#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/73/7207384.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_7207384
loop_
_publ_author_name
'Song, Ping'
'Liu, Bin'
'Li, Yaoqi'
'Yang, Junzhi'
'Wang, Zheming'
'Li, Xingguo'
_publ_section_title
;
 Two pillared-layer metal--organic frameworks constructed with Co(ii),
 1,2,4,5-benzenetetracarboxylate, and 4,4′-bipyridine: syntheses,
 crystal structures, and gas adsorption properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2296
_journal_paper_doi               10.1039/c2ce05586d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C36 H38 Co2 N6 O13'
_chemical_formula_weight         880.58
_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                103.5443(10)
_cell_angle_beta                 100.8107(10)
_cell_angle_gamma                90.1909(12)
_cell_formula_units_Z            2
_cell_length_a                   8.8102(2)
_cell_length_b                   15.6323(4)
_cell_length_c                   16.3592(4)
_cell_measurement_reflns_used    22503
_cell_measurement_temperature    290
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     2148.88(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29925
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
Spek, A. L. (2009), Acta Cryst. D65, 148-155.
;
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9823
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0431
_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)+(0.0609P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                5861
_reflns_number_total             9823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce05586d.txt
_cod_data_source_block           10oct26a-squeeze
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               7207384
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
Co1 Co 0.64462(3) 0.04965(2) 0.640269(19) 0.02272(10) Uani 1 1 d . . .
Co2 Co 0.18834(4) 0.20988(2) 0.26764(2) 0.02684(11) Uani 1 1 d . . .
O1 O 0.72934(18) 0.04943(11) 0.52733(10) 0.0304(4) Uani 1 1 d . . .
O2 O 0.57765(18) -0.05243(10) 0.42621(10) 0.0255(4) Uani 1 1 d . . .
O3 O 0.41797(18) 0.19898(10) 0.32553(11) 0.0321(4) Uani 1 1 d . . .
O4 O 0.39824(17) 0.08830(10) 0.38761(10) 0.0266(4) Uani 1 1 d . . .
O5 O 0.8172(2) 0.10516(15) 0.10763(13) 0.0614(6) Uani 1 1 d . . .
O6 O 0.96493(19) 0.21379(11) 0.20079(11) 0.0345(4) Uani 1 1 d . . .
O7 O 1.12723(17) -0.03803(10) 0.30475(10) 0.0271(4) Uani 1 1 d . . .
O8 O 1.14495(18) 0.07340(10) 0.24322(10) 0.0270(4) Uani 1 1 d . . .
O9 O 0.1097(2) 0.24071(12) 0.38449(12) 0.0408(5) Uani 1 1 d . . .
N1 N 0.5620(2) 0.07968(13) -0.23717(12) 0.0276(5) Uani 1 1 d . . .
N2 N 0.6755(2) 0.18947(13) 0.65939(13) 0.0309(5) Uani 1 1 d . . .
N3 N 0.7740(3) 0.65143(13) 0.71582(15) 0.0366(5) Uani 1 1 d D . .
N4 N 0.2661(2) 0.18542(14) 0.14628(13) 0.0330(5) Uani 1 1 d D . .
N5 N 0.0608(3) 0.22454(15) 0.51057(14) 0.0427(6) Uani 1 1 d . . .
C1 C 0.6690(3) 0.01553(16) 0.45143(15) 0.0230(5) Uani 1 1 d . . .
C2 C 0.4699(3) 0.13304(15) 0.35150(15) 0.0256(5) Uani 1 1 d . . .
C3 C 0.8761(3) 0.14437(18) 0.18164(17) 0.0333(6) Uani 1 1 d . . .
C4 C 1.0756(3) 0.02952(15) 0.28127(14) 0.0238(5) Uani 1 1 d . . .
C5 C 0.7206(2) 0.05385(15) 0.38411(14) 0.0226(5) Uani 1 1 d . . .
C6 C 0.6308(3) 0.10697(15) 0.33739(15) 0.0243(5) Uani 1 1 d . . .
