#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:29:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014346.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_7014346
loop_
_publ_author_name
'Zhao, Xiao-Qing'
'Cui, Ping'
'Zhao, Bin'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 Investigation on structures, luminescent and magnetic properties of
 Ln(III)-M (M = Fe(II)(HS), Co(II)) coordination polymers.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              805
_journal_page_last               819
_journal_paper_doi               10.1039/c0dt00516a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C21 H40 Co2 Gd N3 O31'
_chemical_formula_weight         1105.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8952(18)
_cell_length_b                   24.379(5)
_cell_length_c                   18.159(5)
_cell_measurement_reflns_used    7847
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9083
_cell_measurement_theta_min      1.6705
_cell_volume                     3701.8(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27848
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_T_max  0.6654
_exptl_absorpt_correction_T_min  0.6353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.685
_refine_diff_density_min         -2.374
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0670
_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)+(0.0192P)²+60.7321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                6027
_reflns_number_total             6518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00516A.TXT
_cod_data_source_block           19
_cod_original_cell_volume        3701.8(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7014346
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Gd1 Gd 0.55007(5) 0.813062(16) 0.08242(2) 0.01500(13) Uani 1 1 d . . .
Co1 Co 1.00739(15) 0.67036(6) 0.02204(8) 0.0360(4) Uani 1 1 d . . .
Co2 Co -0.06652(14) 0.90864(5) -0.07077(7) 0.0199(3) Uani 1 1 d . . .
C1 C 0.6801(10) 0.7272(3) -0.0248(5) 0.0201(18) Uani 1 1 d . . .
C2 C 0.5276(10) 0.7474(3) -0.0859(5) 0.0165(17) Uani 1 1 d . . .
C3 C 0.4697(10) 0.7260(4) -0.1610(5) 0.0226(19) Uani 1 1 d . . .
H3 H 0.5238 0.6982 -0.1768 0.027 Uiso 1 1 d R . .
C4 C 0.3276(10) 0.7475(3) -0.2120(5) 0.0187(18) Uani 1 1 d . . .
C5 C 0.2498(10) 0.7897(4) -0.1867(5) 0.0213(18) Uani 1 1 d . . .
H5 H 0.1555 0.8049 -0.2202 0.026 Uiso 1 1 d R . .
C6 C 0.3177(10) 0.8076(3) -0.1105(4) 0.0159(17) Uani 1 1 d . . .
C7 C 0.2406(10) 0.8504(3) -0.0750(5) 0.0169(17) Uani 1 1 d . . .
C8 C 0.7229(10) 0.9196(3) 0.0311(5) 0.0172(17) Uani 1 1 d . . .
C9 C 0.6437(9) 0.9483(3) 0.0811(4) 0.0155(17) Uani 1 1 d . . .
C10 C 0.6371(10) 1.0042(3) 0.0883(5) 0.0168(17) Uani 1 1 d . . .
H10 H 0.6919 1.0272 0.0653 0.020 Uiso 1 1 d R . .
C11 C 0.5467(10) 1.0261(3) 0.1307(5) 0.0194(18) Uani 1 1 d . . .
C12 C 0.4744(11) 0.9900(4) 0.1679(5) 0.025(2) Uani 1 1 d . . .
H12 H 0.4155 1.0032 0.1978 0.029 Uiso 1 1 d R . .
C13 C 0.4920(10) 0.9349(3) 0.1593(5) 0.0160(17) Uani 1 1 d . . .
C14 C 0.4144(11) 0.8923(4) 0.1955(5) 0.026(2) Uani 1 1 d . . .
C15 C 0.8508(10) 0.7883(4) 0.2486(5) 0.0218(19) Uani 1 1 d . . .
C16 C 0.7486(10) 0.7376(3) 0.2418(5) 0.0165(17) Uani 1 1 d . . .
C17 C 0.7958(11) 0.6954(3) 0.2952(5) 0.0216(18) Uani 1 1 d . . .
H17 H 0.8943 0.6967 0.3354 0.026 Uiso 1 1 calc R . .
C18 C 0.6928(10) 0.6501(3) 0.2882(5) 0.0209(18) Uani 1 1 d . . .
