#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304872.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_4304872
loop_
_publ_author_name
'Zhaorui Pan'
'You Song'
'Yan Jiao'
'Zhijie Fang'
'Yizhi Li'
'Hegen Zheng'
_publ_section_title
;
Syntheses, Structures, Photoluminescence, and Magnetic Properties of
Phenanthrene-Based Carboxylic Acid Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5162
_journal_page_last               5168
_journal_paper_doi               10.1021/ic702473y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C38 H38 Co O14'
_chemical_formula_sum            'C38 H38 Co O14'
_chemical_formula_weight         777.61
_chemical_name_systematic
; 
 ? 
;
_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                104.144(3)
_cell_angle_beta                 90.345(3)
_cell_angle_gamma                104.269(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4524(12)
_cell_length_b                   13.623(2)
_cell_length_c                   18.469(3)
_cell_measurement_reflns_used    711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      3.10
_cell_volume                     1757.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8824
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   muti-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0556
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                3883
_reflns_number_total             6078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702473y-file006.cif
_cod_data_source_block           60517dm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1757.8(5)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4304872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.4806(5) 0.4792(3) 0.1586(2) 0.0351(10) Uani 1 1 d . . .
C2 C 0.5343(5) 0.4364(3) 0.2215(2) 0.0320(10) Uani 1 1 d . . .
C3 C 0.5293(5) 0.3331(3) 0.2046(2) 0.0381(10) Uani 1 1 d . . .
H3 H 0.5027 0.2935 0.1553 0.046 Uiso 1 1 calc R . .
C4 C 0.5643(5) 0.2842(3) 0.2615(2) 0.0356(10) Uani 1 1 d . . .
C5 C 0.5468(5) 0.1746(3) 0.2429(2) 0.0410(11) Uani 1 1 d . . .
H5 H 0.5085 0.1349 0.1943 0.049 Uiso 1 1 calc R . .
C6 C 0.5862(5) 0.1269(3) 0.2963(2) 0.0416(11) Uani 1 1 d . . .
C7 C 0.5044(6) -0.0432(3) 0.2133(2) 0.0566(13) Uani 1 1 d . . .
H7A H 0.3770 -0.0436 0.2048 0.085 Uiso 1 1 calc R . .
H7B H 0.5128 -0.1130 0.2110 0.085 Uiso 1 1 calc R . .
H7C H 0.5759 -0.0176 0.1756 0.085 Uiso 1 1 calc R . .
C8 C 0.6427(6) 0.1883(3) 0.3701(2) 0.0443(11) Uani 1 1 d . . .
C9 C 0.7239(6) 0.1877(3) 0.4951(2) 0.0687(15) Uani 1 1 d . . .
H9A H 0.8347 0.2433 0.4998 0.103 Uiso 1 1 calc R . .
H9B H 0.7431 0.1401 0.5233 0.103 Uiso 1 1 calc R . .
H9C H 0.6229 0.2164 0.5139 0.103 Uiso 1 1 calc R . .
C10 C 0.6561(5) 0.2932(3) 0.3886(2) 0.0433(11) Uani 1 1 d . . .
H10 H 0.6917 0.3320 0.4376 0.052 Uiso 1 1 calc R . .
C11 C 0.6168(5) 0.3442(3) 0.3343(2) 0.0347(10) Uani 1 1 d . . .
C12 C 0.6315(5) 0.4561(3) 0.3523(2) 0.0336(10) Uani 1 1 d . . .
C13 C 0.6901(5) 0.5228(3) 0.4240(2) 0.0438(11) Uani 1 1 d . . .
H13 H 0.7226 0.4946 0.4617 0.053 Uiso 1 1 calc R . .
C14 C 0.7008(6) 0.6276(3) 0.4403(2) 0.0424(11) Uani 1 1 d . . .
C15 C 0.8087(6) 0.6572(3) 0.5677(2) 0.0665(15) Uani 1 1 d . . .
H15A H 0.7079 0.6021 0.5753 0.100 Uiso 1 1 calc R . .
H15B H 0.8381 0.7129 0.6127 0.100 Uiso 1 1 calc R . .
H15C H 0.9155 0.6304 0.5555 0.100 Uiso 1 1 calc R . .
C16 C 0.6518(5) 0.6717(3) 0.3837(2) 0.0425(11) Uani 1 1 d . . .