C7 C 0.6885(3) 0.13552(16) 0.27464(15) 0.0290(6) Uani 1 1 d . . .
H7 H 0.6295 0.1720 0.2451 0.035 Uiso 1 1 calc R . .
C8 C 0.8310(3) 0.11180(15) 0.25412(15) 0.0256(5) Uani 1 1 d . . .
C9 C 0.9201(2) 0.05831(15) 0.29988(14) 0.0238(5) Uani 1 1 d . . .
C10 C 0.8646(2) 0.03143(15) 0.36447(14) 0.0234(5) Uani 1 1 d . . .
H10 H 0.9259 -0.0028 0.3957 0.028 Uiso 1 1 calc R . .
C11 C 0.6402(4) 0.0676(2) -0.16402(19) 0.0611(10) Uani 1 1 d . . .
H11 H 0.7361 0.0431 -0.1642 0.073 Uiso 1 1 calc R . .
C12 C 0.5895(4) 0.0889(2) -0.0874(2) 0.0723(12) Uani 1 1 d . . .
H12 H 0.6523 0.0816 -0.0373 0.087 Uiso 1 1 calc R . .
C13 C 0.4433(3) 0.12142(18) -0.08583(17) 0.0403(7) Uani 1 1 d . B .
C14 C 0.3621(3) 0.1320(2) -0.16133(19) 0.0588(9) Uani 1 1 d . . .
H14 H 0.2630 0.1529 -0.1639 0.071 Uiso 1 1 calc R . .
C15 C 0.4239(3) 0.1124(2) -0.23409(18) 0.0490(8) Uani 1 1 d . . .
H15 H 0.3657 0.1227 -0.2842 0.059 Uiso 1 1 calc R . .
C16 C 0.7861(3) 0.23753(18) 0.71970(19) 0.0455(7) Uani 1 1 d . . .
H16 H 0.8516 0.2090 0.7552 0.055 Uiso 1 1 calc R . .
C17 C 0.8085(4) 0.32736(19) 0.7322(2) 0.0525(8) Uani 1 1 d . . .
H17 H 0.8880 0.3580 0.7749 0.063 Uiso 1 1 calc R . .
C18 C 0.7116(3) 0.37205(17) 0.68078(19) 0.0401(7) Uani 1 1 d . A .
C19 C 0.5997(3) 0.32179(18) 0.61758(19) 0.0443(7) Uani 1 1 d . . .
H19 H 0.5330 0.3485 0.5810 0.053 Uiso 1 1 calc R . .
C20 C 0.5862(3) 0.23247(18) 0.60826(18) 0.0422(7) Uani 1 1 d . . .
H20 H 0.5110 0.2001 0.5641 0.051 Uiso 1 1 calc R . .
C21 C 0.7334(3) 0.46881(18) 0.6927(2) 0.0454(7) Uani 1 1 d D . .
