#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/75/2217599.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_2217599
loop_
_publ_author_name
'Jun-Hua Li'
'Jing-Jing Nie'
'Jian-Rong Su'
'Duan-Jun Xu'
_publ_section_title
;Aqua(3-hydroxybenzoato-κO)bis(1,10-phenanthroline-κ²N,N')cobalt(II)
 3-hydroxybenzoate pentahydrate
;
_journal_coeditor_code           NG2420
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m382
_journal_page_last               m383
_journal_paper_doi               10.1107/S1600536808001815
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Co (C7 H5 O3) (C12 H8 N2)2 (H2 O)] (C7 H5 O3), 5H2 O'
_chemical_formula_moiety         'C31 H23 Co N4 O4 +, C7 H5 O3 -, 5(H2 O)'
_chemical_formula_sum            'C38 H38 Co N4 O12'
_chemical_formula_weight         801.65
_chemical_name_systematic
;
Aqua(3-hydroxybenzoato-\kO)bis(1,10-phenanthroline-κ²N,N')cobalt(II)
3-hydroxybenzoate pentahydrate
;
_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                101.507(5)
_cell_angle_beta                 101.781(4)
_cell_angle_gamma                111.823(7)
_cell_formula_units_Z            2
_cell_length_a                   12.3404(12)
_cell_length_b                   12.6844(16)
_cell_length_c                   13.561(2)
_cell_measurement_reflns_used    6882
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1838.4(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11865
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.61
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.692
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0702
_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)+(0.196P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2468
_reflns_number_gt                4935
_reflns_number_total             6450
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2420.cif
_cod_data_source_block           I
_cod_database_code               2217599
_cod_database_fobs_code          2217599
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_disorder_group
Co Co 0.60509(5) 0.22032(5) 0.34437(4) 0.0424(2) Uani d . 1 .
N N1 0.6556(3) 0.4006(3) 0.4352(3) 0.0471(8) Uani d . 1 .
N N2 0.7823(3) 0.2680(3) 0.4520(3) 0.0483(8) Uani d . 1 .
N N3 0.6048(3) 0.0665(3) 0.2420(3) 0.0465(8) Uani d . 1 .
N N4 0.6569(3) 0.2830(3) 0.2146(3) 0.0456(8) Uani d . 1 .
O O1 0.5335(3) 0.1227(3) 0.4432(2) 0.0551(8) Uani d . 1 .
H H1A 0.5394 0.1655 0.5102 0.083 Uiso d R 1 .
H H1B 0.4574 0.0855 0.4018 0.083 Uiso d R 1 .
O O11 0.5066(4) 0.2421(4) 0.6154(3) 0.0735(10) Uani d . 1 .
O O12 0.5309(4) 0.4010(4) 0.7405(3) 0.0783(11) Uani d . 1 .
O O13 0.8806(3) 0.1749(4) 0.7731(3) 0.0789(11) Uani d . 1 .
H H13 0.8129 0.0979 0.7327 0.118 Uiso d R 1 .
C C1A 0.2218(10) 0.1511(11) 0.1942(9) 0.0508(15) Uani d P 0.60 1
C C2A 0.2545(14) 0.2317(14) 0.1350(17) 0.059(4) Uani d P 0.60 1
H H2A 0.3368 0.2788 0.1455 0.071 Uiso calc PR 0.60 1
C C3A 0.1661(14) 0.2409(12) 0.0626(12) 0.075(4) Uani d P 0.60 1