C17 C 0.6162(6) 0.8262(3) 0.3530(2) 0.0561(13) Uani 1 1 d . . .
H17A H 0.6854 0.8134 0.3095 0.084 Uiso 1 1 calc R . .
H17B H 0.6421 0.9002 0.3750 0.084 Uiso 1 1 calc R . .
H17C H 0.4859 0.7987 0.3388 0.084 Uiso 1 1 calc R . .
C18 C 0.5948(5) 0.6093(3) 0.3140(2) 0.0383(11) Uani 1 1 d . . .
H18 H 0.5622 0.6389 0.2771 0.046 Uiso 1 1 calc R . .
C19 C 0.5834(5) 0.5003(3) 0.2956(2) 0.0331(10) Uani 1 1 d . . .
C20 C -0.1713(5) 0.6862(3) 0.0585(2) 0.0291(9) Uani 1 1 d . . .
C21 C -0.1245(5) 0.8016(2) 0.0971(2) 0.0261(9) Uani 1 1 d . . .
C22 C -0.1714(5) 0.8656(3) 0.0587(2) 0.0309(10) Uani 1 1 d . . .
H22 H -0.2319 0.8371 0.0112 0.037 Uiso 1 1 calc R . .
C23 C -0.1295(5) 0.9762(3) 0.0899(2) 0.0282(9) Uani 1 1 d . . .
C24 C -0.1844(5) 1.0402(3) 0.0490(2) 0.0352(10) Uani 1 1 d . . .
H24 H -0.2430 1.0105 0.0013 0.042 Uiso 1 1 calc R . .
C25 C -0.1518(5) 1.1454(3) 0.0791(2) 0.0341(10) Uani 1 1 d . . .
C26 C -0.3220(6) 1.1719(3) -0.0204(2) 0.0643(15) Uani 1 1 d . . .
H26A H -0.2487 1.1515 -0.0613 0.096 Uiso 1 1 calc R . .
H26B H -0.3795 1.2238 -0.0298 0.096 Uiso 1 1 calc R . .
H26C H -0.4162 1.1118 -0.0158 0.096 Uiso 1 1 calc R . .
C27 C -0.0538(5) 1.1904(3) 0.1496(2) 0.0332(10) Uani 1 1 d . . .
C28 C 0.0481(5) 1.3477(3) 0.2466(2) 0.0497(12) Uani 1 1 d . . .
H28A H -0.0341 1.3179 0.2800 0.075 Uiso 1 1 calc R . .
H28B H 0.0550 1.4210 0.2560 0.075 Uiso 1 1 calc R . .
H28C H 0.1695 1.3384 0.2549 0.075 Uiso 1 1 calc R . .
C29 C -0.0014(5) 1.1300(3) 0.1901(2) 0.0333(10) Uani 1 1 d . . .
H29 H 0.0614 1.1613 0.2370 0.040 Uiso 1 1 calc R . .
C30 C -0.0418(5) 1.0191(3) 0.1615(2) 0.0290(9) Uani 1 1 d . . .
C31 C -0.0025(5) 0.9506(3) 0.2049(2) 0.0270(9) Uani 1 1 d . . .
C32 C -0.0382(5) 0.8415(3) 0.1707(2) 0.0285(9) Uani 1 1 d . . .
C33 C 0.0057(5) 0.7761(3) 0.2135(2) 0.0302(9) Uani 1 1 d . . .
H33 H -0.0119 0.7051 0.1911 0.036 Uiso 1 1 calc R . .
C34 C 0.0725(5) 0.8138(3) 0.2859(2) 0.0317(10) Uani 1 1 d . . .
C35 C 0.0974(5) 0.6479(3) 0.2987(2) 0.0485(12) Uani 1 1 d . . .
H35A H -0.0311 0.6134 0.2845 0.073 Uiso 1 1 calc R . .
H35B H 0.1429 0.6174 0.3344 0.073 Uiso 1 1 calc R . .
H35C H 0.1677 0.6399 0.2553 0.073 Uiso 1 1 calc R . .
C36 C 0.1003(5) 0.9222(3) 0.3207(2) 0.0346(10) Uani 1 1 d . . .
C37 C 0.1773(6) 1.0569(3) 0.4335(2) 0.0657(15) Uani 1 1 d . . .
