#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:50:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178965 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/94/4119457.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_4119457
loop_
_publ_author_name
'Mario Wriedt'
'Andrey A. Yakovenko'
'Gregory J. Halder'
'Andrey V. Prosvirin'
'Kim R. Dunbar'
'Hong-Cai Zhou'
_publ_section_title
;
 Reversible Switching from Antiferro- to Ferromagnetic Behavior by
 Solvent-Mediated, Thermally-Induced Phase Transitions in a Trimorphic
 MOF-Based Magnetic Sponge System
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4040
_journal_page_last               4050
_journal_paper_doi               10.1021/ja312347p
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C15 H14 Cu N6 O2'
_chemical_formula_sum            'C15 H14 Cu N6 O2'
_chemical_formula_weight         373.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.847(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   21.663(7)
_cell_length_b                   23.202(7)
_cell_length_c                   12.786(4)
_cell_measurement_reflns_used    3147
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.47
_cell_volume                     5878(3)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30395
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.7276
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       prism
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.870
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5760
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.1121
_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)+(0.0300P)²+130.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2375
_reflns_number_gt                3618
_reflns_number_total             5760
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja312347p_si_004.cif
_cod_data_source_block           mw70b_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4119457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cu1 Cu 0.62503(5) 0.37078(6) 1.23656(9) 0.0536(3) Uani 1 1 d . . .
Cu2 Cu 0.7500 0.2500 1.0000 0.0573(5) Uani 1 2 d S . .
N1 N 0.6433(3) 0.2926(4) 1.1945(6) 0.054(2) Uani 1 1 d . . .
N2 N 0.6364(4) 0.2387(4) 1.2244(6) 0.065(2) Uani 1 1 d . . .
N3 N 0.6554(4) 0.2026(4) 1.1630(7) 0.071(3) Uani 1 1 d . . .
N4 N 0.6746(3) 0.2325(4) 1.0917(6) 0.059(2) Uani 1 1 d . . .
C1 C 0.6655(4) 0.2882(5) 1.1120(7) 0.054(2) Uani 1 1 d . . .
C2 C 0.6813(4) 0.3383(5) 1.0587(7) 0.061(3) Uani 1 1 d . . .
O1 O 0.6661(3) 0.3877(3) 1.0830(5) 0.067(2) Uani 1 1 d . . .
O2 O 0.7122(3) 0.3310(3) 0.9926(5) 0.0626(19) Uani 1 1 d . . .
N11 N 0.53822(18) 0.3520(2) 1.1909(3) 0.114(4) Uani 0.50 1 d PD . .
N12 N 0.4957(3) 0.3496(3) 1.0810(2) 0.114(4) Uani 0.50 1 d PD . .
N13 N 0.4331(3) 0.3504(5) 1.07406(17) 0.114(4) Uani 0.50 1 d PD . .
N14 N 0.43507(7) 0.3533(4) 1.1796(3) 0.114(4) Uani 0.50 1 d PD . .
C11 C 0.5000 0.35419(17) 1.2500 0.114(4) Uani 1 2 d SD . .
C12 C 0.5262(2) 0.3573(3) 1.37780(7) 0.114(4) Uani 0.50 1 d PD . .
O11 O 0.5880(2) 0.3578(5) 1.4297(3) 0.114(4) Uani 0.50 1 d PD . .
O12 O 0.4834(4) 0.3591(5) 1.4179(3) 0.114(4) Uani 0.50 1 d PD . .
N21 N 0.7210(3) 0.3770(3) 1.3543(6) 0.0486(17) Uani 1 1 d . . .
N22 N 0.8223(3) 0.2701(4) 1.1554(6) 0.059(2) Uani 1 1 d . . .
C21 C 0.9291(4) 0.3697(5) 1.5919(8) 0.070(3) Uani 1 1 d . . .
H21A H 0.9315 0.3741 1.6704 0.084 Uiso 1 1 calc R . .
