#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:38:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179670 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/23/4512330.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_4512330
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                 118.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.604(5)
_cell_length_b                   18.113(4)
_cell_length_c                   18.925(4)
_cell_measurement_reflns_used    31763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.23
_cell_measurement_theta_min      0.43
_cell_volume                     8034(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 0.941
_diffrn_measured_fraction_theta_max 0.567
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21577
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.29
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.8621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         14012
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1776P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2540
_reflns_number_gt                9944
_reflns_number_total             14012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501332u_si_002.cif
_cod_data_source_block           compound2
_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        8034(3)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4512330
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 -0.00352(4) 1.08090(8) 0.77893(6) 0.0635(3) Uani 1 1 d .
B1 B 0.0276(5) 0.9513(8) 0.6893(7) 0.089(3) Uani 1 1 d .
H1 H 0.0388 0.9126 0.6617 0.107 Uiso 1 1 calc R
N1 N 0.0554(4) 0.9931(5) 0.8349(5) 0.080(2) Uani 1 1 d .
N2 N 0.0613(4) 0.9428(5) 0.7819(5) 0.094(3) Uani 1 1 d .
C1 C 0.0909(6) 0.9652(6) 0.9039(7) 0.096(3) Uani 1 1 d .
H1A H 0.0998 0.9911 0.9521 0.115 Uiso 1 1 calc R
C2 C 0.0984(5) 0.8884(7) 0.8268(7) 0.102(3) Uani 1 1 d .
H2A H 0.1110 0.8488 0.8063 0.122 Uiso 1 1 calc R
N3 N 0.1144(5) 0.9005(5) 0.9064(6) 0.092(3) Uani 1 1 d .
N4 N -0.0578(4) 0.9942(5) 0.6988(5) 0.079(2) Uani 1 1 d .
N5 N -0.0331(5) 0.9465(5) 0.6661(5) 0.094(3) Uani 1 1 d .
C3 C -0.1106(7) 0.9737(6) 0.6637(7) 0.102(4) Uani 1 1 d .
H3 H -0.1384 1.0000 0.6716 0.122 Uiso 1 1 calc R
C4 C -0.0745(5) 0.9007(6) 0.6170(7) 0.093(3) Uani 1 1 d .
H4 H -0.0689 0.8631 0.5865 0.112 Uiso 1 1 calc R
N6 N -0.1252(4) 0.9135(5) 0.6153(6) 0.088(2) Uani 1 1 d .
N7 N 0.0299(3) 1.0883(6) 0.7005(4) 0.0829(19) Uani 1 1 d .
N8 N 0.0404(4) 1.0285(6) 0.6701(6) 0.093(3) Uani 1 1 d .
C5 C 0.0427(6) 1.1452(10) 0.6647(7) 0.111(4) Uani 1 1 d .
H5 H 0.0380 1.1954 0.6750 0.133 Uiso 1 1 calc R
C6 C 0.0568(6) 1.0523(13) 0.6134(7) 0.126(6) Uani 1 1 d .
H6 H 0.0634 1.0204 0.5787 0.151 Uiso 1 1 calc R
N9 N 0.0620(6) 1.1256(11) 0.6146(8) 0.131(4) Uani 1 1 d .
B2 B -0.0387(5) 1.2130(7) 0.8573(6) 0.081(3) Uani 1 1 d .
H2 H -0.0509 1.2540 0.8811 0.097 Uiso 1 1 calc R
N10 N -0.0638(4) 1.1654(5) 0.7187(5) 0.082(2) Uani 1 1 d .
N11 N -0.0700(4) 1.2185(4) 0.7657(4) 0.080(2) Uani 1 1 d .
C7 C -0.0949(5) 1.1904(6) 0.6439(7) 0.087(3) Uani 1 1 d .
H7 H -0.1006 1.1633 0.5977 0.104 Uiso 1 1 calc R
C8 C -0.1024(6) 1.2740(6) 0.7176(6) 0.097(3) Uani 1 1 d .
H8 H -0.1127 1.3175 0.7356 0.117 Uiso 1 1 calc R
N12 N -0.1178(4) 1.2581(6) 0.6405(6) 0.093(3) Uani 1 1 d .
N13 N 0.0507(5) 1.1678(5) 0.8565(5) 0.089(2) Uani 1 1 d .
