#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304664.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_4304664
loop_
_publ_author_name
'Jianhong Bi'
'Lingtao Kong'
'Zixiang Huang'
'Jinhuai Liu'
_publ_section_title
;
Self-Encapsulation of [MII(phen)2(H2O)2]2+ (M = Co, Zn) in One-Dimensional
Nanochannels of [MII(H2O)6(BTC)2]4- (M = Co, Cu, Mn): A High HQ/CAT Ratio
Catalyst for Hydroxylation of Phenols
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4564
_journal_page_last               4569
_journal_paper_doi               10.1021/ic7022049
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C66 H101 Co3 N8 O42.5'
_chemical_formula_weight         1863.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.916(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.738(3)
_cell_length_b                   19.127(4)
_cell_length_c                   18.040(4)
_cell_measurement_reflns_used    6891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.13
_cell_volume                     4394.7(17)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  RIGAKU-MERCURY-CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32345
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5210
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.428
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0810
_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)+(0.1582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2209
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                6904
_reflns_number_total             9964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7022049-file003_1.cif
_cod_data_source_block           compound-1(CCDC-607368)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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_formula_sum        'C66 H101 Co3 N8 O42.50'
_cod_database_code               4304664
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.48552(4) 0.42701(2) 0.26443(3) 0.04220(19) Uani 1 1 d . . .
Co2 Co 0.0000 0.5000 0.0000 0.0440(2) Uani 1 2 d S . .
N1 N 0.4720(3) 0.49836(16) 0.35825(19) 0.0546(9) Uani 1 1 d . . .
N2 N 0.6443(3) 0.45249(19) 0.2874(2) 0.0568(8) Uani 1 1 d . . .
N3 N 0.4944(3) 0.32760(16) 0.33230(18) 0.0539(8) Uani 1 1 d . . .
N4 N 0.3252(3) 0.39595(16) 0.27542(18) 0.0515(8) Uani 1 1 d . . .
C1 C 0.2104(3) 0.16085(18) 0.25029(18) 0.0390(7) Uani 1 1 d . . .
C2 C 0.1553(3) 0.20696(18) 0.20450(19) 0.0418(8) Uani 1 1 d . . .
H2A H 0.0824 0.2082 0.2059 0.050 Uiso 1 1 calc R . .
C3 C 0.2084(3) 0.25132(17) 0.15640(18) 0.0373(7) Uani 1 1 d . . .
C4 C 0.3173(3) 0.24727(16) 0.15348(18) 0.0348(7) Uani 1 1 d . . .
H4A H 0.3532 0.2767 0.1216 0.042 Uiso 1 1 calc R . .
C5 C 0.3733(2) 0.20015(16) 0.19726(17) 0.0341(6) Uani 1 1 d . . .
C6 C 0.3185(3) 0.15755(17) 0.24647(17) 0.0366(7) Uani 1 1 d . . .
H6A H 0.3553 0.1266 0.2770 0.044 Uiso 1 1 calc R . .
C7 C 0.1530(3) 0.1145(2) 0.3044(2) 0.0471(8) Uani 1 1 d . . .
C8 C 0.1495(3) 0.30347(19) 0.1098(2) 0.0447(8) Uani 1 1 d . . .
C9 C 0.4909(3) 0.19585(16) 0.19445(18) 0.0365(7) Uani 1 1 d . . .
C11 C 0.3888(5) 0.5234(2) 0.3887(3) 0.0665(12) Uani 1 1 d . . .
H11B H 0.3236 0.5076 0.3720 0.080 Uiso 1 1 calc R . .
C12 C 0.3922(6) 0.5734(3) 0.4458(3) 0.0870(19) Uani 1 1 d . . .
H12B H 0.3306 0.5902 0.4663 0.104 Uiso 1 1 calc R . .
C13 C 0.4857(7) 0.5965(3) 0.4702(3) 0.094(2) Uani 1 1 d . . .
H13A H 0.4892 0.6294 0.5082 0.113 Uiso 1 1 calc R . .
