#------------------------------------------------------------------------------
#$Date: 2021-06-10 12:18:14 +0300 (Thu, 10 Jun 2021) $
#$Revision: 266358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563297.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_1563297
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Lv, Dong-Yu'
'Gao, Zhu-Qing'
'Liu, Jian-Zhao'
'Dou, Wei'
'Tang, Yu'
_publ_section_title
;
 Synthesis, structures, luminescent and magnetic properties of four
 coordination polymers with the flexible 1,3-phenylenediacetate ligands
;
_journal_issue                   3
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              675
_journal_page_last               683
_journal_paper_doi               10.1016/j.jssc.2011.01.030
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C24 H26 Co3 N2 O12'
_chemical_formula_weight         711.26
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/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                 104.487(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.315(3)
_cell_length_b                   9.7287(13)
_cell_length_c                   11.8332(16)
_cell_measurement_reflns_used    3604
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.75
_cell_volume                     2598.7(6)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13177
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.806
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+1.0870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                3658
_reflns_number_total             4620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-675.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               1563297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.01958(2) 0.36110(5) 0.55504(4) 0.02134(15) Uani 1 1 d . . .
Co2 Co 0.0000 -0.57256(7) 0.2500 0.02034(18) Uani 1 2 d S . .
Co3 Co 0.48068(2) 0.13904(5) 0.53562(4) 0.02162(15) Uani 1 1 d . . .
Co4 Co 0.5000 0.06986(7) 0.2500 0.02034(18) Uani 1 2 d S . .
C1 C 0.10432(17) 0.2929(4) 0.4077(3) 0.0243(8) Uani 1 1 d . . .
C2 C 0.16598(18) 0.2500(4) 0.4039(4) 0.0351(10) Uani 1 1 d . . .
H2A H 0.1909 0.2503 0.4830 0.042 Uiso 1 1 calc R . .
H2B H 0.1817 0.3182 0.3599 0.042 Uiso 1 1 calc R . .
C3 C 0.17048(17) 0.1105(4) 0.3509(3) 0.0263(9) Uani 1 1 d . . .
C4 C 0.19606(18) 0.0955(5) 0.2580(4) 0.0340(10) Uani 1 1 d . . .
H4 H 0.2064 0.1732 0.2218 0.041 Uiso 1 1 calc R . .
C5 C 0.2065(2) -0.0334(5) 0.2183(4) 0.0389(11) Uani 1 1 d . . .
H5 H 0.2255 -0.0423 0.1583 0.047 Uiso 1 1 calc R . .
C6 C 0.18873(19) -0.1485(5) 0.2678(4) 0.0378(11) Uani 1 1 d . . .
H6 H 0.1962 -0.2351 0.2415 0.045 Uiso 1 1 calc R . .
C7 C 0.15975(18) -0.1370(4) 0.3565(3) 0.0288(9) Uani 1 1 d . . .
C8 C 0.15152(17) -0.0070(4) 0.3977(3) 0.0277(9) Uani 1 1 d . . .
H8 H 0.1328 0.0018 0.4582 0.033 Uiso 1 1 calc R . .
C9 C 0.13524(19) -0.2628(4) 0.4034(3) 0.0355(10) Uani 1 1 d . . .
H9A H 0.1231 -0.2372 0.4732 0.043 Uiso 1 1 calc R . .
H9B H 0.1665 -0.3306 0.4255 0.043 Uiso 1 1 calc R . .
C10 C 0.08279(17) -0.3279(4) 0.3171(3) 0.0229(8) Uani 1 1 d . . .
C11 C 0.39519(17) 0.2004(4) 0.3043(3) 0.0227(8) Uani 1 1 d . . .
C12 C 0.33286(18) 0.2422(4) 0.2417(4) 0.0346(10) Uani 1 1 d . . .
H12A H 0.3166 0.1731 0.1832 0.042 Uiso 1 1 calc R . .
H12B H 0.3087 0.2429 0.2975 0.042 Uiso 1 1 calc R . .
C13 C 0.32805(17) 0.3802(4) 0.1830(3) 0.0258(9) Uani 1 1 d . . .