N14 N 0.0254(4) 1.2185(4) 0.8852(5) 0.088(2) Uani 1 1 d .
C9 C 0.1016(6) 1.1937(6) 0.8831(6) 0.083(3) Uani 1 1 d .
H9 H 0.1299 1.1667 0.8770 0.100 Uiso 1 1 calc R
C10 C 0.0642(5) 1.2725(6) 0.9228(6) 0.083(3) Uani 1 1 d .
H10 H 0.0583 1.3142 0.9482 0.099 Uiso 1 1 calc R
N15 N 0.1133(4) 1.2582(5) 0.9188(6) 0.087(2) Uani 1 1 d .
N16 N -0.0383(3) 1.0772(5) 0.8563(4) 0.0768(18) Uani 1 1 d .
N17 N -0.0514(4) 1.1387(5) 0.8830(4) 0.076(2) Uani 1 1 d .
C11 C -0.0539(4) 1.0219(6) 0.8882(5) 0.078(3) Uani 1 1 d .
H11 H -0.0498 0.9711 0.8794 0.094 Uiso 1 1 calc R
C12 C -0.0756(5) 1.1199(8) 0.9308(6) 0.088(3) Uani 1 1 d .
H12 H -0.0893 1.1536 0.9562 0.106 Uiso 1 1 calc R
N18 N -0.0765(4) 1.0472(6) 0.9353(6) 0.090(2) Uani 1 1 d .
Cu1 Cu 0.19695(5) 0.85002(5) 0.97582(6) 0.0717(3) Uani 1 1 d .
Cu2 Cu 0.30583(5) 0.81547(6) 1.03345(6) 0.0750(3) Uani 1 1 d .
O1 O 0.2171(4) 0.8923(4) 0.8938(4) 0.093(2) Uani 1 1 d .
O2 O 0.3095(4) 0.8770(4) 0.9512(4) 0.0859(19) Uani 1 1 d .
C13 C 0.2657(6) 0.8993(6) 0.8981(6) 0.082(3) Uani 1 1 d .
C14 C 0.2631(6) 0.9416(6) 0.8274(6) 0.090(3) Uani 1 1 d .
C15 C 0.2164(8) 0.9980(12) 0.7919(12) 0.158(6) Uiso 1 1 d .
C16 C 0.3157(12) 0.9785(16) 0.8533(16) 0.198(9) Uiso 1 1 d .
C17 C 0.2539(10) 0.8941(6) 0.7558(8) 0.162(9) Uani 1 1 d .
C18 C 0.1822(11) 0.8685(14) 0.7066(10) 0.214(12) Uani 1 1 d .
H18A H 0.1742 0.8355 0.7411 0.321 Uiso 1 1 calc R
H18B H 0.1738 0.8429 0.6566 0.321 Uiso 1 1 calc R
H18C H 0.1582 0.9126 0.6944 0.321 Uiso 1 1 calc R
C19 C 0.2719(7) 0.8246(10) 0.7677(10) 0.134(5) Uiso 1 1 d .
O3 O 0.2308(5) 0.9360(4) 1.0459(5) 0.093(2) Uani 1 1 d .
O4 O 0.3205(4) 0.9041(4) 1.0994(4) 0.087(2) Uani 1 1 d .
C20 C 0.2819(7) 0.9481(6) 1.0898(6) 0.081(3) Uani 1 1 d .
C21 C 0.2949(6) 1.0180(5) 1.1369(5) 0.090(3) Uani 1 1 d .
H21 H 0.3321 1.0116 1.1868 0.108 Uiso 1 1 calc R
C22 C 0.2495(9) 1.0452(7) 1.1615(9) 0.130(6) Uani 1 1 d .
H22A H 0.2117 1.0236 1.1257 0.155 Uiso 1 1 calc R
H22B H 0.2607 1.0305 1.2174 0.155 Uiso 1 1 calc R
C23 C 0.3005(6) 1.0819(7) 1.0903(6) 0.108(4) Uani 1 1 d .
C24 C 0.2526(7) 1.0815(7) 1.0009(5) 0.122(4) Uani 1 1 d .
