#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:36:33 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/80/4348099.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_4348099
loop_
_publ_author_name
'Jentzen, Walter'
'Shelnutt, John A.'
'Scheidt, W. Robert'
_publ_section_title
;
 Metalloporphines: Dimers and Trimers.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6294
_journal_page_last               6299
_journal_paper_doi               10.1021/acs.inorgchem.6b00956
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C20 H12 Cu1 N4'
_chemical_formula_sum            'C20 H12 Cu N4'
_chemical_formula_weight         371.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.691(14)
_cell_angle_beta                 92.907(4)
_cell_angle_gamma                98.851(6)
_cell_formula_units_Z            5
_cell_length_a                   10.0385(5)
_cell_length_b                   12.5993(4)
_cell_length_c                   14.7750(11)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.36
_cell_volume                     1814.47(19)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16316
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.852
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             945
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0287P)²+5.8822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6398
_reflns_number_total             8676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00956_si_002.cif
_cod_data_source_block           CuP
_cod_database_code               4348099
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.0000 0.0000 0.0000 0.01018(16) Uani 1 2 d S . P
N11 N 0.1363(4) -0.0438(3) -0.0866(2) 0.0130(8) Uani 1 1 d . . .
N12 N 0.1465(4) 0.1001(3) 0.0835(2) 0.0129(8) Uani 1 1 d . . .
C1A1 C 0.2737(5) -0.0103(4) -0.0758(3) 0.0134(9) Uani 1 1 d . . .
C1A2 C 0.1137(5) -0.1195(4) -0.1672(3) 0.0140(9) Uani 1 1 d . . .
C1A3 C 0.1317(5) 0.1661(4) 0.1646(3) 0.0138(9) Uani 1 1 d . . .
C1A4 C 0.2812(5) 0.1158(4) 0.0718(3) 0.0144(9) Uani 1 1 d . . .
C1B1 C 0.3385(5) -0.0636(4) -0.1505(3) 0.0175(10) Uani 1 1 d . . .
H1B1 H 0.4327 -0.0533 -0.1586 0.021 Uiso 1 1 calc R U .
C1B2 C 0.2398(5) -0.1314(4) -0.2074(3) 0.0180(10) Uani 1 1 d . . .
H1B2 H 0.2513 -0.1779 -0.2631 0.022 Uiso 1 1 calc R U .
C1B3 C 0.2619(5) 0.2251(4) 0.2049(3) 0.0190(10) Uani 1 1 d . . .
H1B3 H 0.2794 0.2757 0.2612 0.023 Uiso 1 1 calc R U .
C1B4 C 0.3540(5) 0.1939(4) 0.1465(3) 0.0170(10) Uani 1 1 d . . .
H1B4 H 0.4488 0.2190 0.1537 0.020 Uiso 1 1 calc R U .
C1M1 C -0.0107(5) -0.1763(4) -0.2043(3) 0.0157(9) Uani 1 1 d . . .
H1M1 H -0.0140 -0.2258 -0.2608 0.019 Uiso 1 1 calc R U .
C1M2 C 0.3418(5) 0.0647(4) -0.0025(3) 0.0173(10) Uani 1 1 d . . .
H1M2 H 0.4372 0.0827 -0.0029 0.021 Uiso 1 1 calc R U .
Cu2 Cu 0.07715(5) 0.16092(4) -0.18004(4) 0.01166(13) Uani 1 1 d . . .
N21 N 0.2204(4) 0.2638(3) -0.0952(2) 0.0136(8) Uani 1 1 d . . .
N22 N -0.0635(4) 0.2057(3) -0.0973(2) 0.0139(8) Uani 1 1 d . . .
N23 N -0.0667(4) 0.0629(3) -0.2670(3) 0.0160(8) Uani 1 1 d . . .
N24 N 0.2172(4) 0.1199(3) -0.2650(3) 0.0160(8) Uani 1 1 d . . .
C2A1 C 0.3571(5) 0.2805(4) -0.1052(3) 0.0167(10) Uani 1 1 d . . .