C14 C 0.30126(19) 0.3951(4) 0.0653(4) 0.0332(10) Uani 1 1 d . . .
H14 H 0.2883 0.3177 0.0199 0.040 Uiso 1 1 calc R . .
C15 C 0.2936(2) 0.5242(5) 0.0146(4) 0.0376(11) Uani 1 1 d . . .
H15 H 0.2746 0.5329 -0.0642 0.045 Uiso 1 1 calc R . .
C16 C 0.31351(19) 0.6391(4) 0.0791(4) 0.0337(10) Uani 1 1 d . . .
H16 H 0.3083 0.7252 0.0439 0.040 Uiso 1 1 calc R . .
C17 C 0.34171(17) 0.6277(4) 0.1978(4) 0.0262(9) Uani 1 1 d . . .
C18 C 0.34859(17) 0.4980(4) 0.2473(3) 0.0266(9) Uani 1 1 d . . .
H18 H 0.3675 0.4892 0.3261 0.032 Uiso 1 1 calc R . .
C19 C 0.36598(19) 0.7539(4) 0.2697(4) 0.0319(10) Uani 1 1 d . . .
H19A H 0.3788 0.7273 0.3511 0.038 Uiso 1 1 calc R . .
H19B H 0.3342 0.8202 0.2626 0.038 Uiso 1 1 calc R . .
C20 C 0.41746(17) 0.8231(4) 0.2348(3) 0.0223(8) Uani 1 1 d . . .
C26 C 0.52378(19) 0.4083(4) 0.4428(4) 0.0327(10) Uani 1 1 d . . .
H26 H 0.5410 0.3470 0.4007 0.039 Uiso 1 1 calc R . .
C27 C 0.4732(2) 0.4550(4) 0.5772(4) 0.0358(11) Uani 1 1 d . . .
H27 H 0.4538 0.4263 0.6328 0.043 Uiso 1 1 calc R . .
C38 C -0.0247(2) 0.0919(4) 0.4208(4) 0.0322(10) Uani 1 1 d . . .
H38 H -0.0426 0.1536 0.3626 0.039 Uiso 1 1 calc R . .
C44 C 0.0279(2) 0.0461(4) 0.6039(4) 0.0359(11) Uani 1 1 d . . .
H44 H 0.0481 0.0747 0.6782 0.043 Uiso 1 1 calc R . .
N1 N 0.49675(15) 0.3594(3) 0.5213(3) 0.0290(8) Uani 1 1 d . . .
N2 N 0.00316(15) 0.1406(3) 0.5250(3) 0.0271(8) Uani 1 1 d . . .
O1 O 0.09769(12) 0.3398(3) 0.5019(2) 0.0307(7) Uani 1 1 d . . .
O2 O 0.06452(12) 0.2813(3) 0.3149(2) 0.0295(6) Uani 1 1 d . . .
O3 O 0.07578(12) -0.3006(3) 0.2130(2) 0.0297(6) Uani 1 1 d . . .
O4 O 0.05097(12) -0.4103(3) 0.3575(2) 0.0247(6) Uani 1 1 d . . .
O5 O 0.03265(11) 0.5694(2) 0.6000(2) 0.0215(6) Uani 1 1 d . . .
O6 O 0.40272(12) 0.1552(3) 0.4061(2) 0.0293(6) Uani 1 1 d . . .
O7 O 0.43457(12) 0.2136(3) 0.2506(2) 0.0294(6) Uani 1 1 d . . .
O8 O 0.42435(12) 0.7990(3) 0.1366(2) 0.0304(7) Uani 1 1 d . . .
O9 O 0.44902(12) 0.9068(3) 0.3070(2) 0.0251(6) Uani 1 1 d . . .
O10 O 0.46784(11) -0.0689(2) 0.5689(2) 0.0222(6) Uani 1 1 d . . .
O11 O 0.3230(2) 0.9882(4) 0.4973(3) 0.0806(13) Uani 1 1 d D . .
H1W H 0.0681 0.6197 0.6213 0.097 Uiso 1 1 d R . .
H2W H 0.4291 -0.1083 0.5543 0.097 Uiso 1 1 d R . .
H3W H 0.3503 1.0432 0.4861 0.097 Uiso 1 1 d RD . .