C14 C 0.5782(6) 0.5716(2) 0.4389(3) 0.0815(19) Uani 1 1 d . . .
C15 C 0.6826(8) 0.5928(3) 0.4619(4) 0.107(3) Uani 1 1 d . . .
H15A H 0.6904 0.6250 0.5002 0.128 Uiso 1 1 calc R . .
C16 C 0.7652(7) 0.5683(4) 0.4310(5) 0.111(3) Uani 1 1 d . . .
H16A H 0.8309 0.5834 0.4475 0.133 Uiso 1 1 calc R . .
C17 C 0.7585(5) 0.5176(3) 0.3711(3) 0.0812(17) Uani 1 1 d . . .
C18 C 0.8453(5) 0.4916(3) 0.3328(5) 0.102(2) Uani 1 1 d . . .
H18A H 0.9129 0.5044 0.3476 0.122 Uiso 1 1 calc R . .
C19 C 0.8306(5) 0.4478(4) 0.2743(5) 0.107(2) Uani 1 1 d . . .
H19A H 0.8691 0.4052 0.2851 0.128 Uiso 1 1 calc R . .
H19B H 0.8632 0.4692 0.2317 0.128 Uiso 1 1 calc R . .
C20 C 0.7270(4) 0.4285(3) 0.2527(4) 0.0788(15) Uani 1 1 d . . .
H20A H 0.7173 0.3981 0.2130 0.095 Uiso 1 1 calc R . .
C21 C 0.6594(4) 0.4965(2) 0.3459(3) 0.0615(12) Uani 1 1 d . . .
C22 C 0.5672(4) 0.5223(2) 0.3820(2) 0.0633(12) Uani 1 1 d . . .
C31 C 0.5768(5) 0.2930(2) 0.3585(3) 0.0696(13) Uani 1 1 d . . .
H31A H 0.6431 0.3071 0.3436 0.083 Uiso 1 1 calc R . .
C32 C 0.5700(6) 0.2372(3) 0.4069(3) 0.0830(16) Uani 1 1 d . . .
H32A H 0.6299 0.2133 0.4225 0.100 Uiso 1 1 calc R . .
C33 C 0.4755(6) 0.2186(3) 0.4306(3) 0.0873(19) Uani 1 1 d . . .
H33A H 0.4700 0.1815 0.4637 0.105 Uiso 1 1 calc R . .
C34 C 0.3849(5) 0.2530(2) 0.4071(2) 0.0672(13) Uani 1 1 d . . .
C35 C 0.2802(5) 0.2374(3) 0.4295(3) 0.0784(17) Uani 1 1 d . . .
H35A H 0.2703 0.2022 0.4642 0.094 Uiso 1 1 calc R . .
C36 C 0.1969(5) 0.2711(3) 0.4030(3) 0.0796(16) Uani 1 1 d . . .
H36A H 0.1306 0.2592 0.4196 0.096 Uiso 1 1 calc R . .
C37 C 0.2071(4) 0.3260(2) 0.3488(3) 0.0640(12) Uani 1 1 d . . .
C38 C 0.1219(4) 0.3613(3) 0.3148(4) 0.0837(16) Uani 1 1 d . . .
H38A H 0.0537 0.3506 0.3285 0.100 Uiso 1 1 calc R . .
C39 C 0.1381(5) 0.4097(3) 0.2635(4) 0.0842(16) Uani 1 1 d . . .
H39A H 0.0815 0.4319 0.2403 0.101 Uiso 1 1 calc R . .
C40 C 0.2418(4) 0.4271(2) 0.2443(3) 0.0656(12) Uani 1 1 d . . .
H40A H 0.2524 0.4615 0.2087 0.079 Uiso 1 1 calc R . .
C41 C 0.3086(3) 0.34402(19) 0.3261(2) 0.0493(9) Uani 1 1 d . . .
C42 C 0.3981(4) 0.30779(19) 0.3558(2) 0.0530(10) Uani 1 1 d . . .