C2A2 C 0.2031(5) 0.3301(4) -0.0144(3) 0.0172(10) Uani 1 1 d . . .
C2A3 C -0.0442(5) 0.2800(4) -0.0169(3) 0.0171(10) Uani 1 1 d . . .
C2A4 C -0.2007(5) 0.1680(4) -0.1095(3) 0.0158(9) Uani 1 1 d . . .
C2A5 C -0.2030(5) 0.0436(4) -0.2560(3) 0.0152(9) Uani 1 1 d . . .
C2A6 C -0.0500(5) -0.0034(4) -0.3478(3) 0.0179(10) Uani 1 1 d . . .
C2A7 C 0.1970(5) 0.0474(4) -0.3461(3) 0.0170(9) Uani 1 1 d . . .
C2A8 C 0.3538(5) 0.1577(4) -0.2518(3) 0.0176(10) Uani 1 1 d . . .
C2B1 C 0.4268(5) 0.3586(4) -0.0275(3) 0.0181(10) Uani 1 1 d . . .
H2B1 H 0.5215 0.3831 -0.0170 0.022 Uiso 1 1 calc R U .
C2B2 C 0.3298(5) 0.3899(4) 0.0274(3) 0.0189(10) Uani 1 1 d . . .
H2B2 H 0.3438 0.4417 0.0831 0.023 Uiso 1 1 calc R U .
C2B3 C -0.1712(5) 0.2899(4) 0.0221(3) 0.0194(10) Uani 1 1 d . . .
H2B3 H -0.1849 0.3363 0.0773 0.023 Uiso 1 1 calc R U .
C2B4 C -0.2664(5) 0.2209(4) -0.0350(3) 0.0168(9) Uani 1 1 d . . .
H2B4 H -0.3606 0.2092 -0.0274 0.020 Uiso 1 1 calc R U .
C2B5 C -0.2711(5) -0.0369(4) -0.3320(3) 0.0191(10) Uani 1 1 d . . .
H2B5 H -0.3653 -0.0647 -0.3405 0.023 Uiso 1 1 calc R U .
C2B6 C -0.1769(5) -0.0654(4) -0.3885(3) 0.0222(11) Uani 1 1 d . . .
H2B6 H -0.1915 -0.1165 -0.4446 0.027 Uiso 1 1 calc R U .
C2B7 C 0.3226(6) 0.0383(5) -0.3857(3) 0.0252(12) Uani 1 1 d . . .
H2B7 H 0.3352 -0.0071 -0.4418 0.030 Uiso 1 1 calc R U .
C2B8 C 0.4206(5) 0.1070(4) -0.3280(3) 0.0217(11) Uani 1 1 d . . .
H2B8 H 0.5146 0.1193 -0.3361 0.026 Uiso 1 1 calc R U .
C2M1 C 0.0791(5) 0.3387(4) 0.0213(3) 0.0186(10) Uani 1 1 d . . .
H2M1 H 0.0792 0.3894 0.0767 0.022 Uiso 1 1 calc R U .
C2M2 C -0.2654(5) 0.0924(4) -0.1828(3) 0.0163(10) Uani 1 1 d . . .
H2M2 H -0.3606 0.0722 -0.1830 0.020 Uiso 1 1 calc R U .
C2M3 C 0.0734(5) -0.0106(4) -0.3848(3) 0.0194(10) Uani 1 1 d . . .
H2M3 H 0.0727 -0.0592 -0.4415 0.023 Uiso 1 1 calc R U .
C2M4 C 0.4194(5) 0.2309(4) -0.1780(3) 0.0165(10) Uani 1 1 d . . .
H2M4 H 0.5149 0.2489 -0.1769 0.020 Uiso 1 1 calc R U .
Cu3 Cu 0.04579(6) 0.59595(5) 0.60700(4) 0.01234(13) Uani 1 1 d . . .
N31 N 0.1769(4) 0.6834(3) 0.5398(3) 0.0151(8) Uani 1 1 d . . .
