#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/05/1520530.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_1520530
loop_
_publ_author_name
'Aggarwal, Himanshu'
'Das, Raj Kumar'
'Bhatt, Prashant M.'
'Barbour, Leonard J.'
_publ_section_title
;
 Isolation of a structural intermediate during switching of degree of
 interpenetration in a metal--organic framework
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              4986
_journal_paper_doi               10.1039/C5SC01796C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C34 H20 Co2 N2 O8, C17 H10 Co N O4'
_chemical_formula_sum            'C51 H30 Co3 N3 O12'
_chemical_formula_weight         1053.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.243(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0391(8)
_cell_length_b                   20.0278(10)
_cell_length_c                   13.8334(7)
_cell_measurement_reflns_used    5294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.25
_cell_volume                     4692.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43655
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.8686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         11692
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0653P)²+17.3357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                7214
_reflns_number_total             11692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01796c2.cif
_cod_data_source_block           LJB_3fa_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520525--1520530.cif.
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1520530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Co1 Co -0.32762(5) 0.3598(2) 0.24000(6) 0.01271(19) Uani 1 1 d .
O1 O -0.2445(4) 0.2866(3) 0.2672(5) 0.0133(14) Uani 1 1 d .
C1 C -0.2276(5) 0.2643(5) 0.3526(8) 0.0170(15) Uani 1 1 d U
Co2 Co -0.33502(5) 0.3585(2) 0.43112(6) 0.01265(19) Uani 1 1 d .
O2 O -0.2492(4) 0.2856(4) 0.4306(5) 0.0191(16) Uani 1 1 d U
C2 C -0.1771(3) 0.2031(4) 0.3621(6) 0.0175(7) Uani 1 1 d D
Co3 Co -0.00331(6) 0.3284(2) 0.09506(8) 0.0108(2) Uani 1 1 d .
O3 O 0.0918(4) -0.0673(4) 0.2445(5) 0.0196(15) Uani 1 1 d .
C3 C -0.1287(3) 0.1885(3) 0.2898(6) 0.0138(14) Uani 1 1 d D
H3 H -0.1264 0.2184 0.2369 0.017 Uiso 1 1 calc R
O4 O 0.0795(4) -0.0718(4) 0.4023(5) 0.0197(16) Uani 1 1 d .
C4 C -0.0832(4) 0.1296(3) 0.2950(6) 0.0175(7) Uani 1 1 d D
O5 O -0.2419(4) 0.4281(4) 0.2689(5) 0.0206(16) Uani 1 1 d .
C5 C -0.0870(4) 0.0847(4) 0.3753(6) 0.0175(7) Uani 1 1 d D
O6 O -0.2549(4) 0.4317(4) 0.4274(5) 0.0199(16) Uani 1 1 d .
C6 C -0.1357(4) 0.0992(4) 0.4480(6) 0.0175(7) Uani 1 1 d D
H6 H -0.1382 0.0695 0.5010 0.021 Uiso 1 1 calc R
O7 O 0.0876(4) 0.7866(4) 0.2426(6) 0.0232(16) Uani 1 1 d .
C7 C -0.1792(4) 0.1561(4) 0.4420(6) 0.0175(7) Uani 1 1 d D
H7 H -0.2120 0.1656 0.4916 0.021 Uiso 1 1 calc R
O8 O 0.0812(4) 0.7865(4) 0.4054(5) 0.0170(15) Uani 1 1 d .
C8 C -0.0340(4) 0.1139(4) 0.2231(6) 0.0209(19) Uani 1 1 d D
H8 H -0.0312 0.1435 0.1699 0.025 Uiso 1 1 calc R
O9 O -0.0816(4) 0.3966(4) -0.0946(5) 0.0174(15) Uani 1 1 d .
C9 C 0.0097(5) 0.0572(4) 0.2285(6) 0.022(2) Uani 1 1 d D
H9 H 0.0426 0.0475 0.1791 0.027 Uiso 1 1 calc R
O10 O -0.0842(4) 0.4007(4) 0.0656(5) 0.0196(16) Uani 1 1 d .
C10 C 0.0064(4) 0.0118(4) 0.3084(7) 0.0190(18) Uani 1 1 d D
O11 O -0.4091(4) 0.7585(3) -0.0678(5) 0.0144(15) Uani 1 1 d .
C11 C -0.0402(4) 0.0256(4) 0.3782(7) 0.023(2) Uani 1 1 d D
H11 H -0.0420 -0.0047 0.4307 0.028 Uiso 1 1 calc R
O12 O -0.4229(4) 0.7518(4) 0.0923(5) 0.0180(15) Uani 1 1 d .
