#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:28:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179632 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/96/4509686.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509686
loop_
_publ_author_name
'Liu, Yang'
'Qi, Yan'
'Lv, Yan-Yan'
'Che, Yun-Xia'
'Zheng, Ji-Min'
_publ_section_title
;
 Polyrotaxane-like and Interpenetrating Metal−Organic Frameworks
 (MOFs) Constructed from Biphenyl-4,4′-Dicarboxylate and
 Bis(imidazole) Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4797
_journal_paper_doi               10.1021/cg9006372
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C44 H35 Co N10 O5'
_chemical_formula_weight         842.75
_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                99.10(3)
_cell_angle_beta                 95.66(3)
_cell_angle_gamma                101.70(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6164(19)
_cell_length_b                   11.627(2)
_cell_length_c                   17.788(4)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.12
_cell_volume                     1905.4(7)
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_sigmaI/netI    0.1479
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18909
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.9042
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8660
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0747P)²+0.4970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                4308
_reflns_number_total             8660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9006372sup3.cif
_cod_data_source_block           shelxl
_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.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509686
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 0.0123(5) -0.2342(5) 0.2982(3) 0.0457(12) Uani 1 1 d .
C2 C 0.0180(5) -0.3142(4) 0.3580(3) 0.0454(12) Uani 1 1 d .
C3 C 0.0515(7) -0.2685(5) 0.4339(3) 0.0741(19) Uani 1 1 d .
H3 H 0.0791 -0.1861 0.4495 0.089 Uiso 1 1 calc R
C4 C 0.0464(7) -0.3400(5) 0.4891(3) 0.079(2) Uani 1 1 d .
H4 H 0.0705 -0.3042 0.5406 0.095 Uiso 1 1 calc R
C5 C 0.0070(6) -0.4617(5) 0.4703(3) 0.0495(13) Uani 1 1 d .
C6 C -0.0253(9) -0.5081(5) 0.3932(3) 0.097(3) Uani 1 1 d .
H6 H -0.0525 -0.5905 0.3773 0.116 Uiso 1 1 calc R
C7 C -0.0183(9) -0.4353(5) 0.3384(3) 0.093(2) Uani 1 1 d .
H7 H -0.0391 -0.4704 0.2867 0.111 Uiso 1 1 calc R
C8 C -0.0079(4) 0.1417(4) 0.1289(3) 0.0365(11) Uani 1 1 d .
C9 C 0.0028(4) 0.2501(4) 0.0932(2) 0.0362(10) Uani 1 1 d .
C10 C 0.0153(5) 0.3630(4) 0.1353(3) 0.0437(12) Uani 1 1 d .
H10 H 0.0255 0.3742 0.1887 0.052 Uiso 1 1 calc R
C11 C 0.0127(5) 0.4585(4) 0.0997(3) 0.0472(12) Uani 1 1 d .
H11 H 0.0180 0.5328 0.1296 0.057 Uiso 1 1 calc R
C12 C 0.0025(5) 0.4487(4) 0.0200(3) 0.0373(11) Uani 1 1 d .
C13 C -0.0038(5) 0.3350(4) -0.0222(3) 0.0427(12) Uani 1 1 d .
H13 H -0.0076 0.3246 -0.0753 0.051 Uiso 1 1 calc R
C14 C -0.0046(5) 0.2383(4) 0.0138(3) 0.0417(11) Uani 1 1 d .
H14 H -0.0101 0.1635 -0.0156 0.050 Uiso 1 1 calc R
C15 C -0.2236(5) 0.0054(5) 0.3638(3) 0.0511(13) Uani 1 1 d .
H15 H -0.2032 -0.0614 0.3814 0.061 Uiso 1 1 calc R
C16 C -0.2195(6) 0.1492(5) 0.3031(3) 0.0584(15) Uani 1 1 d .
H16 H -0.1945 0.2022 0.2701 0.070 Uiso 1 1 calc R
C17 C -0.3250(6) 0.1521(5) 0.3489(3) 0.0673(17) Uani 1 1 d .
H17 H -0.3842 0.2062 0.3529 0.081 Uiso 1 1 calc R
C18 C -0.4159(5) 0.0294(5) 0.4451(3) 0.0550(14) Uani 1 1 d .
C19 C -0.4317(7) 0.1170(6) 0.5027(4) 0.0769(19) Uani 1 1 d .
