#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/65/2236593.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_2236593
loop_
_publ_author_name
'Kim, Namseok'
'Yoon, Yeahsel'
'Lee, Ha-Jin'
'Yoon, Sungho'
_publ_section_title
;
 Bis(μ-4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-κ²O:O')bis[aqua(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-κO)(pyridine-κN)cobalt(II)]
 diethyl ether disolvate
;
_journal_coeditor_code           RU2042
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1264
_journal_page_last               m1265
_journal_paper_doi               10.1107/S1600536812038391
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Co2 (C19 H11 F2 O2)4 (C5 H5 N)2 (H2 O)2], 2C4 H10 O'
_chemical_formula_moiety         'C86 H58 Co2 F8 N2 O10 , 2(C4 H10 O)'
_chemical_formula_sum            'C94 H78 Co2 F8 N2 O12'
_chemical_formula_weight         1697.44
_chemical_name_systematic
;Bis(μ-4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-
κ²O:O')bis[aqua(4,4''-difluoro-1,1':3',1''-terphenyl-
2'-carboxylato-κO)(pyridine-κN)cobalt(II)]
diethyl ether disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.199(3)
_cell_angle_beta                 91.182(3)
_cell_angle_gamma                113.336(3)
_cell_formula_units_Z            1
_cell_length_a                   12.0347(16)
_cell_length_b                   14.0597(18)
_cell_length_c                   14.3547(18)
_cell_measurement_reflns_used    3108
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.24
_cell_volume                     2004.4(5)
_computing_cell_refinement       'SAINT  (Bruker, 2000)'
_computing_data_collection       'SMART  (Bruker, 2000)'
_computing_data_reduction        'SAINT  (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15130
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.828
_refine_diff_density_min         -1.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0709
_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)+(0.0806P)²+3.4487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.2387
_reflns_number_gt                4923
_reflns_number_total             9861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ru2042.cif
_cod_data_source_block           I
_cod_original_cell_volume        2004.4(4)
_cod_database_code               2236593
_cod_database_fobs_code          2236593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Co Co1 0.60580(6) 0.59297(6) 0.60114(5) 0.0361(2) Uani d . 1 1