H4W H 0.3010 0.9555 0.4330 0.097 Uiso 1 1 d RD . .
H6W H 0.1462 0.4598 0.6399 0.097 Uiso 1 1 d RD . .
H5W H 0.1934 0.5462 0.6211 0.097 Uiso 1 1 d RD . .
O12 O 0.17563(19) 0.5136(4) 0.6702(4) 0.0742(12) Uani 1 1 d 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'
Co Co 0.3494 0.9721 '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'
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
O5 Co1 O1 97.55(10) 3_566 .
O5 Co1 O3 176.63(11) 3_566 4_556
O1 Co1 O3 80.87(11) . 4_556
O5 Co1 O5 85.66(10) 3_566 .
O1 Co1 O5 95.18(10) . .
O3 Co1 O5 91.50(10) 4_556 .
O5 Co1 N2 97.90(11) 3_566 .
O1 Co1 N2 89.08(12) . .
O3 Co1 N2 85.08(11) 4_556 .
O5 Co1 N2 174.06(11) . .
O5 Co1 O4 90.13(10) 3_566 3_556
O1 Co1 O4 167.47(10) . 3_556
O3 Co1 O4 90.92(10) 4_556 3_556
O5 Co1 O4 75.47(10) . 3_556
N2 Co1 O4 99.68(11) . 3_556
O2 Co2 O2 93.37(16) 2_545 1_545
O2 Co2 O5 86.59(10) 2_545 3_556
O2 Co2 O5 94.58(10) 1_545 3_556
O2 Co2 O5 94.58(10) 2_545 4
O2 Co2 O5 86.59(10) 1_545 4
O5 Co2 O5 178.30(14) 3_556 4
O2 Co2 O4 161.94(10) 2_545 .
O2 Co2 O4 92.36(10) 1_545 .
O5 Co2 O4 75.88(9) 3_556 .
O5 Co2 O4 102.85(10) 4 .
O2 Co2 O4 92.36(10) 2_545 2
O2 Co2 O4 161.94(10) 1_545 2
O5 Co2 O4 102.85(10) 3_556 2
O5 Co2 O4 75.88(9) 4 2
O4 Co2 O4 87.40(14) . 2
O10 Co3 O6 96.72(10) 3_656 .
O10 Co3 O8 176.31(11) 3_656 4_566
O6 Co3 O8 80.76(11) . 4_566
O10 Co3 O10 85.68(10) 3_656 .
O6 Co3 O10 94.15(10) . .
O8 Co3 O10 91.80(10) 4_566 .
O10 Co3 N1 98.18(11) 3_656 .
O6 Co3 N1 90.22(12) . .
O8 Co3 N1 84.57(12) 4_566 .
O10 Co3 N1 173.81(11) . .
O10 Co3 O9 91.06(10) 3_656 3_666
O6 Co3 O9 166.90(10) . 3_666
O8 Co3 O9 90.93(10) 4_566 3_666
O10 Co3 O9 75.89(9) . 3_666
N1 Co3 O9 99.12(11) . 3_666
O7 Co4 O7 95.04(16) 2_655 .
O7 Co4 O10 86.02(10) 2_655 3_656
O7 Co4 O10 94.32(10) . 3_656
O7 Co4 O10 94.32(10) 2_655 4
O7 Co4 O10 86.02(10) . 4
O10 Co4 O10 179.50(14) 3_656 4
O7 Co4 O9 161.49(10) 2_655 1_545
O7 Co4 O9 91.78(10) . 1_545
O10 Co4 O9 76.30(9) 3_656 1_545
O10 Co4 O9 103.32(10) 4 1_545
O7 Co4 O9 91.78(10) 2_655 2_645
O7 Co4 O9 161.49(10) . 2_645
O10 Co4 O9 103.32(10) 3_656 2_645
O10 Co4 O9 76.30(9) 4 2_645
O9 Co4 O9 87.04(14) 1_545 2_645
O1 C1 O2 125.8(4) . .
O1 C1 C2 117.3(3) . .
O2 C1 C2 116.9(4) . .
C1 C2 C3 115.3(3) . .
C1 C2 H2A 108.5 . .
