#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:01:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502020.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_4502020
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jin-Song'
'Huang, Liang-Fang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, Characterizations, and Properties of Six Metal−Organic
 Complexes Based on Flexible Ligand 5-(4-Pyridyl)-methoxyl Isophthalic
 Acid
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4176
_journal_paper_doi               10.1021/cg100870v
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C48 H40 Co2 N6 O12, 2(H2 O)'
_chemical_formula_sum            'C48 H44 Co2 N6 O14'
_chemical_formula_weight         1046.75
_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                99.365(2)
_cell_angle_beta                 90.751(3)
_cell_angle_gamma                102.923(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0539(13)
_cell_length_b                   13.3653(17)
_cell_length_c                   18.131(2)
_cell_measurement_reflns_used    7920
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.114
_cell_measurement_theta_min      2.424
_cell_volume                     2339.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12680
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_correction_T_min  0.8104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         8958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0583
_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)+(0.0400P)²+0.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                5924
_reflns_number_total             8958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100870v_si_002.cif
_cod_data_source_block           6
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4502020
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
C1 C 0.0966(3) 0.3102(3) 0.14708(17) 0.0241(7) Uani 1 1 d .
C2 C 0.1988(3) 0.2596(2) 0.10411(16) 0.0220(6) Uani 1 1 d .
C3 C 0.3383(3) 0.2954(2) 0.12584(16) 0.0216(6) Uani 1 1 d .
H3 H 0.3673 0.3510 0.1649 0.026 Uiso 1 1 calc R
C4 C 0.4309(3) 0.2472(2) 0.08867(17) 0.0236(6) Uani 1 1 d .
C5 C 0.3922(3) 0.1628(2) 0.03089(16) 0.0220(6) Uani 1 1 d .
H5 H 0.4563 0.1317 0.0056 0.026 Uiso 1 1 calc R
C6 C 0.2509(3) 0.1267(3) 0.01245(18) 0.0275(7) Uani 1 1 d .
C7 C 0.1551(3) 0.1736(2) 0.04906(16) 0.0225(6) Uani 1 1 d .
H7 H 0.0624 0.1474 0.0367 0.027 Uiso 1 1 calc R
C8 C 0.5765(3) 0.2828(2) 0.11855(18) 0.0258(7) Uani 1 1 d .
C9 C 0.2847(3) 0.0063(2) -0.09684(18) 0.0272(7) Uani 1 1 d .
H9A H 0.2389 -0.0612 -0.1246 0.033 Uiso 1 1 calc R
H9B H 0.3686 -0.0010 -0.0735 0.033 Uiso 1 1 calc R
C10 C 0.3183(3) 0.0832(3) -0.14986(17) 0.0270(7) Uani 1 1 d .
C11 C 0.2243(4) 0.1357(3) -0.1699(2) 0.0368(9) Uani 1 1 d .
H11 H 0.1385 0.1250 -0.1499 0.044 Uiso 1 1 calc R
C12 C 0.2565(3) 0.2034(3) -0.2191(2) 0.0347(8) Uani 1 1 d .
H12 H 0.1922 0.2398 -0.2303 0.042 Uiso 1 1 calc R
C13 C 0.4662(4) 0.1690(3) -0.2323(2) 0.0399(9) Uani 1 1 d .
H13 H 0.5509 0.1798 -0.2536 0.048 Uiso 1 1 calc R
C14 C 0.4420(4) 0.1014(3) -0.1827(2) 0.0390(9) Uani 1 1 d .
H14 H 0.5090 0.0676 -0.1711 0.047 Uiso 1 1 calc R
C15 C 0.3875(3) 1.7251(3) 0.38385(19) 0.0320(8) Uani 1 1 d .
C16 C 0.2588(3) 1.7572(3) 0.41175(18) 0.0290(7) Uani 1 1 d .
C17 C 0.1370(3) 1.7104(3) 0.37641(18) 0.0293(7) Uani 1 1 d .
H17 H 0.1310 1.6548 0.3373 0.035 Uiso 1 1 calc R
C18 C 0.0188(3) 1.7446(2) 0.39805(16) 0.0223(6) Uani 1 1 d .
C19 C 0.0315(3) 1.8288(2) 0.45507(17) 0.0252(7) Uani 1 1 d .
H19 H -0.0455 1.8535 0.4689 0.030 Uiso 1 1 calc R
C20 C 0.1558(3) 1.8771(2) 0.49210(18) 0.0269(7) Uani 1 1 d .
C21 C 0.2709(3) 1.8404(3) 0.47057(18) 0.0271(7) Uani 1 1 d .