O O5 0.4457(3) 0.4290(3) 0.5772(3) 0.0395(8) Uani d . 1 1
H H5 0.4256 0.4347 0.6342 0.059 Uiso calc R 1 1
O O2 0.4692(3) 0.6439(3) 0.6041(2) 0.0379(8) Uani d . 1 1
N N1 0.7461(4) 0.7539(3) 0.6268(3) 0.0371(9) Uani d . 1 1
O O3 0.6498(3) 0.6358(3) 0.7548(2) 0.0387(8) Uani d . 1 1
O O4 0.6902(3) 0.4936(3) 0.5279(2) 0.0381(8) Uani d . 1 1
C C1 0.3618(5) 0.6013(4) 0.5535(4) 0.0354(11) Uani d . 1 1
C C29 0.8383(5) 0.7648(5) 0.5777(4) 0.0516(14) Uani d . 1 1
H H29 0.8413 0.6972 0.5283 0.062 Uiso calc R 1 1
O O6 0.4785(3) 0.5124(3) 0.7781(3) 0.0457(9) Uani d . 1 1
C C25 0.2179(5) 0.4920(5) 0.6837(4) 0.0466(13) Uani d . 1 1
H H25 0.3031 0.5443 0.7098 0.056 Uiso calc R 1 1
C C22 0.2740(6) 0.8489(5) 0.6312(4) 0.0545(15) Uani d . 1 1
H H22 0.3024 0.9217 0.6300 0.065 Uiso calc R 1 1
C C24 0.1389(5) 0.5206(5) 0.6390(4) 0.0422(12) Uani d . 1 1
C C19 0.1880(5) 0.6339(5) 0.6338(4) 0.0462(13) Uani d . 1 1
C C3 0.5839(5) 0.5962(4) 0.8106(4) 0.0369(11) Uani d . 1 1
C C10 0.6781(5) 0.4879(5) 0.9112(4) 0.0410(12) Uani d . 1 1
C C26 0.4369(5) 0.8181(5) 0.5376(4) 0.0452(13) Uani d . 1 1
C C21 0.3327(5) 0.7785(5) 0.5877(4) 0.0440(13) Uani d . 1 1
C C4 0.6390(4) 0.6573(4) 0.9245(4) 0.0365(11) Uani d . 1 1
C C8 0.7213(5) 0.6549(5) 1.0786(4) 0.0528(15) Uani d . 1 1
H H8 0.7450 0.6165 1.1109 0.063 Uiso calc R 1 1
C C13 0.7536(5) 0.4762(5) 0.8393(4) 0.0504(14) Uani d . 1 1
H H13 0.7966 0.5380 0.8220 0.061 Uiso calc R 1 1
C C7 0.7322(6) 0.7639(5) 1.1381(4) 0.0543(15) Uani d . 1 1
H H7 0.7640 0.8000 1.2107 0.065 Uiso calc R 1 1
C C14 0.6089(5) 0.8327(4) 0.9435(4) 0.0421(12) Uani d . 1 1
C C18 0.4481(6) 0.8445(5) 0.8503(4) 0.0503(14) Uani d . 1 1
H H18 0.3672 0.8101 0.8097 0.060 Uiso calc R 1 1
C C17 0.6448(6) 1.0092(5) 0.9324(5) 0.0564(15) Uani d . 1 1
H H17 0.6983 1.0869 0.9478 0.068 Uiso calc R 1 1
C C5 0.6501(5) 0.7689(5) 0.9859(4) 0.0413(12) Uani d . 1 1
C C20 0.2899(5) 0.6711(4) 0.5899(4) 0.0387(12) Uani d . 1 1
C C9 0.6757(5) 0.6000(4) 0.9712(4) 0.0402(12) Uani d . 1 1
C C16 0.6841(5) 0.9464(5) 0.9671(4) 0.0504(14) Uani d . 1 1
H H16 0.7650 0.9826 1.0083 0.060 Uiso calc R 1 1
C C15 0.4889(5) 0.7821(5) 0.8853(4) 0.0455(13) Uani d . 1 1
H H15 0.4347 0.7045 0.8696 0.055 Uiso calc R 1 1
C C12 0.6227(6) 0.2921(5) 0.8832(5) 0.0562(15) Uani d . 1 1
H H12 0.5763 0.2278 0.8964 0.067 Uiso calc R 1 1
C C23 0.1297(6) 0.7061(6) 0.6760(4) 0.0572(16) Uani d . 1 1
H H23 0.0593 0.6815 0.7047 0.069 Uiso calc R 1 1
