#------------------------------------------------------------------------------
#$Date: 2015-07-11 01:23:02 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143680 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/53/7035339.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_7035339
loop_
_publ_author_name
'Fang, Xianshi'
'Han, Zhen'
'Xu, Chenglong'
'Li, Xiaohong'
'Wang, Yong'
'Hu, Chuanjiang'
_publ_section_title
;
 Discrimination between alkyl and aryl substituents of chiral monoamines
 by m-phthalic diamide-linked zinc bisporphyrinates.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12511
_journal_page_last               12515
_journal_paper_doi               10.1039/c5dt01767j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C97 H62 Cu2 N10 O2'
_chemical_formula_sum            'C97 H62 Cu2 N10 O2'
_chemical_formula_weight         1526.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-10 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8413(2)
_cell_length_b                   17.8413(2)
_cell_length_c                   27.0941(5)
_cell_measurement_reflns_used    8988
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.4010
_cell_measurement_theta_min      3.2720
_cell_volume                     8624.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20873
_diffrn_reflns_theta_full        73.44
_diffrn_reflns_theta_max         73.44
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.6000
_exptl_crystal_size_mid          0.5000
_exptl_crystal_size_min          0.3500
_platon_squeeze_details
;
;
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8083
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0858P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                7308
_reflns_number_total             8083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01767j2.cif
_cod_data_source_block           cupor
_cod_depositor_comments
'Adding full bibliography for 7035339--7035340.cif.'
_cod_database_code               7035339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
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 0.49435(2) 0.28908(2) 0.236376(13) 0.05466(13) Uani 1 1 d . . .
N1 N 0.47322(15) 0.33383(13) 0.30242(9) 0.0542(5) Uani 1 1 d . . .
N2 N 0.58251(16) 0.23371(15) 0.26435(10) 0.0597(6) Uani 1 1 d . . .
N3 N 0.51215(18) 0.23930(15) 0.17069(10) 0.0643(6) Uani 1 1 d . . .
N4 N 0.40151(15) 0.33786(14) 0.20905(9) 0.0565(5) Uani 1 1 d . . .
C(A1 C 0.41178(19) 0.37473(18) 0.31551(11) 0.0584(7) Uani 1 1 d . . .
C(A2 C 0.51968(19) 0.33319(17) 0.34242(12) 0.0579(6) Uani 1 1 d . . .
C(A3 C 0.61403(19) 0.24520(18) 0.31027(12) 0.0626(8) Uani 1 1 d . . .
C(A4 C 0.6278(2) 0.18256(19) 0.24137(14) 0.0691(9) Uani 1 1 d . A .
C(A5 C 0.5686(2) 0.1896(2) 0.15940(14) 0.0720(9) Uani 1 1 d . A .
C(A6 C 0.4728(2) 0.24996(19) 0.12862(12) 0.0642(7) Uani 1 1 d . . .
C(A7 C 0.37489(19) 0.33317(17) 0.16203(12) 0.0576(6) Uani 1 1 d . . .
C(A8 C 0.34767(17) 0.37568(16) 0.23560(12) 0.0568(6) Uani 1 1 d . . .
C(B1 C 0.4208(2) 0.4011(2) 0.36567(13) 0.0648(7) Uani 1 1 d . . .
H(B1 H 0.3862 0.4300 0.3836 0.078 Uiso 1 1 calc R . .
C(B2 C 0.4871(2) 0.3768(2) 0.38181(13) 0.0661(8) Uani 1 1 d . . .
H(B2 H 0.5085 0.3864 0.4129 0.079 Uiso 1 1 calc R . .
C(B3 C 0.6787(2) 0.1976(2) 0.31574(14) 0.0722(9) Uani 1 1 d . . .
H(B3 H 0.7101 0.1949 0.3435 0.087 Uiso 1 1 calc R . .
C(B4 C 0.6859(3) 0.1576(2) 0.27376(15) 0.0807(11) Uani 1 1 d . . .
H(B4 H 0.7221 0.1206 0.2671 0.097 Uiso 1 1 calc R . .
C(B5 C 0.5647(3) 0.1706(2) 0.10809(15) 0.0780(10) Uani 1 1 d . . .
H(B5 H 0.5968 0.1377 0.0911 0.094 Uiso 1 1 calc R . .
C(B6 C 0.5065(2) 0.2085(2) 0.08887(15) 0.0732(10) Uani 1 1 d . . .
H(B6 H 0.4908 0.2080 0.0558 0.088 Uiso 1 1 calc R . .