C12 C 0.0624(5) -0.0461(5) 0.3190(7) 0.0155(15) Uani 1 1 d D
C13 C -0.2256(5) 0.4549(5) 0.3523(7) 0.0155(15) Uani 1 1 d D
C14 C -0.1714(5) 0.5142(4) 0.3620(8) 0.0222(14) Uani 1 1 d D
C15 C -0.1256(5) 0.5284(4) 0.2919(8) 0.0222(14) Uani 1 1 d .
H15 H -0.1250 0.4982 0.2391 0.027 Uiso 1 1 calc R
C16 C -0.0777(5) 0.5870(4) 0.2932(7) 0.0211(15) Uani 1 1 d .
C17 C -0.0806(5) 0.6309(4) 0.3748(7) 0.0179(14) Uani 1 1 d U
C18 C -0.1295(5) 0.6114(5) 0.4491(7) 0.024(2) Uani 1 1 d U
H18 H -0.1312 0.6392 0.5044 0.029 Uiso 1 1 calc R
C19 C -0.1732(6) 0.5541(5) 0.4418(8) 0.026(2) Uani 1 1 d .
H19 H -0.2046 0.5421 0.4917 0.032 Uiso 1 1 calc R
C20 C -0.0265(6) 0.6027(5) 0.2233(7) 0.034(2) Uani 1 1 d .
H20 H -0.0221 0.5724 0.1712 0.041 Uiso 1 1 calc R
C21 C 0.0162(6) 0.6590(5) 0.2279(7) 0.033(2) Uani 1 1 d .
H21 H 0.0480 0.6698 0.1778 0.040 Uiso 1 1 calc R
C22 C 0.0134(5) 0.7031(5) 0.3096(7) 0.0165(15) Uani 1 1 d .
C23 C -0.0357(5) 0.6895(4) 0.3801(7) 0.0189(16) Uani 1 1 d .
H23 H -0.0391 0.7199 0.4322 0.023 Uiso 1 1 calc R
C24 C 0.0646(5) 0.7643(5) 0.3188(8) 0.0190(16) Uani 1 1 d .
N1 N -0.3278(2) 0.3635(4) 0.0915(2) 0.0233(6) Uani 1 1 d G
C25 C -0.3857(2) 0.3991(3) 0.0346(3) 0.0233(6) Uani 1 1 d G
H25 H -0.4251 0.4226 0.0645 0.028 Uiso 1 1 calc R
C26 C -0.3859(2) 0.4004(3) -0.0658(3) 0.0233(6) Uani 1 1 d G
H26 H -0.4254 0.4248 -0.1047 0.028 Uiso 1 1 calc R
C27 C -0.3282(3) 0.3661(4) -0.1095(2) 0.0233(6) Uani 1 1 d G
C28 C -0.2703(2) 0.3305(4) -0.0526(3) 0.0225(15) Uani 1 1 d G
H28 H -0.2308 0.3070 -0.0824 0.027 Uiso 1 1 calc R
C29 C -0.2701(2) 0.3292(4) 0.0479(3) 0.0233(6) Uani 1 1 d G
H29 H -0.2305 0.3049 0.0868 0.028 Uiso 1 1 calc R
C30 C -0.3292(2) 0.3664(3) -0.21930(17) 0.0187(5) Uani 1 1 d G
C31 C -0.25953(17) 0.3721(3) -0.2623(2) 0.0187(5) Uani 1 1 d G
H31 H -0.2107 0.3775 -0.2229 0.022 Uiso 1 1 calc R
C32 C -0.26128(16) 0.3700(3) -0.3630(2) 0.0187(5) Uani 1 1 d G
H32 H -0.2136 0.3739 -0.3924 0.022 Uiso 1 1 calc R
N2 N -0.3328(2) 0.3622(4) -0.42059(17) 0.0187(5) Uani 1 1 d G
C33 C -0.40247(16) 0.3565(4) -0.3776(2) 0.0187(5) Uani 1 1 d G
H33 H -0.4513 0.3511 -0.4170 0.022 Uiso 1 1 calc R
C34 C -0.40072(17) 0.3586(4) -0.2769(2) 0.0173(12) Uani 1 1 d G
H34 H -0.4484 0.3547 -0.2475 0.021 Uiso 1 1 calc R
C35 C -0.1051(6) 0.4234(5) -0.0176(8) 0.0198(7) Uani 1 1 d .
C36 C -0.1584(5) 0.4820(5) -0.0284(7) 0.0198(7) Uani 1 1 d .
C37 C -0.1616(5) 0.5206(5) -0.1129(6) 0.0198(7) Uani 1 1 d .