H24A H 0.2153 1.0771 0.9990 0.183 Uiso 1 1 calc R
H24B H 0.2584 1.0395 0.9729 0.183 Uiso 1 1 calc R
H24C H 0.2542 1.1275 0.9749 0.183 Uiso 1 1 calc R
C25 C 0.3610(8) 1.0838(12) 1.0925(14) 0.199(10) Uani 1 1 d .
H25A H 0.3635 1.0431 1.0601 0.298 Uiso 1 1 calc R
H25B H 0.3913 1.0785 1.1480 0.298 Uiso 1 1 calc R
H25C H 0.3656 1.1309 1.0708 0.298 Uiso 1 1 calc R
O5 O 0.1984(4) 0.7976(4) 1.0673(4) 0.089(2) Uani 1 1 d .
O6 O 0.2895(3) 0.7634(4) 1.1108(4) 0.0784(18) Uani 1 1 d .
C26 C 0.2447(6) 0.7651(5) 1.1155(6) 0.081(3) Uani 1 1 d .
C27 C 0.2409(7) 0.7258(5) 1.1864(6) 0.100(4) Uani 1 1 d .
C28 C 0.1829(8) 0.6966(9) 1.1681(9) 0.138(6) Uani 1 1 d .
H28A H 0.1760 0.6465 1.1445 0.166 Uiso 1 1 calc R
H28B H 0.1518 0.7301 1.1326 0.166 Uiso 1 1 calc R
C29 C 0.2673(7) 0.7782(9) 1.2639(10) 0.121(4) Uiso 1 1 d .
C30 C 0.2486(6) 0.8514(8) 1.2506(8) 0.113(4) Uiso 1 1 d .
C31 C 0.3315(9) 0.7874(11) 1.3031(15) 0.172(8) Uani 1 1 d .
O7 O 0.1772(3) 0.7575(4) 0.9151(4) 0.0779(17) Uani 1 1 d .
O8 O 0.2698(3) 0.7383(4) 0.9534(4) 0.0750(17) Uani 1 1 d .
C32 C 0.2171(6) 0.7242(6) 0.9126(6) 0.079(3) Uani 1 1 d .
C33 C 0.1995(6) 0.6524(6) 0.8613(6) 0.091(3) Uani 1 1 d .
C34 C 0.1511(7) 0.6678(7) 0.7857(7) 0.124(5) Uani 1 1 d .
H34A H 0.1210 0.6903 0.7944 0.186 Uiso 1 1 calc R
H34B H 0.1369 0.6217 0.7555 0.186 Uiso 1 1 calc R
H34C H 0.1621 0.7018 0.7552 0.186 Uiso 1 1 calc R
C35 C 0.2525(8) 0.6256(7) 0.8458(8) 0.121(5) Uani 1 1 d .
H35A H 0.2490 0.6484 0.7961 0.145 Uiso 1 1 calc R
H35B H 0.2894 0.6411 0.8912 0.145 Uiso 1 1 calc R
Cu3 Cu -0.20283(6) 0.86262(7) 0.53850(7) 0.0790(4) Uani 1 1 d .
Cu4 Cu -0.30832(6) 0.81690(7) 0.44980(6) 0.0781(4) Uani 1 1 d .
O9 O -0.2399(4) 0.9408(4) 0.5616(4) 0.0843(19) Uani 1 1 d .
O10 O -0.3318(3) 0.9109(4) 0.4761(4) 0.0863(19) Uani 1 1 d .
C36 C -0.2937(8) 0.9553(6) 0.5269(7) 0.107(5) Uani 1 1 d .
C37 C -0.3169(6) 1.0267(6) 0.5503(8) 0.100(4) Uani 1 1 d .
C38 C -0.2681(11) 1.0587(11) 0.6334(9) 0.189(10) Uani 1 1 d .
H38A H -0.2681 1.0331 0.6796 0.227 Uiso 1 1 calc R
H38B H -0.2300 1.0537 0.6369 0.227 Uiso 1 1 calc R
C39 C -0.3721(8) 1.0101(11) 0.5467(15) 0.180(9) Uani 1 1 d .
H39A H -0.4023 1.0113 0.4908 0.271 Uiso 1 1 calc R
H39B H -0.3803 1.0471 0.5778 0.271 Uiso 1 1 calc R
H39C H -0.3707 0.9610 0.5692 0.271 Uiso 1 1 calc R
C40 C -0.3214(7) 1.0912(8) 0.4956(7) 0.121(4) Uani 1 1 d .