C22 C 0.8051(5) 0.5225(2) 0.7724(3) 0.0636(13) Uani 0.842(5) 1 d P A 1
H22 H 0.8400 0.4983 0.8190 0.076 Uiso 0.842(5) 1 calc PR A 1
C23 C 0.8225(5) 0.6122(2) 0.7799(3) 0.0570(12) Uani 0.842(5) 1 d P A 1
H23 H 0.8707 0.6473 0.8326 0.068 Uiso 0.842(5) 1 calc PR A 1
C24 C 0.7075(6) 0.6001(3) 0.6425(3) 0.0667(14) Uani 0.842(5) 1 d P A 1
H24 H 0.6727 0.6257 0.5969 0.080 Uiso 0.842(5) 1 calc PR A 1
C25 C 0.6860(6) 0.5098(2) 0.6290(3) 0.0711(15) Uani 0.842(5) 1 d P A 1
H25 H 0.6381 0.4768 0.5752 0.085 Uiso 0.842(5) 1 calc PR A 1
C26 C 0.8732(14) 0.5108(8) 0.7169(9) 0.041(5) Uiso 0.158(5) 1 d PD A 2
H26 H 0.9602 0.4798 0.7312 0.050 Uiso 0.158(5) 1 calc PR A 2
C27 C 0.8898(14) 0.5998(8) 0.7210(10) 0.043(5) Uiso 0.158(5) 1 d PD A 2
H27 H 0.9890 0.6242 0.7278 0.051 Uiso 0.158(5) 1 calc PR A 2
C28 C 0.6341(16) 0.6075(9) 0.6745(13) 0.050(6) Uiso 0.158(5) 1 d PD A 2
H28 H 0.5541 0.6383 0.6509 0.060 Uiso 0.158(5) 1 calc PR A 2
C29 C 0.6120(15) 0.5193(8) 0.6678(12) 0.045(5) Uiso 0.158(5) 1 d PD A 2
H29 H 0.5135 0.4926 0.6461 0.053 Uiso 0.158(5) 1 calc PR A 2
C30 C 0.3818(3) 0.14341(18) -0.00555(17) 0.0409(7) Uani 1 1 d D . .
C31 C 0.2433(4) 0.1037(2) -0.0004(2) 0.0539(10) Uani 0.867(3) 1 d P B 1
H31 H 0.1873 0.0630 -0.0474 0.065 Uiso 0.867(3) 1 calc PR B 1
C32 C 0.1904(4) 0.1263(2) 0.0767(2) 0.0508(10) Uani 0.867(3) 1 d P B 1
H32 H 0.0985 0.0993 0.0802 0.061 Uiso 0.867(3) 1 calc PR B 1
C33 C 0.3965(3) 0.2226(2) 0.13895(19) 0.0375(8) Uani 0.867(3) 1 d P B 1
H33 H 0.4487 0.2651 0.1857 0.045 Uiso 0.867(3) 1 calc PR B 1
C34 C 0.4597(4) 0.2021(2) 0.0660(2) 0.0474(10) Uani 0.867(3) 1 d P B 1
H34 H 0.5546 0.2279 0.0655 0.057 Uiso 0.867(3) 1 calc PR B 1
C35 C 0.4044(16) 0.0918(9) 0.0523(9) 0.046(6) Uiso 0.133(3) 1 d PD B 2
H35 H 0.4541 0.0394 0.0392 0.056 Uiso 0.133(3) 1 calc PR B 2
C36 C 0.3555(17) 0.1153(9) 0.1291(8) 0.030(5) Uiso 0.133(3) 1 d PD B 2
H36 H 0.3841 0.0828 0.1699 0.036 Uiso 0.133(3) 1 calc PR B 2
C37 C 0.267(2) 0.2429(10) 0.1000(10) 0.043(6) Uiso 0.133(3) 1 d PD B 2
H37 H 0.2262 0.2973 0.1178 0.051 Uiso 0.133(3) 1 calc PR B 2
C38 C 0.328(2) 0.2264(9) 0.0250(10) 0.041(5) Uiso 0.133(3) 1 d PD B 2
H38 H 0.3317 0.2704 -0.0043 0.050 Uiso 0.133(3) 1 calc PR B 2
C39 C 0.1405(3) 0.21055(17) 0.44836(17) 0.0374(7) Uani 1 1 d . . .
H39 H 0.2255 0.1756 0.4531 0.045 Uiso 1 1 calc R . .
C40 C 0.0954(4) 0.1868(2) 0.5834(2) 0.0754(11) Uani 1 1 d . . .
H40A H 0.0230 0.2057 0.6204 0.113 Uiso 1 1 calc R . .
H40B H 0.1984 0.2057 0.6142 0.113 Uiso 1 1 calc R . .
H40C H 0.0879 0.1237 0.5645 0.113 Uiso 1 1 calc R . .
C41 C -0.0777(4) 0.2737(3) 0.5047(2) 0.0808(12) Uani 1 1 d . . .