H37 H -0.1321 0.5080 -0.1643 0.024 Uiso 1 1 calc R
C38 C -0.2086(5) 0.5775(5) -0.1209(6) 0.0198(7) Uani 1 1 d .
H38 H -0.2116 0.6035 -0.1786 0.024 Uiso 1 1 calc R
C39 C -0.2527(5) 0.5975(4) -0.0432(6) 0.0198(7) Uani 1 1 d .
C40 C -0.2502(5) 0.5565(4) 0.0397(7) 0.0198(7) Uani 1 1 d .
C41 C -0.2024(5) 0.4985(4) 0.0450(7) 0.0198(7) Uani 1 1 d U
H41 H -0.2009 0.4706 0.1007 0.024 Uiso 1 1 calc R
C42 C -0.2991(5) 0.6555(4) -0.0504(6) 0.0178(15) Uani 1 1 d .
H42 H -0.2999 0.6830 -0.1064 0.021 Uiso 1 1 calc R
C43 C -0.3443(5) 0.6731(4) 0.0243(6) 0.0102(14) Uani 1 1 d .
C44 C -0.3399(5) 0.6314(5) 0.1092(7) 0.0192(19) Uani 1 1 d .
H44 H -0.3686 0.6436 0.1617 0.023 Uiso 1 1 calc R
C45 C -0.2954(5) 0.5748(5) 0.1156(7) 0.0213(19) Uani 1 1 d .
H45 H -0.2946 0.5473 0.1717 0.026 Uiso 1 1 calc R
C46 C -0.3960(5) 0.7328(4) 0.0156(7) 0.0130(10) Uani 1 1 d U
N3 N -0.0018(2) 0.3258(3) 0.2451(2) 0.0196(6) Uani 1 1 d G
C47 C -0.0655(2) 0.3520(3) 0.2874(3) 0.0130(10) Uani 1 1 d G
H47 H -0.1094 0.3699 0.2476 0.016 Uiso 1 1 calc R
C48 C -0.0648(2) 0.3520(3) 0.3880(3) 0.0196(6) Uani 1 1 d G
H48 H -0.1084 0.3698 0.4169 0.024 Uiso 1 1 calc R
C49 C -0.0005(3) 0.3258(3) 0.4462(2) 0.0196(6) Uani 1 1 d G
C50 C 0.0631(2) 0.2996(3) 0.4038(3) 0.0196(6) Uani 1 1 d G
H50 H 0.1071 0.2818 0.4436 0.024 Uiso 1 1 calc R
C51 C 0.0625(2) 0.2997(3) 0.3033(3) 0.0196(6) Uani 1 1 d G
H51 H 0.1060 0.2818 0.2743 0.024 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'
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'
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
O5 Co1 O3 89.0(3) . 3_455
O5 Co1 O7 167.5(3) . 3_445
O3 Co1 O7 91.91(19) 3_455 3_445
O5 Co1 O1 88.73(19) . .
O3 Co1 O1 167.7(3) 3_455 .
O7 Co1 O1 87.7(3) 3_445 .
O5 Co1 N1 95.5(3) . .
O3 Co1 N1 94.5(2) 3_455 .
O7 Co1 N1 96.8(3) 3_445 .
O1 Co1 N1 97.8(2) . .
O5 Co1 Co2 85.5(2) . .
O3 Co1 Co2 82.5(2) 3_455 .
O7 Co1 Co2 82.3(2) 3_445 .
O1 Co1 Co2 85.2(2) . .
N1 Co1 Co2 176.83(12) . .
C1 O1 Co1 120.5(6) . .
O2 C1 O1 128.6(8) . .
O2 C1 C2 115.2(8) . .
O1 C1 C2 116.2(8) . .
O4 Co2 O6 88.2(3) 3_455 .
O4 Co2 O8 88.75(19) 3_455 3_445
O6 Co2 O8 168.5(3) . 3_445
O4 Co2 N2 96.1(9) 3_455 1_556
O6 Co2 N2 93.5(9) . 1_556
O8 Co2 N2 97.9(9) 3_445 1_556
O4 Co2 O2 168.5(3) 3_455 .
O6 Co2 O2 91.84(19) . .
O8 Co2 O2 89.0(3) 3_445 .
N2 Co2 O2 95.3(9) 1_556 .
O4 Co2 Co1 84.8(2) 3_455 .
O6 Co2 Co1 82.0(2) . .
O8 Co2 Co1 86.6(2) 3_445 .
N2 Co2 Co1 175.4(8) 1_556 .
O2 Co2 Co1 83.8(2) . .
C1 O2 Co2 121.3(6) . .
C3 C2 C7 118.4(7) . .
C3 C2 C1 119.2(8) . .
C7 C2 C1 122.3(8) . .