N32 N -0.1074(4) 0.6239(3) 0.5274(3) 0.0134(7) Uani 1 1 d . . .
N33 N -0.0860(4) 0.5140(3) 0.6779(3) 0.0159(8) Uani 1 1 d . . .
N34 N 0.1984(4) 0.5709(3) 0.6876(3) 0.0146(8) Uani 1 1 d . . .
C3A1 C 0.3146(5) 0.7065(4) 0.5561(3) 0.0175(9) Uani 1 1 d . . .
C3A2 C 0.1472(5) 0.7321(4) 0.4662(3) 0.0166(9) Uani 1 1 d . . .
C3A3 C -0.0990(5) 0.6822(4) 0.4562(3) 0.0166(9) Uani 1 1 d . . .
C3A4 C -0.2431(5) 0.5929(4) 0.5342(3) 0.0165(9) Uani 1 1 d . . .
C3A5 C -0.2243(5) 0.4948(4) 0.6639(3) 0.0157(9) Uani 1 1 d . . .
C3A6 C -0.0568(5) 0.4624(4) 0.7495(3) 0.0171(9) Uani 1 1 d . . .
C3A7 C 0.1907(5) 0.5112(4) 0.7578(3) 0.0155(9) Uani 1 1 d . . .
C3A8 C 0.3340(5) 0.6081(4) 0.6847(3) 0.0154(9) Uani 1 1 d . . .
C3B1 C 0.3721(5) 0.7707(4) 0.4915(3) 0.0216(10) Uani 1 1 d . . .
H3B1 H 0.4652 0.7975 0.4887 0.026 Uiso 1 1 calc R U .
C3B2 C 0.2690(5) 0.7856(4) 0.4362(3) 0.0192(10) Uani 1 1 d . . .
H3B2 H 0.2756 0.8244 0.3863 0.023 Uiso 1 1 calc R U .
C3B3 C -0.2320(5) 0.6857(4) 0.4174(3) 0.0178(10) Uani 1 1 d . . .
H3B3 H -0.2535 0.7199 0.3672 0.021 Uiso 1 1 calc R U .
C3B4 C -0.3212(5) 0.6308(4) 0.4661(3) 0.0180(10) Uani 1 1 d . . .
H3B4 H -0.4171 0.6196 0.4568 0.022 Uiso 1 1 calc R U .
C3B5 C -0.2819(5) 0.4313(4) 0.7293(3) 0.0210(10) Uani 1 1 d . . .
H3B5 H -0.3754 0.4079 0.7343 0.025 Uiso 1 1 calc R U .
C3B6 C -0.1793(5) 0.4116(4) 0.7813(3) 0.0207(10) Uani 1 1 d . . .
H3B6 H -0.1860 0.3714 0.8303 0.025 Uiso 1 1 calc R U .
C3B7 C 0.3226(5) 0.5118(4) 0.7997(3) 0.0193(10) Uani 1 1 d . . .
H3B7 H 0.3439 0.4770 0.8496 0.023 Uiso 1 1 calc R U .
C3B8 C 0.4111(5) 0.5717(4) 0.7540(3) 0.0202(10) Uani 1 1 d . . .
H3B8 H 0.5067 0.5867 0.7658 0.024 Uiso 1 1 calc R U .
C3M1 C 0.0191(5) 0.7308(4) 0.4272(3) 0.0182(10) Uani 1 1 d . . .
H3M1 H 0.0120 0.7666 0.3759 0.022 Uiso 1 1 calc R U .
C3M2 C -0.2977(5) 0.5324(4) 0.5978(3) 0.0194(10) Uani 1 1 d . . .
H3M2 H -0.3934 0.5155 0.5957 0.023 Uiso 1 1 calc R U .
C3M3 C 0.0736(5) 0.4607(4) 0.7861(3) 0.0170(10) Uani 1 1 d . . .
H3M3 H 0.0817 0.4210 0.8348 0.020 Uiso 1 1 calc R U .
C3M4 C 0.3888(5) 0.6724(4) 0.6245(3) 0.0168(10) Uani 1 1 d . . .