C3 C2 H2A 108.5 . .
C1 C2 H2B 108.5 . .
C3 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
C4 C3 C8 118.2(4) . .
C4 C3 C2 121.0(4) . .
C8 C3 C2 120.8(4) . .
C5 C4 C3 121.0(4) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C6 C5 C4 119.8(4) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 120.8(4) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C6 118.4(4) . .
C8 C7 C9 120.7(4) . .
C6 C7 C9 120.8(4) . .
C7 C8 C3 121.7(4) . .
C7 C8 H8 119.2 . .
C3 C8 H8 119.2 . .
C7 C9 C10 113.9(3) . .
C7 C9 H9A 108.8 . .
C10 C9 H9A 108.8 . .
C7 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
O3 C10 O4 124.9(3) . .
O3 C10 C9 117.7(3) . .
O4 C10 C9 117.3(3) . .
O7 C11 O6 125.6(4) . .
O7 C11 C12 117.5(3) . .
O6 C11 C12 116.9(3) . .
C13 C12 C11 114.7(3) . .
C13 C12 H12A 108.6 . .
C11 C12 H12A 108.6 . .
C13 C12 H12B 108.6 . .
C11 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
C14 C13 C18 118.1(4) . .
C14 C13 C12 121.4(4) . .
C18 C13 C12 120.5(4) . .
C15 C14 C13 120.5(4) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C16 C15 C14 120.7(4) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 120.3(4) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 118.3(4) . .
C18 C17 C19 120.8(4) . .
C16 C17 C19 120.9(4) . .
C17 C18 C13 122.1(4) . .
C17 C18 H18 119.0 . .
C13 C18 H18 119.0 . .
C17 C19 C20 114.5(3) . .
C17 C19 H19A 108.6 . .
C20 C19 H19A 108.6 . .
C17 C19 H19B 108.6 . .
C20 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
O8 C20 O9 124.3(4) . .
O8 C20 C19 117.9(3) . .
O9 C20 C19 117.6(3) . .
N1 C26 C27 121.7(4) . 3_666
N1 C26 H26 119.2 . .
C27 C26 H26 119.2 3_666 .
N1 C27 C26 123.4(4) . 3_666
N1 C27 H27 118.3 . .
C26 C27 H27 118.3 3_666 .
N2 C38 C44 122.3(4) . 3_556
N2 C38 H38 118.8 . .
C44 C38 H38 118.8 3_556 .
N2 C44 C38 122.3(4) . 3_556
N2 C44 H44 118.9 . .
C38 C44 H44 118.9 3_556 .
C26 N1 C27 114.9(3) . .
C26 N1 Co3 121.5(3) . .
C27 N1 Co3 123.0(3) . .
C38 N2 C44 115.4(3) . .
C38 N2 Co1 121.6(3) . .
C44 N2 Co1 122.2(3) . .
C1 O1 Co1 128.3(3) . .
C1 O2 Co2 124.9(2) . 1_565
C10 O3 Co1 137.3(3) . 4
C10 O4 Co2 121.5(2) . .
C10 O4 Co1 128.1(2) . 3_556
Co2 O4 Co1 93.97(10) . 3_556
Co1 O5 Co1 94.34(10) 3_566 .
Co1 O5 Co2 119.52(12) 3_566 3_556
Co1 O5 Co2 99.70(10) . 3_556
Co1 O5 H1W 110.7 3_566 .
Co1 O5 H1W 129.3 . .
Co2 O5 H1W 104.3 3_556 .
C11 O6 Co3 128.7(2) . .
C11 O7 Co4 124.7(2) . .
C20 O8 Co3 137.5(3) . 4_565
C20 O9 Co4 121.6(2) . 1_565
C20 O9 Co3 128.5(2) . 3_666
Co4 O9 Co3 93.50(10) 1_565 3_666
Co3 O10 Co4 120.37(12) 3_656 3_656
Co3 O10 Co3 94.32(10) 3_656 .
Co4 O10 Co3 99.53(10) 3_656 .
Co3 O10 H2W 115.3 3_656 .
Co4 O10 H2W 105.3 3_656 .
Co3 O10 H2W 121.7 . .
