#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:24:18 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224007 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/84/7048448.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_7048448
loop_
_publ_author_name
'Wang, Dong'
'Hu, Zhiyong'
'Xu, Shasha'
'Li, Dandan'
'Zhang, Qiong'
'Ma, Wen'
'Zhou, Hongping'
'Wu, Jieying'
'Tian, Yupeng'
_publ_section_title
;
 Fluorescent metal-organic frameworks based on mixed organic ligands: new
 candidates for highly sensitive detection of TNP.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1900
_journal_page_last               1905
_journal_paper_doi               10.1039/c8dt03811b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C39 H33 Co N7 O6'
_chemical_formula_weight         754.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-12 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                99.4200(10)
_cell_angle_beta                 92.468(2)
_cell_angle_gamma                105.420(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2264(14)
_cell_length_b                   11.4194(16)
_cell_length_c                   16.870(2)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.31
_cell_volume                     1865.8(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13313
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.881
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6496
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0620P)²+1.8725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6009
_reflns_number_total             6496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03811b2.cif
_cod_data_source_block           AHU-TW5
_cod_depositor_comments
'Adding full bibliography for 7048445--7048450.cif.'
_cod_database_code               7048448
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.904
_exptl_absorpt_special_details
'The Rint before and after absorption are 0.0152 and 0.0151, respectively'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2403(3) -0.0398(2) -0.28048(15) 0.0309(5) Uani 1 1 d . . . . .
C2 C 0.2956(3) -0.0777(2) -0.20772(15) 0.0326(5) Uani 1 1 d . . . . .
C3 C 0.2585(3) -0.0401(3) -0.13225(17) 0.0463(7) Uani 1 1 d . . . . .
H3 H 0.200891 0.010852 -0.126252 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3060(3) -0.0774(3) -0.06537(17) 0.0476(7) Uani 1 1 d . . . . .
H4 H 0.279785 -0.050759 -0.014992 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3915(3) -0.1532(2) -0.07170(15) 0.0347(6) Uani 1 1 d . . . . .
C6 C 0.4309(4) -0.1880(4) -0.14723(18) 0.0626(10) Uani 1 1 d . . . . .
H6 H 0.490457 -0.237221 -0.153168 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3831(4) -0.1506(3) -0.21454(17) 0.0580(9) Uani 1 1 d . . . . .
H7 H 0.410758 -0.175297 -0.264845 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4404(3) -0.1921(2) 0.00203(15) 0.0334(6) Uani 1 1 d . . . . .
C9 C 0.4197(3) -0.1981(2) 0.13710(15) 0.0326(5) Uani 1 1 d . . . . .
C10 C 0.5218(3) -0.2570(2) 0.14055(15) 0.0342(6) Uani 1 1 d . . . . .
H10 H 0.547771 -0.277456 0.188833 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5853(3) -0.2853(2) 0.07137(15) 0.0332(5) Uani 1 1 d . . . . .
C12 C 0.5435(3) -0.2506(3) 0.00151(15) 0.0352(6) Uani 1 1 d . . . . .
H12 H 0.584559 -0.266505 -0.045670 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6899(3) -0.3536(3) 0.07244(16) 0.0352(6) Uani 1 1 d . . . . .
C14 C 0.7842(3) -0.3300(3) 0.13933(18) 0.0471(7) Uani 1 1 d . . . . .
H14 H 0.784911 -0.267873 0.182648 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8767(4) -0.3988(4) 0.1415(2) 0.0589(9) Uani 1 1 d . . . . .
H15 H 0.938374 -0.383204 0.186639 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8782(4) -0.4896(3) 0.0777(2) 0.0609(9) Uani 1 1 d . . . . .
H16 H 0.940575 -0.535525 0.079788 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7877(3) -0.5128(3) 0.0107(2) 0.0549(8) Uani 1 1 d . . . . .
H17 H 0.789340 -0.574064 -0.032643 0.066 Uiso 1 1 calc R U . . .