H3M4 H 0.4841 0.6949 0.6302 0.020 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
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'
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 N11 180.0 2 .
N11 Cu1 N12 89.90(15) 2 .
N11 Cu1 N12 90.10(15) . .
N11 Cu1 N12 90.10(15) 2 2
N11 Cu1 N12 89.90(15) . 2
N12 Cu1 N12 180.0 . 2
C1A1 N11 C1A2 105.1(4) . .
C1A1 N11 Cu1 127.4(3) . .
C1A2 N11 Cu1 127.4(3) . .
C1A4 N12 C1A3 105.9(4) . .
C1A4 N12 Cu1 127.1(3) . .
C1A3 N12 Cu1 127.0(3) . .
N11 C1A1 C1M2 124.9(4) . .
N11 C1A1 C1B1 111.1(4) . .
C1M2 C1A1 C1B1 124.0(4) . .
C1M1 C1A2 N11 125.3(4) . .
C1M1 C1A2 C1B2 124.5(4) . .
N11 C1A2 C1B2 110.2(4) . .
N12 C1A3 C1M1 126.0(4) . 2
N12 C1A3 C1B3 110.1(4) . .
C1M1 C1A3 C1B3 123.9(4) 2 .
N12 C1A4 C1M2 125.5(4) . .
N12 C1A4 C1B4 110.7(4) . .
C1M2 C1A4 C1B4 123.8(4) . .
C1B2 C1B1 C1A1 106.7(4) . .
C1B2 C1B1 H1B1 126.6 . .
C1A1 C1B1 H1B1 126.6 . .
C1B1 C1B2 C1A2 106.9(4) . .
C1B1 C1B2 H1B2 126.6 . .
C1A2 C1B2 H1B2 126.6 . .
C1B4 C1B3 C1A3 106.5(4) . .
C1B4 C1B3 H1B3 126.8 . .
C1A3 C1B3 H1B3 126.8 . .
C1B3 C1B4 C1A4 106.8(4) . .
C1B3 C1B4 H1B4 126.6 . .
C1A4 C1B4 H1B4 126.6 . .
C1A2 C1M1 C1A3 124.4(4) . 2
C1A2 C1M1 H1M1 117.8 . .
C1A3 C1M1 H1M1 117.8 2 .
C1A1 C1M2 C1A4 125.0(4) . .
C1A1 C1M2 H1M2 117.5 . .
C1A4 C1M2 H1M2 117.5 . .
N23 Cu2 N22 89.95(16) . .
N23 Cu2 N24 90.03(16) . .
N22 Cu2 N24 178.24(15) . .
N23 Cu2 N21 177.88(15) . .
N22 Cu2 N21 89.92(15) . .
N24 Cu2 N21 90.03(16) . .
C2A2 N21 C2A1 105.9(4) . .
C2A2 N21 Cu2 127.3(3) . .
C2A1 N21 Cu2 126.8(3) . .
C2A3 N22 C2A4 105.6(4) . .
C2A3 N22 Cu2 127.4(3) . .
C2A4 N22 Cu2 127.0(3) . .
C2A6 N23 C2A5 105.3(4) . .
C2A6 N23 Cu2 127.4(3) . .
C2A5 N23 Cu2 127.2(3) . .
C2A7 N24 C2A8 106.3(4) . .
C2A7 N24 Cu2 127.1(3) . .
C2A8 N24 Cu2 126.5(3) . .
N21 C2A1 C2M4 125.4(4) . .
N21 C2A1 C2B1 109.8(4) . .
C2M4 C2A1 C2B1 124.7(4) . .
N21 C2A2 C2M1 124.7(4) . .
N21 C2A2 C2B2 110.7(4) . .
C2M1 C2A2 C2B2 124.6(5) . .
N22 C2A3 C2M1 125.1(5) . .
N22 C2A3 C2B3 110.5(4) . .
C2M1 C2A3 C2B3 124.5(5) . .
C2M2 C2A4 N22 125.3(4) . .
C2M2 C2A4 C2B4 125.0(4) . .