H3W O11 H4W 112.9 . .
H6W O12 H5W 114.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.047(2) 3_566
Co1 O1 2.080(3) .
Co1 O3 2.081(3) 4_556
Co1 O5 2.098(2) .
Co1 N2 2.193(3) .
Co1 O4 2.204(3) 3_556
Co2 O2 2.073(3) 2_545
Co2 O2 2.073(3) 1_545
Co2 O5 2.099(2) 3_556
Co2 O5 2.099(2) 4
Co2 O4 2.183(3) .
Co2 O4 2.183(3) 2
Co3 O10 2.044(3) 3_656
Co3 O6 2.070(3) .
Co3 O8 2.074(3) 4_566
Co3 O10 2.097(2) .
Co3 N1 2.190(3) .
Co3 O9 2.197(3) 3_666
Co4 O7 2.071(3) 2_655
Co4 O7 2.071(3) .
Co4 O10 2.086(2) 3_656
Co4 O10 2.086(2) 4
Co4 O9 2.188(3) 1_545
Co4 O9 2.188(3) 2_645
C1 O1 1.249(4) .
C1 O2 1.253(4) .
C1 C2 1.508(6) .
C2 C3 1.509(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.383(6) .
C3 C8 1.390(5) .
C4 C5 1.382(6) .
C4 H4 0.9300 .
C5 C6 1.374(6) .
C5 H5 0.9300 .
C6 C7 1.388(6) .
C6 H6 0.9300 .
C7 C8 1.386(5) .
C7 C9 1.513(6) .
C8 H8 0.9300 .
C9 C10 1.522(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O3 1.230(4) .
C10 O4 1.265(4) .
C11 O7 1.247(5) .
C11 O6 1.252(4) .
C11 C12 1.512(5) .
C12 C13 1.503(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.384(6) .
C13 C18 1.392(5) .
C14 C15 1.384(6) .
C14 H14 0.9300 .
C15 C16 1.368(6) .
C15 H15 0.9300 .
C16 C17 1.398(6) .
C16 H16 0.9300 .
C17 C18 1.384(5) .
C17 C19 1.520(5) .
C18 H18 0.9300 .
C19 C20 1.521(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O8 1.234(4) .
C20 O9 1.273(4) .
C26 N1 1.334(5) .
C26 C27 1.356(6) 3_666
C26 H26 0.9300 .
C27 N1 1.336(5) .
C27 C26 1.356(6) 3_666
C27 H27 0.9300 .
C38 N2 1.328(5) .
C38 C44 1.372(6) 3_556
C38 H38 0.9300 .
C44 N2 1.334(5) .
C44 C38 1.372(6) 3_556
C44 H44 0.9300 .
O2 Co2 2.073(3) 1_565
O3 Co1 2.081(3) 4
O4 Co1 2.204(3) 3_556
O5 Co1 2.047(2) 3_566
O5 Co2 2.099(2) 3_556
O5 H1W 0.9393 .
O8 Co3 2.074(3) 4_565
O9 Co4 2.188(3) 1_565
O9 Co3 2.197(3) 3_666
O10 Co3 2.044(3) 3_656
O10 Co4 2.086(2) 3_656
O10 H2W 0.9561 .
O11 H3W 0.8657 .
O11 H4W 0.8653 .
O12 H6W 0.8655 .
O12 H5W 0.8544 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H1W O12 0.94 2.64 3.273(5) 125.4 .
O10 H2W O11 0.96 2.57 3.316(5) 134.7 1_545
O11 H3W O6 0.87 2.04 2.874(5) 161.7 1_565
O11 H3W O8 0.87 2.64 3.261(5) 129.6 4_576
O12 H6W O1 0.87 2.09 2.884(5) 151.3 .
O12 H6W O3 0.87 2.56 3.249(5) 137.3 4_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 132.3(4) . . . .
O2 C1 C2 C3 -49.4(5) . . . .
C1 C2 C3 C4 124.3(4) . . . .
C1 C2 C3 C8 -58.8(5) . . . .
C8 C3 C4 C5 -4.7(6) . . . .
C2 C3 C4 C5 172.3(4) . . . .