H21B H 0.9545 0.4021 1.5776 0.084 Uiso 1 1 calc R . .
C22 C 0.9633(5) 0.3126(5) 1.5843(8) 0.077(3) Uani 1 1 d . . .
H22A H 1.0047 0.3082 1.6552 0.092 Uiso 1 1 calc R . .
H22B H 0.9326 0.2806 1.5821 0.092 Uiso 1 1 calc R . .
C23 C 0.9820(5) 0.3062(6) 1.4842(8) 0.086(4) Uani 1 1 d . . .
H23A H 1.0142 0.2738 1.5000 0.104 Uiso 1 1 calc R . .
H23B H 1.0060 0.3416 1.4783 0.104 Uiso 1 1 calc R . .
C24 C 0.8563(4) 0.3736(4) 1.5083(7) 0.053(2) Uani 1 1 d . . .
C25 C 0.8345(4) 0.4106(4) 1.4178(8) 0.057(2) Uani 1 1 d . . .
H25A H 0.8655 0.4358 1.4056 0.069 Uiso 1 1 calc R . .
C26 C 0.7668(4) 0.4114(5) 1.3438(8) 0.064(3) Uani 1 1 d . . .
H26A H 0.7527 0.4381 1.2822 0.076 Uiso 1 1 calc R . .
C27 C 0.7424(4) 0.3396(4) 1.4439(7) 0.054(2) Uani 1 1 d . . .
H27A H 0.7105 0.3146 1.4541 0.065 Uiso 1 1 calc R . .
C28 C 0.8092(4) 0.3366(4) 1.5204(7) 0.057(2) Uani 1 1 d . . .
H28A H 0.8228 0.3095 1.5811 0.068 Uiso 1 1 calc R . .
C29 C 0.9233(4) 0.2955(5) 1.3676(8) 0.069(3) Uani 1 1 d . . .
C30 C 0.9160(5) 0.3277(6) 1.2722(9) 0.082(4) Uani 1 1 d . . .
H30A H 0.9454 0.3591 1.2781 0.099 Uiso 1 1 calc R . .
C31 C 0.8644(5) 0.3132(6) 1.1669(8) 0.071(3) Uani 1 1 d . . .
H31A H 0.8595 0.3352 1.1013 0.086 Uiso 1 1 calc R . .
C32 C 0.8281(4) 0.2395(5) 1.2473(7) 0.062(3) Uani 1 1 d . . .
H32A H 0.7965 0.2095 1.2388 0.074 Uiso 1 1 calc R . .
C33 C 0.8784(4) 0.2498(5) 1.3549(8) 0.070(3) Uani 1 1 d . . .
H33A H 0.8823 0.2265 1.4183 0.084 Uiso 1 1 calc R . .
N31 N 0.6071(2) 0.4537(4) 1.2451(7) 0.0741(11) Uani 1 1 d D . .
C41 C 0.5831(3) 0.4858(5) 1.1495(9) 0.0741(11) Uani 1 1 d D . .
H41A H 0.5763 0.4681 1.0787 0.089 Uiso 1 1 calc R . .
C42 C 0.5679(3) 0.5430(5) 1.1502(9) 0.0741(11) Uani 1 1 d D . .
H42A H 0.5510 0.5637 1.0802 0.089 Uiso 1 1 calc R . .
C43 C 0.5765(2) 0.5714(3) 1.2500(8) 0.0741(11) Uani 1 1 d D . .
C44 C 0.6009(3) 0.5376(5) 1.3455(9) 0.0741(11) Uani 1 1 d D . .
H44A H 0.6081 0.5544 1.4173 0.089 Uiso 1 1 calc R . .
C45 C 0.6157(4) 0.4799(5) 1.3413(9) 0.0741(11) Uani 1 1 d D . .
H45A H 0.6326 0.4584 1.4104 0.089 Uiso 1 1 calc R . .
C46 C 0.5588(4) 0.6346(3) 1.2453(8) 0.0741(11) Uani 1 1 d D . .