H41A H -0.1209 0.2772 0.5550 0.121 Uiso 1 1 calc R . .
H41B H -0.1518 0.2445 0.4549 0.121 Uiso 1 1 calc R . .
H41C H -0.0527 0.3320 0.5003 0.121 Uiso 1 1 calc 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'
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 Co1 O7 173.88(6) 2_656 2_756
O2 Co1 O4 85.54(6) 2_656 2_656
O7 Co1 O4 91.21(6) 2_756 2_656
O2 Co1 O1 89.49(6) 2_656 .
O7 Co1 O1 85.65(6) 2_756 .
O4 Co1 O1 95.47(6) 2_656 .
O2 Co1 N2 90.51(7) 2_656 .
O7 Co1 N2 92.52(7) 2_756 .
O4 Co1 N2 175.49(7) 2_656 .
O1 Co1 N2 82.30(7) . .
O2 Co1 N1 90.56(7) 2_656 1_556
O7 Co1 N1 94.96(7) 2_756 1_556
O4 Co1 N1 96.32(7) 2_656 1_556
O1 Co1 N1 168.18(7) . 1_556
N2 Co1 N1 85.88(7) . 1_556
O6 Co2 O3 175.11(6) 1_455 .
O6 Co2 O8 86.33(7) 1_455 1_455
O3 Co2 O8 91.27(6) . 1_455
O6 Co2 O9 90.45(7) 1_455 .
O3 Co2 O9 94.04(7) . .
O8 Co2 O9 95.80(6) 1_455 .
O6 Co2 N3 91.08(8) 1_455 2_666
O3 Co2 N3 91.12(8) . 2_666
O8 Co2 N3 176.34(8) 1_455 2_666
O9 Co2 N3 86.80(8) . 2_666
O6 Co2 N4 88.28(7) 1_455 .
O3 Co2 N4 87.34(7) . .
O8 Co2 N4 87.07(7) 1_455 .
O9 Co2 N4 176.78(7) . .
N3 Co2 N4 90.27(8) 2_666 .
C1 O1 Co1 129.07(15) . .
C1 O2 Co1 122.12(14) . 2_656
C2 O3 Co2 125.05(15) . .
C2 O4 Co1 129.48(14) . 2_656
C3 O6 Co2 118.41(15) . 1_655
C4 O7 Co1 124.37(15) . 2_756
C4 O8 Co2 129.99(14) . 1_655
C39 O9 Co2 131.38(16) . .
C11 N1 C15 115.4(2) . .
C11 N1 Co1 124.97(16) . 1_554
C15 N1 Co1 119.63(17) . 1_554
C16 N2 C20 116.6(2) . .
C16 N2 Co1 122.64(17) . .
C20 N2 Co1 120.76(18) . .
C27 N3 C24 90.7(7) . .
C27 N3 C23 54.1(7) . .
C24 N3 C23 116.4(3) . .
C27 N3 C28 113.7(8) . .
C24 N3 C28 38.8(8) . .
C23 N3 C28 104.0(8) . .
C27 N3 Co2 121.2(6) . 2_666
C24 N3 Co2 122.2(2) . 2_666
C23 N3 Co2 121.3(2) . 2_666
C28 N3 Co2 122.3(6) . 2_666
C37 N4 C33 58.0(8) . .
C37 N4 C32 89.7(8) . .
C33 N4 C32 116.7(2) . .
C37 N4 C36 116.4(8) . .
C33 N4 C36 77.5(6) . .
C32 N4 C36 71.3(7) . .
C37 N4 Co2 124.8(6) . .
C33 N4 Co2 121.59(19) . .
C32 N4 Co2 121.46(18) . .
C36 N4 Co2 116.5(5) . .
C39 N5 C40 123.6(2) . .
C39 N5 C41 120.7(2) . .
C40 N5 C41 115.5(2) . .
O1 C1 O2 125.2(2) . .
O1 C1 C5 116.8(2) . .
O2 C1 C5 117.8(2) . .