C C11 0.6128(5) 0.3943(5) 0.9315(5) 0.0519(14) Uani d . 1 1
H H11 0.5602 0.4005 0.9797 0.062 Uiso calc R 1 1
C C6 0.6975(5) 0.8205(5) 1.0934(4) 0.0489(14) Uani d . 1 1
H H6 0.7054 0.8956 1.1354 0.059 Uiso calc R 1 1
C C28 0.7429(5) 0.8496(4) 0.6971(4) 0.0505(14) Uani d . 1 1
H H28 0.6764 0.8423 0.7325 0.061 Uiso calc R 1 1
F F1 0.4869(4) 1.0186(3) 0.8430(3) 0.0703(10) Uani d . 1 1
F F3 0.0045(4) 0.2143(3) 0.6617(3) 0.0938(14) Uani d . 1 1
F F2 0.7149(4) 0.1870(3) 0.7706(3) 0.0806(12) Uani d . 1 1
C C45 0.1733(6) 0.3890(5) 0.6903(4) 0.0535(15) Uani d . 1 1
H H45 0.2273 0.3682 0.7185 0.064 Uiso calc R 1 1
C C39 0.0140(5) 0.4445(6) 0.6039(4) 0.0536(15) Uani d . 1 1
H H39 -0.0409 0.4638 0.5750 0.064 Uiso calc R 1 1
C C34 0.4377(6) 0.7469(5) 0.4357(4) 0.0508(14) Uani d . 1 1
H H34 0.3704 0.6728 0.3985 0.061 Uiso calc R 1 1
C C44 0.5280(6) 0.9570(5) 0.8759(4) 0.0499(14) Uani d . 1 1
C C41 0.0492(7) 0.3168(5) 0.6554(5) 0.0603(17) Uani d . 1 1
C C38 0.5357(6) 0.7841(5) 0.3893(4) 0.0565(16) Uani d . 1 1
H H38 0.5355 0.7364 0.3204 0.068 Uiso calc R 1 1
C C42 0.7665(6) 0.3747(5) 0.7925(4) 0.0581(16) Uani d . 1 1
H H42 0.8199 0.3672 0.7451 0.070 Uiso calc R 1 1
C C40 -0.0312(6) 0.3408(6) 0.6105(5) 0.0632(17) Uani d . 1 1
H H40 -0.1162 0.2875 0.5846 0.076 Uiso calc R 1 1
C C36 0.6355(6) 0.9644(5) 0.5419(5) 0.0586(16) Uani d . 1 1
H H36 0.7029 1.0389 0.5771 0.070 Uiso calc R 1 1
C C37 0.6318(7) 0.8897(5) 0.4439(5) 0.0579(16) Uani d . 1 1
C C43 0.7007(6) 0.2865(5) 0.8166(5) 0.0547(15) Uani d . 1 1
C C33 0.1753(6) 0.8128(6) 0.6754(5) 0.0643(18) Uani d . 1 1
H H33 0.1374 0.8622 0.7064 0.077 Uiso calc R 1 1
C C35 0.5366(6) 0.9270(5) 0.5876(5) 0.0577(16) Uani d . 1 1
H H35 0.5370 0.9775 0.6553 0.069 Uiso calc R 1 1
C C32 0.9283(6) 0.9697(6) 0.6685(6) 0.0684(19) Uani d . 1 1
H H32 0.9912 1.0440 0.6831 0.082 Uiso calc R 1 1
C C31 0.8321(6) 0.9566(5) 0.7190(5) 0.0620(17) Uani d . 1 1
H H31 0.8275 1.0226 0.7696 0.074 Uiso calc R 1 1
C C30 0.9310(6) 0.8715(6) 0.5956(5) 0.0635(17) Uani d . 1 1
H H30 0.9957 0.8769 0.5582 0.076 Uiso calc R 1 1
F F4 0.7304(4) 0.9255(3) 0.3996(3) 0.0778(11) Uani d . 1 1
O O7 0.0379(4) 0.7330(4) 0.9186(3) 0.0700(12) Uani d . 1 1
C C47 -0.0130(6) 0.8100(6) 0.9638(5) 0.0666(18) Uani d . 1 1
H H47A 0.0462 0.8774 1.0263 0.080 Uiso calc R 1 1
H H47B -0.0898 0.7718 0.9848 0.080 Uiso calc R 1 1
C C46 -0.0415(7) 0.8488(6) 0.8852(5) 0.078(2) Uani d . 1 1
H H46A 0.0350 0.8869 0.8650 0.117 Uiso calc R 1 1