H21 H 0.3554 1.8713 0.4953 0.033 Uiso 1 1 calc R
C22 C -0.1175(3) 1.6940(3) 0.35669(18) 0.0274(7) Uani 1 1 d .
C23 C 0.2645(3) 1.9955(2) 0.59774(18) 0.0270(7) Uani 1 1 d .
H23A H 0.2627 2.0641 0.6247 0.032 Uiso 1 1 calc R
H23B H 0.3509 2.0005 0.5737 0.032 Uiso 1 1 calc R
C24 C 0.2536(3) 1.9191(3) 0.65302(17) 0.0275(7) Uani 1 1 d .
C25 C 0.1296(3) 1.8808(3) 0.6792(2) 0.0343(8) Uani 1 1 d .
H25 H 0.0530 1.9015 0.6637 0.041 Uiso 1 1 calc R
C26 C 0.1172(3) 1.8116(3) 0.72846(18) 0.0303(8) Uani 1 1 d .
H26 H 0.0308 1.7849 0.7443 0.036 Uiso 1 1 calc R
C27 C 0.3432(4) 1.8154(3) 0.7286(2) 0.0344(8) Uani 1 1 d .
H27 H 0.4181 1.7928 0.7444 0.041 Uiso 1 1 calc R
C28 C 0.3636(4) 1.8870(3) 0.6765(2) 0.0357(8) Uani 1 1 d .
H28 H 0.4497 1.9107 0.6593 0.043 Uiso 1 1 calc R
C29 C 0.4390(3) 1.4828(3) 0.40009(18) 0.0300(7) Uani 1 1 d .
H29 H 0.3589 1.5058 0.3959 0.036 Uiso 1 1 calc R
C30 C 0.6437(4) 1.4718(3) 0.3954(2) 0.0363(8) Uani 1 1 d .
H30 H 0.7369 1.4872 0.3880 0.044 Uiso 1 1 calc R
C31 C 0.5788(4) 1.3887(3) 0.4230(2) 0.0407(9) Uani 1 1 d .
H31 H 0.6161 1.3360 0.4362 0.049 Uiso 1 1 calc R
C32 C 0.3304(4) 1.3229(3) 0.44952(19) 0.0356(8) Uani 1 1 d .
H32A H 0.2522 1.3543 0.4561 0.043 Uiso 1 1 calc R
H32B H 0.3536 1.3050 0.4970 0.043 Uiso 1 1 calc R
C33 C 0.2930(4) 1.2246(3) 0.39084(19) 0.0327(8) Uani 1 1 d .
C34 C 0.2856(3) 1.1275(3) 0.40874(17) 0.0278(7) Uani 1 1 d .
H34 H 0.3051 1.1208 0.4578 0.033 Uiso 1 1 calc R
C35 C 0.2496(3) 1.0401(3) 0.35434(18) 0.0298(7) Uani 1 1 d .
H35 H 0.2413 0.9748 0.3678 0.036 Uiso 1 1 calc R
C36 C 0.2252(3) 1.0466(3) 0.27962(17) 0.0249(7) Uani 1 1 d .
C37 C 0.2339(3) 1.1455(3) 0.26294(18) 0.0288(7) Uani 1 1 d .
H37 H 0.2177 1.1525 0.2136 0.035 Uiso 1 1 calc R
C38 C 0.2660(4) 1.2344(3) 0.31738(19) 0.0350(8) Uani 1 1 d .
H38 H 0.2694 1.2997 0.3048 0.042 Uiso 1 1 calc R
C39 C 0.1889(3) 0.9522(2) 0.22236(17) 0.0265(7) Uani 1 1 d .
C40 C 0.1252(4) 0.8571(3) 0.23849(18) 0.0307(7) Uani 1 1 d .
H40 H 0.1022 0.8519 0.2875 0.037 Uiso 1 1 calc R
C41 C 0.0942(3) 0.7699(3) 0.18504(18) 0.0284(7) Uani 1 1 d .
H41 H 0.0512 0.7067 0.1984 0.034 Uiso 1 1 calc R
C42 C 0.1255(3) 0.7734(3) 0.11154(18) 0.0302(7) Uani 1 1 d .
C43 C 0.1877(4) 0.8677(3) 0.0939(2) 0.0413(9) Uani 1 1 d .
H43 H 0.2093 0.8721 0.0446 0.050 Uiso 1 1 calc R
C44 C 0.2189(4) 0.9555(3) 0.14682(18) 0.0325(8) Uani 1 1 d .
H44 H 0.2607 1.0186 0.1329 0.039 Uiso 1 1 calc R
C45 C 0.0973(4) 0.6754(3) 0.05243(19) 0.0377(9) Uani 1 1 d .