C41 C -0.2713(9) 1.0930(8) 0.4747(9) 0.157(7) Uani 1 1 d .
H41A H -0.2370 1.0722 0.5194 0.235 Uiso 1 1 calc R
H41B H -0.2639 1.1442 0.4655 0.235 Uiso 1 1 calc R
H41C H -0.2816 1.0639 0.4262 0.235 Uiso 1 1 calc R
C42 C -0.3753(9) 1.0993(16) 0.4253(12) 0.225(13) Uani 1 1 d .
H42A H -0.3776 1.1483 0.4020 0.338 Uiso 1 1 calc R
H42B H -0.4060 1.0940 0.4396 0.338 Uiso 1 1 calc R
H42C H -0.3793 1.0613 0.3862 0.338 Uiso 1 1 calc R
O11 O -0.2110(4) 0.7999(4) 0.6192(4) 0.092(2) Uani 1 1 d .
O12 O -0.3037(4) 0.7737(4) 0.5455(4) 0.087(2) Uani 1 1 d .
C43 C -0.2575(6) 0.7697(5) 0.6086(7) 0.083(3) Uani 1 1 d .
C44 C -0.2545(6) 0.7285(6) 0.6810(6) 0.098(4) Uani 1 1 d .
C45 C -0.1919(9) 0.6963(10) 0.7420(11) 0.161(8) Uani 1 1 d .
H45A H -0.1882 0.6452 0.7263 0.194 Uiso 1 1 calc R
H45B H -0.1621 0.7270 0.7391 0.194 Uiso 1 1 calc R
C46 C -0.2981(9) 0.6739(11) 0.6583(13) 0.206(11) Uani 1 1 d .
H46A H -0.3124 0.6731 0.6975 0.309 Uiso 1 1 calc R
H46B H -0.2824 0.6254 0.6567 0.309 Uiso 1 1 calc R
H46C H -0.3295 0.6858 0.6051 0.309 Uiso 1 1 calc R
O13 O -0.1711(4) 0.7760(5) 0.5122(6) 0.105(3) Uani 1 1 d .
O14 O -0.2593(4) 0.7343(5) 0.4420(4) 0.100(2) Uani 1 1 d .
C47 C -0.2054(6) 0.7280(7) 0.4706(6) 0.079(3) Uani 1 1 d .
C48 C -0.1847(6) 0.6591(7) 0.4520(7) 0.097(3) Uani 1 1 d .
H48 H -0.1454 0.6701 0.4605 0.117 Uiso 1 1 calc R
C49 C -0.2168(12) 0.6325(8) 0.3691(9) 0.193(11) Uani 1 1 d .
H49A H -0.2517 0.6626 0.3400 0.232 Uiso 1 1 calc R
H49B H -0.1932 0.6384 0.3418 0.232 Uiso 1 1 calc R
O15 O -0.2150(3) 0.9123(4) 0.4376(4) 0.086(2) Uani 1 1 d .
O16 O -0.3038(4) 0.8683(5) 0.3625(4) 0.095(2) Uani 1 1 d .
C50 C -0.2593(6) 0.9053(6) 0.3739(6) 0.087(3) Uani 1 1 d .
C51 C -0.2654(6) 0.9445(6) 0.2992(6) 0.092(3) Uani 1 1 d .
H51 H -0.2369 0.9856 0.3167 0.111 Uiso 1 1 calc R
C52 C -0.3275(8) 0.9797(11) 0.2511(12) 0.148(6) 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
N7 Co1 N16 178.0(4) . .
N7 Co1 N10 92.3(4) . .
N16 Co1 N10 85.8(3) . .
N7 Co1 N1 86.5(4) . .
N16 Co1 N1 95.4(3) . .
N10 Co1 N1 177.5(3) . .
N7 Co1 N13 93.7(4) . .
N16 Co1 N13 85.5(4) . .
N10 Co1 N13 86.0(4) . .
N1 Co1 N13 96.2(3) . .
N7 Co1 N4 85.2(4) . .
N16 Co1 N4 95.6(3) . .
N10 Co1 N4 93.6(3) . .