H H46B -0.0772 0.9029 0.9159 0.117 Uiso calc R 1 1
H H46C -0.1006 0.7817 0.8238 0.117 Uiso calc R 1 1
C C48 0.0575(7) 0.6834(6) 0.9825(5) 0.075(2) Uani d . 1 1
H H48A -0.0216 0.6417 0.9989 0.090 Uiso calc R 1 1
H H48B 0.1163 0.7441 1.0483 0.090 Uiso calc R 1 1
C C49 0.1097(7) 0.6012(7) 0.9234(6) 0.083(2) Uani d . 1 1
H H49A 0.0526 0.5437 0.8570 0.125 Uiso calc R 1 1
H H49B 0.1204 0.5622 0.9641 0.125 Uiso calc R 1 1
H H49C 0.1899 0.6441 0.9109 0.125 Uiso calc R 1 1
H H2 0.461(8) 0.368(8) 0.558(7) 0.13(3) Uiso d . 1 1
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'
F F 0.0171 0.0103 '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
O4 Co1 O2 . . 151.94(13)
O4 Co1 O3 . . 106.05(13)
O2 Co1 O3 . . 99.17(13)
O4 Co1 N1 . . 98.68(15)
O2 Co1 N1 . . 93.70(15)
O3 Co1 N1 . . 89.24(14)
O4 Co1 O5 . . 86.10(14)
O2 Co1 O5 . . 81.46(14)
O3 Co1 O5 . . 90.60(13)
N1 Co1 O5 . . 175.07(16)
Co1 O5 H5 . . 109.5
Co1 O5 H2 . . 116(6)
H5 O5 H2 . . 101.1
C1 O2 Co1 . . 136.2(3)
C29 N1 C28 . . 118.7(5)
C29 N1 Co1 . . 122.5(4)
C28 N1 Co1 . . 118.8(4)
C3 O3 Co1 . . 129.3(3)
C1 O4 Co1 2_666 . 124.6(3)
O2 C1 O4 . 2_666 125.7(4)
O2 C1 C20 . . 116.9(4)
O4 C1 C20 2_666 . 117.3(4)
N1 C29 C30 . . 122.1(6)
N1 C29 H29 . . 118.9
C30 C29 H29 . . 118.9
O6 O6 C3 1 . 0(10)
C45 C25 C24 . . 120.7(6)
C45 C25 H25 . . 119.7
C24 C25 H25 . . 119.7
C33 C22 C21 . . 120.0(6)
C33 C22 H22 . . 120.0
C21 C22 H22 . . 120.0
C39 C24 C25 . . 118.8(5)
C39 C24 C19 . . 120.9(5)
C25 C24 C19 . . 120.2(5)
C20 C19 C23 . . 119.0(5)
C20 C19 C24 . . 122.6(5)
C23 C19 C24 . . 118.4(5)
O6 C3 O6 1 . 0.0(5)
O6 C3 O3 1 . 125.4(4)
O6 C3 O3 . . 125.4(4)
O6 C3 C4 1 . 118.8(4)
O6 C3 C4 . . 118.8(4)
O3 C3 C4 . . 115.7(4)
C11 C10 C13 . . 118.2(5)
C11 C10 C9 . . 120.6(5)
C13 C10 C9 . . 121.0(5)
C35 C26 C34 . . 117.2(6)
C35 C26 C21 . . 121.9(5)
C34 C26 C21 . . 120.9(5)
C22 C21 C20 . . 119.5(5)
C22 C21 C26 . . 118.9(5)
C20 C21 C26 . . 121.6(4)
C9 C4 C5 . . 119.8(4)
C9 C4 C3 . . 119.1(4)
C5 C4 C3 . . 121.1(4)
C7 C8 C9 . . 121.1(5)
C7 C8 H8 . . 119.5
C9 C8 H8 . . 119.5
C42 C13 C10 . . 120.5(6)
C42 C13 H13 . . 119.8
C10 C13 H13 . . 119.8
C6 C7 C8 . . 120.5(5)
C6 C7 H7 . . 119.8
C8 C7 H7 . . 119.8
C16 C14 C15 . . 118.2(5)
C16 C14 C5 . . 120.9(5)
C15 C14 C5 . . 120.7(5)
C44 C18 C15 . . 118.2(5)
C44 C18 H18 . . 120.9
C15 C18 H18 . . 120.9
C44 C17 C16 . . 118.3(6)
C44 C17 H17 . . 120.8
C16 C17 H17 . . 120.8
C6 C5 C4 . . 118.9(5)
C6 C5 C14 . . 118.0(5)
C4 C5 C14 . . 123.0(4)
C19 C20 C21 . . 120.3(5)
