598 -0.1190 -0.1210 0.060 Uiso 1 1 calc R
C85 C 0.17867(15) -0.2251(2) -0.10172(13) 0.0546(9) Uani 1 1 d .
H85A H 0.2168 -0.2479 -0.1068 0.065 Uiso 1 1 calc R
H85B H 0.1444 -0.2568 -0.1252 0.065 Uiso 1 1 calc R
C86 C 0.28108(14) -0.0840(2) -0.01000(14) 0.0566(9) Uani 1 1 d .
H86A H 0.3003 -0.0407 0.0165 0.068 Uiso 1 1 calc R
H86B H 0.3138 -0.1153 -0.0196 0.068 Uiso 1 1 calc R
N111 N 0.54551(13) 0.43125(18) 0.05908(12) 0.0705(9) Uani 1 1 d .
H11A H 0.5213 0.3897 0.0653 0.085 Uiso 1 1 calc R
H11B H 0.5779 0.4088 0.0492 0.085 Uiso 1 1 calc R
C121 C 0.56711(19) 0.4799(3) 0.10956(17) 0.0880(13) Uani 1 1 d .
H12A H 0.5753 0.4443 0.1427 0.106 Uiso 1 1 calc R
H12B H 0.6054 0.5077 0.1092 0.106 Uiso 1 1 calc R
C131 C 0.52344(18) 0.5371(3) 0.11213(17) 0.0776(11) Uani 1 1 d .
H13A H 0.5413 0.5782 0.1409 0.093 Uiso 1 1 calc R
H13B H 0.4896 0.5101 0.1228 0.093 Uiso 1 1 calc R
N141 N 0.50011(14) 0.5775(2) 0.05760(13) 0.0800(10) Uani 1 1 d .
H14A H 0.5244 0.6211 0.0549 0.096 Uiso 1 1 calc R
H14B H 0.4614 0.5963 0.0539 0.096 Uiso 1 1 calc R
N211 N -0.02151(16) -0.0513(2) -0.07051(14) 0.0939(11) Uani 1 1 d .
H21A H -0.0254 -0.1063 -0.0660 0.113 Uiso 1 1 calc R
H21B H -0.0583 -0.0317 -0.0912 0.113 Uiso 1 1 calc R
C221 C 0.02392(19) -0.0365(3) -0.09972(17) 0.0820(12) Uani 1 1 d .
H22A H 0.0053 -0.0393 -0.1404 0.098 Uiso 1 1 calc R
H22B H 0.0560 -0.0785 -0.0896 0.098 Uiso 1 1 calc R
C231 C 0.0500(2) 0.0432(3) -0.08472(18) 0.0926(14) Uani 1 1 d .
H23A H 0.0197 0.0857 -0.1009 0.111 Uiso 1 1 calc R
H23B H 0.0855 0.0507 -0.0996 0.111 Uiso 1 1 calc R
N241 N 0.06832(14) 0.0501(2) -0.02448(14) 0.0795(9) Uani 1 1 d .
H24A H 0.0735 0.1037 -0.0137 0.095 Uiso 1 1 calc R
H24B H 0.1040 0.0225 -0.0096 0.095 Uiso 1 1 calc R
O1W O 0.2140(2) 0.1187(3) 0.0741(2) 0.0884(16) Uani 0.50 1 d P
O2W O 0.28728(12) 0.20342(17) 0.16566(11) 0.0918(9) Uani 1 1 d .
O3W O 0.22270(12) 0.33172(17) 0.22144(11) 0.0921(8) Uani 1 1 d .
O4W O 0.34188(13) 0.35329(18) 0.29596(12) 0.1001(9) Uani 1 1 d .
O5W O 0.3416(2) 0.4315(3) 0.3955(2) 0.0811(15) Uani 0.50 1 d P
O6W O 0.44706(11) 0.24959(17) 0.42186(11) 0.0865(8) Uani 1 1 d .
O7W O 0.3914(2) 0.6250(3) 0.3169(2) 0.0954(18) Uani 0.50 1 d P
O8W O 0.20735(10) 0.71968(15) 0.28212(10) 0.0726(7) Uani 1 1 d .
O9W O 0.0156(2) 0.3985(4) 0.1532(2) 0.0948(18) Uani 0.50 1 d P
O10W O 0.6530(2) 0.2617(3) 0.5932(2) 0.0804(15) Uani 0.50 1 d P
O11W O -0.0962(2) 0.4722(3) 0.1046(2) 0.0891(17) Uani 0.50 1 d P
O12W O -0.0813(2) 0.5445(4) 0.0042(2) 0.1015(19) Uani 0.50 1 d P
O13W O 0.50142(12) 0.25686(16) 0.05014(11) 0.0875(8) Uani 1 1 d .