H37A H 0.2671 1.1018 0.4110 0.099 Uiso 1 1 calc R . .
H37B H 0.2177 1.0671 0.4849 0.099 Uiso 1 1 calc R . .
H37C H 0.0597 1.0734 0.4310 0.099 Uiso 1 1 calc R . .
C38 C 0.0639(5) 0.9873(3) 0.2806(2) 0.0345(10) Uani 1 1 d . . .
H38 H 0.0834 1.0582 0.3038 0.041 Uiso 1 1 calc R . .
Co1 Co 0.0000 0.5000 0.0000 0.02648(19) Uani 1 2 d S . .
Co2 Co 0.5000 0.5000 0.0000 0.0272(2) Uani 1 2 d S . .
O1 O 0.5613(3) 0.46430(19) 0.09990(13) 0.0375(7) Uani 1 1 d . . .
O2 O 0.3516(4) 0.5248(2) 0.16909(14) 0.0523(8) Uani 1 1 d . . .
O3 O 0.6688(4) 0.7759(2) 0.40622(16) 0.0550(8) Uani 1 1 d . . .
O4 O 0.7563(4) 0.6959(2) 0.50794(16) 0.0601(9) Uani 1 1 d . . .
O5 O 0.6807(4) 0.1330(2) 0.41826(16) 0.0577(9) Uani 1 1 d . . .
O6 O 0.5743(4) 0.0228(2) 0.28488(16) 0.0546(9) Uani 1 1 d . . .
O7 O -0.0434(3) 0.64109(16) 0.05276(14) 0.0354(7) Uani 1 1 d . . .
O8 O 0.1162(4) 0.75644(18) 0.33148(14) 0.0444(8) Uani 1 1 d . . .
O9 O 0.1586(4) 0.95071(18) 0.39436(15) 0.0507(8) Uani 1 1 d . . .
O10 O -0.0199(4) 1.29695(17) 0.17169(15) 0.0451(8) Uani 1 1 d . . .
O11 O -0.2067(4) 1.21391(18) 0.04662(15) 0.0503(8) Uani 1 1 d . . .
O12 O -0.3377(3) 0.64609(17) 0.03440(15) 0.0434(8) Uani 1 1 d . . .
O13 O 0.2755(3) 0.56357(16) 0.04943(12) 0.0290(6) Uani 1 1 d . . .
H13A H 0.4055 0.5951 0.0543 0.035 Uiso 1 1 d R . .
H13B H 0.2542 0.5629 0.1004 0.035 Uiso 1 1 d R . .
O14 O -0.0827(3) 0.44919(16) 0.09463(12) 0.0359(7) Uani 1 1 d . . .
H14A H -0.2079 0.4520 0.1037 0.043 Uiso 1 1 d R . .
H14B H -0.0636 0.3849 0.0995 0.043 Uiso 1 1 d R . .
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'
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
O1 C1 O2 124.6(4) . . ?
O1 C1 C2 118.4(4) . . ?
O2 C1 C2 117.0(4) . . ?
C3 C2 C19 121.0(4) . . ?
C3 C2 C1 117.1(4) . . ?
C19 C2 C1 122.0(3) . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C11 C4 C5 120.5(4) . . ?
C11 C4 C3 119.9(4) . . ?
C5 C4 C3 119.6(4) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
O6 C6 C5 125.5(4) . . ?
O6 C6 C8 115.5(4) . . ?
C5 C6 C8 119.0(4) . . ?
O6 C7 H7A 109.5 . . ?
O6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 O5 125.3(4) . . ?
C10 C8 C6 120.7(4) . . ?
O5 C8 C6 114.0(4) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 121.2(4) . . ?
C8 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C4 C11 C10 118.1(4) . . ?
C4 C11 C12 119.6(3) . . ?
C10 C11 C12 122.4(4) . . ?
C13 C12 C19 118.2(4) . . ?
C13 C12 C11 123.0(3) . . ?
C19 C12 C11 118.8(4) . . ?
C14 C13 C12 122.4(4) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
O4 C14 C13 125.3(4) . . ?
O4 C14 C16 115.2(4) . . ?
C13 C14 C16 119.5(4) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C18 126.3(4) . . ?
O3 C16 C14 114.2(4) . . ?
C18 C16 C14 119.5(4) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 122.1(4) . . ?
C16 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C12 C19 C2 119.6(4) . . ?