C(B7 C 0.3031(2) 0.3709(2) 0.15823(13) 0.0632(7) Uani 1 1 d . . .
H(B7 H 0.2740 0.3767 0.1295 0.076 Uiso 1 1 calc R . .
C(B8 C 0.2862(2) 0.3959(2) 0.20355(12) 0.0638(7) Uani 1 1 d . . .
H(B8 H 0.2425 0.4217 0.2128 0.077 Uiso 1 1 calc R . .
C(M1 C 0.58784(19) 0.29360(17) 0.34602(12) 0.0590(7) Uani 1 1 d . . .
C(M2 C 0.6209(3) 0.1604(2) 0.19200(14) 0.0750(10) Uani 1 1 d . . .
C(M3 C 0.4080(2) 0.29322(18) 0.12314(11) 0.0617(7) Uani 1 1 d . . .
C(M4 C 0.35034(19) 0.39143(17) 0.28598(11) 0.0571(7) Uani 1 1 d . . .
C11 C 0.62995(19) 0.30141(17) 0.39348(13) 0.0614(7) Uani 1 1 d . . .
C12 C 0.62854(17) 0.24439(17) 0.42949(11) 0.0544(6) Uani 1 1 d . . .
C13 C 0.66861(18) 0.2517(2) 0.47343(14) 0.0644(8) Uani 1 1 d . . .
H13 H 0.6678 0.2134 0.4973 0.077 Uiso 1 1 calc R . .
C14 C 0.7098(2) 0.3167(2) 0.48120(18) 0.0794(10) Uani 1 1 d . . .
H14 H 0.7367 0.3226 0.5108 0.095 Uiso 1 1 calc R . .
C15 C 0.7118(3) 0.3727(2) 0.4460(2) 0.0961(14) Uani 1 1 d . . .
H15 H 0.7402 0.4162 0.4518 0.115 Uiso 1 1 calc R . .
C16 C 0.6725(2) 0.3653(2) 0.40244(18) 0.0809(11) Uani 1 1 d . . .
H16 H 0.6744 0.4037 0.3787 0.097 Uiso 1 1 calc R . .
N5 N 0.58499(14) 0.18108(14) 0.41747(9) 0.0549(6) Uani 1 1 d . . .
H5 H 0.5568 0.1863 0.3915 0.066 Uiso 1 1 calc R . .
C1 C 0.57990(15) 0.11343(16) 0.43985(10) 0.0500(6) Uani 1 1 d . . .
O1 O 0.60631(13) 0.09963(12) 0.48028(8) 0.0620(5) Uani 1 1 d . . .
C2 C 0.53767(15) 0.05573(15) 0.41111(10) 0.0470(5) Uani 1 1 d . . .
C3 C 0.5000 0.0000 0.43658(12) 0.0461(7) Uani 1 2 d S . .
H3 H 0.5000 0.0000 0.4713 0.055 Uiso 1 2 calc SR . .
C4 C 0.53784(18) 0.05467(17) 0.35930(11) 0.0546(6) Uani 1 1 d . . .
H4 H 0.5643 0.0920 0.3421 0.065 Uiso 1 1 calc R . .
C5 C 0.5000 0.0000 0.33304(14) 0.0585(10) Uani 1 2 d S . .
C6 C 0.5000 0.0000 0.27707(16) 0.0818(15) Uani 1 2 d S . .
H6A H 0.4708 -0.0421 0.2651 0.123 Uiso 0.50 1 calc PR . .
H6B H 0.5511 -0.0042 0.2651 0.123 Uiso 0.50 1 calc PR . .
H6C H 0.4781 0.0463 0.2651 0.123 Uiso 0.50 1 calc PR . .