O1 O 0.2068(2) 0.08016(15) 0.34933(15) 0.0540(7) Uani 1 1 d . . .
O2 O 0.0545(2) 0.11603(19) 0.30308(17) 0.0700(9) Uani 1 1 d . . .
O3 O 0.0515(2) 0.29828(18) 0.1046(2) 0.0711(9) Uani 1 1 d . . .
O4 O 0.2013(2) 0.35001(13) 0.07791(15) 0.0498(6) Uani 1 1 d . . .
O5 O 0.53788(19) 0.24185(13) 0.15672(16) 0.0517(7) Uani 1 1 d . . .
O6 O 0.53659(19) 0.14775(13) 0.22809(15) 0.0486(6) Uani 1 1 d . . .
O11 O 0.5196(2) 0.37913(12) 0.16469(14) 0.0459(6) Uani 1 1 d . . .
O12 O 0.4571(2) 0.52720(13) 0.19141(15) 0.0499(6) Uani 1 1 d . . .
O21 O 0.0654(2) 0.60183(17) -0.0338(2) 0.0739(10) Uani 1 1 d . . .
O22 O 0.0518(2) 0.51952(17) 0.11582(15) 0.0591(7) Uani 1 1 d . . .
O23 O -0.14637(19) 0.54926(13) 0.01523(13) 0.0440(6) Uani 1 1 d . . .
O31 O -0.1245(4) 0.2910(3) 0.1922(3) 0.1304(19) Uani 1 1 d . . .
O32 O -0.0896(4) 0.0907(3) 0.1843(2) 0.1036(13) Uani 1 1 d . . .
O33 O 0.7452(3) 0.1552(3) 0.2602(2) 0.0992(13) Uani 1 1 d . . .
O34 O 0.7194(3) 0.2611(2) 0.0851(2) 0.0871(11) Uani 1 1 d . . .
O35 O 0.2856(3) 0.60453(18) -0.0306(2) 0.0738(9) Uani 1 1 d . . .
O36 O 0.2623(3) 0.56701(18) 0.1196(2) 0.0733(9) Uani 1 1 d . . .
O37 O 0.3890(3) 0.42254(17) 0.05907(18) 0.0704(9) Uani 1 1 d . . .
O38 O 0.3807(2) 0.02004(17) 0.41482(16) 0.0589(7) Uani 1 1 d . . .
O39 O 0.8025(6) 0.1777(5) -0.0317(4) 0.091(2) Uani 0.50 1 d P . .
O40 O -0.0150(5) 0.1544(4) 0.0543(4) 0.0739(17) Uani 0.50 1 d P . .
O41 O -0.1667(12) 0.2864(10) 0.3386(8) 0.098(6) Uani 0.25 1 d P . .
O42 O -0.1040(9) 0.2357(6) 0.3412(6) 0.128(3) Uani 0.50 1 d P . .
O43 O -0.0441(8) 0.1965(4) 0.4042(5) 0.105(3) Uani 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'
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
O11 Co1 N2 93.41(13) . . ?
O11 Co1 N4 99.86(11) . . ?
N2 Co1 N4 163.16(13) . . ?
O11 Co1 N1 165.97(11) . . ?
N2 Co1 N1 77.93(15) . . ?
N4 Co1 N1 90.83(13) . . ?
O11 Co1 N3 95.12(11) . . ?
N2 Co1 N3 92.74(14) . . ?
N4 Co1 N3 75.89(13) . . ?
N1 Co1 N3 96.29(12) . . ?
O11 Co1 O12 84.61(9) . . ?
N2 Co1 O12 93.47(12) . . ?
N4 Co1 O12 98.02(11) . . ?
N1 Co1 O12 84.92(11) . . ?
N3 Co1 O12 173.78(12) . . ?
O23 Co2 O23 180.0 3_565 . ?
O23 Co2 O21 91.12(11) 3_565 . ?
O23 Co2 O21 88.88(11) . . ?
