#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:38:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179670 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/23/4512329.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_4512329
loop_
_publ_author_name
'Ryu, Dae Won'
'Lee, Woo Ram'
'Lim, Kwang Soo'
'Phang, Won Ju'
'Hong, Chang Seop'
_publ_section_title
;
 Two Homochiral Bimetallic Metal--Organic Frameworks Composed of a
 Paramagnetic Metalloligand and Chiral Camphorates: Multifunctional
 Properties of Sorption, Magnetism, and Enantioselective Separation
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6472
_journal_paper_doi               10.1021/cg501332u
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C52 H70 B2 Co Cu4 N18 O16'
_chemical_formula_weight         1537.97
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 118.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.676(5)
_cell_length_b                   18.145(4)
_cell_length_c                   18.954(4)
_cell_measurement_reflns_used    22620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.74
_cell_measurement_theta_min      0.72
_cell_volume                     8060(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'bending magnet beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32597
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.8764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.028(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         22650
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1478P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2196
_reflns_number_gt                13877
_reflns_number_total             22650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501332u_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512329--4512330.cif.
;
_cod_original_cell_volume        8059(3)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4512329
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 -0.00348(2) 1.12597(4) 0.77782(3) 0.04482(14) Uani 1 1 d .
B1 B -0.0395(3) 0.9949(4) 0.8566(4) 0.0608(15) Uani 1 1 d .
H1 H -0.0514 0.9542 0.8810 0.073 Uiso 1 1 calc R
N1 N 0.0504(2) 1.0393(3) 0.8558(3) 0.0628(13) Uani 1 1 d .
N2 N 0.0243(2) 0.9890(3) 0.8833(3) 0.0641(12) Uani 1 1 d .
C1 C 0.1009(3) 1.0125(3) 0.8815(4) 0.0662(16) Uani 1 1 d .
H1A H 0.1292 1.0387 0.8750 0.079 Uiso 1 1 calc R
C2 C 0.0637(3) 0.9361(4) 0.9211(3) 0.0662(15) Uani 1 1 d .
H2 H 0.0582 0.8950 0.9476 0.079 Uiso 1 1 calc R
N3 N 0.1118(2) 0.9487(3) 0.9165(3) 0.0668(14) Uani 1 1 d .
N4 N -0.0632(2) 1.0411(3) 0.7187(3) 0.0646(13) Uani 1 1 d .
N5 N -0.0706(2) 0.9883(3) 0.7660(3) 0.0590(11) Uani 1 1 d .
C3 C -0.0947(3) 1.0150(4) 0.6446(4) 0.0752(19) Uani 1 1 d .
H3 H -0.1001 1.0413 0.5981 0.090 Uiso 1 1 calc R
C4 C -0.1019(3) 0.9343(4) 0.7214(4) 0.0722(17) Uani 1 1 d .
H4 H -0.1124 0.8916 0.7403 0.087 Uiso 1 1 calc R
N6 N -0.1178(2) 0.9497(3) 0.6406(3) 0.0682(14) Uani 1 1 d .
N7 N -0.03875(18) 1.1300(3) 0.8562(2) 0.0612(11) Uani 1 1 d .
N8 N -0.0518(2) 1.0686(3) 0.8817(3) 0.0576(11) Uani 1 1 d .
C5 C -0.0542(3) 1.1865(4) 0.8880(3) 0.0630(15) Uani 1 1 d .
H5 H -0.0499 1.2372 0.8796 0.076 Uiso 1 1 calc R
C6 C -0.0742(3) 1.0870(4) 0.9299(4) 0.0673(16) Uani 1 1 d .
H6 H -0.0863 1.0529 0.9568 0.081 Uiso 1 1 calc R
N9 N -0.0769(2) 1.1601(3) 0.9342(3) 0.0698(14) Uani 1 1 d .
B2 B 0.0278(3) 1.2552(5) 0.6887(4) 0.075(2) Uani 1 1 d .
H2A H 0.0388 1.2941 0.6613 0.090 Uiso 1 1 calc R
N16 N 0.03001(19) 1.1167(3) 0.6990(3) 0.0618(10) Uiso 1 1 d .
N17 N 0.0409(2) 1.1772(4) 0.6680(3) 0.0667(14) Uani 1 1 d .