H45A H 0.0834 0.6941 0.0039 0.045 Uiso 1 1 calc R
H45B H 0.1767 0.6452 0.0506 0.045 Uiso 1 1 calc R
C46 C -0.0176(3) 0.5195(3) 0.10473(19) 0.0297(7) Uani 1 1 d .
H46 H 0.0627 0.5071 0.1235 0.036 Uiso 1 1 calc R
C47 C -0.1537(4) 0.5915(3) 0.05011(19) 0.0352(8) Uani 1 1 d .
H47 H -0.1878 0.6363 0.0248 0.042 Uiso 1 1 calc R
C48 C -0.2274(4) 0.5094(3) 0.0762(2) 0.0395(9) Uani 1 1 d .
H48 H -0.3221 0.4870 0.0714 0.047 Uiso 1 1 calc R
Co1 Co -0.18452(5) 0.33572(3) 0.17074(2) 0.02635(12) Uani 1 1 d .
Co2 Co 0.59324(5) 1.66377(3) 0.32642(2) 0.02807(12) Uani 1 1 d .
N1 N 0.3764(3) 0.2204(2) -0.25231(15) 0.0322(6) Uani 1 1 d .
N2 N -0.1398(3) 0.4632(2) 0.11190(15) 0.0337(7) Uani 1 1 d .
N3 N -0.0225(3) 0.5973(2) 0.06699(16) 0.0356(7) Uani 1 1 d .
N4 N 0.4447(3) 1.3971(2) 0.42776(15) 0.0337(7) Uani 1 1 d .
N5 N 0.5574(3) 1.5316(2) 0.37942(15) 0.0301(6) Uani 1 1 d .
N6 N 0.2250(3) 1.7807(2) 0.75483(14) 0.0270(6) Uani 1 1 d .
O1 O -0.0276(2) 0.27635(19) 0.12683(12) 0.0309(5) Uani 1 1 d .
O2 O 0.1430(2) 0.3842(2) 0.20016(13) 0.0395(6) Uani 1 1 d .
O3 O 0.6089(2) 0.35258(18) 0.17506(13) 0.0336(5) Uani 1 1 d .
O4 O 0.6652(2) 0.23840(18) 0.08775(13) 0.0337(5) Uani 1 1 d .
O5 O 0.1986(2) 0.03952(17) -0.04017(12) 0.0269(5) Uani 1 1 d .
O6 O 0.3801(2) 1.66038(19) 0.32446(14) 0.0372(6) Uani 1 1 d .
O7 O 0.4989(2) 1.76542(18) 0.41877(13) 0.0336(5) Uani 1 1 d .
O8 O -0.1203(2) 1.6231(2) 0.30089(14) 0.0404(6) Uani 1 1 d .
O9 O -0.2189(2) 1.7292(2) 0.37775(12) 0.0360(6) Uani 1 1 d .
O10 O 0.1573(2) 1.96332(17) 0.54333(12) 0.0277(5) Uani 1 1 d .
O11 O -0.0744(2) 0.43160(18) 0.26643(12) 0.0323(5) Uani 1 1 d .
H11B H 0.0078 0.4541 0.2558 0.039 Uiso 1 1 d R
H11C H -0.1109 0.4828 0.2801 0.039 Uiso 1 1 d R
O12 O 0.5930(3) 1.5621(2) 0.22592(13) 0.0405(6) Uani 1 1 d .
H12A H 0.6720 1.5500 0.2201 0.049 Uiso 1 1 d R
H12B H 0.5352 1.5053 0.2272 0.049 Uiso 1 1 d R
O13 O 0.3040(2) 0.5732(2) 0.17300(13) 0.0417(6) Uani 1 1 d .
H13D H 0.2546 0.5155 0.1802 0.050 Uiso 1 1 d R
H13A H 0.3260 0.6136 0.2148 0.050 Uiso 1 1 d R
O14 O 0.4955(5) 0.5992(4) 0.0744(3) 0.0329(11) Uani 0.47 1 d P
H14B H 0.4112 0.5833 0.0605 0.039 Uiso 0.47 1 d PR
H14C H 0.5067 0.6372 0.1174 0.039 Uiso 0.47 1 d PR
O15 O 0.0136(5) 0.4226(4) 0.4343(3) 0.0389(11) Uani 0.53 1 d P
H15D H 0.0363 0.4134 0.3892 0.047 Uiso 0.53 1 d PR
H15A H 0.0624 0.4795 0.4578 0.047 Uiso 0.53 1 d PR
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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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
O1 C1 O2 125.1(3) . .
O1 C1 C2 117.6(3) . .