O23 Co2 O21 88.88(11) 3_565 3_565 ?
O23 Co2 O21 91.12(11) . 3_565 ?
O21 Co2 O21 180.00(19) . 3_565 ?
O23 Co2 O22 87.00(10) 3_565 . ?
O23 Co2 O22 93.00(10) . . ?
O21 Co2 O22 90.23(13) . . ?
O21 Co2 O22 89.77(13) 3_565 . ?
O23 Co2 O22 93.00(10) 3_565 3_565 ?
O23 Co2 O22 87.00(10) . 3_565 ?
O21 Co2 O22 89.77(13) . 3_565 ?
O21 Co2 O22 90.23(13) 3_565 3_565 ?
O22 Co2 O22 180.0 . 3_565 ?
C11 N1 C22 118.3(4) . . ?
C11 N1 Co1 129.5(3) . . ?
C22 N1 Co1 112.0(3) . . ?
C20 N2 C21 118.7(4) . . ?
C20 N2 Co1 126.6(4) . . ?
C21 N2 Co1 114.6(3) . . ?
C31 N3 C42 117.7(4) . . ?
C31 N3 Co1 130.3(3) . . ?
C42 N3 Co1 111.4(3) . . ?
C40 N4 C41 118.4(4) . . ?
C40 N4 Co1 126.3(3) . . ?
C41 N4 Co1 114.9(3) . . ?
C6 C1 C2 119.6(3) . . ?
C6 C1 C7 119.8(3) . . ?
C2 C1 C7 120.6(3) . . ?
C1 C2 C3 120.7(3) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 C8 120.4(3) . . ?
C2 C3 C8 120.7(3) . . ?
C5 C4 C3 121.2(3) . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 C9 121.4(3) . . ?
C6 C5 C9 119.8(3) . . ?
C1 C6 C5 120.9(3) . . ?
O1 C7 O2 124.5(3) . . ?
O1 C7 C1 117.6(3) . . ?
O2 C7 C1 117.8(3) . . ?
O4 C8 O3 123.5(3) . . ?
O4 C8 C3 117.9(3) . . ?
O3 C8 C3 118.6(3) . . ?
O6 C9 O5 123.7(3) . . ?
O6 C9 C5 119.0(3) . . ?
O5 C9 C5 117.4(3) . . ?
N1 C11 C12 123.2(6) . . ?
C13 C12 C11 118.9(6) . . ?
C12 C13 C14 120.4(5) . . ?
C22 C14 C13 116.8(6) . . ?
C22 C14 C15 118.8(7) . . ?
C13 C14 C15 124.5(6) . . ?
C16 C15 C14 121.9(7) . . ?
C15 C16 C17 121.7(7) . . ?
C21 C17 C18 117.0(6) . . ?
C21 C17 C16 118.5(7) . . ?
C18 C17 C16 124.3(6) . . ?
C19 C18 C17 120.0(5) . . ?
C18 C19 C20 119.3(7) . . ?
N2 C20 C19 121.7(6) . . ?
N2 C21 C17 123.1(5) . . ?
N2 C21 C22 117.2(4) . . ?
C17 C21 C22 119.6(5) . . ?
N1 C22 C14 122.5(6) . . ?
N1 C22 C21 118.2(4) . . ?
C14 C22 C21 119.4(5) . . ?
N3 C31 C32 123.7(6) . . ?
C33 C32 C31 118.4(6) . . ?
C32 C33 C34 121.7(5) . . ?
C33 C34 C42 116.5(5) . . ?
C33 C34 C35 126.0(5) . . ?
C42 C34 C35 117.5(5) . . ?
C36 C35 C34 122.7(4) . . ?
C35 C36 C37 121.3(5) . . ?
C41 C37 C38 117.5(4) . . ?
C41 C37 C36 118.0(5) . . ?
C38 C37 C36 124.5(5) . . ?
C39 C38 C37 120.7(5) . . ?
C38 C39 C40 119.5(5) . . ?