C7 C 0.0411(4) 1.0623(7) 0.6610(5) 0.106(3) Uani 1 1 d .
H7 H 0.0350 1.0122 0.6690 0.127 Uiso 1 1 calc R
C8 C 0.0577(4) 1.1536(7) 0.6131(4) 0.091(3) Uani 1 1 d .
H8 H 0.0660 1.1854 0.5802 0.109 Uiso 1 1 calc R
N18 N 0.0607(3) 1.0810(7) 0.6128(5) 0.112(3) Uani 1 1 d .
N10 N -0.0589(2) 1.2129(3) 0.6975(3) 0.0573(11) Uani 1 1 d .
N11 N -0.0338(2) 1.2600(3) 0.6644(3) 0.0639(12) Uani 1 1 d .
C9 C -0.1090(4) 1.2323(4) 0.6624(4) 0.085(2) Uani 1 1 d .
H9 H -0.1372 1.2051 0.6683 0.102 Uiso 1 1 calc R
C10 C -0.0742(3) 1.3040(4) 0.6164(4) 0.0766(18) Uani 1 1 d .
H10 H -0.0687 1.3406 0.5850 0.092 Uiso 1 1 calc R
N12 N -0.1236(3) 1.2931(4) 0.6150(4) 0.0781(16) Uani 1 1 d .
N13 N 0.0565(2) 1.2143(3) 0.8332(3) 0.0661(14) Uani 1 1 d .
N14 N 0.0627(2) 1.2636(3) 0.7821(3) 0.0689(13) Uani 1 1 d .
C11 C 0.0902(3) 1.2406(4) 0.9031(4) 0.0657(16) Uani 1 1 d .
H11 H 0.0966 1.2153 0.9505 0.079 Uiso 1 1 calc R
C12 C 0.0983(3) 1.3160(4) 0.8263(4) 0.0741(18) Uani 1 1 d .
H12 H 0.1100 1.3560 0.8051 0.089 Uiso 1 1 calc R
N15 N 0.1162(3) 1.3055(3) 0.9066(4) 0.0786(16) Uani 1 1 d .
Cu1 Cu 0.19407(3) 0.89142(3) 0.96621(4) 0.05367(17) Uani 1 1 d .
Cu2 Cu 0.30311(3) 0.85671(3) 1.02480(4) 0.05222(18) Uani 1 1 d .
O1 O 0.2104(2) 0.9427(2) 0.8887(2) 0.0632(11) Uani 1 1 d .
O2 O 0.3031(2) 0.9084(3) 0.9346(2) 0.0690(12) Uani 1 1 d .
C13 C 0.2560(3) 0.9406(3) 0.8844(3) 0.0609(16) Uani 1 1 d .
C14 C 0.2586(4) 0.9795(3) 0.8142(3) 0.0701(19) Uani 1 1 d .
O3 O 0.1792(2) 0.8016(3) 0.9006(2) 0.0737(13) Uani 1 1 d .
O4 O 0.2687(2) 0.7707(2) 0.9543(3) 0.0686(12) Uani 1 1 d .
C19 C 0.2181(3) 0.7587(3) 0.9105(3) 0.0590(15) Uani 1 1 d .
C20 C 0.2026(4) 0.6876(3) 0.8619(3) 0.0702(19) Uani 1 1 d .
H20 H 0.1651 0.6942 0.8122 0.084 Uiso 1 1 calc R
C21 C 0.2490(6) 0.6633(4) 0.8376(6) 0.119(4) Uani 1 1 d .
H21A H 0.2371 0.6774 0.7814 0.142 Uiso 1 1 calc R
H21B H 0.2861 0.6868 0.8732 0.142 Uiso 1 1 calc R
C22 C 0.1982(4) 0.6223(4) 0.9107(4) 0.089(2) Uani 1 1 d .
C23 C 0.2479(4) 0.6239(4) 0.9991(3) 0.104(3) Uani 1 1 d .
H23A H 0.2519 0.6739 1.0208 0.156 Uiso 1 1 calc R
H23B H 0.2836 0.6092 1.0001 0.156 Uiso 1 1 calc R
H23C H 0.2393 0.5896 1.0319 0.156 Uiso 1 1 calc R
C24 C 0.1389(6) 0.6227(7) 0.9067(9) 0.168(6) Uani 1 1 d .