H46A H 0.5316 0.6454 1.1677 0.089 Uiso 0.50 1 d PR A 1
H46B H 0.5992 0.6574 1.2718 0.089 Uiso 0.50 1 d PR A 1
H46C H 0.5807 0.6551 1.2046 0.089 Uiso 0.50 1 d PR A 2
H46D H 0.5756 0.6494 1.3218 0.089 Uiso 0.50 1 d PR A 2
C47 C 0.5163(3) 0.6452(5) 1.3121(11) 0.0741(11) Uani 0.50 1 d PD . .
H47A H 0.5228 0.6849 1.3351 0.089 Uiso 0.50 1 d PR . .
H47B H 0.5356 0.6223 1.3802 0.089 Uiso 0.50 1 d PR . .
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'
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
N11 Cu1 N31 93.0(2) . .
N11 Cu1 N1 89.3(3) . .
N31 Cu1 N1 167.0(3) . .
N11 Cu1 N21 153.2(2) . .
N31 Cu1 N21 93.2(3) . .
N1 Cu1 N21 90.5(3) . .
N11 Cu1 N14 46.26(7) . 2_657
N31 Cu1 N14 89.1(3) . 2_657
N1 Cu1 N14 101.6(3) . 2_657
N21 Cu1 N14 107.86(19) . 2_657
N11 Cu1 O12 31.78(16) . 2_657
N31 Cu1 O12 90.4(3) . 2_657
N1 Cu1 O12 84.8(3) . 2_657
N21 Cu1 O12 173.3(2) . 2_657
N14 Cu1 O12 77.82(12) 2_657 2_657
N22 Cu2 N22 179.998(2) 7_657 .
N22 Cu2 O2 88.3(3) 7_657 7_657
N22 Cu2 O2 91.7(3) . 7_657
N22 Cu2 O2 91.7(3) 7_657 .
N22 Cu2 O2 88.3(3) . .
O2 Cu2 O2 179.999(1) 7_657 .
N22 Cu2 N4 91.8(3) 7_657 .
N22 Cu2 N4 88.2(3) . .
O2 Cu2 N4 99.3(3) 7_657 .
O2 Cu2 N4 80.7(3) . .
N22 Cu2 N4 88.2(3) 7_657 7_657
N22 Cu2 N4 91.8(3) . 7_657
O2 Cu2 N4 80.7(3) 7_657 7_657
O2 Cu2 N4 99.3(3) . 7_657
N4 Cu2 N4 179.999(1) . 7_657
C1 N1 N2 105.8(8) . .
C1 N1 Cu1 117.6(7) . .
N2 N1 Cu1 136.5(6) . .
N3 N2 N1 109.1(8) . .
N2 N3 N4 109.4(9) . .
N3 N4 C1 104.8(7) . .
N3 N4 Cu2 151.8(6) . .
C1 N4 Cu2 96.5(6) . .
N1 C1 N4 110.8(9) . .
N1 C1 C2 122.5(9) . .
N4 C1 C2 126.5(8) . .
O1 C2 O2 122.6(10) . .
O1 C2 C1 118.3(8) . .
O2 C2 C1 119.0(10) . .
C2 O2 Cu2 113.5(7) . .
O12 N11 C12 56.22(12) 2_657 2_657
O12 N11 C11 124.9(2) 2_657 .
C12 N11 C11 68.93(9) 2_657 .
C11 N11 N12 106.14(6) . .
O12 N11 N14 171.5(10) 2_657 2_657
C12 N11 N14 123.95(14) 2_657 2_657
N12 N11 N14 161.25(9) . 2_657
O12 N11 Cu1 101.4(3) 2_657 .
C12 N11 Cu1 152.4(4) 2_657 .
C11 N11 Cu1 128.5(3) . .
N12 N11 Cu1 122.8(3) . .
O12 N12 C12 127.8(18) 2_657 2_657
O12 N12 N13 153.0(18) 2_657 .