N1 Co1 N4 84.1(3) . .
N13 Co1 N4 178.9(4) . .
N5 B1 N8 108.8(10) . .
N5 B1 N2 107.4(9) . .
N8 B1 N2 106.6(9) . .
C1 N1 N2 100.9(8) . .
C1 N1 Co1 143.6(7) . .
N2 N1 Co1 115.5(6) . .
C2 N2 N1 108.2(8) . .
C2 N2 B1 129.3(9) . .
N1 N2 B1 122.4(9) . .
N1 C1 N3 119.3(10) . .
N2 C2 N3 109.0(9) . .
C1 N3 C2 101.9(10) . .
C1 N3 Cu1 136.7(9) . .
C2 N3 Cu1 107.4(7) . .
C3 N4 N5 102.7(10) . .
C3 N4 Co1 139.8(8) . .
N5 N4 Co1 117.2(7) . .
C4 N5 N4 106.6(10) . .
C4 N5 B1 132.4(9) . .
N4 N5 B1 121.0(9) . .
N4 C3 N6 118.2(12) . .
N5 C4 N6 113.2(9) . .
C4 N6 C3 99.0(10) . .
C4 N6 Cu3 125.9(7) . .
C3 N6 Cu3 134.0(9) . .
N8 N7 C5 104.6(8) . .
N8 N7 Co1 120.9(8) . .
C5 N7 Co1 134.4(10) . .
N7 N8 C6 106.8(12) . .
N7 N8 B1 122.2(9) . .
C6 N8 B1 130.5(13) . .
N9 C5 N7 115.2(16) . .
N9 C6 N8 110.9(15) . .
C5 N9 C6 102.1(15) . .
N17 B2 N14 109.1(9) . .
N17 B2 N11 109.6(9) . .
N14 B2 N11 107.9(8) . .
C7 N10 N11 104.3(8) . .
C7 N10 Co1 138.3(7) . .
N11 N10 Co1 116.7(6) . .
C8 N11 N10 108.5(7) . .
C8 N11 B2 129.9(8) . .
N10 N11 B2 121.4(9) . .
N10 C7 N12 113.3(10) . .
N12 C8 N11 109.9(10) . .
C8 N12 C7 104.0(10) . .
C8 N12 Cu4 116.4(8) . 4_456
C7 N12 Cu4 134.2(8) . 4_456
C9 N13 N14 102.8(9) . .
C9 N13 Co1 140.0(8) . .
N14 N13 Co1 117.0(8) . .
C10 N14 N13 106.9(9) . .
C10 N14 B2 132.6(9) . .
N13 N14 B2 119.2(9) . .
N13 C9 N15 118.3(11) . .
N14 C10 N15 110.3(9) . .
C9 N15 C10 101.4(9) . .
C9 N15 Cu2 126.1(9) . 4_557
C10 N15 Cu2 132.3(7) . 4_557
C11 N16 N17 105.2(7) . .
C11 N16 Co1 133.1(7) . .
N17 N16 Co1 121.7(6) . .
N16 N17 C12 109.2(9) . .
N16 N17 B2 118.5(8) . .
C12 N17 B2 132.2(10) . .
N16 C11 N18 111.7(10) . .
N18 C12 N17 108.5(11) . .
C12 N18 C11 105.4(10) . .
O7 Cu1 O5 89.5(3) . .
O7 Cu1 O3 169.8(4) . .
O5 Cu1 O3 88.6(3) . .
O7 Cu1 O1 88.2(3) . .
O5 Cu1 O1 164.3(4) . .
O3 Cu1 O1 90.9(3) . .
O7 Cu1 N3 95.3(3) . .
O5 Cu1 N3 109.4(4) . .
O3 Cu1 N3 94.8(4) . .
O1 Cu1 N3 86.3(4) . .
O7 Cu1 Cu2 88.7(2) . .
O5 Cu1 Cu2 87.8(3) . .
O3 Cu1 Cu2 81.2(3) . .
O1 Cu1 Cu2 76.6(3) . .
N3 Cu1 Cu2 162.3(3) . .
O8 Cu2 O2 89.0(3) . .
O8 Cu2 O6 92.0(3) . .
O2 Cu2 O6 169.7(3) . .