C3 C4 C5 C6 3.2(7) . . . .
C4 C5 C6 C7 0.7(7) . . . .
C5 C6 C7 C8 -2.9(6) . . . .
C5 C6 C7 C9 174.4(4) . . . .
C6 C7 C8 C3 1.2(6) . . . .
C9 C7 C8 C3 -176.0(4) . . . .
C4 C3 C8 C7 2.5(6) . . . .
C2 C3 C8 C7 -174.6(4) . . . .
C8 C7 C9 C10 108.6(4) . . . .
C6 C7 C9 C10 -68.6(5) . . . .
C7 C9 C10 O3 19.8(6) . . . .
C7 C9 C10 O4 -162.9(4) . . . .
O7 C11 C12 C13 -47.8(5) . . . .
O6 C11 C12 C13 132.2(4) . . . .
C11 C12 C13 C14 124.6(4) . . . .
C11 C12 C13 C18 -57.9(5) . . . .
C18 C13 C14 C15 -2.1(6) . . . .
C12 C13 C14 C15 175.5(4) . . . .
C13 C14 C15 C16 1.6(7) . . . .
C14 C15 C16 C17 -0.4(7) . . . .
C15 C16 C17 C18 -0.2(6) . . . .
C15 C16 C17 C19 177.9(4) . . . .
C16 C17 C18 C13 -0.4(6) . . . .
C19 C17 C18 C13 -178.5(4) . . . .
C14 C13 C18 C17 1.5(6) . . . .
C12 C13 C18 C17 -176.1(4) . . . .
C18 C17 C19 C20 111.9(4) . . . .
C16 C17 C19 C20 -66.1(5) . . . .
C17 C19 C20 O8 19.8(5) . . . .
C17 C19 C20 O9 -163.2(3) . . . .
C27 C26 N1 C27 0.1(7) 3_666 . . .
C27 C26 N1 Co3 171.0(3) 3_666 . . .
C26 C27 N1 C26 -0.1(7) 3_666 . . .
C26 C27 N1 Co3 -170.8(3) 3_666 . . .
O10 Co3 N1 C26 11.2(3) 3_656 . . .
O6 Co3 N1 C26 -85.6(3) . . . .
O8 Co3 N1 C26 -166.3(3) 4_566 . . .
O10 Co3 N1 C26 139.4(10) . . . .
O9 Co3 N1 C26 103.6(3) 3_666 . . .
O10 Co3 N1 C27 -178.8(3) 3_656 . . .
O6 Co3 N1 C27 84.4(3) . . . .
O8 Co3 N1 C27 3.7(3) 4_566 . . .
O10 Co3 N1 C27 -50.5(12) . . . .
O9 Co3 N1 C27 -86.4(3) 3_666 . . .
C44 C38 N2 C44 0.2(7) 3_556 . . .
C44 C38 N2 Co1 170.5(3) 3_556 . . .
C38 C44 N2 C38 -0.2(7) 3_556 . . .
C38 C44 N2 Co1 -170.4(3) 3_556 . . .
O5 Co1 N2 C38 10.6(4) 3_566 . . .
O1 Co1 N2 C38 -86.9(3) . . . .
O3 Co1 N2 C38 -167.8(3) 4_556 . . .
O5 Co1 N2 C38 137.1(10) . . . .
O4 Co1 N2 C38 102.1(3) 3_556 . . .
O5 Co1 N2 C44 -179.8(3) 3_566 . . .
O1 Co1 N2 C44 82.7(3) . . . .
O3 Co1 N2 C44 1.8(3) 4_556 . . .
O5 Co1 N2 C44 -53.2(13) . . . .
O4 Co1 N2 C44 -88.3(3) 3_556 . . .
O2 C1 O1 Co1 19.4(6) . . . .
C2 C1 O1 Co1 -162.5(3) . . . .
O5 Co1 O1 C1 -41.6(3) 3_566 . . .
O3 Co1 O1 C1 141.4(3) 4_556 . . .
O5 Co1 O1 C1 -127.9(3) . . . .
N2 Co1 O1 C1 56.2(3) . . . .
O4 Co1 O1 C1 -169.1(4) 3_556 . . .
