#------------------------------------------------------------------------------
#$Date: 2017-07-25 12:00:40 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/07/2020776.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2020776
loop_
_publ_author_name
'Anjana, S. S.'
'Varghese, Babu'
'Prasad, Edamana'
_publ_section_title
;
 Dinuclear cobalt(II) complexes with double phosphate ester bridges and
 tetradentate ligands having anisole or quinoline appendages
;
_journal_coeditor_code           KY3116
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              492
_journal_page_last               497
_journal_paper_doi               10.1107/S2053229617007355
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Co (C12 H10 O4 P1)2 (C19 H19 N3 O1)2] (Cl O4)2'
_chemical_formula_moiety         'C62 H58 Co2 N6 O10 P2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C62 H58 Cl2 Co2 N6 O18 P2'
_chemical_formula_weight         1425.84
_chemical_name_systematic
;Bis(μ-diphenyl
phosphato-κ²O:O')bis({2-methoxy-N,N-bis[(pyridin-2-yl)methyl]aniline-κ⁴N,N',N'',O}cobalt(II)) bis(perchlorate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 101.5900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0638(2)
_cell_length_b                   14.0258(4)
_cell_length_c                   20.8917(6)
_cell_measurement_reflns_used    7252
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.46
_cell_volume                     3175.84(14)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al.,
2006)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker AXS Kappa apex2 CCD diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24243
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         1.760
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+0.6967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                5642
_reflns_number_total             7780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ky3116sup1.cif
_cod_data_source_block           1a
_cod_database_code               2020776
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.898
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C11 0.4541(2) 0.03930(16) 0.41722(12) 0.0549(6) Uani d 1 . .
H H11 0.524475 0.032009 0.399722 0.066 Uiso calc 1 . .
C C10 0.3712(3) -0.03433(18) 0.41481(15) 0.0700(8) Uani d 1 . .
H H10 0.386065 -0.091758 0.395532 0.084 Uiso calc 1 . .
C C9 0.2670(3) -0.02456(19) 0.44031(16) 0.0751(8) Uani d 1 . .
H H9 0.211721 -0.074964 0.438133 0.090 Uiso calc 1 . .
C C8 0.2443(2) 0.06058(18) 0.46932(14) 0.0635(7) Uani d 1 . .
H H8 0.173819 0.067274 0.486788 0.076 Uiso calc 1 . .
C C7 0.3263(2) 0.13564(15) 0.47238(11) 0.0437(5) Uani d 1 . .
C C12 0.43099(19) 0.12479(14) 0.44623(10) 0.0417(5) Uani d 1 . .
C C6 0.19018(19) 0.27250(17) 0.45940(12) 0.0516(6) Uani d 1 . .
H H6A 0.158087 0.320946 0.484631 0.062 Uiso calc 1 . .
H H6B 0.126689 0.224581 0.446661 0.062 Uiso calc 1 . .
C C5 0.2215(2) 0.31690(16) 0.39940(11) 0.0478(5) Uani d 1 . .
C C4 0.1387(3) 0.3190(2) 0.33943(15) 0.0711(8) Uani d 1 . .
H H4 0.064778 0.285470 0.333353 0.085 Uiso calc 1 . .
C C3 0.1692(3) 0.3720(3) 0.28942(14) 0.0835(10) Uani d 1 . .
H H3 0.114799 0.375214 0.249282 0.100 Uiso calc 1 . .
C C2 0.2779(3) 0.4195(2) 0.29836(13) 0.0745(9) Uani d 1 . .
H H2 0.297753 0.457238 0.265318 0.089 Uiso calc 1 . .
C C1 0.3579(2) 0.41067(19) 0.35721(11) 0.0593(6) Uani d 1 . .
H H1 0.434174 0.440791 0.362848 0.071 Uiso calc 1 . .
C C14 0.2933(2) 0.21945(18) 0.57030(12) 0.0533(6) Uani d 1 . .
H H14A 0.254154 0.159524 0.577245 0.064 Uiso calc 1 . .
H H14B 0.242542 0.270754 0.581473 0.064 Uiso calc 1 . .
C C15 0.4184(2) 0.22394(16) 0.61395(11) 0.0483(5) Uani d 1 . .