H19 H -0.3870 0.1963 0.5041 0.092 Uiso 1 1 calc R
C20 C -0.4848(6) -0.0865(6) 0.4412(3) 0.0700(18) Uani 1 1 d .
H20 H -0.4758 -0.1450 0.4010 0.084 Uiso 1 1 calc R
C21 C 0.2477(5) 0.2349(5) 0.3688(3) 0.0530(14) Uani 1 1 d .
H21 H 0.2754 0.2687 0.3271 0.064 Uiso 1 1 calc R
C22 C 0.1509(6) 0.1152(5) 0.4367(3) 0.0675(17) Uani 1 1 d .
H22 H 0.0959 0.0484 0.4508 0.081 Uiso 1 1 calc R
C23 C 0.2353(6) 0.2083(5) 0.4864(3) 0.0682(18) Uani 1 1 d .
H23 H 0.2492 0.2178 0.5397 0.082 Uiso 1 1 calc R
C24 C 0.3982(5) 0.3961(4) 0.4714(3) 0.0481(13) Uani 1 1 d .
C25 C 0.5021(7) 0.4365(6) 0.4290(3) 0.080(2) Uani 1 1 d .
H25 H 0.5043 0.3937 0.3805 0.096 Uiso 1 1 calc R
C26 C 0.3950(7) 0.4587(6) 0.5423(3) 0.079(2) Uani 1 1 d .
H26 H 0.3245 0.4317 0.5716 0.094 Uiso 1 1 calc R
C27 C 0.2457(5) -0.0026(4) 0.1469(3) 0.0439(12) Uani 1 1 d .
H27 H 0.1843 0.0177 0.1100 0.053 Uiso 1 1 calc R
C28 C 0.3321(6) -0.0477(5) 0.2505(3) 0.0607(15) Uani 1 1 d .
H28 H 0.3417 -0.0647 0.2999 0.073 Uiso 1 1 calc R
C29 C 0.4341(6) -0.0493(6) 0.2018(3) 0.0656(17) Uani 1 1 d .
H29 H 0.5237 -0.0665 0.2116 0.079 Uiso 1 1 calc R
C30 C 0.4397(4) -0.0102(4) 0.0664(3) 0.0405(11) Uani 1 1 d .
C31 C 0.3567(5) -0.0060(5) 0.0008(3) 0.0552(15) Uani 1 1 d .
H31 H 0.2592 -0.0098 0.0011 0.066 Uiso 1 1 calc R
C32 C 0.5839(5) -0.0040(5) 0.0667(3) 0.0513(14) Uani 1 1 d .
H32 H 0.6411 -0.0066 0.1115 0.062 Uiso 1 1 calc R
C33 C 0.5756(7) 0.6988(6) -0.1650(4) 0.0784(19) Uani 1 1 d .
H33 H 0.6687 0.7379 -0.1438 0.094 Uiso 1 1 calc R
C34 C 0.3901(8) 0.6204(7) -0.2447(4) 0.086(2) Uani 1 1 d .
H34 H 0.3278 0.5939 -0.2904 0.103 Uiso 1 1 calc R
C35 C 0.3557(7) 0.6057(7) -0.1752(4) 0.080(2) Uani 1 1 d .
H35 H 0.2672 0.5681 -0.1641 0.096 Uiso 1 1 calc R
C36 C 0.4867(6) 0.6631(5) -0.0428(3) 0.0559(14) Uani 1 1 d .
C37 C 0.6119(6) 0.6508(6) -0.0027(4) 0.0693(17) Uani 1 1 d .
H37 H 0.6902 0.6412 -0.0278 0.083 Uiso 1 1 calc R
C38 C 0.6181(6) 0.6532(5) 0.0759(4) 0.0641(16) Uani 1 1 d .
H38 H 0.7027 0.6479 0.1040 0.077 Uiso 1 1 calc R
C39 C 0.5018(6) 0.6634(5) 0.1125(3) 0.0605(15) Uani 1 1 d .
C40 C 0.3778(6) 0.6760(6) 0.0709(4) 0.0670(16) Uani 1 1 d .
H40 H 0.2989 0.6845 0.0958 0.080 Uiso 1 1 calc R
C41 C 0.3699(6) 0.6760(5) -0.0063(4) 0.0641(16) Uani 1 1 d .
H41 H 0.2864 0.6848 -0.0338 0.077 Uiso 1 1 calc R
C42 C 0.3931(8) 0.6195(6) 0.2291(4) 0.089(2) Uani 1 1 d .