O4 C2 O3 124.5(2) . .
O4 C2 C6 118.6(2) . .
O3 C2 C6 116.95(19) . .
O5 C3 O6 124.2(2) . .
O5 C3 C8 117.7(2) . .
O6 C3 C8 117.9(2) . .
O8 C4 O7 124.2(2) . .
O8 C4 C9 118.3(2) . .
O7 C4 C9 117.53(19) . .
C10 C5 C6 118.0(2) . .
C10 C5 C1 117.27(19) . .
C6 C5 C1 124.62(19) . .
C7 C6 C5 119.3(2) . .
C7 C6 C2 118.2(2) . .
C5 C6 C2 122.50(19) . .
C6 C7 C8 122.6(2) . .
C6 C7 H7 118.7 . .
C8 C7 H7 118.7 . .
C7 C8 C9 118.3(2) . .
C7 C8 C3 116.8(2) . .
C9 C8 C3 124.8(2) . .
C10 C9 C8 119.3(2) . .
C10 C9 C4 119.1(2) . .
C8 C9 C4 121.52(19) . .
C9 C10 C5 122.4(2) . .
C9 C10 H10 118.8 . .
C5 C10 H10 118.8 . .
N1 C11 C12 124.5(3) . .
N1 C11 H11 117.7 . .
C12 C11 H11 117.7 . .
C11 C12 C13 119.1(3) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C14 C13 C12 116.2(2) . .
C14 C13 C30 122.5(2) . .
C12 C13 C30 121.3(3) . .
C13 C14 C15 120.9(3) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
N1 C15 C14 123.8(3) . .
N1 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
N2 C16 C17 123.3(3) . .
N2 C16 H16 118.3 . .
C17 C16 H16 118.3 . .
C16 C17 C18 119.8(3) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 116.6(3) . .
C19 C18 C21 122.5(3) . .
C17 C18 C21 120.9(3) . .
C20 C19 C18 120.3(3) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
N2 C20 C19 123.5(3) . .
N2 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
C26 C21 C25 94.3(6) . .
C26 C21 C29 115.4(7) . .
C25 C21 C29 42.0(8) . .
C26 C21 C22 49.9(6) . .
C25 C21 C22 116.6(3) . .
C29 C21 C22 101.6(7) . .
C26 C21 C18 122.5(6) . .
C25 C21 C18 122.5(3) . .
C29 C21 C18 121.5(6) . .
C22 C21 C18 120.8(3) . .
C23 C22 C21 118.4(3) . .
C23 C22 H22 120.8 . .
C21 C22 H22 120.8 . .
N3 C23 C22 124.0(3) . .
N3 C23 H23 118.0 . .
C22 C23 H23 118.0 . .
N3 C24 C25 123.7(4) . .
N3 C24 H24 118.2 . .
C25 C24 H24 118.2 . .
C21 C25 C24 120.9(4) . .
C21 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C21 C26 C27 120.8(10) . .
C21 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
N3 C27 C26 123.7(11) . .
N3 C27 H27 118.1 . .
C26 C27 H27 118.1 . .
C29 C28 N3 120.8(11) . .
C29 C28 H28 119.6 . .
N3 C28 H28 119.6 . .
C28 C29 C21 121.4(11) . .
C28 C29 H29 119.3 . .
C21 C29 H29 119.3 . .
C35 C30 C34 79.0(6) . .
C35 C30 C31 68.4(6) . .
C34 C30 C31 118.0(3) . .
C35 C30 C38 114.6(7) . .
C34 C30 C38 57.6(8) . .
C31 C30 C38 90.2(8) . .
C35 C30 C13 122.0(6) . .
C34 C30 C13 121.4(3) . .
C31 C30 C13 120.7(3) . .
C38 C30 C13 121.9(6) . .
C30 C31 C32 118.5(3) . .
C30 C31 H31 120.8 . .
C32 C31 H31 120.8 . .
N4 C32 C31 123.2(3) . .