C C16 0.4407(3) 0.1853(2) 0.67643(14) 0.0745(8) Uani d 1 . .
H H16 0.380736 0.148684 0.690264 0.089 Uiso calc 1 . .
C C17 0.5513(4) 0.2014(2) 0.71726(15) 0.0862(10) Uani d 1 . .
H H17 0.566055 0.177606 0.759679 0.103 Uiso calc 1 . .
C C18 0.6403(3) 0.2525(2) 0.69580(14) 0.0745(8) Uani d 1 . .
H H18 0.715941 0.264454 0.723235 0.089 Uiso calc 1 . .
C C19 0.6153(2) 0.28600(17) 0.63235(12) 0.0547(6) Uani d 1 . .
H H19 0.676346 0.319342 0.617004 0.066 Uiso calc 1 . .
C C20 0.12727(19) 0.60798(17) 0.46077(13) 0.0498(6) Uani d 1 . .
C C21 0.0938(3) 0.5948(2) 0.39413(16) 0.0781(9) Uani d 1 . .
H H21 0.107269 0.537008 0.374917 0.094 Uiso calc 1 . .
C C22 0.0387(3) 0.6716(3) 0.35649(17) 0.0961(11) Uani d 1 . .
H H22 0.015022 0.665350 0.311394 0.115 Uiso calc 1 . .
C C23 0.0197(3) 0.7557(3) 0.38580(18) 0.0823(9) Uani d 1 . .
H H23 -0.015860 0.806694 0.360328 0.099 Uiso calc 1 . .
C C24 0.0517(2) 0.7659(2) 0.45095(16) 0.0666(7) Uani d 1 . .
H H24 0.037170 0.823442 0.470146 0.080 Uiso calc 1 . .
C C25 0.1055(2) 0.69226(18) 0.48930(13) 0.0542(6) Uani d 1 . .
H H25 0.127015 0.699478 0.534406 0.065 Uiso calc 1 . .
C C26 0.2811(2) 0.52682(18) 0.65765(12) 0.0525(6) Uani d 1 . .
C C27 0.1883(3) 0.5652(3) 0.68230(14) 0.0779(9) Uani d 1 . .
H H27 0.146906 0.618973 0.663102 0.094 Uiso calc 1 . .
C C28 0.1551(3) 0.5236(3) 0.73673(18) 0.0994(12) Uani d 1 . .
H H28 0.091764 0.550122 0.754124 0.119 Uiso calc 1 . .
C C29 0.2138(3) 0.4452(3) 0.76453(16) 0.0886(10) Uani d 1 . .
H H29 0.189393 0.416782 0.800109 0.106 Uiso calc 1 . .
C C30 0.3079(4) 0.4082(3) 0.74065(15) 0.0919(10) Uani d 1 . .
H H30 0.349492 0.354840 0.760373 0.110 Uiso calc 1 . .
C C31 0.3433(3) 0.4494(2) 0.68640(14) 0.0753(8) Uani d 1 . .
H H31 0.408722 0.424079 0.670108 0.090 Uiso calc 1 . .
C C13 0.6111(3) 0.19539(19) 0.41839(16) 0.0744(9) Uani d 1 . .
H H13A 0.658363 0.253232 0.425217 0.112 Uiso calc 1 . .
H H13B 0.662515 0.142525 0.435762 0.112 Uiso calc 1 . .
H H13C 0.580964 0.186056 0.372434 0.112 Uiso calc 1 . .
Co Co1 0.44779(2) 0.32945(2) 0.49815(2) 0.03338(9) Uani d 1 . .
N N2 0.30141(15) 0.22768(12) 0.50031(9) 0.0408(4) Uani d 1 . .
N N1 0.33089(16) 0.36040(13) 0.40709(8) 0.0433(4) Uani d 1 . .
N N3 0.50598(16) 0.27211(12) 0.59210(8) 0.0406(4) Uani d 1 . .
O O1 0.50858(13) 0.20190(10) 0.45100(8) 0.0465(4) Uani d 1 . .
O O2 0.36102(14) 0.43145(10) 0.54328(7) 0.0458(4) Uani d 1 . .