H42 H 0.2998 0.5830 0.2068 0.107 Uiso 1 1 calc R
C43 C 0.6184(7) 0.7080(6) 0.2470(4) 0.0764(18) Uani 1 1 d .
H43 H 0.7088 0.7436 0.2371 0.092 Uiso 1 1 calc R
C44 C 0.5884(6) 0.6977(5) 0.3146(3) 0.0600(15) Uani 1 1 d .
H44 H 0.6506 0.7232 0.3604 0.072 Uiso 1 1 calc R
Co1 Co 0.02871(6) 0.01661(6) 0.26529(3) 0.0341(2) Uani 1 1 d .
N1 N -0.1558(4) 0.0566(4) 0.3131(2) 0.0459(10) Uani 1 1 d .
N2 N -0.3261(4) 0.0603(4) 0.3874(2) 0.0522(11) Uani 1 1 d .
N3 N 0.1576(4) 0.1325(3) 0.3625(2) 0.0419(10) Uani 1 1 d .
N4 N 0.2962(4) 0.2861(4) 0.4426(2) 0.0473(10) Uani 1 1 d .
N5 N 0.2134(4) -0.0170(4) 0.2158(2) 0.0425(10) Uani 1 1 d .
N6 N 0.3768(4) -0.0205(4) 0.1359(2) 0.0430(10) Uani 1 1 d .
N7 N 0.5066(5) 0.6624(4) 0.1921(3) 0.0665(13) Uani 1 1 d .
N8 N 0.4765(5) 0.6571(4) -0.1233(3) 0.0653(13) Uani 1 1 d .
N9 N 0.5301(7) 0.6797(6) -0.2390(3) 0.0923(19) Uani 1 1 d .
N10 N 0.4464(9) 0.6416(7) 0.3060(5) 0.130(3) Uani 1 1 d .
O1 O 0.0245(4) -0.1253(3) 0.32488(18) 0.0458(8) Uani 1 1 d .
O2 O -0.0083(5) -0.2830(3) 0.2288(2) 0.0669(11) Uani 1 1 d .
O3 O 0.0232(3) 0.1559(3) 0.20170(17) 0.0422(8) Uani 1 1 d .
O4 O -0.0444(3) 0.0419(3) 0.08485(18) 0.0431(8) Uani 1 1 d .
O5 O -0.1134(4) -0.1114(3) 0.1757(2) 0.0495(9) Uani 1 1 d D
H5A H -0.076(6) -0.168(4) 0.188(4) 0.09(2) Uiso 1 1 d D
H5B H -0.105(9) -0.069(6) 0.141(4) 0.15(4) Uiso 1 1 d D
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 127.1(5) . .
O2 C1 C2 117.7(5) . .
O1 C1 C2 115.2(4) . .
C3 C2 C7 116.3(5) . .
C3 C2 C1 121.7(5) . .
C7 C2 C1 121.9(5) . .
C2 C3 C4 122.3(5) . .
C2 C3 H3 118.8 . .
C4 C3 H3 118.8 . .
C5 C4 C3 121.9(6) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 115.7(5) . .
C4 C5 C5 122.0(6) . 2_546
C6 C5 C5 122.2(6) . 2_546
C5 C6 C7 121.7(6) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C2 C7 C6 122.0(6) . .
C2 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
O4 C8 O3 124.2(4) . .
O4 C8 C9 117.5(4) . .
O3 C8 C9 118.3(4) . .
C10 C9 C14 117.7(4) . .
C10 C9 C8 122.9(4) . .
C14 C9 C8 119.4(4) . .
C11 C10 C9 120.9(4) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 122.5(5) . .
C10 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C11 C12 C13 116.3(4) . .
C11 C12 C12 123.3(5) . 2_565
C13 C12 C12 120.4(5) . 2_565
C14 C13 C12 121.0(4) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C9 121.5(4) . .
C13 C14 H14 119.3 . .
C9 C14 H14 119.3 . .
N1 C15 N2 112.3(5) . .
N1 C15 H15 123.8 . .
N2 C15 H15 123.8 . .
C17 C16 N1 109.8(5) . .
C17 C16 H16 125.1 . .
N1 C16 H16 125.1 . .
N2 C17 C16 106.3(5) . .
N2 C17 H17 126.9 . .