O2 C1 C2 117.2(3) . .
C7 C2 C3 120.4(3) . .
C7 C2 C1 120.5(3) . .
C3 C2 C1 118.9(3) . .
C4 C3 C2 119.1(3) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 122.6(3) . .
C3 C4 C8 116.6(3) . .
C5 C4 C8 120.6(3) . .
C4 C5 C6 116.8(3) . .
C4 C5 H5 121.6 . .
C6 C5 H5 121.6 . .
O5 C6 C7 115.5(3) . .
O5 C6 C5 122.5(3) . .
C7 C6 C5 122.0(3) . .
C2 C7 C6 119.2(3) . .
C2 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
O3 C8 O4 120.4(3) . .
O3 C8 C4 120.5(3) . .
O4 C8 C4 119.0(3) . .
O3 C8 Co1 59.78(16) . 1_655
O4 C8 Co1 60.66(16) . 1_655
C4 C8 Co1 177.7(2) . 1_655
O5 C9 C10 111.1(2) . .
O5 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
O5 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C11 C10 C14 116.8(3) . .
C11 C10 C9 121.3(3) . .
C14 C10 C9 121.9(3) . .
C12 C11 C10 120.1(3) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
N1 C12 C11 123.5(3) . .
N1 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
N1 C13 C14 124.1(3) . .
N1 C13 H13 118.0 . .
C14 C13 H13 118.0 . .
C13 C14 C10 119.9(3) . .
C13 C14 H14 120.0 . .
C10 C14 H14 120.0 . .
O7 C15 O6 121.0(3) . .
O7 C15 C16 119.6(3) . .
O6 C15 C16 119.3(3) . .
C17 C16 C21 121.0(3) . .
C17 C16 C15 120.0(3) . .
C21 C16 C15 118.9(3) . .
C16 C17 C18 120.6(3) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C19 C18 C17 118.3(3) . .
C19 C18 C22 121.1(3) . .
C17 C18 C22 120.5(3) . .
C18 C19 C20 121.6(3) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
O10 C20 C19 116.1(3) . .
O10 C20 C21 124.7(3) . .
C19 C20 C21 118.9(3) . .
C20 C21 C16 119.5(3) . .
C20 C21 H21 120.2 . .
C16 C21 H21 120.2 . .
O9 C22 O8 124.3(3) . .
O9 C22 C18 117.6(3) . .
O8 C22 C18 118.0(3) . .
O10 C23 C24 111.1(3) . .
O10 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
O10 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C28 C24 C25 118.4(3) . .
C28 C24 C23 122.3(3) . .
C25 C24 C23 119.2(3) . .
C24 C25 C26 120.3(3) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
N6 C26 C25 122.8(3) . .
N6 C26 H26 118.6 . .
C25 C26 H26 118.6 . .
N6 C27 C28 123.2(3) . .
N6 C27 H27 118.4 . .
C28 C27 H27 118.4 . .
C24 C28 C27 118.2(3) . .
C24 C28 H28 120.9 . .
C27 C28 H28 120.9 . .
N5 C29 N4 113.5(3) . .
N5 C29 H29 123.2 . .
N4 C29 H29 123.2 . .
C31 C30 N5 112.0(3) . .
C31 C30 H30 124.0 . .
N5 C30 H30 124.0 . .
C30 C31 N4 105.7(3) . .
C30 C31 H31 127.2 . .
N4 C31 H31 127.2 . .
N4 C32 C33 111.1(3) . .
N4 C32 H32A 109.4 . .
C33 C32 H32A 109.4 . .
N4 C32 H32B 109.4 . .
C33 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C34 C33 C38 119.8(3) . .
C34 C33 C32 121.8(3) . .
C38 C33 C32 118.4(3) . .
C33 C34 C35 120.2(3) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C36 121.9(3) . .
C34 C35 H35 119.1 . .
C36 C35 H35 119.1 . .
C37 C36 C35 116.8(3) . .
C37 C36 C39 122.4(3) . .
C35 C36 C39 120.8(3) . .
C36 C37 C38 122.2(3) . .
C36 C37 H37 118.9 . .
C38 C37 H37 118.9 . .
C33 C38 C37 119.1(3) . .
C33 C38 H38 120.5 . .
C37 C38 H38 120.5 . .
C40 C39 C44 116.3(3) . .
C40 C39 C36 122.7(3) . .
C44 C39 C36 121.0(3) . .
C41 C40 C39 122.1(3) . .
C41 C40 H40 119.0 . .
C39 C40 H40 119.0 . .
C40 C41 C42 121.4(3) . .
C40 C41 H41 119.3 . .