O O3 0.31921(16) 0.57554(11) 0.60600(8) 0.0574(4) Uani d 1 . .
O O4 0.18284(14) 0.52997(12) 0.49748(9) 0.0621(5) Uani d 1 . .
O O5 0.60611(13) 0.39833(10) 0.49462(7) 0.0449(3) Uani d 1 . .
P P1 0.32259(5) 0.53220(4) 0.53636(3) 0.03897(13) Uani d 1 . .
Cl Cl1 0.12621(6) 0.92882(6) 0.64285(4) 0.0721(2) Uani d 1 . .
O O6 0.2361(8) 0.9806(7) 0.6500(6) 0.127(4) Uani d 0.510(8) A 1
O O7 0.0505(7) 0.9651(8) 0.6776(5) 0.149(4) Uani d 0.510(8) A 1
O O8 0.0811(8) 0.9414(9) 0.5736(3) 0.172(4) Uani d 0.510(8) A 1
O O9 0.1482(9) 0.8313(5) 0.6489(6) 0.167(4) Uani d 0.510(8) A 1
O O6' 0.2495(7) 0.9388(9) 0.6643(6) 0.162(5) Uani d 0.490(8) A 2
O O7' 0.0636(11) 1.0124(6) 0.6375(6) 0.198(5) Uani d 0.490(8) A 2
O O8' 0.0965(7) 0.8659(7) 0.5949(5) 0.135(4) Uani d 0.490(8) A 2
O O9' 0.0959(10) 0.8894(8) 0.7013(4) 0.184(4) Uani d 0.490(8) A 2
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'
P P 0.1023 0.0942 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C10 C11 C12 . . 118.9(2)
C10 C11 H11 . . 120.5
C12 C11 H11 . . 120.5
C9 C10 C11 . . 121.2(2)
C9 C10 H10 . . 119.4
C11 C10 H10 . . 119.4
C10 C9 C8 . . 119.8(2)
C10 C9 H9 . . 120.1
C8 C9 H9 . . 120.1
C7 C8 C9 . . 120.1(3)
C7 C8 H8 . . 119.9
C9 C8 H8 . . 119.9
C8 C7 C12 . . 119.4(2)
C8 C7 N2 . . 121.0(2)
C12 C7 N2 . . 119.52(18)
O1 C12 C7 . . 116.45(18)
O1 C12 C11 . . 123.0(2)
C7 C12 C11 . . 120.6(2)
N2 C6 C5 . . 110.60(17)
N2 C6 H6A . . 109.5
C5 C6 H6A . . 109.5
N2 C6 H6B . . 109.5
C5 C6 H6B . . 109.5
H6A C6 H6B . . 108.1
N1 C5 C4 . . 120.9(2)
N1 C5 C6 . . 116.39(19)
C4 C5 C6 . . 122.6(2)
C3 C4 C5 . . 118.4(3)
C3 C4 H4 . . 120.8
C5 C4 H4 . . 120.8
C2 C3 C4 . . 120.4(3)
C2 C3 H3 . . 119.8
C4 C3 H3 . . 119.8
C3 C2 C1 . . 118.3(3)
C3 C2 H2 . . 120.8
C1 C2 H2 . . 120.8
N1 C1 C2 . . 122.8(3)
N1 C1 H1 . . 118.6
C2 C1 H1 . . 118.6
N2 C14 C15 . . 111.41(17)
N2 C14 H14A . . 109.3
C15 C14 H14A . . 109.3
N2 C14 H14B . . 109.3
C15 C14 H14B . . 109.3
H14A C14 H14B . . 108.0
N3 C15 C16 . . 121.0(2)
N3 C15 C14 . . 117.28(19)
C16 C15 C14 . . 121.6(2)
C17 C16 C15 . . 119.5(3)
C17 C16 H16 . . 120.3
C15 C16 H16 . . 120.3
C16 C17 C18 . . 119.8(3)
C16 C17 H17 . . 120.1