O8 Cu2 O4 164.0(3) . .
O2 Cu2 O4 88.3(3) . .
O6 Cu2 O4 88.1(3) . .
O8 Cu2 N15 90.4(3) . 4_547
O2 Cu2 N15 101.1(4) . 4_547
O6 Cu2 N15 89.2(3) . 4_547
O4 Cu2 N15 105.6(4) . 4_547
O8 Cu2 Cu1 79.0(2) . .
O2 Cu2 Cu1 89.6(3) . .
O6 Cu2 Cu1 80.5(2) . .
O4 Cu2 Cu1 85.3(3) . .
N15 Cu2 Cu1 164.8(3) 4_547 .
C13 O1 Cu1 128.7(7) . .
C13 O2 Cu2 117.9(7) . .
O2 C13 O1 125.6(9) . .
O2 C13 C14 122.3(11) . .
O1 C13 C14 112.1(12) . .
C16 C14 C15 107.9(15) . .
C16 C14 C13 108.0(15) . .
C15 C14 C13 115.0(11) . .
C16 C14 C17 107.0(14) . .
C15 C14 C17 103.6(13) . .
C13 C14 C17 114.9(8) . .
C19 C17 C51 120.7(13) . 2_556
C19 C17 C14 119.5(14) . .
C51 C17 C14 105.7(8) 2_556 .
C19 C17 C18 93.0(14) . .
C51 C17 C18 108.5(13) 2_556 .
C14 C17 C18 107.6(13) . .
C20 O3 Cu1 127.1(7) . .
C20 O4 Cu2 122.1(7) . .
O3 C20 O4 123.7(10) . .
O3 C20 C21 115.1(12) . .
O4 C20 C21 121.0(13) . .
C20 C21 C23 111.3(7) . .
C20 C21 C22 116.9(12) . .
C23 C21 C22 103.7(9) . .
C35 C22 C21 106.5(12) 4_557 .
C21 C23 C24 111.9(11) . .
C21 C23 C33 104.8(6) . 4_557
C24 C23 C33 114.1(10) . 4_557
C21 C23 C25 112.4(14) . .
C24 C23 C25 109.0(11) . .
C33 C23 C25 104.3(11) 4_557 .
C26 O5 Cu1 117.6(6) . .
C26 O6 Cu2 127.2(6) . .
O6 C26 O5 126.6(8) . .
O6 C26 C27 120.4(11) . .
O5 C26 C27 113.0(11) . .
C28 C27 C26 115.9(11) . .
C28 C27 C29 112.1(11) . .
C26 C27 C29 109.7(9) . .
C27 C28 C45 97.8(13) . 2_557
C30 C29 C31 101.9(14) . .
C30 C29 C44 120.4(14) . 2_557
C31 C29 C44 107.0(14) . 2_557
C30 C29 C27 115.7(13) . .
C31 C29 C27 114.7(15) . .
C44 C29 C27 97.6(10) 2_557 .
C32 O7 Cu1 116.2(7) . .
C32 O8 Cu2 127.9(6) . .
O7 C32 O8 126.8(10) . .
O7 C32 C33 114.9(12) . .
O8 C32 C33 117.8(10) . .
C34 C33 C32 108.9(9) . .
C34 C33 C23 119.5(12) . 4_547
C32 C33 C23 113.5(7) . 4_547
C34 C33 C35 108.8(10) . .
C32 C33 C35 109.2(11) . .
C23 C33 C35 95.8(9) 4_547 .
C22 C35 C33 108.3(13) 4_547 .
O9 Cu3 O13 174.4(4) . .
O9 Cu3 O15 91.0(3) . .
O13 Cu3 O15 90.7(3) . .
O9 Cu3 O11 89.5(3) . .
O13 Cu3 O11 87.4(3) . .
O15 Cu3 O11 164.2(3) . .
O9 Cu3 N6 87.8(4) . .
O13 Cu3 N6 97.3(4) . .
O15 Cu3 N6 97.2(4) . .
O11 Cu3 N6 98.5(4) . .
O9 Cu3 Cu4 82.4(3) . .
O13 Cu3 Cu4 92.5(3) . .
O15 Cu3 Cu4 83.7(2) . .
O11 Cu3 Cu4 80.8(3) . .