C C4A 0.0412(15) 0.1750(12) 0.0547(10) 0.078(3) Uani d P 0.60 1
H H4A -0.0191 0.1842 0.0084 0.094 Uiso calc PR 0.60 1
C C5A 0.0067(13) 0.0990(14) 0.1122(14) 0.071(4) Uani d P 0.60 1
H H5A -0.0756 0.0550 0.1044 0.085 Uiso calc PR 0.60 1
C C6A 0.0984(13) 0.0895(12) 0.1828(10) 0.067(3) Uani d P 0.60 1
H H6A 0.0763 0.0399 0.2243 0.081 Uiso calc PR 0.60 1
C C7A 0.3203(11) 0.1353(11) 0.2694(14) 0.0508(15) Uani d PD 0.60 1
O O1A 0.4263(12) 0.1942(12) 0.2653(15) 0.053(4) Uani d PD 0.60 1
O O2A 0.2963(17) 0.0622(16) 0.3208(15) 0.071(4) Uani d PD 0.60 1
O O3A 0.1860(7) 0.3081(6) -0.0005(5) 0.0820(19) Uani d P 0.60 1
H H1 0.2626 0.3600 0.0150 0.123 Uiso d PR 0.60 1
C C1B 0.2094(15) 0.1263(15) 0.2168(11) 0.0508(15) Uani d P 0.40 2
C C2B 0.0995(14) 0.0641(15) 0.2263(16) 0.060(4) Uani d P 0.40 2
H H2B 0.0939 0.0132 0.2678 0.072 Uiso calc PR 0.40 2
C C3B -0.0032(12) 0.0716(15) 0.1789(19) 0.084(5) Uani d P 0.40 2
C C4B 0.006(2) 0.147(2) 0.112(3) 0.083(9) Uani d P 0.40 2
H H4B -0.0614 0.1600 0.0832 0.100 Uiso calc PR 0.40 2
C C5B 0.120(2) 0.204(2) 0.0892(18) 0.088(8) Uani d P 0.40 2
H H5B 0.1265 0.2467 0.0403 0.106 Uiso calc PR 0.40 2
C C6B 0.218(2) 0.192(2) 0.144(2) 0.058(6) Uani d P 0.40 2
H H6B 0.2929 0.2276 0.1330 0.070 Uiso calc PR 0.40 2
C C7B 0.3307(16) 0.1191(18) 0.268(2) 0.0508(15) Uani d PD 0.40 2
O O1B 0.4321(19) 0.202(2) 0.278(2) 0.070(8) Uani d PD 0.40 2
O O2B 0.311(2) 0.037(2) 0.310(2) 0.059(5) Uani d PD 0.40 2
O O3B -0.1123(10) 0.0191(15) 0.2019(15) 0.142(6) Uani d P 0.40 2
H H2 -0.1000 0.0015 0.2657 0.213 Uiso d PR 0.40 2
C C11 0.5705(5) 0.3309(5) 0.6973(4) 0.0636(13) Uani d . 1 .
C C12 0.6997(5) 0.3480(4) 0.7466(3) 0.0565(11) Uani d . 1 .
C C13 0.7313(4) 0.2527(5) 0.7315(4) 0.0576(12) Uani d . 1 .
H H14 0.6737 0.1784 0.6861 0.069 Uiso calc R 1 .
C C14 0.8459(5) 0.2668(5) 0.7826(4) 0.0609(12) Uani d . 1 .
C C15 0.9346(5) 0.3798(5) 0.8489(4) 0.0678(14) Uani d . 1 .
H H15 1.0126 0.3905 0.8844 0.081 Uiso calc R 1 .
C C16 0.9037(5) 0.4740(6) 0.8601(4) 0.0753(16) Uani d . 1 .
H H16 0.9632 0.5494 0.9014 0.090 Uiso calc R 1 .
C C17 0.7878(5) 0.4609(5) 0.8125(4) 0.0655(13) Uani d . 1 .
H H17 0.7683 0.5255 0.8239 0.079 Uiso calc R 1 .
C C21 0.5936(4) 0.4671(5) 0.4228(4) 0.0560(11) Uani d . 1 .
H H21 0.5167 0.4318 0.3724 0.067 Uiso calc R 1 .
C C22 0.6393(5) 0.5870(5) 0.4822(5) 0.0688(14) Uani d . 1 .
H H22 0.5941 0.6304 0.4708 0.083 Uiso calc R 1 .
C C23 0.7511(5) 0.6384(5) 0.5569(4) 0.0669(13) Uani d . 1 .
H H23 0.7827 0.7176 0.5976 0.080 Uiso calc R 1 .
C C24 0.8187(4) 0.5724(4) 0.5726(3) 0.0540(11) Uani d . 1 .
C C25 0.9376(5) 0.6207(4) 0.6496(4) 0.0633(13) Uani d . 1 .
H H25 0.9728 0.6994 0.6923 0.076 Uiso calc R 1 .
C C26 0.9991(5) 0.5519(5) 0.6602(4) 0.0623(13) Uani d . 1 .
H H26 1.0754 0.5846 0.7111 0.075 Uiso calc R 1 .
C C27 0.9495(4) 0.4305(5) 0.5953(3) 0.0553(11) Uani d . 1 .
C C28 1.0094(5) 0.3559(5) 0.6036(4) 0.0659(14) Uani d . 1 .
H H28 1.0854 0.3847 0.6540 0.079 Uiso calc R 1 .
C C29 0.9566(5) 0.2421(5) 0.5383(4) 0.0681(14) Uani d . 1 .