C18 C17 H17 . . 120.1
C17 C18 C19 . . 118.4(3)
C17 C18 H18 . . 120.8
C19 C18 H18 . . 120.8
N3 C19 C18 . . 122.3(3)
N3 C19 H19 . . 118.9
C18 C19 H19 . . 118.9
C25 C20 C21 . . 121.4(2)
C25 C20 O4 . . 122.1(2)
C21 C20 O4 . . 116.5(2)
C20 C21 C22 . . 117.6(3)
C20 C21 H21 . . 121.2
C22 C21 H21 . . 121.2
C23 C22 C21 . . 120.2(3)
C23 C22 H22 . . 119.9
C21 C22 H22 . . 119.9
C24 C23 C22 . . 120.9(3)
C24 C23 H23 . . 119.6
C22 C23 H23 . . 119.6
C23 C24 C25 . . 120.6(3)
C23 C24 H24 . . 119.7
C25 C24 H24 . . 119.7
C20 C25 C24 . . 119.4(3)
C20 C25 H25 . . 120.3
C24 C25 H25 . . 120.3
C27 C26 C31 . . 120.4(3)
C27 C26 O3 . . 117.7(3)
C31 C26 O3 . . 121.5(2)
C26 C27 C28 . . 119.3(3)
C26 C27 H27 . . 120.3
C28 C27 H27 . . 120.3
C29 C28 C27 . . 120.8(3)
C29 C28 H28 . . 119.6
C27 C28 H28 . . 119.6
C30 C29 C28 . . 119.8(3)
C30 C29 H29 . . 120.1
C28 C29 H29 . . 120.1
C29 C30 C31 . . 120.3(3)
C29 C30 H30 . . 119.8
C31 C30 H30 . . 119.8
C26 C31 C30 . . 119.3(3)
C26 C31 H31 . . 120.3
C30 C31 H31 . . 120.3
O1 C13 H13A . . 109.5
O1 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
O1 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
O5 Co1 O2 . . 99.94(6)
O5 Co1 N3 . . 96.45(7)
O2 Co1 N3 . . 85.50(6)
O5 Co1 N1 . . 104.31(7)
O2 Co1 N1 . . 90.70(6)
N3 Co1 N1 . . 159.24(7)
O5 Co1 N2 . . 167.42(6)
O2 Co1 N2 . . 91.67(6)
N3 Co1 N2 . . 79.52(7)
N1 Co1 N2 . . 80.20(7)
O5 Co1 O1 . . 91.56(6)
O2 Co1 O1 . . 168.47(6)
N3 Co1 O1 . . 92.46(6)
N1 Co1 O1 . . 87.21(6)
N2 Co1 O1 . . 76.81(6)
C7 N2 C14 . . 112.11(17)
C7 N2 C6 . . 110.06(17)
C14 N2 C6 . . 113.03(17)
C7 N2 Co1 . . 111.79(12)
C14 N2 Co1 . . 105.33(13)
C6 N2 Co1 . . 104.17(12)
C5 N1 C1 . . 119.0(2)
C5 N1 Co1 . . 112.90(15)
C1 N1 Co1 . . 127.91(16)
C15 N3 C19 . . 119.0(2)
C15 N3 Co1 . . 113.97(15)
C19 N3 Co1 . . 126.81(16)
C12 O1 C13 . . 117.18(17)
C12 O1 Co1 . . 115.36(12)
C13 O1 Co1 . . 126.99(14)
P1 O2 Co1 . . 140.76(9)
C26 O3 P1 . . 125.61(14)
C20 O4 P1 . . 122.38(14)
P1 O5 Co1 3_666 . 150.98(10)
O2 P1 O5 . 3_666 120.31(8)
O2 P1 O3 . . 109.70(9)
O5 P1 O3 3_666 . 105.17(9)
O2 P1 O4 . . 105.19(9)
O5 P1 O4 3_666 . 109.70(9)
O3 P1 O4 . . 106.01(10)
O8' Cl1 O7' . . 117.9(6)