O15W O 0.0848(2) 0.4905(4) 0.1129(2) 0.1014(19) Uani 0.50 1 d P
O16W O 0.5033(2) 0.2708(3) 0.3343(2) 0.0836(16) Uani 0.50 1 d P
O17W O 0.20998(8) 0.49694(13) 0.16982(8) 0.0496(5) Uani 1 1 d .
O18W O 0.2725(2) 0.6048(3) 0.2474(2) 0.0911(17) Uani 0.50 1 d P
O19W O 0.4738(5) 0.5111(7) 0.3616(5) 0.103(4) Uani 0.25 1 d P
O20W O 0.5650(4) 0.4579(6) 0.4305(4) 0.076(3) Uani 0.25 1 d P
O21W O 0.1192(2) 0.2231(3) 0.0183(2) 0.0880(16) Uani 0.50 1 d P
O22W O 0.6324(5) 0.5759(7) 0.4406(5) 0.100(4) Uani 0.25 1 d P
O23W O 0.0336(4) 0.2449(7) 0.0546(4) 0.084(3) Uani 0.25 1 d P
O24W O 0.14586(12) 0.04832(17) 0.13774(11) 0.0883(8) Uani 1 1 d .
O25W O 0.1218(2) 0.1993(4) 0.1810(2) 0.0968(18) Uani 0.50 1 d P
O26W O 0.10955(12) 0.11697(17) 0.26857(12) 0.0950(9) Uani 1 1 d .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N141 Co1 N141 180.0(2) 3_665 .
N141 Co1 N111 85.77(13) 3_665 3_665
N141 Co1 N111 94.23(13) . 3_665
N141 Co1 N111 94.23(13) 3_665 .
N141 Co1 N111 85.77(13) . .
N111 Co1 N111 180.00(19) 3_665 .
N141 Co1 Cl1 89.73(10) 3_665 3_665
N141 Co1 Cl1 90.27(10) . 3_665
N111 Co1 Cl1 89.98(9) 3_665 3_665
N111 Co1 Cl1 90.02(9) . 3_665
N141 Co1 Cl1 90.27(10) 3_665 .
N141 Co1 Cl1 89.73(10) . .
N111 Co1 Cl1 90.02(9) 3_665 .
N111 Co1 Cl1 89.98(9) . .
Cl1 Co1 Cl1 180.00(5) 3_665 .
N211 Co2 N211 180.0(2) . 3
N211 Co2 N241 85.89(15) . .
N211 Co2 N241 94.11(15) 3 .
N211 Co2 N241 94.11(15) . 3
N211 Co2 N241 85.89(15) 3 3
N241 Co2 N241 180.0(2) . 3
N211 Co2 Cl2 90.66(11) . 3
N211 Co2 Cl2 89.34(11) 3 3
N241 Co2 Cl2 89.45(10) . 3
N241 Co2 Cl2 90.55(10) 3 3
N211 Co2 Cl2 89.34(11) . .
N211 Co2 Cl2 90.66(11) 3 .
N241 Co2 Cl2 90.55(10) . .
N241 Co2 Cl2 89.45(10) 3 .
Cl2 Co2 Cl2 180.00(9) 3 .
C11 N11 C13 111.7(3) . .
C11 N11 C46 120.5(3) . 3_665
C13 N11 C46 122.0(3) . 3_665
O11 C11 N13 127.4(3) . .
O11 C11 N11 124.2(3) . .
N13 C11 N11 108.4(3) . .
C12 N12 C45 124.1(3) . 3_665
C12 N12 C13 112.0(3) . .
C45 N12 C13 123.7(3) 3_665 .
O12 C12 N12 125.6(3) . .
O12 C12 N14 124.3(3) . .
N12 C12 N14 110.1(3) . .
C11 N13 C15 123.1(3) . .
C11 N13 C14 111.8(2) . .
C15 N13 C14 123.7(2) . .
N11 C13 N12 112.1(2) . .
N11 C13 C14 103.3(2) . .
N12 C13 C14 103.3(2) . .
C12 N14 C16 123.0(3) . .
C12 N14 C14 109.4(2) . .
C16 N14 C14 123.0(2) . .
N13 C14 N14 113.1(2) . .
N13 C14 C13 103.9(2) . .
N14 C14 C13 104.7(2) . .
N13 C15 N21 113.1(2) . .
N14 C16 N22 112.6(2) . .
C21 N21 C23 112.2(2) . .