N6 Cu3 Cu4 170.2(3) . .
O12 Cu4 O16 172.2(4) . .
O12 Cu4 O10 90.0(3) . .
O16 Cu4 O10 87.5(3) . .
O12 Cu4 O14 90.6(3) . .
O16 Cu4 O14 89.5(3) . .
O10 Cu4 O14 161.9(3) . .
O12 Cu4 N12 99.9(4) . 4_446
O16 Cu4 N12 87.9(4) . 4_446
O10 Cu4 N12 110.3(4) . 4_446
O14 Cu4 N12 87.4(4) . 4_446
O12 Cu4 Cu3 87.3(3) . .
O16 Cu4 Cu3 85.2(2) . .
O10 Cu4 Cu3 86.3(2) . .
O14 Cu4 Cu3 75.6(3) . .
N12 Cu4 Cu3 161.7(3) 4_446 .
C36 O9 Cu3 127.7(7) . .
C36 O10 Cu4 119.9(9) . .
O9 C36 O10 122.7(11) . .
O9 C36 C37 120.7(12) . .
O10 C36 C37 116.4(15) . .
C39 C37 C40 111.6(14) . .
C39 C37 C36 109.5(11) . .
C40 C37 C36 110.7(9) . .
C39 C37 C38 116.5(15) . .
C40 C37 C38 99.0(11) . .
C36 C37 C38 109.2(13) . .
C49 C38 C37 103.2(17) 4_456 .
C42 C40 C37 115.6(15) . .
C42 C40 C48 105.7(17) . 4_456
C37 C40 C48 103.0(8) . 4_456
C42 C40 C41 111.3(14) . .
C37 C40 C41 112.7(13) . .
C48 C40 C41 107.7(11) 4_456 .
C43 O11 Cu3 124.8(7) . .
C43 O12 Cu4 121.4(7) . .
O12 C43 O11 124.6(9) . .
O12 C43 C44 119.8(11) . .
O11 C43 C44 115.5(12) . .
C46 C44 C43 112.3(12) . .
C46 C44 C29 101.6(14) . 2_557
C43 C44 C29 112.9(9) . 2_557
C46 C44 C45 112.3(13) . .
C43 C44 C45 114.5(12) . .
C29 C44 C45 102.1(10) 2_557 .
C28 C45 C44 109.9(12) 2_557 .
C47 O13 Cu3 116.8(8) . .
C47 O14 Cu4 131.7(7) . .
O13 C47 O14 123.4(11) . .
O13 C47 C48 120.1(12) . .
O14 C47 C48 116.5(11) . .
C49 C48 C47 116.1(12) . .
C49 C48 C40 104.9(11) . 4_446
C47 C48 C40 117.4(8) . 4_446
C38 C49 C48 111.4(12) 4_446 .
C50 O15 Cu3 122.5(6) . .
C50 O16 Cu4 121.8(7) . .
O15 C50 O16 126.7(9) . .
O15 C50 C51 119.6(10) . .
O16 C50 C51 113.7(10) . .
C17 C51 C50 112.9(9) 2_556 .
C17 C51 C52 109.9(13) 2_556 .
C50 C51 C52 110.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N7 2.065(7) .
Co1 N16 2.070(7) .
Co1 N10 2.118(9) .
Co1 N1 2.130(9) .
Co1 N13 2.170(10) .
Co1 N4 2.186(10) .
B1 N5 1.461(16) .
B1 N8 1.524(18) .
B1 N2 1.554(14) .
N1 C1 1.298(14) .
N1 N2 1.417(11) .
N2 C2 1.368(15) .
C1 N3 1.319(15) .
C2 N3 1.375(14) .
N3 Cu1 2.156(10) .
N4 C3 1.292(16) .
N4 N5 1.395(11) .
N5 C4 1.340(15) .
C3 N6 1.358(15) .
C4 N6 1.353(14) .
N6 Cu3 2.094(9) .
N7 N8 1.317(14) .
N7 C5 1.361(16) .
N8 C6 1.405(17) .
C5 N9 1.323(18) .
C6 N9 1.33(2) .
B2 N17 1.522(14) .
B2 N14 1.530(16) .
B2 N11 1.530(12) .
N10 C7 1.335(14) .
N10 N11 1.371(11) .