O9 Co3 O10 89.3(3) 2 .
O9 Co3 O12 91.5(2) 2 3_545
O10 Co3 O12 167.3(3) . 3_545
O9 Co3 O11 169.3(3) 2 4_445
O10 Co3 O11 89.2(2) . 4_445
O12 Co3 O11 87.7(3) 3_545 4_445
O9 Co3 N3 95.2(2) 2 .
O10 Co3 N3 98.9(3) . .
O12 Co3 N3 93.7(2) 3_545 .
O11 Co3 N3 95.5(2) 4_445 .
O9 Co3 Co3 83.5(2) 2 2
O10 Co3 Co3 84.3(2) . 2
O12 Co3 Co3 83.2(2) 3_545 2
O11 Co3 Co3 85.8(2) 4_445 2
N3 Co3 Co3 176.58(13) . 2
C12 O3 Co1 126.9(6) . 3_545
C2 C3 C4 120.2(9) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C12 O4 Co2 123.3(6) . 3_545
C3 C4 C8 121.3(9) . .
C3 C4 C5 119.5(7) . .
C8 C4 C5 119.2(6) . .
C13 O5 Co1 123.2(6) . .
C6 C5 C11 121.8(9) . .
C6 C5 C4 120.3(7) . .
C11 C5 C4 118.0(7) . .
C13 O6 Co2 127.5(6) . .
C7 C6 C5 119.5(8) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C24 O7 Co1 123.8(7) . 3
C6 C7 C2 122.0(8) . .
C6 C7 H7 119.0 . .
C2 C7 H7 119.0 . .
C24 O8 Co2 119.4(6) . 3
C9 C8 C4 121.0(9) . .
C9 C8 H8 119.5 . .
C4 C8 H8 119.5 . .
C35 O9 Co3 125.3(6) . 2
C8 C9 C10 120.4(9) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C35 O10 Co3 124.6(6) . .
C11 C10 C9 119.8(8) . .
C11 C10 C12 120.6(9) . .
C9 C10 C12 119.2(8) . .
C46 O11 Co3 120.0(6) . 4_455
C10 C11 C5 121.7(9) . .
C10 C11 H11 119.2 . .
C5 C11 H11 119.2 . .
C46 O12 Co3 123.0(6) . 3_455
O4 C12 O3 122.0(8) . .
O4 C12 C10 119.0(8) . .
O3 C12 C10 119.0(8) . .
O5 C13 O6 120.9(8) . .
O5 C13 C14 119.0(8) . .
O6 C13 C14 120.1(8) . .
C15 C14 C19 121.8(9) . .
C15 C14 C13 120.2(9) . .
C19 C14 C13 117.9(9) . .
C14 C15 C16 122.8(9) . .
C14 C15 H15 118.6 . .
C16 C15 H15 118.6 . .
C20 C16 C15 124.8(9) . .
C20 C16 C17 118.8(8) . .
C15 C16 C17 116.4(8) . .
C23 C17 C16 119.3(8) . .
C23 C17 C18 122.9(9) . .
C16 C17 C18 117.8(7) . .
C19 C18 C17 121.7(9) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C18 C19 C14 119.4(10) . .
C18 C19 H19 120.3 . .
C14 C19 H19 120.3 . .
C21 C20 C16 121.9(9) . .
C21 C20 H20 119.0 . .
C16 C20 H20 119.0 . .
C20 C21 C22 119.3(9) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C23 C22 C21 120.6(8) . .
C23 C22 C24 119.6(9) . .
C21 C22 C24 119.8(9) . .
C22 C23 C17 119.9(9) . .
C22 C23 H23 120.0 . .
C17 C23 H23 120.0 . .
O7 C24 O8 127.4(9) . .
O7 C24 C22 117.1(9) . .
O8 C24 C22 115.5(9) . .
C25 N1 C29 120.0 . .
C25 N1 Co1 120.5(2) . .
C29 N1 Co1 119.5(2) . .
N1 C25 C26 120.0 . .
N1 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 C30 120.0(3) . .
C26 C27 C30 120.0(3) . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 N1 120.0 . .
C28 C29 H29 120.0 . .
N1 C29 H29 120.0 . .
C31 C30 C34 120.0 . .
C31 C30 C27 120.7(3) . .
C34 C30 C27 119.2(3) . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
N2 C32 C31 120.0 . .
N2 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 N2 C33 120.0 . .
C32 N2 Co2 119.89(19) . 1_554
C33 N2 Co2 120.11(19) . 1_554
C34 C33 N2 120.0 . .
C34 C33 H33 120.0 . .
N2 C33 H33 120.0 . .
C33 C34 C30 120.0 . .