C42 C41 H41 119.3 . .
C43 C42 C41 117.6(3) . .
C43 C42 C45 120.8(3) . .
C41 C42 C45 121.6(3) . .
C44 C43 C42 121.6(3) . .
C44 C43 H43 119.2 . .
C42 C43 H43 119.2 . .
C43 C44 C39 121.1(3) . .
C43 C44 H44 119.5 . .
C39 C44 H44 119.5 . .
N3 C45 C42 112.8(3) . .
N3 C45 H45A 109.0 . .
C42 C45 H45A 109.0 . .
N3 C45 H45B 109.0 . .
C42 C45 H45B 109.0 . .
H45A C45 H45B 107.8 . .
N2 C46 N3 111.7(3) . .
N2 C46 H46 124.1 . .
N3 C46 H46 124.1 . .
N3 C47 C48 107.6(3) . .
N3 C47 H47 126.2 . .
C48 C47 H47 126.2 . .
C47 C48 N2 109.1(3) . .
C47 C48 H48 125.5 . .
N2 C48 H48 125.5 . .
O1 Co1 O11 97.24(9) . .
O1 Co1 N2 92.71(10) . .
O11 Co1 N2 89.67(10) . .
O1 Co1 O3 155.14(9) . 1_455
O11 Co1 O3 107.60(9) . 1_455
N2 Co1 O3 88.45(11) . 1_455
O1 Co1 O4 94.04(9) . 1_455
O11 Co1 O4 167.55(9) . 1_455
N2 Co1 O4 95.06(10) . 1_455
O3 Co1 O4 61.14(9) 1_455 1_455
O1 Co1 N6 90.82(9) . 2_576
O11 Co1 N6 83.23(10) . 2_576
N2 Co1 N6 172.42(10) . 2_576
O3 Co1 N6 91.16(10) 1_455 2_576
O4 Co1 N6 91.37(10) 1_455 2_576
O1 Co1 C8 124.76(10) . 1_455
O11 Co1 C8 137.81(10) . 1_455
N2 Co1 C8 91.94(11) . 1_455
O3 Co1 C8 30.40(9) 1_455 1_455
O4 Co1 C8 30.73(9) 1_455 1_455
N6 Co1 C8 91.55(10) 2_576 1_455
O9 Co2 O12 115.11(10) 1_655 .
O9 Co2 N5 95.40(11) 1_655 .
O12 Co2 N5 87.13(10) . .
O9 Co2 O6 146.98(9) 1_655 .
O12 Co2 O6 97.64(10) . .
N5 Co2 O6 90.10(11) . .
O9 Co2 N1 90.60(11) 1_655 2_675
O12 Co2 N1 82.35(11) . 2_675
N5 Co2 N1 169.35(11) . 2_675
O6 Co2 N1 89.64(10) . 2_675
O9 Co2 O7 88.88(9) 1_655 .
O12 Co2 O7 155.66(10) . .
N5 Co2 O7 94.96(9) . .
O6 Co2 O7 58.18(9) . .
N1 Co2 O7 93.94(9) 2_675 .
C13 N1 C12 115.7(3) . .
C13 N1 Co2 127.5(2) . 2_675
C12 N1 Co2 116.7(2) . 2_675
C46 N2 C48 104.4(3) . .
C46 N2 Co1 125.5(2) . .
C48 N2 Co1 130.0(2) . .
C47 N3 C46 107.2(3) . .
C47 N3 C45 128.4(3) . .
C46 N3 C45 124.3(3) . .
C29 N4 C31 105.5(3) . .
C29 N4 C32 126.5(3) . .
C31 N4 C32 127.6(3) . .
C29 N5 C30 103.2(3) . .
C29 N5 Co2 126.4(3) . .
C30 N5 Co2 130.2(2) . .
C27 N6 C26 117.0(3) . .
C27 N6 Co1 125.0(2) . 2_576
C26 N6 Co1 117.8(2) . 2_576
C1 O1 Co1 125.7(2) . .
C8 O3 Co1 89.82(19) . 1_655
C8 O4 Co1 88.61(18) . 1_655
C6 O5 C9 119.0(2) . .
C15 O6 Co2 94.8(2) . .
C15 O7 Co2 86.03(19) . .
C22 O9 Co2 120.1(2) . 1_455
C20 O10 C23 118.0(3) . .
Co1 O11 H11B 109.3 . .
Co1 O11 H11C 109.4 . .
H11B O11 H11C 109.5 . .
Co2 O12 H12A 109.7 . .
Co2 O12 H12B 109.0 . .
H12A O12 H12B 109.5 . .
H13D O13 H13A 109.5 . .