C18 C 0.6938(3) -0.4452(3) 0.00762(18) 0.0435(7) Uani 1 1 d . . . . .
H18 H 0.633075 -0.461033 -0.038023 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3467(3) -0.1699(2) 0.20913(14) 0.0306(5) Uani 1 1 d . . . . .
C20 C 0.2104(3) -0.1714(3) 0.19967(15) 0.0378(6) Uani 1 1 d . . . . .
H20 H 0.166089 -0.189232 0.148029 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1395(3) -0.1467(3) 0.26560(15) 0.0341(6) Uani 1 1 d . . . . .
H21 H 0.048396 -0.148238 0.257987 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2047(2) -0.1195(2) 0.34339(14) 0.0269(5) Uani 1 1 d . . . . .
C23 C 0.3410(3) -0.1169(2) 0.35317(14) 0.0320(5) Uani 1 1 d . . . . .
H23 H 0.385638 -0.097688 0.404787 0.038 Uiso 1 1 calc R U . . .
C24 C 0.4115(3) -0.1424(3) 0.28703(15) 0.0338(6) Uani 1 1 d . . . . .
H24 H 0.502473 -0.141131 0.294690 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1281(2) -0.0916(2) 0.41504(14) 0.0248(5) Uani 1 1 d . . . . .
C26 C 0.1327(3) 0.1679(2) 0.35675(17) 0.0390(6) Uani 1 1 d . . . . .
H26 H 0.135212 0.105153 0.314612 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2260(3) 0.2787(2) 0.37497(17) 0.0395(6) Uani 1 1 d . . . . .
H27 H 0.303422 0.305975 0.348697 0.047 Uiso 1 1 calc R U . . .
C28 C 0.0662(2) 0.2672(2) 0.45907(15) 0.0313(5) Uani 1 1 d . . . . .
H28 H 0.016660 0.288045 0.501459 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4184(2) 0.6403(2) 0.47449(15) 0.0302(5) Uani 1 1 d . . . . .
C30 C 0.3714(3) 0.7106(2) 0.53483(18) 0.0421(7) Uani 1 1 d . . . . .
H30 H 0.416144 0.793528 0.553421 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2540(3) 0.6517(3) 0.56665(19) 0.0453(7) Uani 1 1 d . . . . .
H31 H 0.218495 0.695457 0.607642 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1897(3) 0.5286(2) 0.53785(18) 0.0409(6) Uani 1 1 d . . . . .
H32 H 0.111657 0.487506 0.559040 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2459(2) 0.4693(2) 0.47639(15) 0.0305(5) Uani 1 1 d . . . . .
C34 C 0.5960(3) 0.6305(2) 0.37811(17) 0.0397(6) Uani 1 1 d . . . . .
H34 H 0.565421 0.547359 0.354495 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7067(3) 0.7153(2) 0.36091(17) 0.0383(6) Uani 1 1 d . . . . .
H35 H 0.766083 0.699248 0.322996 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6162(2) 0.8117(2) 0.45347(15) 0.0291(5) Uani 1 1 d . . . . .
H36 H 0.599423 0.873270 0.491666 0.035 Uiso 1 1 calc R U . . .
C37 C -0.0138(6) 0.3663(5) 0.2487(4) 0.117(2) Uani 1 1 d . . . . .
H37A H -0.001132 0.305144 0.278835 0.176 Uiso 1 1 calc R U . . .
H37B H -0.039613 0.328766 0.193043 0.176 Uiso 1 1 calc R U . . .
H37C H -0.084188 0.400274 0.269890 0.176 Uiso 1 1 calc R U . . .
C38 C 0.2144(8) 0.4536(7) 0.2080(4) 0.136(3) Uani 1 1 d . . . . .
H38A H 0.196449 0.475581 0.156878 0.204 Uiso 1 1 calc R U . . .
H38B H 0.222084 0.370559 0.199510 0.204 Uiso 1 1 calc R U . . .
H38C H 0.298044 0.509072 0.234735 0.204 Uiso 1 1 calc R U . . .