N11 C8 1.357(14) .
C7 N12 1.357(15) .
C8 N12 1.347(13) .
N12 Cu4 2.177(10) 4_456
N13 C9 1.289(15) .
N13 N14 1.391(12) .
N14 C10 1.355(13) .
C9 N15 1.311(14) .
C10 N15 1.366(14) .
N15 Cu2 2.164(9) 4_557
N16 C11 1.335(12) .
N16 N17 1.337(12) .
N17 C12 1.377(13) .
C11 N18 1.367(14) .
C12 N18 1.321(13) .
Cu1 O7 1.958(7) .
Cu1 O5 1.959(6) .
Cu1 O3 1.965(8) .
Cu1 O1 2.018(8) .
Cu1 Cu2 2.6425(17) .
Cu2 O8 1.948(7) .
Cu2 O2 1.953(7) .
Cu2 O6 1.954(6) .
Cu2 O4 1.955(7) .
Cu2 N15 2.164(9) 4_547
O1 C13 1.262(14) .
O2 C13 1.192(14) .
C13 C14 1.516(13) .
C14 C16 1.41(3) .
C14 C15 1.50(2) .
C14 C17 1.522(11) .
C17 C19 1.33(2) .
C17 C51 1.520(14) 2_556
C17 C18 1.74(3) .
O3 C20 1.232(15) .
O4 C20 1.245(14) .
C20 C21 1.490(14) .
C21 C23 1.505(14) .
C21 C22 1.56(2) .
C22 C35 1.462(14) 4_557
C23 C24 1.564(16) .
C23 C33 1.572(15) 4_557
C23 C25 1.59(2) .
O5 C26 1.277(14) .
O6 C26 1.239(14) .
C26 C27 1.564(12) .
C27 C28 1.51(2) .
C27 C29 1.603(18) .
C28 C45 1.60(2) 2_557
C29 C30 1.40(2) .
C29 C31 1.51(3) .
C29 C44 1.534(18) 2_557
O7 C32 1.241(13) .
O8 C32 1.266(14) .
C32 C33 1.556(15) .
C33 C34 1.429(17) .
C33 C23 1.572(15) 4_547
C33 C35 1.643(18) .
C35 C22 1.462(14) 4_547
Cu3 O9 1.891(8) .
Cu3 O13 1.954(9) .
Cu3 O15 1.993(6) .
Cu3 O11 1.997(7) .
Cu3 Cu4 2.6309(19) .
Cu4 O12 1.922(7) .
Cu4 O16 1.949(6) .
Cu4 O10 1.958(7) .
Cu4 O14 2.036(10) .
Cu4 N12 2.177(10) 4_446
O9 C36 1.289(18) .
O10 C36 1.294(16) .
C36 C37 1.581(16) .
C37 C39 1.47(2) .
C37 C40 1.526(17) .
C37 C38 1.60(2) .
C38 C49 1.39(2) 4_456
C40 C42 1.43(2) .
C40 C48 1.539(17) 4_456
C40 C41 1.559(19) .
O11 C43 1.278(14) .
O12 C43 1.246(14) .
C43 C44 1.529(12) .
C44 C46 1.43(2) .
C44 C29 1.534(18) 2_557
C44 C45 1.62(2) .
C45 C28 1.60(2) 2_557
O13 C47 1.236(14) .
O14 C47 1.275(13) .
C47 C48 1.473(16) .
C48 C49 1.47(2) .
C48 C40 1.539(17) 4_446
C49 C38 1.39(2) 4_446
O15 C50 1.230(13) .
O16 C50 1.287(13) .
C50 C51 1.522(13) .
C51 C17 1.520(14) 2_556
C51 C52 1.59(2) .
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 -0.095 0.353 1103.8 64.8
2 0.000 0.405 0.495 1103.8 64.8
3 0.341 0.396 0.760 6.8 0.4
4 0.659 0.396 0.240 6.8 0.4
5 0.377 0.450 0.497 29.2 6.5
6 0.623 0.450 0.503 29.3 6.8
7 0.159 0.896 0.240 6.8 0.4
8 0.841 0.896 0.760 6.8 0.4
9 0.123 0.950 0.503 29.3 6.8
10 0.877 0.950 0.497 29.2 6.5