H24A H 0.1337 0.6692 0.9289 0.252 Uiso 1 1 calc R
H24B H 0.1363 0.5814 0.9380 0.252 Uiso 1 1 calc R
H24C H 0.1091 0.6180 0.8507 0.252 Uiso 1 1 calc R
O5 O 0.1911(2) 0.8289(3) 1.0492(3) 0.0716(12) Uani 1 1 d .
O6 O 0.2836(2) 0.8146(2) 1.1068(2) 0.0704(12) Uani 1 1 d .
C25 C 0.2342(4) 0.8072(3) 1.1014(4) 0.0616(16) Uani 1 1 d .
C26 C 0.2360(4) 0.7650(4) 1.1716(4) 0.084(2) Uani 1 1 d .
C27 C 0.2823(6) 0.7062(9) 1.2066(9) 0.150(4) Uiso 1 1 d .
C28 C 0.1721(6) 0.7380(9) 1.1545(9) 0.145(4) Uiso 1 1 d .
C29 C 0.2452(7) 0.8144(4) 1.2439(6) 0.146(6) Uani 1 1 d .
C31 C 0.3196(5) 0.8350(7) 1.2962(7) 0.120(3) Uiso 1 1 d .
O7 O 0.2305(2) 0.9700(2) 1.0469(2) 0.0577(10) Uani 1 1 d .
O8 O 0.32244(19) 0.9491(2) 1.0861(2) 0.0587(10) Uani 1 1 d .
C32 C 0.2831(3) 0.9846(3) 1.0872(3) 0.0528(14) Uani 1 1 d .
C33 C 0.2996(4) 1.0541(3) 1.1381(3) 0.076(2) Uani 1 1 d .
C34 C 0.3488(4) 1.0416(4) 1.2146(4) 0.091(2) Uani 1 1 d .
H34A H 0.3380 1.0112 1.2480 0.137 Uiso 1 1 calc R
H34B H 0.3637 1.0890 1.2413 0.137 Uiso 1 1 calc R
H34C H 0.3782 1.0162 1.2069 0.137 Uiso 1 1 calc R
C35 C 0.2467(4) 1.0814(4) 1.1530(5) 0.083(2) Uani 1 1 d .
H35A H 0.2097 1.0675 1.1067 0.099 Uiso 1 1 calc R
H35B H 0.2495 1.0581 1.2020 0.099 Uiso 1 1 calc R
Cu3 Cu -0.19223(3) 0.88956(4) 0.54986(4) 0.05693(19) Uani 1 1 d .
Cu4 Cu -0.29786(3) 0.84408(4) 0.46088(4) 0.05674(19) Uani 1 1 d .
O9 O -0.1987(2) 0.9327(2) 0.4525(2) 0.0655(11) Uani 1 1 d .
O10 O -0.2906(2) 0.9058(3) 0.3801(2) 0.0663(11) Uani 1 1 d .
C36 C -0.2453(4) 0.9358(3) 0.3891(4) 0.070(2) Uani 1 1 d .
C37 C -0.2479(4) 0.9785(4) 0.3180(4) 0.081(2) Uani 1 1 d .
C38 C -0.3086(7) 1.0077(7) 0.2580(8) 0.163(7) Uani 1 1 d .
C39 C -0.2052(6) 1.0376(9) 0.3433(10) 0.157(5) Uiso 1 1 d .
O11 O -0.2407(2) 0.9715(3) 0.5586(3) 0.0753(13) Uani 1 1 d .
O12 O -0.3284(2) 0.9307(3) 0.4885(3) 0.0764(13) Uani 1 1 d .
C40 C -0.2921(3) 0.9792(3) 0.5320(3) 0.0553(13) Uani 1 1 d .
C41 C -0.3149(4) 1.0482(4) 0.5500(5) 0.076(2) Uani 1 1 d .
H41 H -0.3544 1.0372 0.5406 0.092 Uiso 1 1 calc R
O13 O -0.1952(2) 0.8370(3) 0.6372(2) 0.0726(12) Uani 1 1 d .
O14 O -0.2848(2) 0.7957(2) 0.5632(2) 0.0638(11) Uani 1 1 d .
C42 C -0.2414(3) 0.8018(4) 0.6258(4) 0.0674(17) Uani 1 1 d .