C33 C34 H34 120.0 . .
C30 C34 H34 120.0 . .
O10 C35 O9 121.5(8) . .
O10 C35 C36 119.4(9) . .
O9 C35 C36 119.1(8) . .
C41 C36 C37 120.8(9) . .
C41 C36 C35 119.8(9) . .
C37 C36 C35 119.4(9) . .
C38 C37 C36 119.4(8) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
C37 C38 C39 120.8(8) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C40 C39 C42 120.5(7) . .
C40 C39 C38 118.5(7) . .
C42 C39 C38 121.0(8) . .
C45 C40 C41 122.0(9) . .
C45 C40 C39 118.9(7) . .
C41 C40 C39 119.2(8) . .
C36 C41 C40 121.2(9) . .
C36 C41 H41 119.4 . .
C40 C41 H41 119.4 . .
C43 C42 C39 120.5(8) . .
C43 C42 H42 119.8 . .
C39 C42 H42 119.8 . .
C42 C43 C44 118.3(7) . .
C42 C43 C46 120.9(8) . .
C44 C43 C46 120.9(8) . .
C45 C44 C43 121.1(9) . .
C45 C44 H44 119.5 . .
C43 C44 H44 119.5 . .
C44 C45 C40 120.7(9) . .
C44 C45 H45 119.6 . .
C40 C45 H45 119.6 . .
O12 C46 O11 127.0(8) . .
O12 C46 C43 116.3(8) . .
O11 C46 C43 116.6(8) . .
C47 N3 C51 120.0 . .
C47 N3 Co3 119.2(2) . .
C51 N3 Co3 120.8(2) . .
C48 C47 N3 120.0 . .
C48 C47 H47 120.0 . .
N3 C47 H47 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C47 C48 H48 120.0 . .
C48 C49 C50 120.0 . .
C48 C49 C49 120.2(5) . 2_556
C50 C49 C49 119.8(5) . 2_556
C51 C50 C49 120.0 . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 N3 120.0 . .
C50 C51 H51 120.0 . .
N3 C51 H51 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.010(7) .
Co1 O3 2.010(7) 3_455
Co1 O7 2.061(7) 3_445
Co1 O1 2.044(6) .
Co1 N1 2.055(3) .
Co1 Co2 2.6606(12) .
O1 C1 1.267(12) .
C1 O2 1.252(13) .
C1 C2 1.495(11) .
Co2 O4 2.024(7) 3_455
Co2 O6 2.007(7) .
Co2 O8 2.033(6) 3_445
Co2 N2 2.049(3) 1_556
Co2 O2 2.067(6) .
C2 C3 1.394(12) .
C2 C7 1.455(12) .
Co3 O9 1.990(6) 2
Co3 O10 2.010(6) .
Co3 O12 2.060(6) 3_545
Co3 O11 2.051(6) 4_445
Co3 N3 2.073(3) .
Co3 Co3 2.645(2) 2
O3 C12 1.267(12) .
O3 Co1 2.010(7) 3_545
C3 C4 1.409(11) .
C3 H3 0.9500 .
O4 C12 1.268(11) .
O4 Co2 2.024(7) 3_545
C4 C8 1.404(13) .
C4 C5 1.437(8) .
O5 C13 1.275(11) .
C5 C6 1.402(12) .
C5 C11 1.424(12) .
O6 C13 1.287(12) .
C6 C7 1.357(11) .
C6 H6 0.9500 .
O7 C24 1.246(13) .
O7 Co1 2.061(7) 3
C7 H7 0.9500 .
O8 C24 1.281(12) .
O8 Co2 2.033(6) 3
C8 C9 1.355(12) .
C8 H8 0.9500 .
O9 C35 1.295(12) .
O9 Co3 1.990(6) 2
C9 C10 1.438(13) .
C9 H9 0.9500 .
O10 C35 1.253(12) .
C10 C11 1.344(14) .
C10 C12 1.498(10) .
O11 C46 1.262(11) .
O11 Co3 2.051(6) 4_455
C11 H11 0.9500 .
O12 C46 1.259(12) .
O12 Co3 2.059(6) 3_455
C13 C14 1.503(10) .
C14 C15 1.339(15) .
C14 C19 1.365(14) .
C15 C16 1.428(12) .
C15 H15 0.9500 .
C16 C20 1.407(14) .
C16 C17 1.435(9) .
C17 C23 1.398(12) .
C17 C18 1.445(13) .
C18 C19 1.367(12) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.341(13) .
C20 H20 0.9500 .
C21 C22 1.439(14) .
C21 H21 0.9500 .
C22 C23 1.379(13) .
C22 C24 1.502(12) .
C23 H23 0.9500 .