C21A C 0.6697(5) 0.1010(3) 0.1711(3) 0.0879(17) Uani 0.604(13) 1 d PGU A 1
C22A C 0.6445(6) 0.0278(4) 0.1652(3) 0.107(3) Uani 0.604(13) 1 d PGU A 1
H22A H 0.5949 0.0153 0.1736 0.129 Uiso 0.604(13) 1 calc PR A 1
C23A C 0.6926(7) -0.0268(3) 0.1470(3) 0.131(3) Uani 0.604(13) 1 d PGU A 1
H23A H 0.6755 -0.0763 0.1430 0.157 Uiso 0.604(13) 1 calc PR A 1
C24A C 0.7659(6) -0.0083(5) 0.1346(4) 0.136(4) Uani 0.604(13) 1 d PGU A 1
H24A H 0.7984 -0.0453 0.1222 0.163 Uiso 0.604(13) 1 calc PR A 1
C25A C 0.7911(4) 0.0649(6) 0.1404(4) 0.135(4) Uani 0.604(13) 1 d PGU A 1
H25A H 0.8406 0.0774 0.1321 0.162 Uiso 0.604(13) 1 calc PR A 1
C26A C 0.7430(4) 0.1195(5) 0.1587(3) 0.108(3) Uani 0.604(13) 1 d PGU A 1
H26A H 0.7600 0.1690 0.1627 0.130 Uiso 0.604(13) 1 calc PR A 1
C21B C 0.6884(6) 0.1100(4) 0.1756(4) 0.0879(17) Uani 0.396(13) 1 d PGU A 2
C22B C 0.6882(7) 0.0349(5) 0.1893(5) 0.108(4) Uani 0.396(13) 1 d PGU A 2
H22B H 0.6503 0.0165 0.2101 0.130 Uiso 0.396(13) 1 calc PR A 2
C23B C 0.7440(8) -0.0129(4) 0.1722(6) 0.114(4) Uani 0.396(13) 1 d PGU A 2
H23B H 0.7438 -0.0637 0.1814 0.137 Uiso 0.396(13) 1 calc PR A 2
C24B C 0.8000(6) 0.0144(5) 0.1414(5) 0.109(4) Uani 0.396(13) 1 d PGU A 2
H24B H 0.8377 -0.0179 0.1298 0.131 Uiso 0.396(13) 1 calc PR A 2
C25B C 0.8002(5) 0.0895(5) 0.1277(4) 0.091(3) Uani 0.396(13) 1 d PGU A 2
H25B H 0.8381 0.1079 0.1068 0.110 Uiso 0.396(13) 1 calc PR A 2
C26B C 0.7444(6) 0.1373(3) 0.1448(4) 0.074(3) Uani 0.396(13) 1 d PGU A 2
H26B H 0.7446 0.1880 0.1355 0.089 Uiso 0.396(13) 1 calc PR A 2
C31 C 0.3696(2) 0.2915(2) 0.07432(13) 0.0672(8) Uani 1 1 d U . .
C32 C 0.3348(3) 0.2263(3) 0.0568(2) 0.0949(12) Uani 1 1 d U . .
H32 H 0.3320 0.1835 0.0769 0.114 Uiso 1 1 calc R . .
C33 C 0.3047(3) 0.2252(4) 0.0100(2) 0.1084(15) Uani 1 1 d U . .
H33 H 0.2833 0.1806 -0.0020 0.130 Uiso 1 1 calc R . .
C34 C 0.3053(3) 0.2875(3) -0.01966(19) 0.0949(13) Uani 1 1 d U . .
H34 H 0.2841 0.2860 -0.0514 0.114 Uiso 1 1 calc R . .
C35 C 0.3364(3) 0.3503(3) -0.00248(17) 0.0952(13) Uani 1 1 d U . .
H35 H 0.3379 0.3932 -0.0227 0.114 Uiso 1 1 calc R . .
C36 C 0.3666(3) 0.3535(3) 0.04458(15) 0.0811(10) Uani 1 1 d U . .
H36 H 0.3855 0.3993 0.0564 0.097 Uiso 1 1 calc R . .
C41 C 0.28481(19) 0.4276(2) 0.31047(12) 0.0614(7) Uani 1 1 d . . .
C42 C 0.2453(2) 0.3879(2) 0.34667(14) 0.0764(9) Uani 1 1 d . . .
H42 H 0.2591 0.3384 0.3543 0.092 Uiso 1 1 calc R . .
C43 C 0.1859(3) 0.4214(3) 0.37134(17) 0.0901(12) Uani 1 1 d . . .
H43 H 0.1598 0.3948 0.3959 0.108 Uiso 1 1 calc R . .
C44 C 0.1651(2) 0.4939(3) 0.35982(18) 0.0918(13) Uani 1 1 d . . .
H44 H 0.1247 0.5166 0.3763 0.110 Uiso 1 1 calc R . .
C45 C 0.2038(3) 0.5326(3) 0.32405(19) 0.0905(12) Uani 1 1 d . . .
H45 H 0.1897 0.5820 0.3164 0.109 Uiso 1 1 calc R . .
C46 C 0.2627(2) 0.5004(2) 0.29936(16) 0.0737(9) Uani 1 1 d . . .
H46 H 0.2881 0.5276 0.2748 0.088 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N1 Cu1 N2 90.36(11) . .
N1 Cu1 N4 90.08(10) . .
N2 Cu1 N4 175.86(11) . .