C43 C -0.2352(4) 0.7634(3) 0.7010(4) 0.077(2) Uani 1 1 d .
H43 H -0.2645 0.7236 0.6835 0.093 Uiso 1 1 calc R
C44 C -0.1774(5) 0.7278(6) 0.7497(7) 0.128(4) Uani 1 1 d .
H44A H -0.1468 0.7548 0.7451 0.153 Uiso 1 1 calc R
H44B H -0.1773 0.6754 0.7352 0.153 Uiso 1 1 calc R
O15 O -0.1676(2) 0.7950(3) 0.5248(3) 0.0676(11) Uani 1 1 d .
O16 O -0.2593(2) 0.7656(2) 0.4396(2) 0.0617(10) Uani 1 1 d .
C45 C -0.2041(4) 0.7522(4) 0.4745(4) 0.075(2) Uani 1 1 d .
C46 C -0.1854(4) 0.6804(4) 0.4491(5) 0.080(2) Uani 1 1 d .
C47 C -0.2347(8) 0.6477(6) 0.3662(6) 0.167(7) Uani 1 1 d .
H47A H -0.2724 0.6506 0.3643 0.200 Uiso 1 1 calc R
H47B H -0.2365 0.6746 0.3196 0.200 Uiso 1 1 calc R
C48 C -0.2183(6) 0.5742(4) 0.3668(5) 0.116(4) Uani 1 1 d .
H48A H -0.1951 0.5702 0.3390 0.139 Uiso 1 1 calc R
H48B H -0.2527 0.5430 0.3378 0.139 Uiso 1 1 calc R
C49 C -0.1384(7) 0.7004(7) 0.4364(12) 0.191(8) Uani 1 1 d .
H49A H -0.1088 0.7246 0.4846 0.286 Uiso 1 1 calc R
H49B H -0.1516 0.7343 0.3907 0.286 Uiso 1 1 calc R
H49C H -0.1225 0.6560 0.4251 0.286 Uiso 1 1 calc R
C50 C -0.1811(4) 0.6147(4) 0.5035(4) 0.087(2) Uani 1 1 d .
C51 C -0.2300(6) 0.6139(5) 0.5232(7) 0.147(5) Uani 1 1 d .
H51A H -0.2356 0.5636 0.5370 0.221 Uiso 1 1 calc R
H51B H -0.2650 0.6308 0.4765 0.221 Uiso 1 1 calc R
H51C H -0.2210 0.6466 0.5689 0.221 Uiso 1 1 calc R
C52 C -0.1224(6) 0.6056(11) 0.5726(9) 0.198(8) Uani 1 1 d .
H52A H -0.1224 0.6194 0.6226 0.297 Uiso 1 1 calc R
H52B H -0.0957 0.6372 0.5647 0.297 Uiso 1 1 calc R
H52C H -0.1105 0.5540 0.5759 0.297 Uiso 1 1 calc R
C30 C 0.2306(4) 0.8853(6) 1.2332(6) 0.097(2) Uiso 1 1 d .
C16 C 0.2468(4) 0.8573(5) 0.7467(6) 0.093(2) Uiso 1 1 d .
C15 C 0.2316(4) 0.9322(6) 0.7360(7) 0.108(3) Uiso 1 1 d .
C17 C 0.3125(5) 1.0140(7) 0.8308(8) 0.122(3) Uiso 1 1 d .
C18 C 0.1665(5) 0.9177(7) 0.6975(8) 0.129(4) Uiso 1 1 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'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 '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
N16 Co1 N7 177.2(2) . .
N16 Co1 N4 91.9(2) . .
N7 Co1 N4 85.5(2) . .
N16 Co1 N13 86.3(2) . .
N7 Co1 N13 96.3(2) . .
N4 Co1 N13 177.6(2) . .
N16 Co1 N1 93.3(2) . .
N7 Co1 N1 85.3(2) . .
N4 Co1 N1 85.4(2) . .
N13 Co1 N1 96.44(17) . .
N16 Co1 N10 86.4(2) . .
N7 Co1 N10 94.8(2) . .
N4 Co1 N10 93.91(18) . .
N13 Co1 N10 84.28(19) . .
N1 Co1 N10 179.2(2) . .