N22 C2A4 C2B4 109.6(4) . .
N23 C2A5 C2M2 125.3(4) . .
N23 C2A5 C2B5 109.8(4) . .
C2M2 C2A5 C2B5 124.9(4) . .
N23 C2A6 C2M3 124.6(4) . .
N23 C2A6 C2B6 110.9(4) . .
C2M3 C2A6 C2B6 124.4(5) . .
N24 C2A7 C2M3 125.4(4) . .
N24 C2A7 C2B7 110.4(4) . .
C2M3 C2A7 C2B7 124.2(5) . .
C2M4 C2A8 N24 126.2(4) . .
C2M4 C2A8 C2B8 124.2(5) . .
N24 C2A8 C2B8 109.6(4) . .
C2B2 C2B1 C2A1 106.5(4) . .
C2B2 C2B1 H2B1 126.7 . .
C2A1 C2B1 H2B1 126.7 . .
C2B1 C2B2 C2A2 107.1(4) . .
C2B1 C2B2 H2B2 126.5 . .
C2A2 C2B2 H2B2 126.5 . .
C2B4 C2B3 C2A3 106.5(4) . .
C2B4 C2B3 H2B3 126.7 . .
C2A3 C2B3 H2B3 126.7 . .
C2B3 C2B4 C2A4 107.8(4) . .
C2B3 C2B4 H2B4 126.1 . .
C2A4 C2B4 H2B4 126.1 . .
C2B6 C2B5 C2A5 107.4(4) . .
C2B6 C2B5 H2B5 126.3 . .
C2A5 C2B5 H2B5 126.3 . .
C2B5 C2B6 C2A6 106.6(4) . .
C2B5 C2B6 H2B6 126.7 . .
C2A6 C2B6 H2B6 126.7 . .
C2B8 C2B7 C2A7 107.0(5) . .
C2B8 C2B7 H2B7 126.5 . .
C2A7 C2B7 H2B7 126.5 . .
C2B7 C2B8 C2A8 106.6(5) . .
C2B7 C2B8 H2B8 126.7 . .
C2A8 C2B8 H2B8 126.7 . .
C2A3 C2M1 C2A2 125.6(5) . .
C2A3 C2M1 H2M1 117.2 . .
C2A2 C2M1 H2M1 117.2 . .
C2A4 C2M2 C2A5 125.2(5) . .
C2A4 C2M2 H2M2 117.4 . .
C2A5 C2M2 H2M2 117.4 . .
C2A7 C2M3 C2A6 125.4(5) . .
C2A7 C2M3 H2M3 117.3 . .
C2A6 C2M3 H2M3 117.3 . .
C2A8 C2M4 C2A1 124.9(4) . .
C2A8 C2M4 H2M4 117.5 . .
C2A1 C2M4 H2M4 117.5 . .
N34 Cu3 N31 89.82(15) . .
N34 Cu3 N32 178.94(17) . .
N31 Cu3 N32 90.02(15) . .
N34 Cu3 N33 90.16(15) . .
N31 Cu3 N33 177.63(17) . .
N32 Cu3 N33 89.95(15) . .
C3A1 N31 C3A2 105.6(4) . .
C3A1 N31 Cu3 127.5(3) . .
C3A2 N31 Cu3 126.9(3) . .
C3A4 N32 C3A3 105.4(4) . .
C3A4 N32 Cu3 127.4(3) . .
C3A3 N32 Cu3 127.2(3) . .
C3A5 N33 C3A6 105.3(4) . .
C3A5 N33 Cu3 127.5(3) . .
C3A6 N33 Cu3 127.2(3) . .
C3A8 N34 C3A7 105.3(4) . .
C3A8 N34 Cu3 127.5(3) . .
C3A7 N34 Cu3 127.2(3) . .
N31 C3A1 C3M4 125.2(4) . .
N31 C3A1 C3B1 110.1(4) . .
C3M4 C3A1 C3B1 124.7(5) . .
N31 C3A2 C3M1 125.3(4) . .