H H29 0.9958 0.1926 0.5442 0.082 Uiso calc R 1 .
C C30 0.8434(4) 0.2004(5) 0.4624(4) 0.0589(12) Uani d . 1 .
H H30 0.8087 0.1229 0.4172 0.071 Uiso calc R 1 .
C C31 0.8347(4) 0.3812(4) 0.5182(3) 0.0471(10) Uani d . 1 .
C C32 0.7674(4) 0.4524(4) 0.5088(3) 0.0462(10) Uani d . 1 .
C C33 0.5792(4) -0.0416(4) 0.2556(4) 0.0555(11) Uani d . 1 .
H H33 0.5602 -0.0538 0.3166 0.067 Uiso calc R 1 .
C C34 0.5797(5) -0.1353(5) 0.1835(5) 0.0694(14) Uani d . 1 .
H H34 0.5600 -0.2085 0.1963 0.083 Uiso calc R 1 .
C C35 0.6090(5) -0.1212(5) 0.0941(4) 0.0690(14) Uani d . 1 .
H H35 0.6101 -0.1838 0.0459 0.083 Uiso calc R 1 .
C C36 0.6376(4) -0.0094(5) 0.0760(4) 0.0595(12) Uani d . 1 .
C C37 0.6691(5) 0.0159(6) -0.0152(4) 0.0748(16) Uani d . 1 .
H H37 0.6707 -0.0438 -0.0665 0.090 Uiso calc R 1 .
C C38 0.6962(5) 0.1239(6) -0.0284(4) 0.0705(15) Uani d . 1 .
H H38 0.7169 0.1372 -0.0885 0.085 Uiso calc R 1 .
C C39 0.6943(4) 0.2189(5) 0.0470(4) 0.0567(12) Uani d . 1 .
C C40 0.7194(5) 0.3336(5) 0.0369(4) 0.0646(13) Uani d . 1 .
H H40 0.7421 0.3523 -0.0209 0.077 Uiso calc R 1 .
C C41 0.7105(5) 0.4165(5) 0.1111(4) 0.0696(15) Uani d . 1 .
H H41 0.7251 0.4913 0.1032 0.084 Uiso calc R 1 .
C C42 0.6791(4) 0.3893(4) 0.2002(4) 0.0584(12) Uani d . 1 .
H H42 0.6736 0.4472 0.2505 0.070 Uiso calc R 1 .
C C43 0.6633(3) 0.1978(4) 0.1388(3) 0.0461(10) Uani d . 1 .
C C44 0.6349(4) 0.0821(4) 0.1533(3) 0.0455(9) Uani d . 1 .
O O1W 0.5758(4) 0.5521(5) 0.9411(4) 0.1013(15) Uani d . 1 .
H H1AW 0.5657 0.5095 0.8695 0.152 Uiso d R 1 .
H H1BW 0.5728 0.4970 0.9730 0.152 Uiso d R 1 .
O O2W 0.2485(9) 0.1055(6) 0.5219(5) 0.172(3) Uani d . 1 .
H H2AW 0.3251 0.1504 0.5602 0.258 Uiso d R 1 .
H H2BW 0.2501 0.0760 0.4575 0.258 Uiso d R 1 .
O O3W 0.2752(6) 0.3142(7) 0.7040(6) 0.154(3) Uani d . 1 .
H H3AW 0.3587 0.3523 0.7218 0.231 Uiso d R 1 .
H H3BW 0.2548 0.3157 0.7643 0.231 Uiso d R 1 .
O O4W 0.0758(10) 0.0332(12) 0.6051(12) 0.280(6) Uani d . 1 .
H H4AW 0.1166 0.1149 0.6377 0.419 Uiso d R 1 .
H H4BW 0.1266 0.0219 0.5707 0.419 Uiso d R 1 .
O O5WA 0.1205(9) 0.1918(12) -0.2128(10) 0.148(4) Uani d P 0.60 .
H H5A1 0.0408 0.1483 -0.2283 0.222 Uiso d PR 0.60 .
H H5A2 0.1433 0.2299 -0.1480 0.222 Uiso d PR 0.60 .
O O5WB 0.198(2) 0.2812(15) 0.8858(16) 0.170(8) Uani d P 0.40 .
H H5B1 0.1772 0.3385 0.9099 0.255 Uiso d PR 0.40 .
H H5B2 0.2755 0.3110 0.9254 0.255 Uiso d PR 0.40 .