N8 B1 N5 110.1(5) . .
N8 B1 N2 109.4(5) . .
N5 B1 N2 106.8(5) . .
C1 N1 N2 103.3(5) . .
C1 N1 Co1 139.9(5) . .
N2 N1 Co1 116.3(4) . .
C2 N2 N1 105.2(5) . .
C2 N2 B1 133.4(6) . .
N1 N2 B1 120.5(5) . .
N1 C1 N3 118.1(7) . .
N3 C2 N2 111.8(6) . .
C1 N3 C2 101.2(6) . .
C1 N3 Cu1 125.3(5) . .
C2 N3 Cu1 133.0(4) . .
C3 N4 N5 102.9(5) . .
C3 N4 Co1 139.0(5) . .
N5 N4 Co1 117.6(4) . .
C4 N5 N4 110.1(5) . .
C4 N5 B1 128.9(5) . .
N4 N5 B1 120.7(5) . .
N6 C3 N4 114.9(6) . .
N5 C4 N6 108.8(6) . .
C3 N6 C4 103.0(6) . .
C3 N6 Cu3 135.4(5) . .
C4 N6 Cu3 116.3(4) . .
N8 N7 C5 106.5(4) . .
N8 N7 Co1 120.8(4) . .
C5 N7 Co1 132.6(5) . .
N7 N8 C6 108.5(6) . .
N7 N8 B1 119.7(5) . .
C6 N8 B1 131.7(6) . .
N7 C5 N9 110.2(6) . .
N9 C6 N8 110.0(7) . .
C6 N9 C5 104.8(6) . .
N11 B2 N17 108.9(6) . .
N11 B2 N14 108.6(6) . .
N17 B2 N14 106.9(6) . .
C7 N16 N17 102.6(6) . .
C7 N16 Co1 136.8(6) . .
N17 N16 Co1 120.3(4) . .
N16 N17 C8 107.0(7) . .
N16 N17 B2 120.9(5) . .
C8 N17 B2 131.7(7) . .
N18 C7 N16 117.1(12) . .
N18 C8 N17 110.7(9) . .
C7 N18 C8 102.3(10) . .
C9 N10 N11 102.2(6) . .
C9 N10 Co1 141.2(5) . .
N11 N10 Co1 116.1(4) . .
C10 N11 N10 105.9(5) . .
C10 N11 B2 132.8(6) . .
N10 N11 B2 121.3(5) . .
N10 C9 N12 119.1(8) . .
N10 C9 C10 79.2(6) . .
N12 C9 C10 40.3(4) . .
N11 C10 N12 114.1(6) . .
N11 C10 C9 72.6(4) . .
N12 C10 C9 41.7(4) . .
C10 N12 C9 98.1(7) . .
C10 N12 Cu4 127.3(5) . 4_456
C9 N12 Cu4 133.3(6) . 4_456
C11 N13 N14 102.9(5) . .
C11 N13 Co1 140.3(5) . .
N14 N13 Co1 116.8(4) . .
C12 N14 N13 108.2(5) . .
C12 N14 B2 130.2(5) . .
N13 N14 B2 121.5(5) . .
N13 C11 N15 117.6(6) . .
N14 C12 N15 111.4(6) . .
C11 N15 C12 99.7(6) . .
C11 N15 Cu2 139.2(5) . 4_557
C12 N15 Cu2 109.3(5) . 4_557
O1 Cu1 O5 168.9(2) . .
O1 Cu1 O3 88.27(19) . .
O5 Cu1 O3 87.39(19) . .
O1 Cu1 O7 91.95(18) . .
O5 Cu1 O7 89.46(18) . .
O3 Cu1 O7 164.1(2) . .
O1 Cu1 N3 89.3(2) . .
O5 Cu1 N3 101.6(2) . .
O3 Cu1 N3 105.2(2) . .
O7 Cu1 N3 90.7(2) . .
O1 Cu1 Cu2 80.41(15) . .
O5 Cu1 Cu2 89.08(17) . .
O3 Cu1 Cu2 85.30(16) . .
O7 Cu1 Cu2 79.10(14) . .
N3 Cu1 Cu2 165.21(15) . .
O2 Cu2 O8 89.90(18) . .
O2 Cu2 O4 88.95(19) . .