N1 C25 1.3900 .
N1 C29 1.3900 .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 C27 1.3900 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 C30 1.517(4) .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 C34 1.3900 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 N2 1.3900 .
C32 H32 0.9500 .
N2 C33 1.3900 .
N2 Co2 2.049(3) 1_554
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.481(12) .
C36 C41 1.368(14) .
C36 C37 1.396(13) .
C37 C38 1.392(11) .
C37 H37 0.9500 .
C38 C39 1.433(12) .
C38 H38 0.9500 .
C39 C40 1.407(9) .
C39 C42 1.403(12) .
C40 C45 1.416(14) .
C40 C41 1.415(12) .
C41 H41 0.9500 .
C42 C43 1.400(12) .
C42 H42 0.9500 .
C43 C44 1.436(12) .
C43 C46 1.482(10) .
C44 C45 1.363(12) .
C44 H44 0.9500 .
C45 H45 0.9500 .
N3 C47 1.3900 .
N3 C51 1.3900 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 C49 1.487(6) 2_556
C50 C51 1.3900 .
C50 H50 0.9500 .
C51 H51 0.9500 .
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
O5 Co1 O1 C1 88.7(7) . .
O3 Co1 O1 C1 9.1(17) 3_455 .
O7 Co1 O1 C1 -79.4(7) 3_445 .
N1 Co1 O1 C1 -175.9(7) . .
Co2 Co1 O1 C1 3.1(6) . .
Co1 O1 C1 O2 -8.5(14) . .
Co1 O1 C1 C2 169.6(5) . .
O5 Co1 Co2 O4 93.1(3) . 3_455
O3 Co1 Co2 O4 3.5(3) 3_455 3_455
O7 Co1 Co2 O4 -89.5(3) 3_445 3_455
O1 Co1 Co2 O4 -177.8(3) . 3_455
N1 Co1 Co2 O4 -14(3) . 3_455
O5 Co1 Co2 O6 4.2(3) . .
O3 Co1 Co2 O6 -85.4(3) 3_455 .
O7 Co1 Co2 O6 -178.4(4) 3_445 .
O1 Co1 Co2 O6 93.3(3) . .
N1 Co1 Co2 O6 -103(3) . .
O5 Co1 Co2 O8 -177.8(3) . 3_445
O3 Co1 Co2 O8 92.6(2) 3_455 3_445
O7 Co1 Co2 O8 -0.4(3) 3_445 3_445
O1 Co1 Co2 O8 -88.7(3) . 3_445
N1 Co1 Co2 O8 75(3) . 3_445
O5 Co1 Co2 N2 -9(12) . 1_556
O3 Co1 Co2 N2 -98(12) 3_455 1_556
O7 Co1 Co2 N2 169(12) 3_445 1_556
O1 Co1 Co2 N2 80(12) . 1_556
N1 Co1 Co2 N2 -116(12) . 1_556
O5 Co1 Co2 O2 -88.5(3) . .
O3 Co1 Co2 O2 -178.1(3) 3_455 .
O7 Co1 Co2 O2 88.9(3) 3_445 .
O1 Co1 Co2 O2 0.6(2) . .
N1 Co1 Co2 O2 164(3) . .
O1 C1 O2 Co2 9.4(14) . .
C2 C1 O2 Co2 -168.7(5) . .
O4 Co2 O2 C1 3.6(19) 3_455 .
O6 Co2 O2 C1 -86.4(7) . .
O8 Co2 O2 C1 82.1(7) 3_445 .
N2 Co2 O2 C1 179.9(11) 1_556 .
Co1 Co2 O2 C1 -4.6(7) . .
O2 C1 C2 C3 -158.2(6) . .
O1 C1 C2 C3 23.5(9) . .
O2 C1 C2 C7 24.7(10) . .
O1 C1 C2 C7 -153.6(6) . .
C7 C2 C3 C4 -0.1(10) . .
C1 C2 C3 C4 -177.2(5) . .
C2 C3 C4 C8 179.9(7) . .
C2 C3 C4 C5 0.00(3) . .
O3 Co1 O5 C13 73.2(7) 3_455 .
O7 Co1 O5 C13 -21.3(18) 3_445 .
O1 Co1 O5 C13 -94.7(7) . .
N1 Co1 O5 C13 167.6(7) . .
Co2 Co1 O5 C13 -9.3(7) . .
C3 C4 C5 C6 0.1(11) . .
C8 C4 C5 C6 -179.99(5) . .
C3 C4 C5 C11 180.00(4) . .
C8 C4 C5 C11 -0.1(11) . .
O4 Co2 O6 C13 -86.1(8) 3_455 .