O12 N12 N11 73.7(3) 2_657 .
C12 N12 N11 70.26(13) 2_657 .
N13 N12 N11 108.73(6) . .
O12 N12 O11 148(2) 2_657 2_657
N11 N12 O11 108.94(12) . 2_657
O11 N13 C12 132(2) 2_657 2_657
O11 N13 N12 159(3) 2_657 .
O11 N13 N14 73.6(3) 2_657 .
C12 N13 N14 70.28(13) 2_657 .
N12 N13 N14 108.73(6) . .
O11 N13 O12 152(3) 2_657 2_657
N14 N13 O12 108.67(11) . 2_657
O11 N14 C12 56.28(12) 2_657 2_657
O11 N14 C11 125.1(2) 2_657 .
C12 N14 C11 68.90(9) 2_657 .
C11 N14 N13 106.13(6) . .
O11 N14 N11 176.4(12) 2_657 2_657
C12 N14 N11 124.01(13) 2_657 2_657
N13 N14 N11 160.80(14) . 2_657
O11 N14 Cu1 120.5(4) 2_657 2_657
C12 N14 Cu1 164.4(8) 2_657 2_657
C11 N14 Cu1 111.5(2) . 2_657
N13 N14 Cu1 141.1(2) . 2_657
N11 C11 N11 175.6(5) 2_657 .
N11 C11 N14 110.26(6) 2_657 2_657
N11 C11 N14 69.66(7) . 2_657
N11 C11 N14 69.66(7) 2_657 .
N11 C11 N14 110.27(6) . .
N14 C11 N14 178.1(7) 2_657 .
N11 C11 C12 55.32(10) 2_657 .
N11 C11 C12 124.94(9) . .
N14 C11 C12 55.31(10) 2_657 .
N14 C11 C12 124.80(9) . .
N11 C11 C12 124.94(9) 2_657 2_657
N11 C11 C12 55.32(10) . 2_657
N14 C11 C12 124.80(9) 2_657 2_657
N14 C11 C12 55.32(10) . 2_657
C12 C11 C12 174.5(5) . 2_657
N12 C12 N13 100.5(5) 2_657 2_657
N12 C12 O11 115.0(2) 2_657 .
N13 C12 O12 115.7(2) 2_657 .
O11 C12 O12 127.91(10) . .
N12 C12 N11 71.9(2) 2_657 2_657
N13 C12 N11 163.4(13) 2_657 2_657
O11 C12 N11 170.6(3) . 2_657
O12 C12 N11 60.49(12) . 2_657
N12 C12 N14 163.4(13) 2_657 2_657
N13 C12 N14 71.9(2) 2_657 2_657
O11 C12 N14 60.32(10) . 2_657
O12 C12 N14 171.6(2) . 2_657
N11 C12 N14 111.16(12) 2_657 2_657
N12 C12 C11 126.7(3) 2_657 .
N13 C12 C11 126.7(3) 2_657 .
O11 C12 C11 116.07(9) . .
O12 C12 C11 116.02(9) . .
N11 C12 C11 55.75(5) 2_657 .
N14 C12 C11 55.79(6) 2_657 .
C12 O11 N14 63.40(9) . 2_657
N14 O11 N12 88.41(16) 2_657 2_657
C12 O12 N11 63.29(9) . 2_657
N11 O12 N13 87.98(15) 2_657 2_657
N12 O12 Cu1 130.6(6) 2_657 2_657
C12 O12 Cu1 108.29(16) . 2_657
N11 O12 Cu1 46.9(2) 2_657 2_657
N13 O12 Cu1 133.99(14) 2_657 2_657
C26 N21 C27 117.1(7) . .
C26 N21 Cu1 123.8(6) . .
C27 N21 Cu1 118.7(6) . .
C31 N22 C32 119.3(8) . .
C31 N22 Cu2 120.6(7) . .
C32 N22 Cu2 120.1(7) . .
C24 C21 C22 113.4(8) . .