O8' Cl1 O6' . . 113.5(5)
O7' Cl1 O6' . . 113.7(6)
O7 Cl1 O9 . . 116.7(5)
O7 Cl1 O6 . . 112.1(5)
O9 Cl1 O6 . . 111.6(5)
O8' Cl1 O9' . . 108.7(5)
O7' Cl1 O9' . . 101.6(6)
O6' Cl1 O9' . . 98.6(6)
O7 Cl1 O8 . . 112.1(6)
O9 Cl1 O8 . . 103.3(5)
O6 Cl1 O8 . . 99.3(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C11 C10 . 1.376(4)
C11 C12 . 1.390(3)
C11 H11 . 0.9300
C10 C9 . 1.370(4)
C10 H10 . 0.9300
C9 C8 . 1.385(4)
C9 H9 . 0.9300
C8 C7 . 1.382(3)
C8 H8 . 0.9300
C7 C12 . 1.385(3)
C7 N2 . 1.465(3)
C12 O1 . 1.372(2)
C6 N2 . 1.489(3)
C6 C5 . 1.501(3)
C6 H6A . 0.9700
C6 H6B . 0.9700
C5 N1 . 1.336(3)
C5 C4 . 1.396(3)
C4 C3 . 1.378(4)
C4 H4 . 0.9300
C3 C2 . 1.355(5)
C3 H3 . 0.9300
C2 C1 . 1.368(4)
C2 H2 . 0.9300
C1 N1 . 1.341(3)
C1 H1 . 0.9300
C14 N2 . 1.487(3)
C14 C15 . 1.498(3)
C14 H14A . 0.9700
C14 H14B . 0.9700
C15 N3 . 1.335(3)
C15 C16 . 1.389(3)
C16 C17 . 1.362(4)
C16 H16 . 0.9300
C17 C18 . 1.364(4)
C17 H17 . 0.9300
C18 C19 . 1.381(4)
C18 H18 . 0.9300
C19 N3 . 1.341(3)
C19 H19 . 0.9300
C20 C25 . 1.367(3)
C20 C21 . 1.379(4)
C20 O4 . 1.405(3)
C21 C22 . 1.399(5)
C21 H21 . 0.9300
C22 C23 . 1.365(5)
C22 H22 . 0.9300
C23 C24 . 1.343(4)
C23 H23 . 0.9300
C24 C25 . 1.367(4)
C24 H24 . 0.9300
C25 H25 . 0.9300
C26 C27 . 1.350(3)
C26 C31 . 1.359(4)
C26 O3 . 1.411(3)
C27 C28 . 1.392(4)
C27 H27 . 0.9300
C28 C29 . 1.348(5)
C28 H28 . 0.9300
C29 C30 . 1.345(5)
C29 H29 . 0.9300
C30 C31 . 1.397(4)
C30 H30 . 0.9300
C31 H31 . 0.9300
C13 O1 . 1.439(3)
C13 H13A . 0.9600
C13 H13B . 0.9600
C13 H13C . 0.9600
Co1 O5 . 2.0147(14)
Co1 O2 . 2.0545(14)
Co1 N3 . 2.0991(17)
Co1 N1 . 2.1194(17)
Co1 N2 . 2.1661(17)
Co1 O1 . 2.2111(14)
O2 P1 . 1.4745(15)
O3 P1 . 1.5841(16)
O4 P1 . 1.5958(17)
O5 P1 3_666 1.4818(14)
Cl1 O7 . 1.317(5)
Cl1 O8' . 1.326(5)
Cl1 O7' . 1.355(7)
Cl1 O6' . 1.355(8)
Cl1 O9 . 1.390(6)
Cl1 O6 . 1.398(7)
Cl1 O9' . 1.440(6)
Cl1 O8 . 1.443(6)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C2 H2 O6 4_575 0.93 2.52 3.349(11) 147.8
C2 H2 O6' 4_575 0.93 2.53 3.395(11) 154.7
C31 H31 O2 . 0.93 2.60 3.046(3) 110.2
C13 H13A O3 3_666 0.96 2.51 3.367(3) 148.0
C13 H13A O5 . 0.96 2.63 3.268(3) 124.2