O8 Co2 O6 C13 -11(2) 3_445 .
N2 Co2 O6 C13 177.9(11) 1_556 .
O2 Co2 O6 C13 82.4(8) . .
Co1 Co2 O6 C13 -1.1(7) . .
C11 C5 C6 C7 179.99(6) . .
C4 C5 C6 C7 -0.1(11) . .
C5 C6 C7 C2 0.02(9) . .
C3 C2 C7 C6 0.1(11) . .
C1 C2 C7 C6 177.1(5) . .
C3 C4 C8 C9 179.9(7) . .
C5 C4 C8 C9 0.00(7) . .
C4 C8 C9 C10 0.1(11) . .
O9 Co3 O10 C35 82.2(8) 2 .
O12 Co3 O10 C35 -11.4(19) 3_545 .
O11 Co3 O10 C35 -87.2(8) 4_445 .
N3 Co3 O10 C35 177.3(8) . .
Co3 Co3 O10 C35 -1.4(8) 2 .
C8 C9 C10 C11 0.02(9) . .
C8 C9 C10 C12 -172.6(5) . .
C9 C10 C11 C5 -0.02(9) . .
C12 C10 C11 C5 172.5(5) . .
C6 C5 C11 C10 180.00(6) . .
C4 C5 C11 C10 0.1(11) . .
Co2 O4 C12 O3 8.0(13) 3_545 .
Co2 O4 C12 C10 -171.4(5) 3_545 .
Co1 O3 C12 O4 -3.1(14) 3_545 .
Co1 O3 C12 C10 176.3(5) 3_545 .
C11 C10 C12 O4 -16.8(10) . .
C9 C10 C12 O4 155.8(7) . .
C11 C10 C12 O3 163.8(6) . .
C9 C10 C12 O3 -23.6(10) . .
Co1 O5 C13 O6 11.3(12) . .
Co1 O5 C13 C14 -168.7(6) . .
Co2 O6 C13 O5 -5.5(13) . .
Co2 O6 C13 C14 174.5(6) . .
O5 C13 C14 C15 -16.7(13) . .
O6 C13 C14 C15 163.3(9) . .
O5 C13 C14 C19 160.4(8) . .
O6 C13 C14 C19 -19.6(13) . .
C19 C14 C15 C16 -2.3(14) . .
C13 C14 C15 C16 174.8(8) . .
C14 C15 C16 C20 177.4(9) . .
C14 C15 C16 C17 0.2(12) . .
C20 C16 C17 C23 3.2(10) . .
C15 C16 C17 C23 -179.3(8) . .
C20 C16 C17 C18 -175.9(9) . .
C15 C16 C17 C18 1.6(10) . .
C23 C17 C18 C19 179.5(8) . .
C16 C17 C18 C19 -1.5(11) . .
C17 C18 C19 C14 -0.5(13) . .
C15 C14 C19 C18 2.4(14) . .
C13 C14 C19 C18 -174.7(8) . .
C15 C16 C20 C21 179.1(9) . .
C17 C16 C20 C21 -3.7(13) . .
C16 C20 C21 C22 3.7(14) . .
C20 C21 C22 C23 -3.3(13) . .
C20 C21 C22 C24 176.3(9) . .
C21 C22 C23 C17 2.9(12) . .
C24 C22 C23 C17 -176.7(7) . .
C16 C17 C23 C22 -2.9(11) . .
C18 C17 C23 C22 176.1(8) . .
Co1 O7 C24 O8 8.5(14) 3 .
Co1 O7 C24 C22 -169.5(6) 3 .
Co2 O8 C24 O7 -8.7(14) 3 .
Co2 O8 C24 C22 169.3(5) 3 .
C23 C22 C24 O7 -157.4(8) . .
C21 C22 C24 O7 23.0(12) . .
C23 C22 C24 O8 24.4(12) . .
C21 C22 C24 O8 -155.2(8) . .
O5 Co1 N1 C25 -101.4(3) . .
O3 Co1 N1 C25 -12.0(3) 3_455 .
O7 Co1 N1 C25 80.5(3) 3_445 .
O1 Co1 N1 C25 169.1(3) . .
Co2 Co1 N1 C25 6(3) . .
O5 Co1 N1 C29 79.6(3) . .
O3 Co1 N1 C29 169.0(3) 3_455 .
O7 Co1 N1 C29 -98.5(3) 3_445 .
O1 Co1 N1 C29 -9.9(3) . .
Co2 Co1 N1 C29 -173(3) . .
C29 N1 C25 C26 0.0 . .
Co1 N1 C25 C26 -179.0(4) . .
N1 C25 C26 C27 0.0 . .
C25 C26 C27 C28 0.0 . .