N1 Cu1 N3 176.96(12) . .
N2 Cu1 N3 89.60(12) . .
N4 Cu1 N3 89.74(12) . .
C(A1 N1 C(A2 106.6(3) . .
C(A1 N1 Cu1 126.8(2) . .
C(A2 N1 Cu1 126.5(2) . .
C(A4 N2 C(A3 105.6(3) . .
C(A4 N2 Cu1 128.3(3) . .
C(A3 N2 Cu1 125.9(2) . .
C(A6 N3 C(A5 106.4(3) . .
C(A6 N3 Cu1 127.0(2) . .
C(A5 N3 Cu1 126.6(3) . .
C(A7 N4 C(A8 106.0(3) . .
C(A7 N4 Cu1 127.2(2) . .
C(A8 N4 Cu1 126.4(2) . .
N1 C(A1 C(M4 126.8(3) . .
N1 C(A1 C(B1 109.2(3) . .
C(M4 C(A1 C(B1 124.0(3) . .
N1 C(A2 C(M1 125.7(3) . .
N1 C(A2 C(B2 109.8(3) . .
C(M1 C(A2 C(B2 124.5(3) . .
C(M1 C(A3 N2 126.0(3) . .
C(M1 C(A3 C(B3 124.6(3) . .
N2 C(A3 C(B3 109.4(3) . .
N2 C(A4 C(M2 124.9(3) . .
N2 C(A4 C(B4 110.9(3) . .
C(M2 C(A4 C(B4 124.2(3) . .
N3 C(A5 C(M2 126.4(3) . .
N3 C(A5 C(B5 109.4(3) . .
C(M2 C(A5 C(B5 124.2(3) . .
N3 C(A6 C(M3 126.6(3) . .
N3 C(A6 C(B6 110.0(3) . .
C(M3 C(A6 C(B6 123.4(3) . .
N4 C(A7 C(M3 125.9(3) . .
N4 C(A7 C(B7 110.2(3) . .
C(M3 C(A7 C(B7 123.7(3) . .
N4 C(A8 C(M4 125.9(3) . .
N4 C(A8 C(B8 109.7(3) . .
C(M4 C(A8 C(B8 124.4(3) . .
C(B2 C(B1 C(A1 107.5(3) . .
C(B1 C(B2 C(A2 106.9(3) . .
C(B4 C(B3 C(A3 107.6(3) . .
C(B3 C(B4 C(A4 106.5(3) . .
C(B6 C(B5 C(A5 107.1(3) . .
C(B5 C(B6 C(A6 106.9(4) . .
C(B8 C(B7 C(A7 106.7(3) . .
C(B7 C(B8 C(A8 107.3(3) . .
C(A3 C(M1 C(A2 123.9(3) . .
C(A3 C(M1 C11 119.5(3) . .
C(A2 C(M1 C11 116.5(3) . .
C(A5 C(M2 C(A4 124.1(3) . .
C(A5 C(M2 C21A 114.8(4) . .
C(A4 C(M2 C21A 121.0(4) . .
C(A5 C(M2 C21B 123.5(5) . .
C(A4 C(M2 C21B 111.5(6) . .
C21A C(M2 C21B 14.4(7) . .
C(A6 C(M3 C(A7 123.3(3) . .
C(A6 C(M3 C31 117.6(3) . .
C(A7 C(M3 C31 118.9(3) . .
C(A1 C(M4 C(A8 123.2(3) . .
C(A1 C(M4 C41 117.1(3) . .
C(A8 C(M4 C41 119.7(3) . .
C16 C11 C12 118.7(3) . .
C16 C11 C(M1 120.0(3) . .
C12 C11 C(M1 121.3(3) . .
C13 C12 N5 123.7(3) . .
C13 C12 C11 120.9(3) . .
N5 C12 C11 115.3(3) . .
C14 C13 C12 118.6(3) . .
C15 C14 C13 120.9(4) . .
C16 C15 C14 120.6(4) . .
C15 C16 C11 120.3(4) . .
C1 N5 C12 130.4(2) . .
O1 C1 N5 123.9(3) . .
O1 C1 C2 121.6(3) . .
N5 C1 C2 114.5(2) . .
C3 C2 C4 119.3(3) . .
C3 C2 C1 118.7(2) . .
C4 C2 C1 121.9(3) . .
C2 C3 C2 120.2(3) 6_544 .
C5 C4 C2 121.5(3) . .
C4 C5 C4 118.1(4) . 6_544
C4 C5 C6 120.95(18) . .