C21 N21 C15 122.5(2) . .
C23 N21 C15 122.0(2) . .
O21 C21 N21 125.9(3) . .
O21 C21 N23 124.8(3) . .
N21 C21 N23 109.2(3) . .
C22 N22 C16 122.8(3) . .
C22 N22 C23 112.2(2) . .
C16 N22 C23 120.8(2) . .
O22 C22 N22 126.6(3) . .
O22 C22 N24 125.5(3) . .
N22 C22 N24 107.9(3) . .
C21 N23 C25 122.7(2) . .
C21 N23 C24 110.3(2) . .
C25 N23 C24 123.3(2) . .
N21 C23 N22 113.2(2) . .
N21 C23 C24 103.7(2) . .
N22 C23 C24 103.0(2) . .
C22 N24 C26 121.8(3) . .
C22 N24 C24 111.0(2) . .
C26 N24 C24 123.8(2) . .
N24 C24 N23 113.3(2) . .
N24 C24 C23 105.2(2) . .
N23 C24 C23 104.4(2) . .
N23 C25 N31 114.4(2) . .
N32 C26 N24 112.8(2) . .
C31 N31 C25 121.5(2) . .
C31 N31 C33 113.4(2) . .
C25 N31 C33 123.7(2) . .
O31 C31 N33 125.5(3) . .
O31 C31 N31 127.0(3) . .
N33 C31 N31 107.4(3) . .
C32 N32 C26 119.5(3) . .
C32 N32 C33 112.9(2) . .
C26 N32 C33 122.4(2) . .
O32 C32 N34 127.3(3) . .
O32 C32 N32 125.9(3) . .
N34 C32 N32 106.8(3) . .
C31 N33 C35 121.0(3) . .
C31 N33 C34 111.9(2) . .
C35 N33 C34 122.0(2) . .
N31 C33 N32 114.7(2) . .
N31 C33 C34 103.5(2) . .
N32 C33 C34 103.7(2) . .
C32 N34 C36 122.8(3) . .
C32 N34 C34 112.6(3) . .
C36 N34 C34 119.5(3) . .
N33 C34 N34 112.1(2) . .
N33 C34 C33 103.3(2) . .
N34 C34 C33 103.2(2) . .
N41 C35 N33 113.4(3) . .
N42 C36 N34 112.7(2) . .
C41 N41 C35 121.0(3) . .
C41 N41 C43 111.0(3) . .
C35 N41 C43 124.3(2) . .
O41 C41 N44 125.1(3) . .
O41 C41 N41 125.0(3) . .
N44 C41 N41 109.8(3) . .
C42 N42 C36 122.6(3) . .
C42 N42 C43 111.6(2) . .
C36 N42 C43 121.9(3) . .
O42 C42 N43 126.6(3) . .
O42 C42 N42 125.9(3) . .
N43 C42 N42 107.4(3) . .
C42 N43 C44 113.8(3) . .
C42 N43 C46 121.5(3) . .
C44 N43 C46 124.1(3) . .
N42 C43 N41 113.6(2) . .
N42 C43 C44 103.7(2) . .
N41 C43 C44 103.3(2) . .
C41 N44 C45 122.7(3) . .
C41 N44 C44 111.6(3) . .
C45 N44 C44 122.1(3) . .
N43 C44 N44 114.6(3) . .
N43 C44 C43 103.1(3) . .
N44 C44 C43 103.7(2) . .
N12 C45 N44 112.8(3) 3_665 .
N43 C46 N11 111.4(3) . 3_665
C51 N51 C53 113.1(3) . .
C51 N51 C86 120.3(3) . 3
C53 N51 C86 123.0(3) . 3
O51 C51 N54 125.6(3) . .
O51 C51 N51 127.5(3) . .
N54 C51 N51 106.9(3) . .
C52 N52 C53 112.0(3) . .
C52 N52 C85 122.0(3) . 3
C53 N52 C85 120.6(3) . 3
O52 C52 N52 127.2(3) . .
O52 C52 N53 122.4(3) . .
N52 C52 N53 110.5(3) . .
C52 N53 C56 122.9(3) . .
C52 N53 C54 110.5(3) . .
C56 N53 C54 125.0(3) . .
N52 C53 N51 113.3(3) . .
N52 C53 C54 103.6(2) . .
N51 C53 C54 103.3(2) . .
C51 N54 C55 121.2(3) . .
C51 N54 C54 111.9(2) . .
C55 N54 C54 122.6(3) . .
N54 C54 N53 113.7(2) . .
N54 C54 C53 104.0(2) . .