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_site_symmetry_1
_geom_angle
O1B Co O1 . 87.8(6)
O1B Co O1A . 4.0(12)
O1 Co O1A . 89.6(4)
O1B Co N2 . 164.3(8)
O1 Co N2 . 85.65(13)
O1A Co N2 . 168.3(5)
O1B Co N1 . 89.9(8)
O1 Co N1 . 102.07(13)
O1A Co N1 . 93.0(4)
N2 Co N1 . 77.61(13)
O1B Co N3 . 101.1(8)
O1 Co N3 . 91.94(13)
O1A Co N3 . 97.5(4)
N2 Co N3 . 93.34(14)
N1 Co N3 . 162.56(13)
O1B Co N4 . 88.3(7)
O1 Co N4 . 167.18(13)
O1A Co N4 . 85.8(5)
N2 Co N4 . 101.06(13)
N1 Co N4 . 90.11(13)
N3 Co N4 . 76.88(13)
C21 N1 C32 . 118.2(4)
C21 N1 Co . 127.9(3)
C32 N1 Co . 113.8(3)
C30 N2 C31 . 117.9(4)
C30 N2 Co . 128.6(3)
C31 N2 Co . 113.4(3)
C33 N3 C44 . 116.8(4)
C33 N3 Co . 128.1(3)
C44 N3 Co . 115.1(3)
C42 N4 C43 . 118.3(4)
C42 N4 Co . 128.5(3)
C43 N4 Co . 113.2(3)
Co O1 H1A . 117.8
Co O1 H1B . 96.8
H1A O1 H1B . 111.6
C14 O13 H13 . 112.7
C6A C1A C2A . 118.0(12)
C6A C1A C7A . 121.5(11)
C2A C1A C7A . 120.4(12)
C3A C2A C1A . 120.6(12)
C3A C2A H2A . 119.7
C1A C2A H2A . 119.7
O3A C3A C2A . 125.6(13)
O3A C3A C4A . 116.0(13)
C2A C3A C4A . 118.3(12)
C5A C4A C3A . 122.5(13)
C5A C4A H4A . 118.8
C3A C4A H4A . 118.8
C4A C5A C6A . 117.6(13)
C4A C5A H5A . 121.2
C6A C5A H5A . 121.2
C5A C6A C1A . 122.7(13)
C5A C6A H6A . 118.7
C1A C6A H6A . 118.7
O2A C7A O1A . 124.2(15)
O2A C7A C1A . 123.1(13)
O1A C7A C1A . 112.4(15)
C7A O1A Co . 134.9(13)
C3A O3A H1 . 114.8
O5WB O3A H1 1_554 82.4
C2B C1B C6B . 119.4(18)
C2B C1B C7B . 125.2(14)
C6B C1B C7B . 114.7(18)
C1B C2B C3B . 123.2(18)
C1B C2B H2B . 118.4
C3B C2B H2B . 118.4
C2B C3B O3B . 121.8(19)
C2B C3B C4B . 117.7(17)
O3B C3B C4B . 120.1(17)
C3B C4B C5B . 120.5(19)
C3B C4B H4B . 119.7
C5B C4B H4B . 119.7
C6B C5B C4B . 115(2)
C6B C5B H5B . 122.3
C4B C5B H5B . 122.3
C5B C6B C1B . 123(2)
C5B C6B H6B . 118.5
C1B C6B H6B . 118.5
O2B C7B O1B . 128(3)
O2B C7B C1B . 111.4(18)
O1B C7B C1B . 119(2)
C7B O1B Co . 129(2)
C3B O3B H2 . 112.5
O12 C11 O11 . 124.0(5)
O12 C11 C12 . 119.7(5)
O11 C11 C12 . 116.2(5)
C13 C12 C17 . 119.4(5)
C13 C12 C11 . 121.2(4)
C17 C12 C11 . 119.3(5)
C14 C13 C12 . 121.0(5)
C14 C13 H14 . 119.5
C12 C13 H14 . 119.5
C13 C14 O13 . 123.4(5)
C13 C14 C15 . 119.8(5)
O13 C14 C15 . 116.9(5)
C16 C15 C14 . 118.6(5)
C16 C15 H15 . 120.7
C14 C15 H15 . 120.7
C15 C16 C17 . 122.4(5)
C15 C16 H16 . 118.8
C17 C16 H16 . 118.8
C16 C17 C12 . 118.6(5)
C16 C17 H17 . 120.7