C12 C19 C18 118.4(4) . . ?
C2 C19 C18 121.9(3) . . ?
O7 C20 O12 126.8(3) . . ?
O7 C20 C21 117.9(3) . . ?
O12 C20 C21 115.3(3) . . ?
C22 C21 C32 121.2(3) . . ?
C22 C21 C20 117.0(3) . . ?
C32 C21 C20 121.8(3) . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C30 C23 C24 120.7(3) . . ?
C30 C23 C22 119.7(3) . . ?
C24 C23 C22 119.5(3) . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O11 C25 C24 125.5(4) . . ?
O11 C25 C27 115.2(3) . . ?
C24 C25 C27 119.4(3) . . ?
O11 C26 H26A 109.5 . . ?
O11 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O11 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 O10 125.0(3) . . ?
C29 C27 C25 121.1(3) . . ?
O10 C27 C25 113.9(3) . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C30 120.6(3) . . ?
C27 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C23 C30 C29 117.7(3) . . ?
C23 C30 C31 119.6(3) . . ?
C29 C30 C31 122.7(3) . . ?
C38 C31 C32 118.5(3) . . ?
C38 C31 C30 122.5(3) . . ?
C32 C31 C30 119.0(3) . . ?
C33 C32 C21 122.6(3) . . ?
C33 C32 C31 118.1(3) . . ?
C21 C32 C31 119.2(3) . . ?
C34 C33 C32 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 O8 126.0(3) . . ?
C33 C34 C36 119.5(3) . . ?
O8 C34 C36 114.5(3) . . ?
O8 C35 H35A 109.5 . . ?
O8 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O8 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O9 C36 C38 125.5(3) . . ?
O9 C36 C34 114.7(3) . . ?
C38 C36 C34 119.8(4) . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C31 121.9(3) . . ?
C36 C38 H38 119.0 . . ?
C31 C38 H38 119.0 . . ?
O7 Co1 O7 180.00(14) . 2_565 ?
O7 Co1 O14 92.17(10) . 2_565 ?
O7 Co1 O14 87.83(9) 2_565 2_565 ?
O7 Co1 O14 87.83(10) . . ?
O7 Co1 O14 92.17(9) 2_565 . ?
O14 Co1 O14 180.0 2_565 . ?
O7 Co1 O13 94.54(9) . 2_565 ?
O7 Co1 O13 85.46(9) 2_565 2_565 ?
O14 Co1 O13 90.28(8) 2_565 2_565 ?
O14 Co1 O13 89.72(8) . 2_565 ?
O7 Co1 O13 85.46(9) . . ?
O7 Co1 O13 94.54(9) 2_565 . ?
O14 Co1 O13 89.72(8) 2_565 . ?
O14 Co1 O13 90.28(8) . . ?
O13 Co1 O13 180.00(11) 2_565 . ?
O12 Co2 O12 180.00(16) 1_655 2_565 ?
O12 Co2 O1 87.83(10) 1_655 2_665 ?
O12 Co2 O1 92.17(10) 2_565 2_665 ?
O12 Co2 O1 92.17(10) 1_655 . ?
O12 Co2 O1 87.83(10) 2_565 . ?
O1 Co2 O1 180.00(12) 2_665 . ?
O12 Co2 O13 86.54(9) 1_655 . ?
O12 Co2 O13 93.46(9) 2_565 . ?
O1 Co2 O13 89.19(9) 2_665 . ?
O1 Co2 O13 90.81(9) . . ?
O12 Co2 O13 93.46(9) 1_655 2_665 ?
O12 Co2 O13 86.54(9) 2_565 2_665 ?
O1 Co2 O13 90.81(9) 2_665 2_665 ?
O1 Co2 O13 89.19(9) . 2_665 ?
O13 Co2 O13 180.00(11) . 2_665 ?
O12 Co2 H13A 62.0 1_655 . ?
O12 Co2 H13A 118.0 2_565 . ?
O1 Co2 H13A 93.3 2_665 . ?
O1 Co2 H13A 86.7 . . ?
O13 Co2 H13A 25.1 . . ?
O13 Co2 H13A 154.9 2_665 . ?
C1 O1 Co2 127.3(3) . . ?
C16 O3 C17 117.9(3) . . ?
C14 O4 C15 118.4(3) . . ?