C19 C20 C1 . . 120.3(5)
C21 C20 C1 . . 119.2(5)
C8 C9 C4 . . 118.9(5)
C8 C9 C10 . . 117.9(5)
C4 C9 C10 . . 123.0(4)
C14 C16 C17 . . 121.7(6)
C14 C16 H16 . . 119.1
C17 C16 H16 . . 119.1
C18 C15 C14 . . 120.6(5)
C18 C15 H15 . . 119.7
C14 C15 H15 . . 119.7
C43 C12 C11 . . 117.9(6)
C43 C12 H12 . . 121.0
C11 C12 H12 . . 121.0
C33 C23 C19 . . 119.8(6)
C33 C23 H23 . . 120.1
C19 C23 H23 . . 120.1
C12 C11 C10 . . 121.6(6)
C12 C11 H11 . . 119.2
C10 C11 H11 . . 119.2
C7 C6 C5 . . 120.9(5)
C7 C6 H6 . . 119.6
C5 C6 H6 . . 119.6
N1 C28 C31 . . 121.9(6)
N1 C28 H28 . . 119.1
C31 C28 H28 . . 119.1
C41 C45 C25 . . 118.4(6)
C41 C45 H45 . . 120.8
C25 C45 H45 . . 120.8
C40 C39 C24 . . 120.7(6)
C40 C39 H39 . . 119.6
C24 C39 H39 . . 119.6
C38 C34 C26 . . 120.8(6)
C38 C34 H34 . . 119.6
C26 C34 H34 . . 119.6
C17 C44 F1 . . 119.0(5)
C17 C44 C18 . . 122.9(5)
F1 C44 C18 . . 118.0(6)
F3 C41 C40 . . 118.4(6)
F3 C41 C45 . . 118.7(6)
C40 C41 C45 . . 122.9(6)
C37 C38 C34 . . 118.9(5)
C37 C38 H38 . . 120.5
C34 C38 H38 . . 120.5
C43 C42 C13 . . 118.3(6)
C43 C42 H42 . . 120.9
C13 C42 H42 . . 120.9
C41 C40 C39 . . 118.4(6)
C41 C40 H40 . . 120.8
C39 C40 H40 . . 120.8
C37 C36 C35 . . 117.4(6)
C37 C36 H36 . . 121.3
C35 C36 H36 . . 121.3
C38 C37 F4 . . 119.2(5)
C38 C37 C36 . . 123.4(6)
F4 C37 C36 . . 117.4(6)
C12 C43 C42 . . 123.5(6)
C12 C43 F2 . . 118.7(6)
C42 C43 F2 . . 117.8(6)
C22 C33 C23 . . 121.4(6)
C22 C33 H33 . . 119.3
C23 C33 H33 . . 119.3
C36 C35 C26 . . 122.4(5)
C36 C35 H35 . . 118.8
C26 C35 H35 . . 118.8
C31 C32 C30 . . 117.8(6)
C31 C32 H32 . . 121.1
C30 C32 H32 . . 121.1
C28 C31 C32 . . 120.3(6)
C28 C31 H31 . . 119.9
C32 C31 H31 . . 119.9
C32 C30 C29 . . 119.2(6)
C32 C30 H30 . . 120.4
C29 C30 H30 . . 120.4
C47 O7 C48 . . 113.1(5)
O7 C47 C46 . . 108.7(5)
O7 C47 H47A . . 110.0
C46 C47 H47A . . 110.0
O7 C47 H47B . . 110.0
C46 C47 H47B . . 110.0
H47A C47 H47B . . 108.3
C47 C46 H46A . . 109.5
C47 C46 H46B . . 109.5
H46A C46 H46B . . 109.5
C47 C46 H46C . . 109.5
H46A C46 H46C . . 109.5
H46B C46 H46C . . 109.5
O7 C48 C49 . . 107.3(6)
O7 C48 H48A . . 110.3
C49 C48 H48A . . 110.3
O7 C48 H48B . . 110.3
C49 C48 H48B . . 110.3
H48A C48 H48B . . 108.5
C48 C49 H49A . . 109.5
C48 C49 H49B . . 109.5
H49A C49 H49B . . 109.5
C48 C49 H49C . . 109.5
H49A C49 H49C . . 109.5
H49B C49 H49C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O4 . 2.025(3) y
Co1 O2 . 2.032(3) y
Co1 O3 . 2.040(3) y
Co1 N1 . 2.097(4) y
Co1 O5 . 2.230(4) y
O5 H5 . 0.8400 ?