O1 C1 O2 Co2 41.9(5) . . . 1_565
C2 C1 O2 Co2 -136.3(3) . . . 1_565
O4 C10 O3 Co1 -2.1(7) . . . 4
C9 C10 O3 Co1 175.0(3) . . . 4
O3 C10 O4 Co2 23.0(5) . . . .
C9 C10 O4 Co2 -154.1(3) . . . .
O3 C10 O4 Co1 -102.7(4) . . . 3_556
C9 C10 O4 Co1 80.1(4) . . . 3_556
O2 Co2 O4 C10 -153.9(3) 2_545 . . .
O2 Co2 O4 C10 97.7(3) 1_545 . . .
O5 Co2 O4 C10 -168.2(3) 3_556 . . .
O5 Co2 O4 C10 10.6(3) 4 . . .
O4 Co2 O4 C10 -64.2(3) 2 . . .
O2 Co2 O4 Co1 -13.7(4) 2_545 . . 3_556
O2 Co2 O4 Co1 -122.12(10) 1_545 . . 3_556
O5 Co2 O4 Co1 -27.98(9) 3_556 . . 3_556
O5 Co2 O4 Co1 150.85(9) 4 . . 3_556
O4 Co2 O4 Co1 75.96(9) 2 . . 3_556
O5 Co1 O5 Co1 0.0 3_566 . . 3_566
O1 Co1 O5 Co1 97.21(11) . . . 3_566
O3 Co1 O5 Co1 178.18(11) 4_556 . . 3_566
N2 Co1 O5 Co1 -127.0(11) . . . 3_566
O4 Co1 O5 Co1 -91.27(11) 3_556 . . 3_566
O5 Co1 O5 Co2 120.95(14) 3_566 . . 3_556
O1 Co1 O5 Co2 -141.84(11) . . . 3_556
O3 Co1 O5 Co2 -60.88(12) 4_556 . . 3_556
N2 Co1 O5 Co2 -6.1(12) . . . 3_556
O4 Co1 O5 Co2 29.68(10) 3_556 . . 3_556
O7 C11 O6 Co3 18.9(6) . . . .
C12 C11 O6 Co3 -161.1(3) . . . .
O10 Co3 O6 C11 -42.1(3) 3_656 . . .
O8 Co3 O6 C11 140.7(3) 4_566 . . .
O10 Co3 O6 C11 -128.2(3) . . . .
N1 Co3 O6 C11 56.2(3) . . . .
O9 Co3 O6 C11 -168.1(4) 3_666 . . .
O6 C11 O7 Co4 42.8(5) . . . .
C12 C11 O7 Co4 -137.2(3) . . . .
O7 Co4 O7 C11 -143.5(3) 2_655 . . .
O10 Co4 O7 C11 -57.1(3) 3_656 . . .
O10 Co4 O7 C11 122.5(3) 4 . . .
O9 Co4 O7 C11 19.3(3) 1_545 . . .
O9 Co4 O7 C11 105.3(4) 2_645 . . .
O9 C20 O8 Co3 0.6(6) . . . 4_565
C19 C20 O8 Co3 177.3(3) . . . 4_565
O8 C20 O9 Co4 21.0(5) . . . 1_565
C19 C20 O9 Co4 -155.8(3) . . . 1_565
O8 C20 O9 Co3 -104.6(4) . . . 3_666
C19 C20 O9 Co3 78.6(4) . . . 3_666
O10 Co3 O10 Co3 0.0 3_656 . . 3_656
O6 Co3 O10 Co3 96.44(11) . . . 3_656
O8 Co3 O10 Co3 177.30(11) 4_566 . . 3_656
N1 Co3 O10 Co3 -128.8(10) . . . 3_656
O9 Co3 O10 Co3 -92.19(11) 3_666 . . 3_656
O10 Co3 O10 Co4 121.80(14) 3_656 . . 3_656
O6 Co3 O10 Co4 -141.77(11) . . . 3_656
O8 Co3 O10 Co4 -60.90(12) 4_566 . . 3_656
N1 Co3 O10 Co4 -7.0(11) . . . 3_656
O9 Co3 O10 Co4 29.61(10) 3_666 . . 3_656