H14B O14 H14C 109.5 . .
H15D O15 H15A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.257(4) .
C1 O2 1.262(4) .
C1 C2 1.510(4) .
C2 C7 1.379(4) .
C2 C3 1.405(4) .
C3 C4 1.371(4) .
C3 H3 0.9300 .
C4 C5 1.389(4) .
C4 C8 1.499(4) .
C5 C6 1.411(4) .
C5 H5 0.9300 .
C6 O5 1.377(4) .
C6 C7 1.382(4) .
C7 H7 0.9300 .
C8 O3 1.253(4) .
C8 O4 1.266(4) .
C8 Co1 2.476(3) 1_655
C9 O5 1.431(4) .
C9 C10 1.506(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.375(5) .
C10 C14 1.375(5) .
C11 C12 1.364(5) .
C11 H11 0.9300 .
C12 N1 1.344(4) .
C12 H12 0.9300 .
C13 N1 1.331(5) .
C13 C14 1.362(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O7 1.244(4) .
C15 O6 1.257(4) .
C15 C16 1.519(5) .
C16 C17 1.345(4) .
C16 C21 1.392(5) .
C17 C18 1.405(4) .
C17 H17 0.9300 .
C18 C19 1.379(4) .
C18 C22 1.513(4) .
C19 C20 1.381(4) .
C19 H19 0.9300 .
C20 O10 1.354(4) .
C20 C21 1.391(4) .
C21 H21 0.9300 .
C22 O9 1.254(4) .
C22 O8 1.264(4) .
C23 O10 1.395(4) .
C23 C24 1.532(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C28 1.359(5) .
C24 C25 1.360(4) .
C25 C26 1.375(4) .
C25 H25 0.9300 .
C26 N6 1.350(4) .
C26 H26 0.9300 .
C27 N6 1.302(4) .
C27 C28 1.435(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 N5 1.314(4) .
C29 N4 1.336(5) .
C29 H29 0.9300 .
C30 C31 1.331(5) .
C30 N5 1.362(5) .
C30 H30 0.9300 .
C31 N4 1.380(5) .
C31 H31 0.9300 .
C32 N4 1.445(4) .
C32 C33 1.521(4) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.375(5) .
C33 C38 1.389(5) .
C34 C35 1.376(4) .
C34 H34 0.9300 .
C35 C36 1.394(4) .
C35 H35 0.9300 .
C36 C37 1.387(5) .
C36 C39 1.470(4) .
C37 C38 1.389(5) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.368(4) .
C39 C44 1.412(4) .
C40 C41 1.363(5) .
C40 H40 0.9300 .
C41 C42 1.379(4) .
C41 H41 0.9300 .
C42 C43 1.366(5) .
C42 C45 1.521(5) .
C43 C44 1.363(5) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 N3 1.465(4) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 N2 1.309(4) .
C46 N3 1.344(4) .
C46 H46 0.9300 .
C47 N3 1.332(4) .
C47 C48 1.339(5) .
C47 H47 0.9300 .
C48 N2 1.391(5) .
C48 H48 0.9300 .
Co1 O1 2.035(2) .
Co1 O11 2.114(2) .
Co1 N2 2.122(3) .
Co1 O3 2.139(2) 1_455
Co1 O4 2.159(2) 1_455
Co1 N6 2.196(3) 2_576
Co1 C8 2.476(3) 1_455
Co2 O9 2.037(2) 1_655
Co2 O12 2.088(2) .
Co2 N5 2.110(3) .
Co2 O6 2.133(2) .
Co2 N1 2.184(3) 2_675
Co2 O7 2.330(2) .
N1 Co2 2.184(3) 2_675
N6 Co1 2.196(3) 2_576
O3 Co1 2.139(2) 1_655
O4 Co1 2.159(2) 1_655
O9 Co2 2.037(2) 1_455
O11 H11B 0.8499 .
O11 H11C 0.8500 .
O12 H12A 0.8500 .
O12 H12B 0.8501 .
O13 H13D 0.8500 .
O13 H13A 0.8500 .
O14 H14B 0.8500 .
O14 H14C 0.8501 .
O15 H15D 0.8500 .
O15 H15A 0.8501 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C7 -5.5(4) . .
O2 C1 C2 C7 175.2(3) . .
O1 C1 C2 C3 -179.6(3) . .
O2 C1 C2 C3 1.2(4) . .
C7 C2 C3 C4 3.6(4) . .
C1 C2 C3 C4 177.7(3) . .
C2 C3 C4 C5 -1.1(4) . .
C2 C3 C4 C8 -174.9(3) . .
C3 C4 C5 C6 -1.1(4) . .