O8 Cu2 O4 169.2(2) . .
O2 Cu2 O6 165.7(2) . .
O8 Cu2 O6 87.63(18) . .
O4 Cu2 O6 90.84(19) . .
O2 Cu2 N15 108.8(2) . 4_547
O8 Cu2 N15 96.2(2) . 4_547
O4 Cu2 N15 94.3(2) . 4_547
O6 Cu2 N15 85.5(2) . 4_547
O2 Cu2 Cu1 88.71(16) . .
O8 Cu2 Cu1 88.30(13) . .
O4 Cu2 Cu1 80.92(15) . .
O6 Cu2 Cu1 77.10(16) . .
N15 Cu2 Cu1 161.8(2) 4_547 .
C13 O1 Cu1 127.1(4) . .
C13 O2 Cu2 117.0(4) . .
O1 C13 O2 126.5(5) . .
O1 C13 C14 119.2(6) . .
O2 C13 C14 114.3(6) . .
C17 C14 C13 117.3(8) . .
C17 C14 C15 113.8(8) . .
C13 C14 C15 112.3(6) . .
C19 O3 Cu1 121.5(4) . .
C19 O4 Cu2 127.4(4) . .
O4 C19 O3 124.5(6) . .
O4 C19 C20 117.1(6) . .
O3 C19 C20 118.3(7) . .
C19 C20 C22 111.4(5) . .
C19 C20 C21 112.8(7) . .
C22 C20 C21 104.8(6) . .
C35 C21 C20 105.7(7) 4_547 .
C20 C22 C24 109.6(8) . .
C20 C22 C23 111.1(7) . .
C24 C22 C23 112.1(7) . .
C20 C22 C33 102.7(4) . 4_547
C24 C22 C33 107.5(8) . 4_547
C23 C22 C33 113.4(6) . 4_547
C25 O5 Cu1 118.0(4) . .
C25 O6 Cu2 127.9(4) . .
O5 C25 O6 126.3(5) . .
O5 C25 C26 121.2(7) . .
O6 C25 C26 112.5(7) . .
C25 C26 C27 114.5(8) . .
C25 C26 C29 114.0(6) . .
C27 C26 C29 105.4(9) . .
C25 C26 C28 112.4(8) . .
C27 C26 C28 115.1(9) . .
C29 C26 C28 93.3(8) . .
C26 C28 C44 105.2(9) . 2_557
C30 C29 C43 124.1(8) . 2_557
C30 C29 C26 120.7(8) . .
C43 C29 C26 104.5(5) 2_557 .
C30 C29 C31 92.8(8) . .
C43 C29 C31 105.2(9) 2_557 .
C26 C29 C31 106.1(8) . .
C32 O7 Cu1 127.8(4) . .
C32 O8 Cu2 117.9(4) . .
O8 C32 O7 125.8(5) . .
O8 C32 C33 116.8(7) . .
O7 C32 C33 117.4(6) . .
C34 C33 C32 111.1(6) . .
C34 C33 C22 116.6(7) . 4_557
C32 C33 C22 111.3(4) . 4_557
C34 C33 C35 108.6(6) . .
C32 C33 C35 110.3(7) . .
C22 C33 C35 98.1(6) 4_557 .
C21 C35 C33 107.2(8) 4_557 .
O9 Cu3 O13 171.5(2) . .
O9 Cu3 O15 90.62(19) . .
O13 Cu3 O15 86.1(2) . .
O9 Cu3 O11 90.6(2) . .
O13 Cu3 O11 90.2(2) . .
O15 Cu3 O11 162.7(2) . .
O9 Cu3 N6 100.5(2) . .
O13 Cu3 N6 88.1(2) . .
O15 Cu3 N6 109.8(2) . .
O11 Cu3 N6 86.8(2) . .
O9 Cu3 Cu4 86.27(15) . .
O13 Cu3 Cu4 85.70(15) . .
O15 Cu3 Cu4 87.19(14) . .
O11 Cu3 Cu4 75.73(15) . .
N6 Cu3 Cu4 161.42(17) . .
O16 Cu4 O12 173.1(2) . .
O16 Cu4 O10 89.85(19) . .
O12 Cu4 O10 87.7(2) . .
O16 Cu4 O14 90.89(18) . .
O12 Cu4 O14 89.7(2) . .