C39 C 0.1279(5) 0.5646(4) 0.3130(3) 0.0776(12) Uani 1 1 d . . . . .
H39 H 0.210213 0.625444 0.317155 0.093 Uiso 1 1 calc R U . . .
Co1 Co -0.13273(3) -0.00068(3) 0.40752(2) 0.02207(11) Uani 1 1 d . . . . .
N1 N 0.0327(2) 0.16091(18) 0.40959(13) 0.0318(5) Uani 1 1 d . . . . .
N2 N 0.1837(2) 0.34364(18) 0.44033(13) 0.0306(5) Uani 1 1 d . . . . .
N3 N 0.3586(2) 0.52168(18) 0.44446(13) 0.0294(4) Uani 1 1 d . . . . .
N4 N 0.5382(2) 0.69218(18) 0.43751(13) 0.0296(4) Uani 1 1 d . . . . .
N5 N 0.7180(2) 0.82867(18) 0.40807(12) 0.0283(4) Uani 1 1 d . . . . .
N6 N 0.1091(4) 0.4615(4) 0.2551(2) 0.0835(11) Uani 1 1 d . . . . .
N7 N 0.3780(2) -0.1669(2) 0.06861(12) 0.0348(5) Uani 1 1 d . . . . .
O1 O 0.2729(2) -0.07787(17) -0.34891(10) 0.0377(4) Uani 1 1 d . . . . .
O2 O 0.1604(2) 0.02739(18) -0.27250(11) 0.0410(4) Uani 1 1 d . . . . .
O3 O 0.00323(17) -0.10160(16) 0.40208(10) 0.0313(4) Uani 1 1 d . . . . .
O4 O 0.19435(17) -0.06003(16) 0.48304(10) 0.0323(4) Uani 1 1 d . . . . .
O5 O 0.0457(4) 0.5824(4) 0.3592(2) 0.1151(13) Uani 1 1 d . . . . .
O1W O -0.1106(17) -0.0746(16) -0.0914(11) 0.119(5) Uani 0.25 1 d . U P A 1
O2W O 0.000000 0.000000 0.000000 0.120(4) Uani 0.5 2 d S U P B 2
O3W O 0.0339(10) 0.1099(9) -0.0056(6) 0.143(3) Uani 0.5 1 d . U P C 3
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
O1 C1 O2 120.9(2) . .
O1 C1 C2 119.2(2) . .
O2 C1 C2 119.9(2) . .
C7 C2 C3 118.4(2) . .
C7 C2 C1 121.2(2) . .
C3 C2 C1 120.4(2) . .
C2 C3 C4 120.7(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 121.4(3) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 117.5(3) . .
C4 C5 C8 119.9(2) . .
C6 C5 C8 122.5(2) . .
C5 C6 C7 121.0(3) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C2 C7 C6 120.9(3) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
N7 C8 C12 122.3(2) . .
N7 C8 C5 115.6(2) . .
C12 C8 C5 122.1(2) . .
N7 C9 C10 122.5(2) . .
N7 C9 C19 116.3(2) . .
C10 C9 C19 121.2(2) . .
C9 C10 C11 119.7(2) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 117.4(2) . .
C12 C11 C13 121.8(2) . .
C10 C11 C13 120.8(2) . .
C11 C12 C8 120.1(2) . .
C11 C12 H12 120.0 . .
C8 C12 H12 120.0 . .
C14 C13 C18 118.5(3) . .
C14 C13 C11 120.7(2) . .
C18 C13 C11 120.8(2) . .
C15 C14 C13 120.2(3) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 120.6(3) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 120.0(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120.2(3) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C13 120.4(3) . .
C17 C18 H18 119.8 . .
C13 C18 H18 119.8 . .
C20 C19 C24 118.5(2) . .
C20 C19 C9 120.1(2) . .
C24 C19 C9 121.5(2) . .
C21 C20 C19 121.3(2) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 120.0(2) . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 118.9(2) . .
C23 C22 C25 121.0(2) . .