O5 H2 . 0.89(9) ?
O2 C1 . 1.250(6) ?
N1 C29 . 1.317(7) ?
N1 C28 . 1.342(6) ?
O3 C3 . 1.267(6) ?
O4 C1 2_666 1.273(5) ?
C1 O4 2_666 1.273(5) ?
C1 C20 . 1.507(7) ?
C29 C30 . 1.385(8) ?
C29 H29 . 0.9500 ?
O6 O6 1 0.000(8) ?
O6 C3 . 1.255(6) ?
C25 C45 . 1.375(8) ?
C25 C24 . 1.400(7) ?
C25 H25 . 0.9500 ?
C22 C33 . 1.371(9) ?
C22 C21 . 1.398(7) ?
C22 H22 . 0.9500 ?
C24 C39 . 1.388(8) ?
C24 C19 . 1.498(8) ?
C19 C20 . 1.399(7) ?
C19 C23 . 1.409(7) ?
C3 O6 1 1.255(6) ?
C3 C4 . 1.499(7) ?
C10 C11 . 1.389(7) ?
C10 C13 . 1.394(7) ?
C10 C9 . 1.481(7) ?
C26 C35 . 1.394(8) ?
C26 C34 . 1.413(7) ?
C26 C21 . 1.483(8) ?
C21 C20 . 1.403(7) ?
C4 C9 . 1.411(7) ?
C4 C5 . 1.413(7) ?
C8 C7 . 1.378(8) ?
C8 C9 . 1.401(7) ?
C8 H8 . 0.9500 ?
C13 C42 . 1.392(8) ?
C13 H13 . 0.9500 ?
C7 C6 . 1.370(8) ?
C7 H7 . 0.9500 ?
C14 C16 . 1.380(7) ?
C14 C15 . 1.399(7) ?
C14 C5 . 1.480(7) ?
C18 C44 . 1.373(8) ?
C18 C15 . 1.393(7) ?
C18 H18 . 0.9500 ?
C17 C44 . 1.356(8) ?
C17 C16 . 1.385(8) ?
C17 H17 . 0.9500 ?
C5 C6 . 1.409(7) ?
C16 H16 . 0.9500 ?
C15 H15 . 0.9500 ?
C12 C43 . 1.356(8) ?
C12 C11 . 1.383(8) ?
C12 H12 . 0.9500 ?
C23 C33 . 1.381(9) ?
C23 H23 . 0.9500 ?
C11 H11 . 0.9500 ?
C6 H6 . 0.9500 ?
C28 C31 . 1.360(8) ?
C28 H28 . 0.9500 ?
F1 C44 . 1.367(6) ?
F3 C41 . 1.366(7) ?
F2 C43 . 1.374(6) ?
C45 C41 . 1.372(8) ?
C45 H45 . 0.9500 ?
C39 C40 . 1.384(9) ?
C39 H39 . 0.9500 ?
C34 C38 . 1.387(8) ?
C34 H34 . 0.9500 ?
C41 C40 . 1.366(9) ?
C38 C37 . 1.357(9) ?
C38 H38 . 0.9500 ?
C42 C43 . 1.363(9) ?
C42 H42 . 0.9500 ?
C40 H40 . 0.9500 ?
C36 C37 . 1.372(8) ?
C36 C35 . 1.389(9) ?
C36 H36 . 0.9500 ?
C37 F4 . 1.369(7) ?
C33 H33 . 0.9500 ?
C35 H35 . 0.9500 ?
C32 C31 . 1.369(9) ?
C32 C30 . 1.379(9) ?
C32 H32 . 0.9500 ?
C31 H31 . 0.9500 ?
C30 H30 . 0.9500 ?
O7 C47 . 1.398(7) ?
O7 C48 . 1.418(8) ?
C47 C46 . 1.519(9) ?
C47 H47A . 0.9900 ?
C47 H47B . 0.9900 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
C48 C49 . 1.508(9) ?
C48 H48A . 0.9900 ?
C48 H48B . 0.9900 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
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
O5 H5 O6 1 0.84 1.87 2.602(5) 145.4