O10 Cu4 O14 163.99(19) . .
O16 Cu4 N12 89.3(2) . 4_446
O12 Cu4 N12 97.4(2) . 4_446
O10 Cu4 N12 98.8(2) . 4_446
O14 Cu4 N12 97.2(2) . 4_446
O16 Cu4 Cu3 81.36(14) . .
O12 Cu4 Cu3 91.85(16) . .
O10 Cu4 Cu3 81.21(14) . .
O14 Cu4 Cu3 83.09(13) . .
N12 Cu4 Cu3 170.70(18) 4_446 .
C36 O9 Cu3 122.1(4) . .
C36 O10 Cu4 125.6(4) . .
O9 C36 O10 123.8(5) . .
O9 C36 C37 118.6(7) . .
O10 C36 C37 117.6(7) . .
C39 C37 C36 112.4(9) . .
C39 C37 C15 101.2(9) . 2_556
C36 C37 C15 113.7(7) . 2_556
C39 C37 C38 111.3(10) . .
C36 C37 C38 114.3(8) . .
C15 C37 C38 103.0(7) 2_556 .
C37 C38 C17 107.9(9) . 2_556
C40 O11 Cu3 133.1(4) . .
C40 O12 Cu4 116.2(4) . .
O11 C40 O12 122.9(6) . .
O11 C40 C41 120.0(6) . .
O12 C40 C41 117.1(6) . .
C48 C41 C40 114.2(7) 4_456 .
C48 C41 C50 105.7(6) 4_456 4_456
C40 C41 C50 114.2(5) . 4_456
C42 O13 Cu3 121.0(4) . .
C42 O14 Cu4 123.6(4) . .
O14 C42 O13 126.5(5) . .
O14 C42 C43 120.2(6) . .
O13 C42 C43 113.2(6) . .
C44 C43 C29 107.8(9) . 2_557
C44 C43 C42 113.0(7) . .
C29 C43 C42 113.0(5) 2_557 .
C43 C44 C28 98.1(9) . 2_557
C45 O15 Cu3 119.6(5) . .
C45 O16 Cu4 128.1(4) . .
O15 C45 O16 123.0(6) . .
O15 C45 C46 120.6(8) . .
O16 C45 C46 116.5(7) . .
C49 C46 C50 121.0(10) . .
C49 C46 C45 106.1(7) . .
C50 C46 C45 112.0(6) . .
C49 C46 C47 107.5(11) . .
C50 C46 C47 97.7(7) . .
C45 C46 C47 112.4(7) . .
C48 C47 C46 103.8(10) . .
C47 C48 C41 109.9(8) . 4_446
C52 C50 C51 116.5(9) . .
C52 C50 C46 112.6(9) . .
C51 C50 C46 111.9(7) . .
C52 C50 C41 101.7(10) . 4_446
C51 C50 C41 110.8(7) . 4_446
C46 C50 C41 101.8(5) . 4_446
C16 C15 C37 118.0(9) . 2_556
C16 C15 C18 94.9(9) . .
C37 C15 C18 112.9(9) 2_556 .
C16 C15 C14 115.1(9) . .
C37 C15 C14 100.5(7) 2_556 .
C18 C15 C14 116.5(9) . .
C14 C17 C38 100.1(9) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N16 2.082(5) .
Co1 N7 2.105(4) .
Co1 N4 2.112(6) .
Co1 N13 2.151(5) .
Co1 N1 2.166(5) .
Co1 N10 2.200(5) .
B1 N8 1.507(9) .
B1 N5 1.514(7) .
B1 N2 1.530(9) .
N1 C1 1.288(9) .
N1 N2 1.392(7) .
N2 C2 1.349(8) .
C1 N3 1.296(8) .
C2 N3 1.347(9) .
N3 Cu1 2.192(5) .
N4 C3 1.332(9) .
N4 N5 1.388(7) .
N5 C4 1.304(8) .
C3 N6 1.322(9) .
C4 N6 1.408(8) .
N6 Cu3 2.196(6) .
N7 N8 1.326(7) .
N7 C5 1.350(8) .
N8 C6 1.350(9) .
C5 N9 1.366(9) .
C6 N9 1.333(8) .
B2 N11 1.481(10) .
B2 N17 1.554(12) .