N31 C3A2 C3B2 110.1(4) . .
C3M1 C3A2 C3B2 124.6(4) . .
C3M1 C3A3 N32 125.0(4) . .
C3M1 C3A3 C3B3 124.8(4) . .
N32 C3A3 C3B3 110.2(4) . .
N32 C3A4 C3M2 124.8(4) . .
N32 C3A4 C3B4 110.7(4) . .
C3M2 C3A4 C3B4 124.5(4) . .
N33 C3A5 C3M2 124.8(4) . .
N33 C3A5 C3B5 110.1(4) . .
C3M2 C3A5 C3B5 125.1(4) . .
N33 C3A6 C3M3 124.5(4) . .
N33 C3A6 C3B6 110.3(4) . .
C3M3 C3A6 C3B6 125.2(4) . .
C3M3 C3A7 N34 125.2(4) . .
C3M3 C3A7 C3B7 124.1(4) . .
N34 C3A7 C3B7 110.7(4) . .
N34 C3A8 C3M4 125.3(4) . .
N34 C3A8 C3B8 110.3(4) . .
C3M4 C3A8 C3B8 124.4(4) . .
C3B2 C3B1 C3A1 107.0(4) . .
C3B2 C3B1 H3B1 126.5 . .
C3A1 C3B1 H3B1 126.5 . .
C3B1 C3B2 C3A2 107.2(4) . .
C3B1 C3B2 H3B2 126.4 . .
C3A2 C3B2 H3B2 126.4 . .
C3B4 C3B3 C3A3 106.9(4) . .
C3B4 C3B3 H3B3 126.5 . .
C3A3 C3B3 H3B3 126.5 . .
C3B3 C3B4 C3A4 106.8(4) . .
C3B3 C3B4 H3B4 126.6 . .
C3A4 C3B4 H3B4 126.6 . .
C3B6 C3B5 C3A5 107.1(4) . .
C3B6 C3B5 H3B5 126.4 . .
C3A5 C3B5 H3B5 126.4 . .
C3B5 C3B6 C3A6 107.2(4) . .
C3B5 C3B6 H3B6 126.4 . .
C3A6 C3B6 H3B6 126.4 . .
C3B8 C3B7 C3A7 106.4(4) . .
C3B8 C3B7 H3B7 126.8 . .
C3A7 C3B7 H3B7 126.8 . .
C3B7 C3B8 C3A8 107.3(4) . .
C3B7 C3B8 H3B8 126.3 . .
C3A8 C3B8 H3B8 126.3 . .
C3A3 C3M1 C3A2 125.5(4) . .
C3A3 C3M1 H3M1 117.3 . .
C3A2 C3M1 H3M1 117.3 . .
C3A5 C3M2 C3A4 125.5(5) . .
C3A5 C3M2 H3M2 117.3 . .
C3A4 C3M2 H3M2 117.3 . .
C3A7 C3M3 C3A6 125.6(4) . .
C3A7 C3M3 H3M3 117.2 . .
C3A6 C3M3 H3M3 117.2 . .
C3A8 C3M4 C3A1 124.7(4) . .
C3A8 C3M4 H3M4 117.7 . .
C3A1 C3M4 H3M4 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N11 1.996(4) 2
Cu1 N11 1.996(4) .
Cu1 N12 1.999(4) .
Cu1 N12 1.999(4) 2
N11 C1A1 1.371(6) .
N11 C1A2 1.380(6) .
N12 C1A4 1.360(6) .
N12 C1A3 1.367(6) .
C1A1 C1M2 1.384(7) .
C1A1 C1B1 1.432(6) .
C1A2 C1M1 1.377(6) .
C1A2 C1B2 1.443(6) .
C1A3 C1M1 1.389(6) 2
C1A3 C1B3 1.445(6) .
C1A4 C1M2 1.394(7) .
C1A4 C1B4 1.433(6) .
C1B1 C1B2 1.354(7) .
C1B1 H1B1 0.9500 .
C1B2 H1B2 0.9500 .
C1B3 C1B4 1.353(7) .