N4 C40 C39 122.2(5) . . ?
N4 C41 C37 121.7(4) . . ?
N4 C41 C42 118.1(4) . . ?
C37 C41 C42 120.2(4) . . ?
N3 C42 C34 122.0(4) . . ?
N3 C42 C41 117.8(3) . . ?
C34 C42 C41 120.2(4) . . ?
C7 O1 O23 123.9(2) . 2_545 ?
C7 O1 O38 159.3(2) . . ?
O23 O1 O38 75.72(10) 2_545 . ?
C7 O2 O22 118.6(2) . 2_545 ?
C7 O2 O32 130.1(3) . . ?
O22 O2 O32 88.20(14) 2_545 . ?
C8 O3 O21 121.0(2) . 3_565 ?
C8 O3 O31 140.9(3) . . ?
O21 O3 O31 82.03(16) 3_565 . ?
C8 O4 O23 132.3(2) . 3_565 ?
C8 O4 O37 150.2(2) . . ?
O23 O4 O37 77.22(11) 3_565 . ?
C9 O5 O11 128.2(2) . . ?
C9 O5 O34 140.3(2) . . ?
O11 O5 O34 88.13(12) . . ?
C9 O6 O33 121.0(2) . . ?
C9 O6 O12 153.7(2) . 2_645 ?
O33 O6 O12 84.82(13) . 2_645 ?
Co1 O11 O5 120.46(12) . . ?
Co1 O11 O37 110.45(13) . . ?
O5 O11 O37 109.17(13) . . ?
Co1 O12 O38 103.37(11) . 2_655 ?
Co1 O12 O36 126.23(13) . . ?
O38 O12 O36 109.84(13) 2_655 . ?
Co2 O21 O35 113.09(13) . . ?
Co2 O21 O43 106.3(2) . 2 ?
O35 O21 O43 94.4(2) . 2 ?
Co2 O22 O36 110.18(13) . . ?
Co2 O22 O23 45.08(7) . 3_565 ?
O36 O22 O23 76.45(12) . 3_565 ?
O41 O31 O3 137.3(4) . . ?
O41 O31 O34 121.0(4) . 1_455 ?
O3 O31 O34 100.87(19) . 1_455 ?
O41 O31 O42 25.6(3) . . ?
O3 O31 O42 119.1(3) . . ?
O34 O31 O42 128.0(3) 1_455 . ?
O33 O32 O40 118.7(2) 1_455 . ?
O33 O32 O2 92.15(17) 1_455 . ?
O40 O32 O2 109.3(2) . . ?
O6 O33 O36 95.19(16) . 2_645 ?
O6 O33 O42 142.0(3) . 1_655 ?
O36 O33 O42 87.6(3) 2_645 1_655 ?
O5 O34 O35 106.51(15) . 3_665 ?
O5 O34 O39 127.5(2) . . ?
O35 O34 O39 105.3(2) 3_665 . ?
O21 O35 O36 83.98(13) . . ?
O21 O35 O38 114.02(15) . 4_565 ?
O36 O35 O38 99.83(14) . 4_565 ?
O35 O36 O22 99.93(14) . . ?
O35 O36 O12 113.29(15) . . ?
O22 O36 O12 137.24(15) . . ?
O11 O37 O4 106.66(13) . . ?
O11 O37 O38 143.13(16) . 4_565 ?
O4 O37 O38 106.63(13) . 4_565 ?
O41 O39 O40 115.1(5) 4_665 1_655 ?
O41 O39 O34 127.4(6) 4_665 . ?
O40 O39 O34 89.7(3) 1_655 . ?
O42 O41 O43 25.0(7) . . ?
O42 O41 O31 85.8(9) . . ?
O43 O41 O31 109.8(5) . . ?
O41 O42 O43 134.9(11) . . ?
O41 O42 O31 68.6(8) . . ?
O43 O42 O31 153.1(7) . . ?
O42 O43 O41 20.0(6) . . ?
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
Co1 O11 2.071(3) . ?