C16 C17 H17 126.9 . .
C20 C18 C19 120.7(5) . .
C20 C18 N2 119.7(5) . .
C19 C18 N2 119.6(5) . .
C18 C19 C20 119.3(6) . 2_456
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 2_456 .
C18 C20 C19 119.9(5) . 2_456
C18 C20 H20 120.0 . .
C19 C20 H20 120.0 2_456 .
N3 C21 N4 112.4(4) . .
N3 C21 H21 123.8 . .
N4 C21 H21 123.8 . .
C23 C22 N3 110.5(5) . .
C23 C22 H22 124.8 . .
N3 C22 H22 124.8 . .
C22 C23 N4 106.0(5) . .
C22 C23 H23 127.0 . .
N4 C23 H23 127.0 . .
C26 C24 C25 119.6(5) . .
C26 C24 N4 120.1(4) . .
C25 C24 N4 120.2(5) . .
C24 C25 C26 120.6(5) . 2_666
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 2_666 .
C24 C26 C25 119.7(5) . 2_666
C24 C26 H26 120.1 . .
C25 C26 H26 120.1 2_666 .
N5 C27 N6 112.8(4) . .
N5 C27 H27 123.6 . .
N6 C27 H27 123.6 . .
C29 C28 N5 110.3(5) . .
C29 C28 H28 124.9 . .
N5 C28 H28 124.9 . .
N6 C29 C28 105.8(4) . .
N6 C29 H29 127.1 . .
C28 C29 H29 127.1 . .
C31 C30 C32 120.2(4) . .
C31 C30 N6 120.1(4) . .
C32 C30 N6 119.7(4) . .
C30 C31 C32 120.7(4) . 2_655
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 2_655 .
C30 C32 C31 119.1(4) . 2_655
C30 C32 H32 120.4 . .
C31 C32 H32 120.4 2_655 .
N9 C33 N8 113.8(6) . .
N9 C33 H33 123.1 . .
N8 C33 H33 123.1 . .
C35 C34 N9 110.3(7) . .
C35 C34 H34 124.8 . .
N9 C34 H34 124.8 . .
C34 C35 N8 106.8(6) . .
C34 C35 H35 126.6 . .
N8 C35 H35 126.6 . .
C41 C36 C37 121.1(6) . .
C41 C36 N8 119.3(5) . .
C37 C36 N8 119.5(5) . .
C36 C37 C38 118.6(5) . .
C36 C37 H37 120.7 . .
C38 C37 H37 120.7 . .
C39 C38 C37 120.8(5) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C38 C39 C40 119.3(6) . .
C38 C39 N7 121.0(5) . .
C40 C39 N7 119.8(5) . .
C41 C40 C39 120.9(6) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C40 C41 C36 119.2(6) . .
C40 C41 H41 120.4 . .
C36 C41 H41 120.4 . .
N10 C42 N7 105.8(6) . .
N10 C42 H42 127.1 . .
N7 C42 H42 127.1 . .
C44 C43 N7 113.2(6) . .
C44 C43 H43 123.4 . .
N7 C43 H43 123.4 . .
C43 C44 N10 106.4(6) . .
C43 C44 H44 126.8 . .
N10 C44 H44 126.8 . .
O1 Co1 N3 88.86(14) . .
O1 Co1 O3 177.21(13) . .
N3 Co1 O3 93.65(14) . .
O1 Co1 N5 91.54(14) . .
N3 Co1 N5 91.69(15) . .
O3 Co1 N5 89.62(13) . .
O1 Co1 N1 90.65(14) . .
N3 Co1 N1 88.04(15) . .
O3 Co1 N1 88.20(14) . .
N5 Co1 N1 177.79(16) . .
O1 Co1 O5 85.89(14) . .
N3 Co1 O5 173.65(14) . .
O3 Co1 O5 91.54(14) . .
N5 Co1 O5 92.00(15) . .
N1 Co1 O5 88.46(15) . .
C15 N1 C16 104.9(4) . .
C15 N1 Co1 127.7(4) . .
C16 N1 Co1 127.1(3) . .
C15 N2 C17 106.8(4) . .
C15 N2 C18 126.2(5) . .
C17 N2 C18 127.0(4) . .
C21 N3 C22 104.6(4) . .
C21 N3 Co1 131.3(3) . .
C22 N3 Co1 123.9(3) . .
C21 N4 C23 106.4(4) . .