C21 C22 C25 120.1(2) . .
C24 C23 C22 120.9(2) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C19 120.4(2) . .
C23 C24 H24 119.8 . .
C19 C24 H24 119.8 . .
O4 C25 O3 125.2(2) . .
O4 C25 C22 117.2(2) . .
O3 C25 C22 117.6(2) . .
C27 C26 N1 110.2(2) . .
C27 C26 H26 124.9 . .
N1 C26 H26 124.9 . .
C26 C27 N2 106.2(2) . .
C26 C27 H27 126.9 . .
N2 C27 H27 126.9 . .
N1 C28 N2 111.2(2) . .
N1 C28 H28 124.4 . .
N2 C28 H28 124.4 . .
N3 C29 C30 124.7(2) . .
N3 C29 N4 114.1(2) . .
C30 C29 N4 121.2(2) . .
C29 C30 C31 116.7(2) . .
C29 C30 H30 121.6 . .
C31 C30 H30 121.6 . .
C32 C31 C30 120.4(3) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C33 C32 C31 117.1(2) . .
C33 C32 H32 121.4 . .
C31 C32 H32 121.4 . .
N3 C33 C32 124.6(2) . .
N3 C33 N2 114.1(2) . .
C32 C33 N2 121.3(2) . .
C35 C34 N4 106.2(2) . .
C35 C34 H34 126.9 . .
N4 C34 H34 126.9 . .
C34 C35 N5 109.8(2) . .
C34 C35 H35 125.1 . .
N5 C35 H35 125.1 . .
N5 C36 N4 111.3(2) . .
N5 C36 H36 124.4 . .
N4 C36 H36 124.4 . .
N6 C37 H37A 109.5 . .
N6 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N6 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N6 C38 H38A 109.5 . .
N6 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N6 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O5 C39 N6 124.8(5) . .
O5 C39 H39 117.6 . .
N6 C39 H39 117.6 . .
O3 Co1 O4 119.59(7) . 2_556
O3 Co1 N5 85.47(7) . 1_445
O4 Co1 N5 86.16(7) 2_556 1_445
O3 Co1 N1 88.71(8) . .
O4 Co1 N1 95.49(8) 2_556 .
N5 Co1 N1 174.01(8) 1_445 .
O3 Co1 O1 150.80(7) . 2
O4 Co1 O1 89.45(7) 2_556 2
N5 Co1 O1 94.08(8) 1_445 2
N1 Co1 O1 91.69(8) . 2
O3 Co1 O2 91.33(7) . 2
O4 Co1 O2 148.66(7) 2_556 2
N5 Co1 O2 91.69(8) 1_445 2
N1 Co1 O2 89.87(8) . 2
O1 Co1 O2 59.48(7) 2 2
C28 N1 C26 105.8(2) . .
C28 N1 Co1 130.40(17) . .
C26 N1 Co1 123.75(17) . .
C28 N2 C27 106.6(2) . .
C28 N2 C33 127.4(2) . .
C27 N2 C33 125.8(2) . .
C33 N3 C29 116.5(2) . .
C36 N4 C34 106.8(2) . .
C36 N4 C29 126.9(2) . .
C34 N4 C29 126.3(2) . .
C36 N5 C35 106.0(2) . .
C36 N5 Co1 126.21(17) . 1_665
C35 N5 Co1 127.81(17) . 1_665
C39 N6 C38 117.9(5) . .
C39 N6 C37 118.8(5) . .
C38 N6 C37 123.3(6) . .
C8 N7 C9 118.1(2) . .
C1 O1 Co1 91.47(15) . 2
C1 O2 Co1 87.88(15) . 2
C25 O3 Co1 142.05(16) . .
C25 O4 Co1 128.93(16) . 2_556
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(3) .
C1 O2 1.258(3) .
C1 C2 1.503(3) .
C2 C7 1.371(4) .
C2 C3 1.378(4) .
C3 C4 1.382(4) .
C3 H3 0.9300 .
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 C6 1.381(4) .