C8 C4 C5 C6 172.4(3) . .
C4 C5 C6 O5 -175.5(3) . .
C4 C5 C6 C7 1.0(5) . .
C3 C2 C7 C6 -3.8(4) . .
C1 C2 C7 C6 -177.8(3) . .
O5 C6 C7 C2 178.2(3) . .
C5 C6 C7 C2 1.5(5) . .
C3 C4 C8 O3 0.6(4) . .
C5 C4 C8 O3 -173.4(3) . .
C3 C4 C8 O4 177.7(3) . .
C5 C4 C8 O4 3.7(5) . .
C3 C4 C8 Co1 96(6) . 1_655
C5 C4 C8 Co1 -78(6) . 1_655
O5 C9 C10 C11 -35.8(4) . .
O5 C9 C10 C14 146.7(3) . .
C14 C10 C11 C12 -1.2(6) . .
C9 C10 C11 C12 -178.8(3) . .
C10 C11 C12 N1 2.3(6) . .
N1 C13 C14 C10 -0.2(6) . .
C11 C10 C14 C13 0.2(5) . .
C9 C10 C14 C13 177.7(3) . .
O7 C15 C16 C17 -176.8(3) . .
O6 C15 C16 C17 5.4(5) . .
O7 C15 C16 C21 7.8(5) . .
O6 C15 C16 C21 -170.0(3) . .
C21 C16 C17 C18 0.1(5) . .
C15 C16 C17 C18 -175.2(3) . .
C16 C17 C18 C19 1.5(5) . .
C16 C17 C18 C22 178.1(3) . .
C17 C18 C19 C20 -1.9(5) . .
C22 C18 C19 C20 -178.5(3) . .
C18 C19 C20 O10 175.5(3) . .
C18 C19 C20 C21 0.7(5) . .
O10 C20 C21 C16 -173.3(3) . .
C19 C20 C21 C16 1.0(5) . .
C17 C16 C21 C20 -1.4(5) . .
C15 C16 C21 C20 174.0(3) . .
C19 C18 C22 O9 -2.2(4) . .
C17 C18 C22 O9 -178.8(3) . .
C19 C18 C22 O8 174.1(3) . .
C17 C18 C22 O8 -2.4(5) . .
O10 C23 C24 C28 136.1(3) . .
O10 C23 C24 C25 -43.1(4) . .
C28 C24 C25 C26 0.3(5) . .
C23 C24 C25 C26 179.6(3) . .
C24 C25 C26 N6 1.9(6) . .
C25 C24 C28 C27 -0.9(5) . .
C23 C24 C28 C27 179.8(3) . .
N6 C27 C28 C24 -0.6(5) . .
N5 C30 C31 N4 -2.4(4) . .
N4 C32 C33 C34 125.4(4) . .
N4 C32 C33 C38 -54.5(5) . .
C38 C33 C34 C35 -1.0(5) . .
C32 C33 C34 C35 179.1(3) . .
C33 C34 C35 C36 2.7(5) . .
C34 C35 C36 C37 -2.4(5) . .
C34 C35 C36 C39 179.0(3) . .
C35 C36 C37 C38 0.4(5) . .
C39 C36 C37 C38 178.9(3) . .
C34 C33 C38 C37 -1.0(5) . .
C32 C33 C38 C37 179.0(3) . .
C36 C37 C38 C33 1.3(5) . .
C37 C36 C39 C40 -151.7(3) . .
C35 C36 C39 C40 26.8(5) . .
C37 C36 C39 C44 28.3(5) . .
C35 C36 C39 C44 -153.2(3) . .
C44 C39 C40 C41 1.1(5) . .
C36 C39 C40 C41 -178.9(3) . .
C39 C40 C41 C42 -0.3(6) . .
C40 C41 C42 C43 -0.5(5) . .
C40 C41 C42 C45 177.0(4) . .
C41 C42 C43 C44 0.4(6) . .
C45 C42 C43 C44 -177.2(4) . .
C42 C43 C44 C39 0.5(6) . .
C40 C39 C44 C43 -1.2(5) . .
C36 C39 C44 C43 178.7(3) . .
C43 C42 C45 N3 -151.0(4) . .
C41 C42 C45 N3 31.5(5) . .
N3 C47 C48 N2 1.0(4) . .
C14 C13 N1 C12 1.1(6) . .
C14 C13 N1 Co2 176.6(3) . 2_675
C11 C12 N1 C13 -2.2(6) . .
C11 C12 N1 Co2 -178.2(3) . 2_675
N3 C46 N2 C48 -0.2(4) . .
N3 C46 N2 Co1 -177.5(2) . .