C24 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
C24 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C23 C22 C21 116.2(10) . .
C23 C22 H22A 108.2 . .
C21 C22 H22A 108.2 . .
C23 C22 H22B 108.2 . .
C21 C22 H22B 108.2 . .
H22A C22 H22B 107.4 . .
C22 C23 C29 116.1(8) . .
C22 C23 H23A 108.3 . .
C29 C23 H23A 108.3 . .
C22 C23 H23B 108.3 . .
C29 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
C25 C24 C28 117.7(8) . .
C25 C24 C21 123.0(9) . .
C28 C24 C21 119.3(9) . .
C24 C25 C26 119.8(9) . .
C24 C25 H25A 120.1 . .
C26 C25 H25A 120.1 . .
N21 C26 C25 123.5(9) . .
N21 C26 H26A 118.3 . .
C25 C26 H26A 118.3 . .
N21 C27 C28 122.0(9) . .
N21 C27 H27A 119.0 . .
C28 C27 H27A 119.0 . .
C27 C28 C24 119.8(9) . .
C27 C28 H28A 120.1 . .
C24 C28 H28A 120.1 . .
C30 C29 C33 118.6(9) . .
C30 C29 C23 121.5(11) . .
C33 C29 C23 119.8(11) . .
C29 C30 C31 118.7(11) . .
C29 C30 H30A 120.6 . .
C31 C30 H30A 120.6 . .
N22 C31 C30 122.4(11) . .
N22 C31 H31A 118.8 . .
C30 C31 H31A 118.8 . .
N22 C32 C33 122.5(10) . .
N22 C32 H32A 118.8 . .
C33 C32 H32A 118.8 . .
C32 C33 C29 118.4(11) . .
C32 C33 H33A 120.8 . .
C29 C33 H33A 120.8 . .
C45 N31 C41 116.8(10) . .
C45 N31 Cu1 123.0(7) . .
C41 N31 Cu1 120.2(8) . .
N31 C41 C42 122.5(10) . .
N31 C41 H41A 118.8 . .
C42 C41 H41A 118.8 . .
C41 C42 C43 121.8(9) . .
C41 C42 H42A 119.1 . .
C43 C42 H42A 119.1 . .
C44 C43 C42 114.3(9) . .
C44 C43 C46 126.4(9) . .
C42 C43 C46 119.3(9) . .
C43 C44 C45 122.2(10) . .
C43 C44 H44A 118.9 . .
C45 C44 H44A 118.9 . .
N31 C45 C44 122.4(10) . .
N31 C45 H45A 118.8 . .
C44 C45 H45A 118.8 . .
C47 C46 C43 109.82(10) . .
C47 C46 C47 57.6(11) . 2_657
C43 C46 C47 112.6(6) . 2_657
C47 C46 H46A 106.3 . .
C43 C46 H46A 109.6 . .
C47 C46 H46A 50.5 2_657 .
C47 C46 H46B 112.8 . .
C43 C46 H46B 110.0 . .
C47 C46 H46B 136.9 2_657 .
H46A C46 H46B 108.2 . .
C47 C46 H46C 140.7 . .
C43 C46 H46C 109.3 . .
C47 C46 H46C 109.1 2_657 .
H46A C46 H46C 62.8 . .
H46B C46 H46C 48.5 . .
C47 C46 H46D 55.2 . .
C43 C46 H46D 108.8 . .
C47 C46 H46D 109.0 2_657 .
H46A C46 H46D 141.3 . .
H46B C46 H46D 61.7 . .
H46C C46 H46D 107.9 . .
C47 C47 C46 61.2(5) 2_657 .
C47 C47 C46 61.2(5) 2_657 2_657
C46 C47 C46 118.8(10) . 2_657
C47 C47 H46D 97.7 2_657 .
C46 C47 H46D 158.1 2_657 .
C47 C47 H47A 106.3 2_657 .
C46 C47 H47A 106.4 . .
C46 C47 H47A 107.6 2_657 .