C19 C 0.5488(10) 0.6509(3) 0.2242(5) 0.0203(18) Uani 1 1 d . . .
H19 H 0.4768 0.6220 0.2165 0.024 Uiso 1 1 d R . .
C20 C 0.5137(9) 0.6944(3) 0.1726(5) 0.0183(17) Uani 1 1 d . . .
C21 C 0.3624(11) 0.6984(3) 0.1027(5) 0.0223(19) Uani 1 1 d . . .
N1 N 0.4540(8) 0.7869(3) -0.0605(4) 0.0156(14) Uani 1 1 d . . .
N2 N 0.5701(8) 0.9131(3) 0.1149(4) 0.0162(14) Uani 1 1 d . . .
N3 N 0.6101(8) 0.7376(3) 0.1808(4) 0.0178(15) Uani 1 1 d . . .
O1 O 0.7621(7) 0.6916(2) -0.0430(3) 0.0272(14) Uani 1 1 d . . .
O2 O 0.7116(7) 0.7481(2) 0.0427(3) 0.0217(13) Uani 1 1 d . . .
O3 O 0.2586(7) 0.7286(2) -0.2855(3) 0.0253(14) Uani 1 1 d . . .
H3B H 0.3205 0.7079 -0.2964 0.038 Uiso 1 1 d R . .
O4 O 0.3094(7) 0.8595(2) -0.0029(3) 0.0180(12) Uani 1 1 d . . .
O5 O 0.1132(7) 0.8729(2) -0.1165(3) 0.0193(12) Uani 1 1 d . . .
O6 O 0.7948(7) 0.9467(2) -0.0052(3) 0.0214(13) Uani 1 1 d . . .
O7 O 0.7081(7) 0.8682(2) 0.0274(3) 0.0197(13) Uani 1 1 d . . .
O8 O 0.5334(7) 1.0806(2) 0.1335(4) 0.0264(14) Uani 1 1 d . . .
H8 H 0.4452 1.0884 0.1356 0.040 Uiso 1 1 d R . .
O9 O 0.3515(11) 0.9064(3) 0.2428(5) 0.056(2) Uani 1 1 d . . .
O10 O 0.4202(7) 0.8434(2) 0.1728(3) 0.0213(13) Uani 1 1 d . . .
O11 O 0.7989(7) 0.8218(2) 0.1907(3) 0.0225(13) Uani 1 1 d . . .
O12 O 0.9747(7) 0.7946(2) 0.3049(3) 0.0260(14) Uani 1 1 d . . .
O13 O 0.3514(7) 0.7404(2) 0.0606(3) 0.0224(13) Uani 1 1 d . . .
O14 O 0.2601(7) 0.6613(2) 0.0907(4) 0.0271(14) Uani 1 1 d . . .
O15 O 0.7277(7) 0.6094(2) 0.3388(4) 0.0264(14) Uani 1 1 d . . .
O16 O 1.0054(9) 0.7200(4) 0.1136(4) 0.062(3) Uani 1 1 d . . .
O17 O 0.9465(13) 0.6084(4) 0.0803(6) 0.086(3) Uani 1 1 d U . .
H17A H 0.8506 0.5986 0.0766 0.103 Uiso 1 1 d R . .
H17B H 1.0177 0.5826 0.0947 0.103 Uiso 1 1 d R . .
O18 O 1.0226(12) 0.6158(4) -0.0598(6) 0.073(3) Uani 1 1 d U . .
H18A H 0.9365 0.5975 -0.0852 0.088 Uiso 1 1 d R . .
H18B H 1.1049 0.6076 -0.0732 0.088 Uiso 1 1 d R . .
O19 O 1.0636(7) 0.7351(2) -0.0429(3) 0.0261(14) Uani 1 1 d . . .
O20 O -0.0504(9) 0.8356(3) -0.0117(5) 0.047(2) Uani 1 1 d . . .
O21 O 0.1296(9) 0.9361(4) 0.0281(5) 0.063(3) Uani 1 1 d . . .
O22 O -0.0557(9) 0.9843(3) -0.1204(4) 0.0398(18) Uani 1 1 d . . .