C12 C17 H17 . 120.7
N1 C21 C22 . 123.1(4)
N1 C21 H21 . 118.4
C22 C21 H21 . 118.4
C23 C22 C21 . 118.5(5)
C23 C22 H22 . 120.7
C21 C22 H22 . 120.7
C22 C23 C24 . 120.2(5)
C22 C23 H23 . 119.9
C24 C23 H23 . 119.9
C23 C24 C32 . 118.1(4)
C23 C24 C25 . 123.3(5)
C32 C24 C25 . 118.6(5)
C26 C25 C24 . 120.4(4)
C26 C25 H25 . 119.8
C24 C25 H25 . 119.8
C25 C26 C27 . 121.9(4)
C25 C26 H26 . 119.0
C27 C26 H26 . 119.0
C31 C27 C28 . 116.9(5)
C31 C27 C26 . 119.2(5)
C28 C27 C26 . 124.0(4)
C29 C28 C27 . 120.3(5)
C29 C28 H28 . 119.8
C27 C28 H28 . 119.8
C28 C29 C30 . 119.4(5)
C28 C29 H29 . 120.3
C30 C29 H29 . 120.3
N2 C30 C29 . 122.5(5)
N2 C30 H30 . 118.8
C29 C30 H30 . 118.8
N2 C31 C27 . 123.0(4)
N2 C31 C32 . 117.8(4)
C27 C31 C32 . 119.2(4)
N1 C32 C24 . 121.9(4)
N1 C32 C31 . 117.4(4)
C24 C32 C31 . 120.7(4)
N3 C33 C34 . 123.4(4)
N3 C33 H33 . 118.3
C34 C33 H33 . 118.3
C35 C34 C33 . 120.5(5)
C35 C34 H34 . 119.8
C33 C34 H34 . 119.8
C34 C35 C36 . 118.7(5)
C34 C35 H35 . 120.6
C36 C35 H35 . 120.6
C35 C36 C44 . 117.5(4)
C35 C36 C37 . 123.7(5)
C44 C36 C37 . 118.8(5)
C38 C37 C36 . 121.4(5)
C38 C37 H37 . 119.3
C36 C37 H37 . 119.3
C37 C38 C39 . 122.0(5)
C37 C38 H38 . 119.0
C39 C38 H38 . 119.0
C40 C39 C43 . 116.6(5)
C40 C39 C38 . 124.9(5)
C43 C39 C38 . 118.5(5)
C41 C40 C39 . 120.4(4)
C41 C40 H40 . 119.8
C39 C40 H40 . 119.8
C40 C41 C42 . 119.9(5)
C40 C41 H41 . 120.0
C42 C41 H41 . 120.0
N4 C42 C41 . 122.1(5)
N4 C42 H42 . 119.0
C41 C42 H42 . 119.0
N4 C43 C39 . 122.7(4)
N4 C43 C44 . 117.8(4)
C39 C43 C44 . 119.5(4)
N3 C44 C36 . 123.2(4)
N3 C44 C43 . 117.0(4)
C36 C44 C43 . 119.8(4)
H1AW O1W H1BW . 100.9
H2AW O2W H2BW . 106.1
H3AW O3W H3BW . 107.9
H4AW O4W H4BW . 100.6
H5A1 O5WA H5A2 . 104.6
H5B1 O5WB H5B2 . 101.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co O1 2.107(3) y
Co O1A 2.116(14) y
Co O1B 2.05(2) y
Co N1 2.154(4) y
Co N2 2.153(3) y
Co N3 2.155(4) y
Co N4 2.185(3) y
N1 C21 1.345(6) ?
N1 C32 1.353(5) ?
N2 C30 1.345(6) ?
N2 C31 1.359(6) ?
N3 C33 1.348(6) ?
N3 C44 1.359(5) ?
N4 C42 1.336(6) ?
N4 C43 1.373(6) ?
O1 H1A 0.9347 ?
O1 H1B 0.8775 ?
O11 C11 1.268(6) ?
O12 C11 1.266(7) ?
O13 C14 1.377(7) ?
O13 H13 0.9714 ?
C1A C6A 1.388(18) ?
C1A C2A 1.415(18) ?
C1A C7A 1.522(17) ?
C2A C3A 1.37(3) ?
C2A H2A 0.9300 ?
C3A O3A 1.319(14) ?
C3A C4A 1.422(19) ?
C4A C5A 1.36(2) ?
C4A H4A 0.9300 ?
C5A C6A 1.38(2) ?
C5A H5A 0.9300 ?
C6A H6A 0.9300 ?