C8 O5 C9 117.3(3) . . ?
C6 O6 C7 117.5(3) . . ?
C20 O7 Co1 138.5(2) . . ?
C34 O8 C35 116.9(3) . . ?
C36 O9 C37 117.3(3) . . ?
C27 O10 C28 118.0(3) . . ?
C25 O11 C26 117.6(3) . . ?
C20 O12 Co2 135.4(2) . 1_455 ?
Co1 O13 Co2 120.16(10) . . ?
Co1 O13 H13A 159.8 . . ?
Co2 O13 H13A 50.6 . . ?
Co1 O13 H13B 100.1 . . ?
Co2 O13 H13B 117.5 . . ?
H13A O13 H13B 100.0 . . ?
Co1 O14 H14A 111.0 . . ?
Co1 O14 H14B 119.1 . . ?
H14A O14 H14B 110.6 . . ?
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
C1 O1 1.241(4) . ?
C1 O2 1.259(4) . ?
C1 C2 1.512(5) . ?
C2 C3 1.356(5) . ?
C2 C19 1.421(5) . ?
C3 C4 1.429(5) . ?
C3 H3 0.9300 . ?
C4 C11 1.388(5) . ?
C4 C5 1.421(5) . ?
C5 C6 1.372(5) . ?
C5 H5 0.9300 . ?
C6 O6 1.362(4) . ?
C6 C8 1.414(5) . ?
C7 O6 1.416(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C10 1.364(5) . ?
C8 O5 1.366(4) . ?
C9 O5 1.426(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.417(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.455(5) . ?
C12 C13 1.407(5) . ?
C12 C19 1.413(5) . ?
C13 C14 1.366(5) . ?
C13 H13 0.9300 . ?
C14 O4 1.353(4) . ?
C14 C16 1.414(5) . ?
C15 O4 1.425(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O3 1.351(4) . ?
C16 C18 1.357(5) . ?
C17 O3 1.431(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.422(5) . ?
C18 H18 0.9300 . ?
C20 O7 1.247(4) . ?
C20 O12 1.255(4) . ?
C20 C21 1.510(4) . ?
C21 C22 1.355(4) . ?
C21 C32 1.419(4) . ?
C22 C23 1.428(4) . ?
C22 H22 0.9300 . ?
C23 C30 1.394(4) . ?
C23 C24 1.412(4) . ?
C24 C25 1.364(4) . ?
C24 H24 0.9300 . ?
C25 O11 1.363(4) . ?
C25 C27 1.407(5) . ?
C26 O11 1.414(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.358(4) . ?
C27 O10 1.366(4) . ?
C28 O10 1.415(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.427(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.447(4) . ?
C31 C38 1.406(4) . ?
C31 C32 1.423(4) . ?
C32 C33 1.418(4) . ?
C33 C34 1.353(4) . ?
C33 H33 0.9300 . ?
C34 O8 1.367(4) . ?
C34 C36 1.421(5) . ?
C35 O8 1.425(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O9 1.356(4) . ?
C36 C38 1.360(4) . ?
C37 O9 1.422(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9300 . ?
Co1 O7 2.035(2) . ?
Co1 O7 2.035(2) 2_565 ?
Co1 O14 2.075(2) 2_565 ?
Co1 O14 2.075(2) . ?
Co1 O13 2.124(2) 2_565 ?
Co1 O13 2.124(2) . ?
Co2 O12 2.003(2) 1_655 ?
Co2 O12 2.003(2) 2_565 ?
Co2 O1 2.095(2) 2_665 ?
Co2 O1 2.095(2) . ?
Co2 O13 2.175(2) . ?
Co2 O13 2.175(2) 2_665 ?
Co2 H13A 1.7336 . ?
O12 Co2 2.003(2) 1_455 ?
O13 H13A 0.9521 . ?
O13 H13B 0.9573 . ?
O14 H14A 0.9571 . ?
O14 H14B 0.9462 . ?
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
O13 H13A O12 0.95 1.94 2.867(3) 164.2 1_655
O13 H13B O2 0.96 1.70 2.488(3) 136.6 .
O14 H14A O1 0.96 1.77 2.712(3) 166.5 1_455
O14 H14B O10 0.95 2.07 2.908(3) 146.7 1_545
O14 H14B O11 0.95 2.27 3.009(3) 134.0 1_545