C21 N4 C24 128.1(4) . .
C23 N4 C24 125.4(4) . .
C27 N5 C28 104.1(4) . .
C27 N5 Co1 127.5(3) . .
C28 N5 Co1 128.2(3) . .
C27 N6 C29 107.0(4) . .
C27 N6 C30 124.7(4) . .
C29 N6 C30 128.3(4) . .
C43 N7 C42 106.1(5) . .
C43 N7 C39 127.5(5) . .
C42 N7 C39 126.3(5) . .
C33 N8 C35 105.3(5) . .
C33 N8 C36 129.2(5) . .
C35 N8 C36 125.5(5) . .
C33 N9 C34 103.8(6) . .
C44 N10 C42 108.5(7) . .
C1 O1 Co1 128.6(3) . .
C8 O3 Co1 125.5(3) . .
Co1 O5 H5A 91(5) . .
Co1 O5 H5B 96(6) . .
H5A O5 H5B 135(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.253(6) .
C1 O1 1.257(6) .
C1 C2 1.524(6) .
C2 C3 1.351(7) .
C2 C7 1.360(8) .
C3 C4 1.382(7) .
C3 H3 0.9300 .
C4 C5 1.365(7) .
C4 H4 0.9300 .
C5 C6 1.372(7) .
C5 C5 1.486(9) 2_546
C6 C7 1.385(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O4 1.256(5) .
C8 O3 1.277(5) .
C8 C9 1.488(6) .
C9 C10 1.381(6) .
C9 C14 1.390(6) .
C10 C11 1.366(6) .
C10 H10 0.9300 .
C11 C12 1.397(6) .
C11 H11 0.9300 .
C12 C13 1.399(6) .
C12 C12 1.489(8) 2_565
C13 C14 1.379(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 N1 1.312(6) .
C15 N2 1.345(6) .
C15 H15 0.9300 .
C16 C17 1.365(7) .
C16 N1 1.369(6) .
C16 H16 0.9300 .
C17 N2 1.355(6) .
C17 H17 0.9300 .
C18 C20 1.363(7) .
C18 C19 1.369(8) .
C18 N2 1.447(6) .
C19 C20 1.386(7) 2_456
C19 H19 0.9300 .
C20 C19 1.386(7) 2_456
C20 H20 0.9300 .
C21 N3 1.305(6) .
C21 N4 1.347(6) .
C21 H21 0.9300 .
C22 C23 1.345(7) .
C22 N3 1.373(6) .
C22 H22 0.9300 .
C23 N4 1.366(6) .
C23 H23 0.9300 .
C24 C26 1.361(7) .
C24 C25 1.363(7) .
C24 N4 1.429(6) .
C25 C26 1.392(8) 2_666
C25 H25 0.9300 .
C26 C25 1.392(8) 2_666
C26 H26 0.9300 .
C27 N5 1.321(5) .
C27 N6 1.347(5) .
C27 H27 0.9300 .
C28 C29 1.372(7) .
C28 N5 1.381(6) .
C28 H28 0.9300 .
C29 N6 1.364(6) .
C29 H29 0.9300 .
C30 C31 1.361(7) .
C30 C32 1.374(6) .
C30 N6 1.440(5) .
C31 C32 1.392(6) 2_655
C31 H31 0.9300 .
C32 C31 1.392(6) 2_655
C32 H32 0.9300 .
C33 N9 1.315(8) .
C33 N8 1.325(7) .
C33 H33 0.9300 .
C34 C35 1.339(8) .
C34 N9 1.368(8) .
C34 H34 0.9300 .
C35 N8 1.374(7) .
C35 H35 0.9300 .
C36 C41 1.374(7) .
C36 C37 1.382(8) .
C36 N8 1.416(7) .
C37 C38 1.390(8) .
C37 H37 0.9300 .
C38 C39 1.364(7) .
C38 H38 0.9300 .
C39 C40 1.387(7) .
C39 N7 1.414(7) .
C40 C41 1.368(8) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 N10 1.377(9) .
C42 N7 1.378(7) .
C42 H42 0.9300 .
C43 C44 1.282(8) .
C43 N7 1.338(7) .
C43 H43 0.9300 .
C44 N10 1.370(9) .
C44 H44 0.9300 .
Co1 O1 2.093(3) .
Co1 N3 2.122(4) .
Co1 O3 2.123(3) .
Co1 N5 2.136(4) .