N53 C54 C53 102.7(2) . .
N54 C55 N61 113.9(2) . .
N53 C56 N62 113.8(3) . .
C61 N61 C63 113.7(2) . .
C61 N61 C55 120.5(3) . .
C63 N61 C55 122.5(2) . .
O61 C61 N61 127.0(3) . .
O61 C61 N64 126.3(3) . .
N61 C61 N64 106.8(3) . .
C62 N62 C56 122.0(3) . .
C62 N62 C63 112.4(3) . .
C56 N62 C63 121.7(2) . .
O62 C62 N62 126.1(3) . .
O62 C62 N63 125.9(3) . .
N62 C62 N63 108.1(3) . .
C62 N63 C64 112.2(2) . .
C62 N63 C66 123.5(3) . .
C64 N63 C66 122.7(3) . .
N61 C63 N62 113.6(2) . .
N61 C63 C64 103.4(2) . .
N62 C63 C64 102.8(2) . .
C61 N64 C65 120.7(2) . .
C61 N64 C64 111.6(2) . .
C65 N64 C64 123.1(2) . .
N63 C64 N64 115.1(2) . .
N63 C64 C63 104.4(2) . .
N64 C64 C63 104.0(2) . .
N64 C65 N71 114.6(2) . .
N72 C66 N63 114.9(3) . .
C71 N71 C73 112.7(3) . .
C71 N71 C65 121.4(3) . .
C73 N71 C65 123.6(3) . .
O71 C71 N71 125.7(3) . .
O71 C71 N74 125.8(3) . .
N71 C71 N74 108.5(3) . .
C72 N72 C66 122.4(3) . .
C72 N72 C73 111.8(3) . .
C66 N72 C73 122.3(3) . .
O72 C72 N72 126.8(3) . .
O72 C72 N73 123.7(3) . .
N72 C72 N73 109.4(3) . .
C72 N73 C74 112.4(3) . .
C72 N73 C76 123.7(3) . .
C74 N73 C76 123.5(3) . .
N71 C73 N72 115.4(3) . .
N71 C73 C74 103.6(2) . .
N72 C73 C74 103.6(2) . .
C71 N74 C75 121.8(3) . .
C71 N74 C74 111.3(3) . .
C75 N74 C74 123.1(2) . .
N73 C74 N74 115.3(3) . .
N73 C74 C73 102.8(2) . .
N74 C74 C73 103.4(2) . .
N74 C75 N81 114.1(2) . .
N73 C76 N82 113.4(3) . .
C81 N81 C75 124.0(3) . .
C81 N81 C83 113.4(3) . .
C75 N81 C83 122.6(3) . .
O81 C81 N81 126.6(3) . .
O81 C81 N84 126.4(3) . .
N81 C81 N84 107.0(3) . .
C82 N82 C83 112.1(3) . .
C82 N82 C76 120.4(3) . .
C83 N82 C76 121.0(3) . .
O82 C82 N83 126.5(3) . .
O82 C82 N82 125.4(3) . .
N83 C82 N82 108.1(3) . .
C82 N83 C84 113.6(3) . .
C82 N83 C86 122.9(3) . .
C84 N83 C86 122.4(3) . .
N82 C83 N81 115.7(3) . .
N82 C83 C84 103.2(2) . .
N81 C83 C84 102.5(2) . .
C81 N84 C84 112.0(3) . .
C81 N84 C85 118.8(3) . .
C84 N84 C85 121.8(3) . .
N84 C84 N83 114.4(3) . .
N84 C84 C83 103.9(2) . .
N83 C84 C83 101.9(2) . .
N84 C85 N52 110.9(3) . 3
N83 C86 N51 112.2(2) . 3
C121 N111 Co1 108.9(2) . .
C131 C121 N111 109.4(3) . .
C121 C131 N141 110.4(4) . .
C131 N141 Co1 108.5(2) . .
C221 N211 Co2 110.6(3) . .
N211 C221 C231 108.9(4) . .
C221 C231 N241 108.8(4) . .
C231 N241 Co2 104.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N141 1.920(3) 3_665
Co1 N141 1.920(3) .
Co1 N111 1.925(3) 3_665
Co1 N111 1.925(3) .
Co1 Cl1 2.2402(9) 3_665
Co1 Cl1 2.2402(9) .
Co2 N211 1.892(3) .
Co2 N211 1.892(3) 3
Co2 N241 2.004(3) .
Co2 N241 2.004(3) 3
Co2 Cl2 2.2087(11) 3
Co2 Cl2 2.2087(11) .
O11 C11 1.246(3) .