C7A O2A 1.253(8) ?
C7A O1A 1.261(8) ?
O3A H1 0.8786 ?
C1B C2B 1.34(2) ?
C1B C6B 1.40(3) ?
C1B C7B 1.56(2) ?
C2B C3B 1.35(2) ?
C2B H2B 0.9300 ?
C3B O3B 1.39(2) ?
C3B C4B 1.44(4) ?
C4B C5B 1.45(4) ?
C4B H4B 0.9300 ?
C5B C6B 1.36(3) ?
C5B H5B 0.9300 ?
C6B H6B 0.9300 ?
C7B O2B 1.253(10) ?
C7B O1B 1.259(10) ?
O3B H2 0.9326 ?
C11 C12 1.512(7) ?
C12 C13 1.393(7) ?
C12 C17 1.402(7) ?
C13 C14 1.369(7) ?
C13 H14 0.9300 ?
C14 C15 1.407(7) ?
C15 C16 1.374(9) ?
C15 H15 0.9300 ?
C16 C17 1.375(8) ?
C16 H16 0.9300 ?
C17 H17 0.9300 ?
C21 C22 1.404(7) ?
C21 H21 0.9300 ?
C22 C23 1.361(8) ?
C22 H22 0.9300 ?
C23 C24 1.400(7) ?
C23 H23 0.9300 ?
C24 C32 1.415(6) ?
C24 C25 1.439(7) ?
C25 C26 1.361(8) ?
C25 H25 0.9300 ?
C26 C27 1.435(7) ?
C26 H26 0.9300 ?
C27 C31 1.402(6) ?
C27 C28 1.408(8) ?
C28 C29 1.359(8) ?
C28 H28 0.9300 ?
C29 C30 1.392(7) ?
C29 H29 0.9300 ?
C30 H30 0.9300 ?
C31 C32 1.443(6) ?
C33 C34 1.384(7) ?
C33 H33 0.9300 ?
C34 C35 1.360(8) ?
C34 H34 0.9300 ?
C35 C36 1.414(7) ?
C35 H35 0.9300 ?
C36 C44 1.415(7) ?
C36 C37 1.431(7) ?
C37 C38 1.343(8) ?
C37 H37 0.9300 ?
C38 C39 1.428(8) ?
C38 H38 0.9300 ?
C39 C40 1.411(8) ?
C39 C43 1.421(6) ?
C40 C41 1.356(8) ?
C40 H40 0.9300 ?
C41 C42 1.410(7) ?
C41 H41 0.9300 ?
C42 H42 0.9300 ?
C43 C44 1.441(6) ?
O1W H1AW 0.9705 ?
O1W H1BW 0.8857 ?
O2W H2AW 0.8762 ?
O2W H2BW 0.8867 ?
O3W H3AW 0.9143 ?
O3W H3BW 0.9019 ?
O4W H4AW 0.9284 ?
O4W H4BW 0.8901 ?
O5WA H5A1 0.8846 ?
O5WA H5A2 0.8442 ?
O5WB H5B1 0.8813 ?
O5WB H5B2 0.8883 ?
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
_geom_hbond_publ_flag
O1 H1A O11 . 0.93 1.77 2.671(5) 162 y
O1 H1B O2A . 0.88 1.95 2.78(2) 159 y
O3A H1 O1W 2_666 0.88 1.78 2.650(10) 170 y
O13 H13 O2A 2_656 0.97 1.86 2.81(2) 166 y
O1W H1AW O12 . 0.97 1.85 2.810(7) 168 y
O1W H1BW O1W 2_667 0.89 2.33 2.833(8) 116 y
O2W H2AW O11 . 0.88 1.99 2.851(11) 167 y
O2W H2BW O2A . 0.89 2.04 2.90(2) 162 y
O3W H3AW O12 . 0.91 1.92 2.824(10) 168 y
O3W H3BW O5WA 1_556 0.90 1.94 2.589(16) 127 y
O3W H3BW O5WB . 0.90 1.98 2.87(3) 168 y
O4W H4AW O5WA 1_556 0.93 2.05 2.66(2) 122 y
O4W H4AW O3W . 0.93 2.39 3.284(17) 161 y
O4W H4BW O2W . 0.89 1.82 2.569(18) 140 y
O5WA H5A1 O13 1_454 0.88 2.13 2.851(13) 138 y
O5WA H5A2 O3A . 0.84 1.91 2.754(14) 176 y
O5WB H5B2 O1W 2_667 0.89 2.16 2.955(17) 148 y