C4 C5 C6 120.95(18) 6_544 .
C22A C21A C26A 120.0 . .
C22A C21A C(M2 121.7(5) . .
C26A C21A C(M2 118.3(5) . .
C21A C22A C23A 120.0 . .
C24A C23A C22A 120.0 . .
C25A C24A C23A 120.0 . .
C24A C25A C26A 120.0 . .
C25A C26A C21A 120.0 . .
C22B C21B C26B 120.0 . .
C22B C21B C(M2 118.3(5) . .
C26B C21B C(M2 121.5(5) . .
C21B C22B C23B 120.0 . .
C24B C23B C22B 120.0 . .
C23B C24B C25B 120.0 . .
C26B C25B C24B 120.0 . .
C25B C26B C21B 120.0 . .
C36 C31 C32 116.9(4) . .
C36 C31 C(M3 121.6(3) . .
C32 C31 C(M3 121.5(4) . .
C33 C32 C31 119.8(5) . .
C34 C33 C32 121.6(5) . .
C35 C34 C33 118.7(5) . .
C34 C35 C36 121.1(5) . .
C31 C36 C35 121.6(5) . .
C46 C41 C42 118.8(3) . .
C46 C41 C(M4 122.1(3) . .
C42 C41 C(M4 119.1(3) . .
C43 C42 C41 120.2(4) . .
C44 C43 C42 120.0(4) . .
C45 C44 C43 119.6(4) . .
C46 C45 C44 121.2(5) . .
C45 C46 C41 120.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.995(2) .
Cu1 N2 2.006(3) .
Cu1 N4 2.012(3) .
Cu1 N3 2.014(3) .
N1 C(A1 1.364(4) .
N1 C(A2 1.365(4) .
N2 C(A4 1.368(4) .
N2 C(A3 1.381(5) .
N3 C(A6 1.352(5) .
N3 C(A5 1.377(5) .
N4 C(A7 1.362(4) .
N4 C(A8 1.377(4) .
C(A1 C(M4 1.389(5) .
C(A1 C(B1 1.447(5) .
C(A2 C(M1 1.410(5) .
C(A2 C(B2 1.443(5) .
C(A3 C(M1 1.379(5) .
C(A3 C(B3 1.440(5) .
C(A4 C(M2 1.400(6) .
C(A4 C(B4 1.430(6) .
C(A5 C(M2 1.387(6) .
C(A5 C(B5 1.433(6) .
C(A6 C(M3 1.398(5) .
C(A6 C(B6 1.438(5) .
C(A7 C(M3 1.403(4) .
C(A7 C(B7 1.450(5) .
C(A8 C(M4 1.394(5) .
C(A8 C(B8 1.444(5) .
C(B1 C(B2 1.333(5) .
C(B3 C(B4 1.349(6) .
C(B5 C(B6 1.345(6) .
C(B7 C(B8 1.341(5) .
C(M1 C11 1.496(5) .
C(M2 C21A 1.483(6) .
C(M2 C21B 1.567(7) .
C(M3 C31 1.490(5) .
C(M4 C41 1.491(4) .
C11 C16 1.391(5) .
C11 C12 1.410(5) .
C12 C13 1.395(5) .
C12 N5 1.409(4) .
C13 C14 1.389(5) .
C14 C15 1.382(7) .
C15 C16 1.380(7) .
N5 C1 1.354(4) .
C1 O1 1.218(4) .
C1 C2 1.494(4) .
C2 C3 1.384(3) .
C2 C4 1.404(4) .
C3 C2 1.384(3) 6_544
C4 C5 1.383(4) .
C5 C4 1.383(4) 6_544
C5 C6 1.517(6) .
C21A C22A 1.3900 .
C21A C26A 1.3900 .
C22A C23A 1.3900 .
C23A C24A 1.3900 .
C24A C25A 1.3900 .
C25A C26A 1.3900 .
C21B C22B 1.3900 .
C21B C26B 1.3900 .
C22B C23B 1.3900 .
C23B C24B 1.3900 .
C24B C25B 1.3900 .
C25B C26B 1.3900 .
C31 C36 1.370(6) .
C31 C32 1.402(6) .
C32 C33 1.377(8) .
C33 C34 1.372(9) .
C34 C35 1.334(8) .
C35 C36 1.385(6) .
C41 C46 1.390(5) .
C41 C42 1.400(5) .
C42 C43 1.389(6) .
C43 C44 1.380(7) .
C44 C45 1.376(8) .
C45 C46 1.371(6) .
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 -0.113 -0.065 0.116 2029 399 ' '