H46D C47 H47A 82.9 . .
C47 C47 H47B 146.3 2_657 .
C46 C47 H47B 106.3 . .
C46 C47 H47B 109.8 2_657 .
H46D C47 H47B 84.2 . .
H47A C47 H47B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N11 1.783(4) .
Cu1 N31 1.975(9) .
Cu1 N1 1.976(8) .
Cu1 N21 2.019(7) .
Cu1 N14 2.035(4) 2_657
Cu1 O12 2.396(7) 2_657
Cu2 N22 2.025(7) 7_657
Cu2 N22 2.025(7) .
Cu2 O2 2.036(7) 7_657
Cu2 O2 2.036(7) .
Cu2 N4 2.399(8) .
Cu2 N4 2.399(8) 7_657
N1 C1 1.330(10) .
N1 N2 1.334(11) .
N2 N3 1.323(10) .
N3 N4 1.339(11) .
N4 C1 1.348(12) .
C1 C2 1.457(14) .
C2 O1 1.266(12) .
C2 O2 1.285(10) .
N11 O12 1.287(3) 2_657
N11 C12 1.321(2) 2_657
N11 C11 1.3281(9) .
N11 N12 1.3347(10) .
N11 N14 1.5175(15) 2_657
N12 O12 0.497(8) 2_657
N12 C12 0.860(3) 2_657
N12 N13 1.3230(10) .
N12 O11 1.773(4) 2_657
N13 O11 0.472(8) 2_657
N13 C12 0.861(4) 2_657
N13 N14 1.3343(10) .
N13 O12 1.780(4) 2_657
N14 O11 1.284(3) 2_657
N14 C12 1.321(2) 2_657
N14 C11 1.3289(9) .
N14 N11 1.5174(15) 2_657
N14 Cu1 2.035(4) 2_657
C11 N11 1.3280(9) 2_657
C11 N14 1.3289(9) 2_657
C11 C12 1.4992(9) .
C11 C12 1.4992(9) 2_657
C12 N12 0.860(3) 2_657
C12 N13 0.861(4) 2_657
C12 O11 1.2290(9) .
C12 O12 1.2294(9) .
C12 N11 1.321(2) 2_657
C12 N14 1.321(2) 2_657
O11 N13 0.472(8) 2_657
O11 N14 1.284(3) 2_657
O11 N12 1.773(4) 2_657
O12 N12 0.497(8) 2_657
O12 N11 1.287(3) 2_657
O12 N13 1.780(4) 2_657
O12 Cu1 2.396(7) 2_657
N21 C26 1.323(11) .
N21 C27 1.361(10) .
N22 C31 1.321(13) .
N22 C32 1.336(12) .
C21 C24 1.508(11) .
C21 C22 1.540(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.499(14) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C29 1.538(12) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.362(12) .
C24 C28 1.389(13) .
C25 C26 1.386(11) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C28 1.382(12) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.384(16) .
C29 C33 1.404(15) .
C30 C31 1.400(13) .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
C32 C33 1.387(11) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
N31 C45 1.317(13) .
N31 C41 1.344(11) .
C41 C42 1.367(14) .
C41 H41A 0.9500 .
C42 C43 1.380(13) .
C42 H42A 0.9500 .
C43 C44 1.365(13) .
C43 C46 1.5098(11) .
C44 C45 1.383(14) .
C44 H44A 0.9500 .
C45 H45A 0.9500 .
C46 C47 1.5094(11) .
C46 C47 1.5101(12) 2_657
C46 H46A 0.9598 .
C46 H46B 0.9601 .
C46 H46C 0.9601 .
C46 H46D 0.9600 .
C47 C47 1.45(2) 2_657
C47 C46 1.5102(11) 2_657
C47 H46D 1.2438 .
C47 H47A 0.9601 .
C47 H47B 0.9599 .
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 0.500 -0.012 771 250 ' '
2 0.500 1.000 0.157 771 250 ' '