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_site_symmetry_4
_geom_torsion
C12 C11 C10 C9 . 0.1(4)
C11 C10 C9 C8 . -0.2(4)
C10 C9 C8 C7 . 0.2(4)
C9 C8 C7 C12 . 0.0(4)
C9 C8 C7 N2 . 177.3(2)
C8 C7 C12 O1 . -179.9(2)
N2 C7 C12 O1 . 2.7(3)
C8 C7 C12 C11 . -0.1(3)
N2 C7 C12 C11 . -177.5(2)
C10 C11 C12 O1 . 179.8(2)
C10 C11 C12 C7 . 0.1(3)
N2 C6 C5 N1 . -38.4(3)
N2 C6 C5 C4 . 145.8(2)
N1 C5 C4 C3 . -4.0(4)
C6 C5 C4 C3 . 171.6(2)
C5 C4 C3 C2 . 1.0(4)
C4 C3 C2 C1 . 2.3(4)
C3 C2 C1 N1 . -2.9(4)
N2 C14 C15 N3 . 27.5(3)
N2 C14 C15 C16 . -156.7(2)
N3 C15 C16 C17 . 3.8(4)
C14 C15 C16 C17 . -171.8(3)
C15 C16 C17 C18 . -2.2(5)
C16 C17 C18 C19 . -0.5(5)
C17 C18 C19 N3 . 1.8(4)
C25 C20 C21 C22 . 1.2(4)
O4 C20 C21 C22 . -179.7(3)
C20 C21 C22 C23 . -0.1(5)
C21 C22 C23 C24 . -0.9(5)
C22 C23 C24 C25 . 0.8(5)
C21 C20 C25 C24 . -1.4(4)
O4 C20 C25 C24 . 179.6(2)
C23 C24 C25 C20 . 0.4(4)
C31 C26 C27 C28 . -1.3(5)
O3 C26 C27 C28 . -174.7(3)
C26 C27 C28 C29 . -0.6(5)
C27 C28 C29 C30 . 1.9(6)
C28 C29 C30 C31 . -1.3(6)
C27 C26 C31 C30 . 1.8(5)
O3 C26 C31 C30 . 175.0(3)
C29 C30 C31 C26 . -0.5(5)
C8 C7 N2 C14 . 61.7(3)
C12 C7 N2 C14 . -120.9(2)
C8 C7 N2 C6 . -65.0(3)
C12 C7 N2 C6 . 112.4(2)
C8 C7 N2 Co1 . 179.76(19)
C12 C7 N2 Co1 . -2.9(2)
C15 C14 N2 C7 . 84.5(2)
C15 C14 N2 C6 . -150.37(19)
C15 C14 N2 Co1 . -37.3(2)
C5 C6 N2 C7 . -78.1(2)
C5 C6 N2 C14 . 155.68(19)
C5 C6 N2 Co1 . 41.9(2)
C4 C5 N1 C1 . 3.5(3)
C6 C5 N1 C1 . -172.4(2)
C4 C5 N1 Co1 . -171.74(18)
C6 C5 N1 Co1 . 12.4(2)
C2 C1 N1 C5 . 0.0(4)
C2 C1 N1 Co1 . 174.42(19)
C16 C15 N3 C19 . -2.5(3)
C14 C15 N3 C19 . 173.3(2)
C16 C15 N3 Co1 . -177.11(19)
C14 C15 N3 Co1 . -1.3(2)
C18 C19 N3 C15 . -0.3(3)
C18 C19 N3 Co1 . 173.56(19)
C7 C12 O1 C13 . -173.9(2)
C11 C12 O1 C13 . 6.4(3)
C7 C12 O1 Co1 . -1.2(2)
C11 C12 O1 Co1 . 179.11(17)
C27 C26 O3 P1 . -123.1(2)
C31 C26 O3 P1 . 63.6(3)
C25 C20 O4 P1 . -66.4(3)
C21 C20 O4 P1 . 114.5(2)
Co1 O2 P1 O5 3_666 -30.1(2)
Co1 O2 P1 O3 . -152.23(14)
Co1 O2 P1 O4 . 94.14(17)
C26 O3 P1 O2 . -37.1(2)
C26 O3 P1 O5 3_666 -167.80(19)
C26 O3 P1 O4 . 76.0(2)
C20 O4 P1 O2 . -156.18(18)
C20 O4 P1 O5 3_666 -25.4(2)
C20 O4 P1 O3 . 87.6(2)

_cod_database_fobs_code 2020776