B2 N14 1.565(9) .
N16 C7 1.336(11) .
N16 N17 1.340(8) .
N17 C8 1.383(11) .
C7 N18 1.295(13) .
C8 N18 1.320(12) .
N10 C9 1.226(10) .
N10 N11 1.404(7) .
N11 C10 1.300(9) .
C9 N12 1.358(10) .
C9 C10 2.022(12) .
C10 N12 1.320(9) .
N12 Cu4 2.106(6) 4_456
N13 C11 1.285(8) .
N13 N14 1.385(7) .
N14 C12 1.321(9) .
C11 N15 1.351(9) .
C12 N15 1.375(9) .
N15 Cu2 2.125(6) 4_557
Cu1 O1 1.957(4) .
Cu1 O5 1.971(5) .
Cu1 O3 1.971(5) .
Cu1 O7 1.974(4) .
Cu1 Cu2 2.6464(12) .
Cu2 O2 1.949(4) .
Cu2 O8 1.963(4) .
Cu2 O4 1.973(5) .
Cu2 O6 2.011(5) .
Cu2 N15 2.125(6) 4_547
O1 C13 1.255(8) .
O2 C13 1.298(8) .
C13 C14 1.538(7) .
C14 C17 1.457(14) .
C14 C15 1.558(12) .
O3 C19 1.240(8) .
O4 C19 1.219(8) .
C19 C20 1.523(8) .
C20 C22 1.541(9) .
C20 C21 1.576(13) .
C21 C35 1.495(10) 4_547
C22 C24 1.548(15) .
C22 C23 1.563(10) .
C22 C33 1.564(9) 4_547
O5 C25 1.170(8) .
O6 C25 1.280(8) .
C25 C26 1.517(8) .
C26 C27 1.524(16) .
C26 C29 1.556(8) .
C26 C28 1.649(17) .
C28 C44 1.76(2) 2_557
C29 C30 1.331(13) .
C29 C43 1.512(8) 2_557
C29 C31 1.782(17) .
O7 C32 1.262(8) .
O8 C32 1.241(7) .
C32 C33 1.519(8) .
C33 C34 1.433(10) .
C33 C22 1.564(9) 4_557
C33 C35 1.643(11) .
C35 C21 1.495(10) 4_557
Cu3 O9 1.933(4) .
Cu3 O13 1.946(4) .
Cu3 O15 1.974(5) .
Cu3 O11 2.028(6) .
Cu3 Cu4 2.6313(13) .
Cu4 O16 1.909(5) .
Cu4 O12 1.953(5) .
Cu4 O10 1.980(4) .
Cu4 O14 2.002(4) .
Cu4 N12 2.106(6) 4_446
O9 C36 1.251(9) .
O10 C36 1.261(8) .
C36 C37 1.526(8) .
C37 C39 1.468(17) .
C37 C15 1.539(13) 2_556
C37 C38 1.560(17) .
C38 C17 1.640(18) 2_556
O11 C40 1.222(8) .
O12 C40 1.278(8) .
C40 C41 1.501(9) .
C41 C48 1.469(12) 4_456
C41 C50 1.548(10) 4_456
O13 C42 1.310(8) .
O14 C42 1.203(8) .
C42 C43 1.523(8) .
C43 C44 1.512(14) .
C43 C29 1.512(7) 2_557
C44 C28 1.76(2) 2_557
O15 C45 1.254(9) .
O16 C45 1.318(10) .
C45 C46 1.551(9) .
C46 C49 1.435(12) .
C46 C50 1.543(9) .
C46 C47 1.605(15) .
C47 C48 1.402(13) .
C48 C41 1.469(12) 4_446
C50 C52 1.496(15) .
C50 C51 1.521(13) .
C50 C41 1.548(10) 4_446
C16 C15 1.405(14) .
C15 C37 1.539(13) 2_556
C15 C18 1.552(16) .
C17 C38 1.640(18) 2_556
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
1 0.500 0.111 0.088 1120.8 33.8
2 0.123 0.153 0.504 29.9 4.4
3 0.877 0.153 0.496 29.9 4.6
4 0.000 0.611 0.498 1120.8 33.8
5 0.377 0.653 0.496 29.9 4.6
6 0.623 0.653 0.504 29.9 4.4