Co1 N1 2.143(4) .
Co1 O5 2.149(4) .
O5 H5A 0.853(10) .
O5 H5B 0.849(10) .
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
O2 C1 C2 C3 174.3(6) . .
O1 C1 C2 C3 -7.8(8) . .
O2 C1 C2 C7 -9.5(8) . .
O1 C1 C2 C7 168.4(6) . .
C7 C2 C3 C4 -1.5(10) . .
C1 C2 C3 C4 174.9(6) . .
C2 C3 C4 C5 0.0(11) . .
C3 C4 C5 C6 0.8(10) . .
C3 C4 C5 C5 -176.3(7) . 2_546
C4 C5 C6 C7 -0.2(11) . .
C5 C5 C6 C7 176.9(7) 2_546 .
C3 C2 C7 C6 2.1(11) . .
C1 C2 C7 C6 -174.3(6) . .
C5 C6 C7 C2 -1.3(13) . .
O4 C8 C9 C10 167.5(4) . .
O3 C8 C9 C10 -13.9(6) . .
O4 C8 C9 C14 -10.3(6) . .
O3 C8 C9 C14 168.3(4) . .
C14 C9 C10 C11 3.4(7) . .
C8 C9 C10 C11 -174.5(4) . .
C9 C10 C11 C12 -2.2(8) . .
C10 C11 C12 C13 -0.5(7) . .
C10 C11 C12 C12 179.1(5) . 2_565
C11 C12 C13 C14 2.1(7) . .
C12 C12 C13 C14 -177.6(5) 2_565 .
C12 C13 C14 C9 -0.9(7) . .
C10 C9 C14 C13 -1.9(7) . .
C8 C9 C14 C13 176.1(4) . .
N1 C16 C17 N2 0.0(7) . .
C20 C18 C19 C20 2.1(11) . 2_456
N2 C18 C19 C20 -178.5(5) . 2_456
C19 C18 C20 C19 -2.1(11) . 2_456
N2 C18 C20 C19 178.5(5) . 2_456
N3 C22 C23 N4 0.1(7) . .
C26 C24 C25 C26 0.0(12) . 2_666
N4 C24 C25 C26 -177.7(6) . 2_666
C25 C24 C26 C25 0.0(11) . 2_666
N4 C24 C26 C25 177.7(6) . 2_666
N5 C28 C29 N6 -0.6(7) . .
C32 C30 C31 C32 0.3(9) . 2_655
N6 C30 C31 C32 180.0(5) . 2_655
C31 C30 C32 C31 -0.3(9) . 2_655
N6 C30 C32 C31 -180.0(5) . 2_655
N9 C34 C35 N8 0.1(9) . .
C41 C36 C37 C38 -0.7(9) . .
N8 C36 C37 C38 -178.0(5) . .
C36 C37 C38 C39 2.2(9) . .
C37 C38 C39 C40 -2.4(9) . .
C37 C38 C39 N7 178.1(6) . .
C38 C39 C40 C41 1.2(9) . .
N7 C39 C40 C41 -179.3(6) . .
C39 C40 C41 C36 0.2(9) . .
C37 C36 C41 C40 -0.4(9) . .
N8 C36 C41 C40 176.8(5) . .
N7 C43 C44 N10 -0.2(9) . .
N2 C15 N1 C16 -0.6(6) . .
N2 C15 N1 Co1 173.5(3) . .
C17 C16 N1 C15 0.3(6) . .
C17 C16 N1 Co1 -173.8(4) . .
O1 Co1 N1 C15 3.8(4) . .
N3 Co1 N1 C15 -85.1(4) . .
O3 Co1 N1 C15 -178.8(4) . .
N5 Co1 N1 C15 -168(4) . .
O5 Co1 N1 C15 89.6(4) . .
O1 Co1 N1 C16 176.6(4) . .
N3 Co1 N1 C16 87.7(4) . .
O3 Co1 N1 C16 -6.0(4) . .
N5 Co1 N1 C16 4(4) . .
O5 Co1 N1 C16 -97.6(4) . .
N1 C15 N2 C17 0.6(6) . .
N1 C15 N2 C18 -177.2(5) . .
C16 C17 N2 C15 -0.4(6) . .
C16 C17 N2 C18 177.5(5) . .
C20 C18 N2 C15 -49.2(8) . .
C19 C18 N2 C15 131.3(6) . .