C25 C26 C27 C30 178.8(5) . .
C26 C27 C28 C29 0.0 . .
C30 C27 C28 C29 -178.8(5) . .
C27 C28 C29 N1 0.0 . .
C25 N1 C29 C28 0.0 . .
Co1 N1 C29 C28 179.0(4) . .
C28 C27 C30 C31 -41.5(5) . .
C26 C27 C30 C31 139.7(3) . .
C28 C27 C30 C34 136.3(3) . .
C26 C27 C30 C34 -42.5(5) . .
C34 C30 C31 C32 0.0 . .
C27 C30 C31 C32 177.8(4) . .
C30 C31 C32 N2 0.0 . .
C31 C32 N2 C33 0.0 . .
C31 C32 N2 Co2 -179.6(3) . 1_554
C32 N2 C33 C34 0.0 . .
Co2 N2 C33 C34 179.6(3) 1_554 .
N2 C33 C34 C30 0.0 . .
C31 C30 C34 C33 0.0 . .
C27 C30 C34 C33 -177.8(4) . .
Co3 O10 C35 O9 7.6(14) . .
Co3 O10 C35 C36 -173.0(6) . .
Co3 O9 C35 O10 -11.6(14) 2 .
Co3 O9 C35 C36 169.0(6) 2 .
O10 C35 C36 C41 -19.2(14) . .
O9 C35 C36 C41 160.2(8) . .
O10 C35 C36 C37 159.3(9) . .
O9 C35 C36 C37 -21.2(13) . .
C41 C36 C37 C38 1.8(12) . .
C35 C36 C37 C38 -176.7(8) . .
C36 C37 C38 C39 0.9(11) . .
C37 C38 C39 C40 -2.9(11) . .
C37 C38 C39 C42 179.0(7) . .
C42 C39 C40 C45 0.1(11) . .
C38 C39 C40 C45 -178.1(8) . .
C42 C39 C40 C41 -179.7(8) . .
C38 C39 C40 C41 2.2(10) . .
C37 C36 C41 C40 -2.5(12) . .
C35 C36 C41 C40 176.0(8) . .
C45 C40 C41 C36 -179.2(7) . .
C39 C40 C41 C36 0.5(11) . .
C40 C39 C42 C43 -0.7(11) . .
C38 C39 C42 C43 177.4(7) . .
C39 C42 C43 C44 1.8(11) . .
C39 C42 C43 C46 -177.5(8) . .
C42 C43 C44 C45 -2.5(11) . .
C46 C43 C44 C45 176.9(8) . .
C43 C44 C45 C40 1.9(12) . .
C41 C40 C45 C44 179.1(7) . .
C39 C40 C45 C44 -0.7(11) . .
Co3 O12 C46 O11 4.5(14) 3_455 .
Co3 O12 C46 C43 -174.6(5) 3_455 .
Co3 O11 C46 O12 -11.7(13) 4_455 .
Co3 O11 C46 C43 167.4(5) 4_455 .
C42 C43 C46 O12 -167.3(8) . .
C44 C43 C46 O12 13.4(12) . .
C42 C43 C46 O11 13.5(12) . .
C44 C43 C46 O11 -165.8(7) . .
O9 Co3 N3 C47 110.2(3) 2 .
O10 Co3 N3 C47 20.0(3) . .
O12 Co3 N3 C47 -158.0(3) 3_545 .
O11 Co3 N3 C47 -70.0(3) 4_445 .
Co3 Co3 N3 C47 178(100) 2 .
O9 Co3 N3 C51 -68.5(3) 2 .
O10 Co3 N3 C51 -158.6(3) . .
O12 Co3 N3 C51 23.3(3) 3_545 .
O11 Co3 N3 C51 111.4(3) 4_445 .
Co3 Co3 N3 C51 -1(3) 2 .
C51 N3 C47 C48 0.0 . .
Co3 N3 C47 C48 -178.7(3) . .
N3 C47 C48 C49 0.0 . .
C47 C48 C49 C50 0.0 . .
C47 C48 C49 C49 179.9(3) . 2_556
C48 C49 C50 C51 0.0 . .
C49 C49 C50 C51 -179.9(3) 2_556 .
C49 C50 C51 N3 0.0 . .
C47 N3 C51 C50 0.0 . .
Co3 N3 C51 C50 178.7(3) . .
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 0.000 0.055 0.000 23 -1 ' '
2 0.000 0.685 0.000 228 10 ' '
3 0.500 0.185 0.000 228 10 ' '
4 0.500 0.555 0.000 24 -1 ' '
5 0.000 0.501 0.500 118 4 ' '
6 0.500 1.001 0.500 118 4 ' '