C5 C8 1.497(3) .
C6 C7 1.391(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N7 1.343(3) .
C8 C12 1.390(4) .
C9 N7 1.348(3) .
C9 C10 1.389(4) .
C9 C19 1.489(3) .
C10 C11 1.393(4) .
C10 H10 0.9300 .
C11 C12 1.389(4) .
C11 C13 1.483(4) .
C12 H12 0.9300 .
C13 C14 1.394(4) .
C13 C18 1.394(4) .
C14 C15 1.383(4) .
C14 H14 0.9300 .
C15 C16 1.371(5) .
C15 H15 0.9300 .
C16 C17 1.373(5) .
C16 H16 0.9300 .
C17 C18 1.387(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.391(4) .
C19 C24 1.394(3) .
C20 C21 1.385(4) .
C20 H20 0.9300 .
C21 C22 1.394(3) .
C21 H21 0.9300 .
C22 C23 1.388(3) .
C22 C25 1.505(3) .
C23 C24 1.387(3) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O4 1.254(3) .
C25 O3 1.258(3) .
C26 C27 1.346(4) .
C26 N1 1.380(3) .
C26 H26 0.9300 .
C27 N2 1.377(3) .
C27 H27 0.9300 .
C28 N1 1.307(3) .
C28 N2 1.368(3) .
C28 H28 0.9300 .
C29 N3 1.332(3) .
C29 C30 1.375(4) .
C29 N4 1.429(3) .
C30 C31 1.388(4) .
C30 H30 0.9300 .
C31 C32 1.379(4) .
C31 H31 0.9300 .
C32 C33 1.376(4) .
C32 H32 0.9300 .
C33 N3 1.330(3) .
C33 N2 1.424(3) .
C34 C35 1.357(4) .
C34 N4 1.376(3) .
C34 H34 0.9300 .
C35 N5 1.378(3) .
C35 H35 0.9300 .
C36 N5 1.311(3) .
C36 N4 1.361(3) .
C36 H36 0.9300 .
C37 N6 1.414(6) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 N6 1.379(7) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 O5 1.204(5) .
C39 N6 1.365(6) .
C39 H39 0.9300 .
Co1 O3 2.0243(17) .
Co1 O4 2.0494(17) 2_556
Co1 N5 2.1338(19) 1_445
Co1 N1 2.141(2) .
Co1 O1 2.1654(18) 2
Co1 O2 2.2432(19) 2
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_4
O1 C1 C2 C7 1.4(4) .
O2 C1 C2 C7 -179.8(3) .
O1 C1 C2 C3 -178.2(3) .
O2 C1 C2 C3 0.6(4) .
C7 C2 C3 C4 -1.4(5) .
C1 C2 C3 C4 178.2(3) .
C2 C3 C4 C5 -0.1(5) .
C3 C4 C5 C6 1.7(5) .
C3 C4 C5 C8 -179.7(3) .
C4 C5 C6 C7 -1.7(6) .
C8 C5 C6 C7 179.8(3) .
C3 C2 C7 C6 1.4(5) .
C1 C2 C7 C6 -178.2(3) .
C5 C6 C7 C2 0.2(6) .
C4 C5 C8 N7 11.1(4) .
C6 C5 C8 N7 -170.4(3) .
C4 C5 C8 C12 -169.0(3) .
C6 C5 C8 C12 9.5(5) .
N7 C9 C10 C11 0.3(4) .
C19 C9 C10 C11 178.0(2) .
C9 C10 C11 C12 1.0(4) .
C9 C10 C11 C13 -177.0(2) .
C10 C11 C12 C8 -1.2(4) .
C13 C11 C12 C8 176.8(2) .
N7 C8 C12 C11 0.1(4) .
C5 C8 C12 C11 -179.8(2) .
C12 C11 C13 C14 143.5(3) .
C10 C11 C13 C14 -38.6(4) .
C12 C11 C13 C18 -38.4(4) .
C10 C11 C13 C18 139.5(3) .