Co1 N2 2.116(3) . ?
Co1 N4 2.139(4) . ?
Co1 N1 2.183(3) . ?
Co1 N3 2.263(3) . ?
Co1 O12 2.350(3) . ?
Co2 O23 2.111(2) 3_565 ?
Co2 O23 2.111(2) . ?
Co2 O21 2.208(3) . ?
Co2 O21 2.208(3) 3_565 ?
Co2 O22 2.213(3) . ?
Co2 O22 2.213(3) 3_565 ?
N1 C11 1.293(6) . ?
N1 C22 1.360(6) . ?
N2 C20 1.317(6) . ?
N2 C21 1.361(6) . ?
N3 C31 1.321(6) . ?
N3 C42 1.359(6) . ?
N4 C40 1.334(6) . ?
N4 C41 1.369(5) . ?
C1 C6 1.381(5) . ?
C1 C2 1.391(5) . ?
C1 C7 1.515(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.391(4) . ?
C3 C8 1.498(5) . ?
C4 C5 1.388(4) . ?
C5 C6 1.400(4) . ?
C5 C9 1.502(4) . ?
C7 O1 1.241(4) . ?
C7 O2 1.255(4) . ?
C8 O4 1.253(4) . ?
C8 O3 1.255(4) . ?
C9 O6 1.242(4) . ?
C9 O5 1.268(4) . ?
C11 C12 1.406(7) . ?
C12 C13 1.338(10) . ?
C13 C14 1.400(10) . ?
C14 C22 1.399(7) . ?
C14 C15 1.445(10) . ?
C15 C16 1.286(11) . ?
C16 C17 1.454(10) . ?
C17 C21 1.394(7) . ?
C17 C18 1.403(10) . ?
C18 C19 1.358(10) . ?
C19 C20 1.419(8) . ?
C21 C22 1.439(7) . ?
C31 C32 1.382(7) . ?
C32 C33 1.333(9) . ?
C33 C34 1.390(8) . ?
C34 C42 1.410(5) . ?
C34 C35 1.431(8) . ?
C35 C36 1.325(8) . ?
C36 C37 1.441(7) . ?
C37 C41 1.406(6) . ?
C37 C38 1.410(8) . ?
C38 C39 1.328(8) . ?
C39 C40 1.411(8) . ?
C41 C42 1.430(6) . ?
O1 O23 2.640(3) 2_545 ?
O1 O38 2.746(4) . ?
O2 O22 2.728(4) 2_545 ?
O2 O32 2.841(5) . ?
O3 O21 2.727(4) 3_565 ?
O3 O31 2.766(6) . ?
O4 O23 2.643(3) 3_565 ?
O4 O37 2.789(4) . ?
O5 O11 2.640(3) . ?
O5 O34 2.692(4) . ?
O6 O33 2.714(4) . ?
O6 O12 2.726(3) 2_645 ?
O11 O37 2.643(4) . ?
O12 O38 2.844(4) 2_655 ?
O12 O36 2.883(4) . ?
O21 O35 2.804(5) . ?
O21 O43 2.973(9) 2 ?
O22 O36 2.831(5) . ?
O22 O23 2.977(4) 3_565 ?
O31 O41 2.705(14) . ?
O31 O34 2.809(7) 1_455 ?
O31 O42 2.897(12) . ?
O32 O33 2.814(6) 1_455 ?
O32 O40 2.822(8) . ?
O33 O36 2.749(6) 2_645 ?
O33 O42 2.848(13) 1_655 ?
O34 O35 2.752(5) 3_665 ?
O34 O39 2.859(8) . ?
O35 O36 2.823(5) . ?
O35 O38 2.856(5) 4_565 ?
O37 O38 2.825(4) 4_565 ?
O39 O41 2.476(17) 4_665 ?
O39 O40 2.810(10) 1_655 ?
O41 O42 1.256(16) . ?
O41 O43 2.596(15) . ?
O42 O43 1.552(14) . ?