C1B3 H1B3 0.9500 .
C1B4 H1B4 0.9500 .
C1M1 C1A3 1.389(6) 2
C1M1 H1M1 0.9500 .
C1M2 H1M2 0.9500 .
Cu2 N23 1.997(4) .
Cu2 N22 1.999(4) .
Cu2 N24 2.001(4) .
Cu2 N21 2.004(4) .
N21 C2A2 1.371(6) .
N21 C2A1 1.375(6) .
N22 C2A3 1.368(6) .
N22 C2A4 1.378(6) .
N23 C2A6 1.371(6) .
N23 C2A5 1.375(6) .
N24 C2A7 1.365(6) .
N24 C2A8 1.373(6) .
C2A1 C2M4 1.379(7) .
C2A1 C2B1 1.449(6) .
C2A2 C2M1 1.389(7) .
C2A2 C2B2 1.427(6) .
C2A3 C2M1 1.380(7) .
C2A3 C2B3 1.439(7) .
C2A4 C2M2 1.375(7) .
C2A4 C2B4 1.433(6) .
C2A5 C2M2 1.380(7) .
C2A5 C2B5 1.443(6) .
C2A6 C2M3 1.389(7) .
C2A6 C2B6 1.432(7) .
C2A7 C2M3 1.382(7) .
C2A7 C2B7 1.429(7) .
C2A8 C2M4 1.369(7) .
C2A8 C2B8 1.446(7) .
C2B1 C2B2 1.361(7) .
C2B1 H2B1 0.9500 .
C2B2 H2B2 0.9500 .
C2B3 C2B4 1.339(7) .
C2B3 H2B3 0.9500 .
C2B4 H2B4 0.9500 .
C2B5 C2B6 1.344(7) .
C2B5 H2B5 0.9500 .
C2B6 H2B6 0.9500 .
C2B7 C2B8 1.360(7) .
C2B7 H2B7 0.9500 .
C2B8 H2B8 0.9500 .
C2M1 H2M1 0.9500 .
C2M2 H2M2 0.9500 .
C2M3 H2M3 0.9500 .
C2M4 H2M4 0.9500 .
Cu3 N34 1.989(4) .
Cu3 N31 1.997(4) .
Cu3 N32 1.998(4) .
Cu3 N33 1.999(4) .
N31 C3A1 1.369(6) .
N31 C3A2 1.376(5) .
N32 C3A4 1.371(6) .
N32 C3A3 1.381(6) .
N33 C3A5 1.371(6) .
N33 C3A6 1.373(6) .
N34 C3A8 1.375(6) .
N34 C3A7 1.378(6) .
C3A1 C3M4 1.388(6) .
C3A1 C3B1 1.439(7) .
C3A2 C3M1 1.379(6) .
C3A2 C3B2 1.431(7) .
C3A3 C3M1 1.371(7) .
C3A3 C3B3 1.436(6) .
C3A4 C3M2 1.388(7) .
C3A4 C3B4 1.433(6) .
C3A5 C3M2 1.383(6) .
C3A5 C3B5 1.442(7) .
C3A6 C3M3 1.395(6) .
C3A6 C3B6 1.436(7) .
C3A7 C3M3 1.368(7) .
C3A7 C3B7 1.431(6) .
C3A8 C3M4 1.381(7) .
C3A8 C3B8 1.430(6) .
C3B1 C3B2 1.342(7) .
C3B1 H3B1 0.9500 .
C3B2 H3B2 0.9500 .
C3B3 C3B4 1.356(7) .
C3B3 H3B3 0.9500 .
C3B4 H3B4 0.9500 .
C3B5 C3B6 1.333(7) .
C3B5 H3B5 0.9500 .
C3B6 H3B6 0.9500 .
C3B7 C3B8 1.358(7) .
C3B7 H3B7 0.9500 .
C3B8 H3B8 0.9500 .
C3M1 H3M1 0.9500 .
C3M2 H3M2 0.9500 .
C3M3 H3M3 0.9500 .
C3M4 H3M4 0.9500 .