N11 C11 1.374(4) .
N11 C13 1.449(4) .
N11 C46 1.460(4) 3_665
C11 N13 1.369(4) .
O12 C12 1.235(4) .
N12 C12 1.352(4) .
N12 C45 1.429(4) 3_665
N12 C13 1.465(4) .
C12 N14 1.394(4) .
N13 C15 1.444(4) .
N13 C14 1.448(3) .
C13 C14 1.537(4) .
N14 C16 1.428(4) .
N14 C14 1.469(3) .
C15 N21 1.459(3) .
C16 N22 1.435(4) .
O21 C21 1.237(3) .
N21 C21 1.350(3) .
N21 C23 1.443(3) .
C21 N23 1.368(3) .
O22 C22 1.210(3) .
N22 C22 1.365(4) .
N22 C23 1.471(3) .
C22 N24 1.386(4) .
N23 C25 1.434(3) .
N23 C24 1.462(3) .
C23 C24 1.512(4) .
N24 C26 1.443(3) .
N24 C24 1.453(3) .
C25 N31 1.434(3) .
C26 N32 1.425(3) .
O31 C31 1.203(3) .
N31 C31 1.400(4) .
N31 C33 1.440(4) .
C31 N33 1.376(4) .
O32 C32 1.189(3) .
N32 C32 1.415(4) .
N32 C33 1.443(4) .
C32 N34 1.371(4) .
N33 C35 1.446(3) .
N33 C34 1.484(4) .
C33 C34 1.555(4) .
N34 C36 1.457(4) .
N34 C34 1.485(4) .
C35 N41 1.438(4) .
C36 N42 1.447(3) .
O41 C41 1.220(4) .
N41 C41 1.363(4) .
N41 C43 1.461(4) .
C41 N44 1.349(4) .
O42 C42 1.203(4) .
N42 C42 1.377(4) .
N42 C43 1.454(4) .
C42 N43 1.361(4) .
N43 C44 1.429(4) .
N43 C46 1.454(4) .
C43 C44 1.537(4) .
N44 C45 1.440(4) .
N44 C44 1.450(4) .
C45 N12 1.429(4) 3_665
C46 N11 1.460(4) 3_665
O51 C51 1.223(4) .
N51 C51 1.378(4) .
N51 C53 1.443(4) .
N51 C86 1.464(4) 3
C51 N54 1.380(4) .
O52 C52 1.270(4) .
N52 C52 1.311(4) .
N52 C53 1.442(4) .
N52 C85 1.468(4) 3
C52 N53 1.361(4) .
N53 C56 1.439(4) .
N53 C54 1.460(4) .
C53 C54 1.531(4) .
N54 C55 1.440(4) .
N54 C54 1.451(4) .
C55 N61 1.448(4) .
C56 N62 1.449(4) .
O61 C61 1.212(3) .
N61 C61 1.372(4) .
N61 C63 1.430(4) .
C61 N64 1.393(4) .
O62 C62 1.224(3) .
N62 C62 1.356(4) .
N62 C63 1.469(4) .
C62 N63 1.384(4) .
N63 C64 1.433(3) .
N63 C66 1.439(4) .
C63 C64 1.536(4) .
N64 C65 1.422(3) .
N64 C64 1.450(4) .
C65 N71 1.449(3) .
C66 N72 1.426(4) .
O71 C71 1.238(4) .
N71 C71 1.367(4) .
N71 C73 1.416(4) .
C71 N74 1.379(4) .
O72 C72 1.243(4) .
N72 C72 1.353(4) .
N72 C73 1.448(4) .
C72 N73 1.365(4) .
N73 C74 1.441(4) .
N73 C76 1.447(4) .
C73 C74 1.561(4) .
N74 C75 1.416(4) .
N74 C74 1.441(4) .
C75 N81 1.446(4) .
C76 N82 1.463(4) .
O81 C81 1.201(4) .
N81 C81 1.369(4) .
N81 C83 1.455(4) .
C81 N84 1.413(4) .
O82 C82 1.209(4) .
N82 C82 1.371(4) .
N82 C83 1.437(4) .
C82 N83 1.348(4) .
N83 C84 1.448(4) .
N83 C86 1.449(4) .
C83 C84 1.563(4) .
N84 C84 1.432(4) .
N84 C85 1.447(4) .
C85 N52 1.468(4) 3
C86 N51 1.464(4) 3
N111 C121 1.461(4) .
C121 C131 1.386(5) .
C131 N141 1.478(4) .
N211 C221 1.443(5) .
C221 C231 1.447(5) .
C231 N241 1.451(5) .