C18 C13 C14 C15 -1.7(5) .
C11 C13 C14 C15 176.5(3) .
C13 C14 C15 C16 0.9(5) .
C14 C15 C16 C17 0.2(6) .
C15 C16 C17 C18 -0.5(6) .
C16 C17 C18 C13 -0.3(5) .
C14 C13 C18 C17 1.4(4) .
C11 C13 C18 C17 -176.8(3) .
N7 C9 C19 C20 30.6(4) .
C10 C9 C19 C20 -147.3(3) .
N7 C9 C19 C24 -149.8(3) .
C10 C9 C19 C24 32.3(4) .
C24 C19 C20 C21 -0.3(4) .
C9 C19 C20 C21 179.4(2) .
C19 C20 C21 C22 0.1(4) .
C20 C21 C22 C23 0.5(4) .
C20 C21 C22 C25 179.4(2) .
C21 C22 C23 C24 -0.9(4) .
C25 C22 C23 C24 -179.8(2) .
C22 C23 C24 C19 0.7(4) .
C20 C19 C24 C23 -0.1(4) .
C9 C19 C24 C23 -179.8(2) .
C23 C22 C25 O4 3.4(3) .
C21 C22 C25 O4 -175.5(2) .
C23 C22 C25 O3 -176.6(2) .
C21 C22 C25 O3 4.5(3) .
N1 C26 C27 N2 -0.5(3) .
N3 C29 C30 C31 0.8(4) .
N4 C29 C30 C31 179.8(3) .
C29 C30 C31 C32 -0.1(5) .
C30 C31 C32 C33 -0.9(5) .
C31 C32 C33 N3 1.4(4) .
C31 C32 C33 N2 -177.4(3) .
N4 C34 C35 N5 -0.5(3) .
N2 C28 N1 C26 0.4(3) .
N2 C28 N1 Co1 177.45(17) .
C27 C26 N1 C28 0.1(3) .
C27 C26 N1 Co1 -177.3(2) .
N1 C28 N2 C27 -0.7(3) .
N1 C28 N2 C33 174.8(2) .
C26 C27 N2 C28 0.7(3) .
C26 C27 N2 C33 -174.8(2) .
N3 C33 N2 C28 -178.5(2) .
C32 C33 N2 C28 0.4(4) .
N3 C33 N2 C27 -3.9(4) .
C32 C33 N2 C27 175.0(3) .
C32 C33 N3 C29 -0.8(4) .
N2 C33 N3 C29 178.1(2) .
C30 C29 N3 C33 -0.3(4) .
N4 C29 N3 C33 -179.4(2) .
N5 C36 N4 C34 0.2(3) .
N5 C36 N4 C29 -179.2(2) .
C35 C34 N4 C36 0.2(3) .
C35 C34 N4 C29 179.6(2) .
N3 C29 N4 C36 177.0(2) .
C30 C29 N4 C36 -2.1(4) .
N3 C29 N4 C34 -2.4(4) .
C30 C29 N4 C34 178.5(3) .
N4 C36 N5 C35 -0.5(3) .
N4 C36 N5 Co1 178.59(15) 1_665
C34 C35 N5 C36 0.6(3) .
C34 C35 N5 Co1 -178.47(19) 1_665
O5 C39 N6 C38 -178.6(5) .
O5 C39 N6 C37 -1.5(7) .
C12 C8 N7 C9 1.2(4) .
C5 C8 N7 C9 -178.9(2) .
C10 C9 N7 C8 -1.4(4) .
C19 C9 N7 C8 -179.3(2) .
O2 C1 O1 Co1 -5.2(2) 2
C2 C1 O1 Co1 173.5(2) 2
O1 C1 O2 Co1 5.0(2) 2
C2 C1 O2 Co1 -173.7(2) 2
O4 C25 O3 Co1 66.7(4) .
C22 C25 O3 Co1 -113.3(2) .
O3 C25 O4 Co1 -6.3(3) 2_556
C22 C25 O4 Co1 173.63(15) 2_556