C20 C18 N2 C17 133.3(6) . .
C19 C18 N2 C17 -46.1(9) . .
N4 C21 N3 C22 -1.8(6) . .
N4 C21 N3 Co1 173.1(3) . .
C23 C22 N3 C21 1.0(7) . .
C23 C22 N3 Co1 -174.4(4) . .
O1 Co1 N3 C21 156.1(5) . .
O3 Co1 N3 C21 -25.1(5) . .
N5 Co1 N3 C21 64.6(5) . .
N1 Co1 N3 C21 -113.2(5) . .
O5 Co1 N3 C21 -169.8(13) . .
O1 Co1 N3 C22 -29.8(4) . .
O3 Co1 N3 C22 149.0(4) . .
N5 Co1 N3 C22 -121.3(4) . .
N1 Co1 N3 C22 60.9(4) . .
O5 Co1 N3 C22 4.3(16) . .
N3 C21 N4 C23 1.9(6) . .
N3 C21 N4 C24 178.2(5) . .
C22 C23 N4 C21 -1.2(7) . .
C22 C23 N4 C24 -177.6(5) . .
C26 C24 N4 C21 153.9(6) . .
C25 C24 N4 C21 -28.4(9) . .
C26 C24 N4 C23 -30.5(9) . .
C25 C24 N4 C23 147.2(6) . .
N6 C27 N5 C28 -0.8(6) . .
N6 C27 N5 Co1 173.8(3) . .
C29 C28 N5 C27 0.8(6) . .
C29 C28 N5 Co1 -173.7(4) . .
O1 Co1 N5 C27 146.2(4) . .
N3 Co1 N5 C27 -124.9(4) . .
O3 Co1 N5 C27 -31.3(4) . .
N1 Co1 N5 C27 -42(4) . .
O5 Co1 N5 C27 60.2(4) . .
O1 Co1 N5 C28 -40.5(5) . .
N3 Co1 N5 C28 48.4(5) . .
O3 Co1 N5 C28 142.0(5) . .
N1 Co1 N5 C28 132(4) . .
O5 Co1 N5 C28 -126.4(5) . .
N5 C27 N6 C29 0.4(6) . .
N5 C27 N6 C30 -179.7(4) . .
C28 C29 N6 C27 0.1(7) . .
C28 C29 N6 C30 -179.8(5) . .
C31 C30 N6 C27 -14.1(8) . .
C32 C30 N6 C27 165.6(5) . .
C31 C30 N6 C29 165.8(6) . .
C32 C30 N6 C29 -14.5(8) . .
C44 C43 N7 C42 0.5(8) . .
C44 C43 N7 C39 177.3(6) . .
N10 C42 N7 C43 -0.7(8) . .
N10 C42 N7 C39 -177.5(6) . .
C38 C39 N7 C43 35.0(9) . .
C40 C39 N7 C43 -144.4(7) . .
C38 C39 N7 C42 -148.9(6) . .
C40 C39 N7 C42 31.7(9) . .
N9 C33 N8 C35 0.3(8) . .
N9 C33 N8 C36 -179.0(6) . .
C34 C35 N8 C33 -0.2(8) . .
C34 C35 N8 C36 179.1(6) . .
C41 C36 N8 C33 145.0(6) . .
C37 C36 N8 C33 -37.7(9) . .
C41 C36 N8 C35 -34.1(9) . .
C37 C36 N8 C35 143.2(6) . .
N8 C33 N9 C34 -0.3(8) . .
C35 C34 N9 C33 0.1(9) . .
C43 C44 N10 C42 -0.3(9) . .
N7 C42 N10 C44 0.6(9) . .
O2 C1 O1 Co1 -4.3(8) . .
C2 C1 O1 Co1 178.1(3) . .
N3 Co1 O1 C1 -151.3(4) . .
O3 Co1 O1 C1 55(3) . .
N5 Co1 O1 C1 -59.6(4) . .
N1 Co1 O1 C1 120.7(4) . .
O5 Co1 O1 C1 32.3(4) . .
O4 C8 O3 Co1 2.4(6) . .
C9 C8 O3 Co1 -176.1(3) . .
O1 Co1 O3 C8 -46(3) . .
N3 Co1 O3 C8 160.7(3) . .
N5 Co1 O3 C8 69.0(3) . .
N1 Co1 O3 C8 -111.4(3) . .
O5 Co1 O3 C8 -23.0(3) . .