N4 C32 H32 118.4 . .
C31 C32 H32 118.4 . .
N4 C33 C34 123.9(3) . .
N4 C33 H33 118.1 . .
C34 C33 H33 118.1 . .
C30 C34 C33 119.6(3) . .
C30 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C30 C35 C36 121.8(11) . .
C30 C35 H35 119.1 . .
C36 C35 H35 119.1 . .
N4 C36 C35 120.9(11) . .
N4 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
N4 C37 C38 123.0(11) . .
N4 C37 H37 118.5 . .
C38 C37 H37 118.5 . .
C37 C38 C30 119.5(11) . .
C37 C38 H38 120.2 . .
C30 C38 H38 120.2 . .
O9 C39 N5 124.2(2) . .
O9 C39 H39 117.9 . .
N5 C39 H39 117.9 . .
N5 C40 H40A 109.5 . .
N5 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N5 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N5 C41 H41A 109.5 . .
N5 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N5 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0598(16) 2_656
Co1 O7 2.0696(15) 2_756
Co1 O4 2.1143(15) 2_656
Co1 O1 2.1177(15) .
Co1 N2 2.143(2) .
Co1 N1 2.2089(18) 1_556
Co2 O6 2.0732(17) 1_455
Co2 O3 2.0924(16) .
Co2 O8 2.0965(15) 1_455
Co2 O9 2.1057(16) .
Co2 N3 2.138(2) 2_666
Co2 N4 2.1709(19) .
O1 C1 1.244(3) .
O2 C1 1.269(3) .
O2 Co1 2.0598(16) 2_656
O3 C2 1.260(3) .
O4 C2 1.252(3) .
O4 Co1 2.1143(15) 2_656
O5 C3 1.235(3) .
O6 C3 1.277(3) .
O6 Co2 2.0732(17) 1_655
O7 C4 1.264(3) .
O7 Co1 2.0696(15) 2_756
O8 C4 1.254(2) .
O8 Co2 2.0965(15) 1_655
O9 C39 1.230(3) .
N1 C11 1.319(3) .
N1 C15 1.326(3) .
N1 Co1 2.2089(18) 1_554
N2 C16 1.333(3) .
N2 C20 1.338(3) .
N3 C27 1.306(12) .
N3 C24 1.307(4) .
N3 C23 1.339(4) .
N3 C28 1.383(13) .
N3 Co2 2.138(2) 2_666
N4 C37 1.304(13) .
N4 C33 1.324(3) .
N4 C32 1.346(4) .
N4 C36 1.358(12) .
N5 C39 1.320(3) .
N5 C40 1.434(4) .
N5 C41 1.444(4) .
C1 C5 1.508(3) .
C2 C6 1.520(3) .
C3 C8 1.510(3) .
C4 C9 1.506(3) .
C5 C10 1.393(3) .
C5 C6 1.405(3) .
C6 C7 1.386(3) .
C7 C8 1.390(3) .
C7 H7 0.9300 .
C8 C9 1.397(3) .
C9 C10 1.390(3) .
C10 H10 0.9300 .
C11 C12 1.378(4) .
C11 H11 0.9300 .
C12 C13 1.388(4) .
C12 H12 0.9300 .
C13 C14 1.353(4) .
C13 C30 1.481(3) .
C14 C15 1.371(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.379(4) .
C16 H16 0.9300 .
C17 C18 1.391(4) .
C17 H17 0.9300 .
C18 C19 1.375(4) .
C18 C21 1.486(4) .
C19 C20 1.371(4) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C26 1.340(12) .
C21 C25 1.350(4) .
C21 C29 1.388(12) .
C21 C22 1.407(5) .
C22 C23 1.384(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.384(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.383(14) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.367(14) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C35 1.368(13) .
C30 C34 1.369(4) .
C30 C31 1.393(4) .
C30 C38 1.397(13) .
C31 C32 1.395(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.381(4) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.374(14) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.397(14) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.027 0.500 0.995 685 73 ' '