O23 O 0.0933(13) 0.5800(4) 0.2353(5) 0.078(3) Uani 1 1 d . . .
O24 O 0.1074(14) 0.9971(4) 0.2713(6) 0.082(3) Uani 1 1 d . . .
O25 O 0.571(2) 0.9925(7) 0.6388(9) 0.142(6) Uani 1 1 d . . .
O26 O 0.0180(16) 0.8951(7) 0.1752(11) 0.179(9) Uani 1 1 d . . .
O27 O 0.2871(18) 0.9688(10) 0.6610(10) 0.181(9) Uani 1 1 d . . .
O28 O 0.653(2) 0.5640(9) 0.0291(12) 0.204(10) Uani 1 1 d . . .
O29 O 0.141(3) 0.5134(12) 0.0143(12) 0.249(13) Uani 1 1 d . . .
O30 O 0.179(3) 0.6223(10) 0.8312(18) 0.121(14) Uani 0.50(3) 1 d P A 1
O30' O 0.430(8) 0.5995(13) 0.9075(16) 0.29(4) Uani 0.50(3) 1 d P A 2
O31 O 0.742(4) 0.5951(11) 0.8160(17) 0.082(15) Uani 0.37(4) 1 d P B 1
O31' O 0.879(6) 0.559(3) 0.792(2) 0.35(4) Uani 0.63(4) 1 d P B 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
_geom_angle_publ_flag
O7 Gd1 O2 75.5(2) . . ?
O7 Gd1 O11 77.6(2) . . ?
O2 Gd1 O11 80.1(2) . . ?
O7 Gd1 O10 126.51(19) . . ?
O2 Gd1 O10 151.01(19) . . ?
O11 Gd1 O10 86.4(2) . . ?
O7 Gd1 O13 146.72(19) . . ?
O2 Gd1 O13 87.0(2) . . ?
O11 Gd1 O13 127.50(19) . . ?
O10 Gd1 O13 81.06(19) . . ?
O7 Gd1 O4 89.29(19) . . ?
O2 Gd1 O4 126.61(18) . . ?
O11 Gd1 O4 146.48(19) . . ?
O10 Gd1 O4 76.80(19) . . ?
O13 Gd1 O4 78.70(19) . . ?
O7 Gd1 N3 134.5(2) . . ?
O2 Gd1 N3 74.1(2) . . ?
O11 Gd1 N3 64.5(2) . . ?
O10 Gd1 N3 77.0(2) . . ?
O13 Gd1 N3 63.0(2) . . ?
O4 Gd1 N3 136.2(2) . . ?
O7 Gd1 N2 63.0(2) . . ?
O2 Gd1 N2 135.2(2) . . ?
O11 Gd1 N2 75.5(2) . . ?
O10 Gd1 N2 63.6(2) . . ?
O13 Gd1 N2 137.4(2) . . ?
O4 Gd1 N2 71.0(2) . . ?
N3 Gd1 N2 124.7(2) . . ?
O7 Gd1 N1 75.7(2) . . ?
O2 Gd1 N1 63.5(2) . . ?
O11 Gd1 N1 139.0(2) . . ?
O10 Gd1 N1 134.6(2) . . ?
O13 Gd1 N1 71.1(2) . . ?
O4 Gd1 N1 63.23(19) . . ?
N3 Gd1 N1 117.8(2) . . ?
N2 Gd1 N1 117.4(2) . . ?
O17 Co1 O18 89.4(5) . . ?
O17 Co1 O16 86.5(5) . . ?
O18 Co1 O16 174.1(4) . . ?
O17 Co1 O19 177.9(4) . . ?
O18 Co1 O19 89.6(3) . . ?
O16 Co1 O19 94.6(3) . . ?
O17 Co1 O1 93.7(4) . . ?
O18 Co1 O1 93.7(3) . . ?
O16 Co1 O1 90.9(3) . . ?
O19 Co1 O1 84.5(2) . . ?
O17 Co1 O14 91.9(3) . 1_655 ?
O18 Co1 O14 92.2(3) . 1_655 ?
O16 Co1 O14 83.6(3) . 1_655 ?