C47 C48 N2 C46 -0.5(4) . .
C47 C48 N2 Co1 176.6(2) . .
O1 Co1 N2 C46 -43.7(3) . .
O11 Co1 N2 C46 53.5(3) . .
O3 Co1 N2 C46 161.1(3) 1_455 .
O4 Co1 N2 C46 -138.0(3) 1_455 .
N6 Co1 N2 C46 74.0(9) 2_576 .
C8 Co1 N2 C46 -168.6(3) 1_455 .
O1 Co1 N2 C48 139.8(3) . .
O11 Co1 N2 C48 -123.0(3) . .
O3 Co1 N2 C48 -15.4(3) 1_455 .
O4 Co1 N2 C48 45.5(3) 1_455 .
N6 Co1 N2 C48 -102.5(8) 2_576 .
C8 Co1 N2 C48 14.8(3) 1_455 .
C48 C47 N3 C46 -1.1(4) . .
C48 C47 N3 C45 -177.9(3) . .
N2 C46 N3 C47 0.9(4) . .
N2 C46 N3 C45 177.8(3) . .
C42 C45 N3 C47 83.2(4) . .
C42 C45 N3 C46 -93.1(4) . .
N5 C29 N4 C31 -1.3(4) . .
N5 C29 N4 C32 -174.8(3) . .
C30 C31 N4 C29 2.2(4) . .
C30 C31 N4 C32 175.5(3) . .
C33 C32 N4 C29 103.2(4) . .
C33 C32 N4 C31 -68.8(5) . .
N4 C29 N5 C30 0.0(4) . .
N4 C29 N5 Co2 175.6(2) . .
C31 C30 N5 C29 1.5(4) . .
C31 C30 N5 Co2 -173.9(2) . .
O9 Co2 N5 C29 145.2(3) 1_655 .
O12 Co2 N5 C29 -99.8(3) . .
O6 Co2 N5 C29 -2.2(3) . .
N1 Co2 N5 C29 -90.8(6) 2_675 .
O7 Co2 N5 C29 55.9(3) . .
O9 Co2 N5 C30 -40.3(3) 1_655 .
O12 Co2 N5 C30 74.7(3) . .
O6 Co2 N5 C30 172.3(3) . .
N1 Co2 N5 C30 83.7(7) 2_675 .
O7 Co2 N5 C30 -129.6(3) . .
C28 C27 N6 C26 2.7(5) . .
C28 C27 N6 Co1 176.2(3) . 2_576
C25 C26 N6 C27 -3.4(5) . .
C25 C26 N6 Co1 -177.3(3) . 2_576
O2 C1 O1 Co1 3.0(5) . .
C2 C1 O1 Co1 -176.18(19) . .
O11 Co1 O1 C1 -13.0(3) . .
N2 Co1 O1 C1 77.0(3) . .
O3 Co1 O1 C1 169.2(2) 1_455 .
O4 Co1 O1 C1 172.3(2) 1_455 .
N6 Co1 O1 C1 -96.3(3) 2_576 .
C8 Co1 O1 C1 171.3(2) 1_455 .
O4 C8 O3 Co1 0.3(3) . 1_655
C4 C8 O3 Co1 177.4(3) . 1_655
O3 C8 O4 Co1 -0.3(3) . 1_655
C4 C8 O4 Co1 -177.4(3) . 1_655
C7 C6 O5 C9 159.7(3) . .
C5 C6 O5 C9 -23.6(4) . .
C10 C9 O5 C6 -67.9(4) . .
O7 C15 O6 Co2 1.0(4) . .
C16 C15 O6 Co2 178.8(3) . .
O9 Co2 O6 C15 -4.9(3) 1_655 .
O12 Co2 O6 C15 -177.6(2) . .
N5 Co2 O6 C15 95.2(2) . .
N1 Co2 O6 C15 -95.4(2) 2_675 .
O7 Co2 O6 C15 -0.54(19) . .
O6 C15 O7 Co2 -0.9(3) . .
C16 C15 O7 Co2 -178.7(3) . .
O9 Co2 O7 C15 178.2(2) 1_655 .
O12 Co2 O7 C15 7.5(3) . .
N5 Co2 O7 C15 -86.5(2) . .
O6 Co2 O7 C15 0.55(19) . .
N1 Co2 O7 C15 87.7(2) 2_675 .
O8 C22 O9 Co2 5.1(4) . 1_455
C18 C22 O9 Co2 -178.8(2) . 1_455
C19 C20 O10 C23 160.2(3) . .
C21 C20 O10 C23 -25.3(4) . .
C24 C23 O10 C20 -69.5(3) . .