O19 Co1 O14 90.0(2) . 1_655 ?
O1 Co1 O14 171.9(2) . 1_655 ?
O15 Co2 O20 96.7(3) 4_475 . ?
O15 Co2 O22 90.2(3) 4_475 . ?
O20 Co2 O22 173.1(3) . . ?
O15 Co2 O21 172.1(3) 4_475 . ?
O20 Co2 O21 86.7(4) . . ?
O22 Co2 O21 86.6(4) . . ?
O15 Co2 O6 90.7(2) 4_475 1_455 ?
O20 Co2 O6 92.0(2) . 1_455 ?
O22 Co2 O6 88.7(2) . 1_455 ?
O21 Co2 O6 82.0(3) . 1_455 ?
O15 Co2 O5 100.2(2) 4_475 . ?
O20 Co2 O5 85.7(2) . . ?
O22 Co2 O5 92.3(2) . . ?
O21 Co2 O5 87.2(2) . . ?
O6 Co2 O5 169.0(2) 1_455 . ?
O1 C1 O2 125.3(8) . . ?
O1 C1 C2 119.5(7) . . ?
O2 C1 C2 115.1(7) . . ?
N1 C2 C3 123.5(8) . . ?
N1 C2 C1 114.0(7) . . ?
C3 C2 C1 122.5(7) . . ?
C2 C3 C4 117.5(8) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.1 . . ?
O3 C4 C3 122.4(7) . . ?
O3 C4 C5 117.9(7) . . ?
C3 C4 C5 119.8(8) . . ?
C6 C5 C4 117.8(8) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.0 . . ?
N1 C6 C5 123.0(7) . . ?
N1 C6 C7 114.1(7) . . ?
C5 C6 C7 122.8(7) . . ?
O5 C7 O4 124.5(7) . . ?
O5 C7 C6 119.7(7) . . ?
O4 C7 C6 115.8(7) . . ?
O6 C8 O7 124.1(7) . . ?
O6 C8 C9 120.1(7) . . ?
O7 C8 C9 115.8(7) . . ?
N2 C9 C10 123.0(7) . . ?
N2 C9 C8 112.4(7) . . ?
C10 C9 C8 124.5(7) . . ?
C9 C10 C11 118.9(7) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.4 . . ?
O8 C11 C12 123.1(8) . . ?
O8 C11 C10 118.5(7) . . ?
C12 C11 C10 118.4(7) . . ?
C13 C12 C11 118.3(8) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.8 . . ?
N2 C13 C12 124.1(7) . . ?
N2 C13 C14 113.3(7) . . ?
C12 C13 C14 122.5(7) . . ?
O9 C14 O10 125.0(8) . . ?
O9 C14 C13 119.7(8) . . ?
O10 C14 C13 115.3(7) . . ?
O12 C15 O11 124.8(8) . . ?
O12 C15 C16 120.8(8) . . ?
O11 C15 C16 114.4(7) . . ?
N3 C16 C17 123.5(7) . . ?
N3 C16 C15 115.0(7) . . ?
C17 C16 C15 121.4(8) . . ?
C16 C17 C18 119.2(8) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
O15 C18 C19 121.3(8) . . ?
O15 C18 C17 122.4(8) . . ?
C19 C18 C17 116.3(7) . . ?
C20 C19 C18 120.2(8) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 120.1 . . ?
N3 C20 C19 122.9(8) . . ?
N3 C20 C21 113.5(7) . . ?
C19 C20 C21 123.5(8) . . ?
O14 C21 O13 125.5(8) . . ?
O14 C21 C20 119.3(7) . . ?
O13 C21 C20 115.1(8) . . ?
C2 N1 C6 118.4(7) . . ?
C2 N1 Gd1 120.3(5) . . ?
C6 N1 Gd1 120.8(5) . . ?
C13 N2 C9 117.0(7) . . ?
C13 N2 Gd1 121.2(5) . . ?
C9 N2 Gd1 121.3(5) . . ?
C20 N3 C16 117.7(7) . . ?
C20 N3 Gd1 122.0(5) . . ?
C16 N3 Gd1 120.1(5) . . ?
C1 O1 Co1 126.5(6) . . ?
C1 O2 Gd1 126.6(5) . . ?
C4 O3 H3B 109.5 . . ?
C7 O4 Gd1 125.8(5) . . ?
C7 O5 Co2 124.5(5) . . ?
C8 O6 Co2 123.0(5) . 1_655 ?
C8 O7 Gd1 127.0(5) . . ?
C11 O8 H8 109.4 . . ?
C14 O10 Gd1 126.1(5) . . ?
C15 O11 Gd1 125.6(5) . . ?
C21 O13 Gd1 126.1(6) . . ?
C21 O14 Co1 125.2(6) . 1_455 ?
C18 O15 Co2 131.0(5) . 4_676 ?
Co1 O17 H17A 126.7 . . ?
Co1 O17 H17B 113.7 . . ?
H17A O17 H17B 114.9 . . ?
Co1 O18 H18A 117.2 . . ?
Co1 O18 H18B 128.8 . . ?
H18A O18 H18B 114.0 . . ?
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
Gd1 O7 2.395(5) . ?
Gd1 O2 2.409(6) . ?
Gd1 O11 2.418(6) . ?
Gd1 O10 2.422(5) . ?
Gd1 O13 2.437(6) . ?
Gd1 O4 2.450(5) . ?
Gd1 N3 2.492(6) . ?
Gd1 N2 2.502(6) . ?
Gd1 N1 2.521(7) . ?
Co1 O17 2.021(9) . ?
Co1 O18 2.033(9) . ?
Co1 O16 2.062(7) . ?
Co1 O19 2.129(6) . ?
Co1 O1 2.160(6) . ?
Co1 O14 2.178(6) 1_655 ?
Co2 O15 2.047(6) 4_475 ?
Co2 O20 2.059(7) . ?
Co2 O22 2.069(7) . ?
Co2 O21 2.139(7) . ?
Co2 O6 2.192(6) 1_455 ?
Co2 O5 2.215(6) . ?
C1 O1 1.248(10) . ?
C1 O2 1.268(10) . ?
C1 C2 1.512(12) . ?
C2 N1 1.332(10) . ?
C2 C3 1.386(12) . ?
C3 C4 1.391(12) . ?
C3 H3 0.9301 . ?
C4 O3 1.346(10) . ?
C4 C5 1.402(12) . ?
C5 C6 1.378(11) . ?
C5 H5 0.9300 . ?
C6 N1 1.341(10) . ?
C6 C7 1.508(11) . ?
C7 O5 1.254(10) . ?
C7 O4 1.261(9) . ?
C8 O6 1.253(10) . ?
C8 O7 1.259(9) . ?
C8 C9 1.498(11) . ?
C9 N2 1.347(10) . ?
C9 C10 1.374(11) . ?
C10 C11 1.394(11) . ?
C10 H10 0.9300 . ?
C11 O8 1.337(10) . ?
C11 C12 1.393(12) . ?
C12 C13 1.369(12) . ?
C12 H12 0.9299 . ?
C13 N2 1.340(10) . ?
C13 C14 1.516(11) . ?
C14 O9 1.224(11) . ?
C14 O10 1.269(10) . ?
C15 O12 1.231(10) . ?
C15 O11 1.286(10) . ?
C15 C16 1.514(11) . ?
C16 N3 1.346(10) . ?
C16 C17 1.378(11) . ?
C17 C18 1.414(12) . ?
C17 H17 0.9300 . ?
C18 O15 1.314(10) . ?
C18 C19 1.406(12) . ?
C19 C20 1.380(11) . ?
C19 H19 0.9301 . ?
C20 N3 1.334(10) . ?
C20 C21 1.506(12) . ?
C21 O14 1.247(10) . ?
C21 O13 1.263(10) . ?
O3 H3B 0.8200 . ?
O6 Co2 2.192(6) 1_655 ?
O8 H8 0.8200 . ?
O14 Co1 2.178(6) 1_455 ?
O15 Co2 2.047(6) 4_676 ?
O17 H17A 0.8663 . ?
O17 H17B 0.8676 . ?
O18 H18A 0.8697 . ?
O18 H18B 0.8699 . ?
