#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220017.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_7220017
loop_
_publ_author_name
'Zhang, Hong-Mei'
'Yang, Jin'
'Liu, Ying-Ying'
'Kang, Da-Wei'
'Ma, Jian-Fang'
_publ_section_title
;
 A family of coordination polymers assembled with a flexible
 hexacarboxylate ligand and auxiliary N-donor ligands: syntheses,
 structures, and physical properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3181
_journal_paper_doi               10.1039/C5CE00181A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C94 H71 Cu2 N8 O18.50'
_chemical_formula_sum            'C94 H71 Cu2 N8 O18.5'
_chemical_formula_weight         1735.67
_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
_audit_update_record
;
2015-03-04 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 148.758(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.9860(17)
_cell_length_b                   17.3230(15)
_cell_length_c                   28.3820(17)
_cell_measurement_reflns_used    1746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0874
_cell_measurement_theta_min      2.7509
_cell_volume                     8411(4)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_av_sigmaI/netI    0.1499
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24393
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.8826
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7542
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.3418
_refine_ls_R_factor_gt           0.1593
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+82.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2919
_reflns_number_gt                2255
_reflns_number_total             7542
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce00181a2.cif
_cod_data_source_block           Compound-8
_cod_depositor_comments
'Adding full bibliography for 7220010--7220018.cif.'
_cod_original_cell_volume        8411.5(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C94 H71 Cu2 N8 O18.50'
_cod_database_code               7220017
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
Cu1 Cu 0.24802(12) 1.00024(12) 0.37389(16) 0.1143(7) Uani 1 1 d U
C1 C 0.0099(9) 0.8747(8) 0.2834(10) 0.105(5) Uani 1 1 d U
C2 C 0.0159(11) 0.8043(12) 0.3187(13) 0.143(6) Uani 1 1 d DU
C3 C 0.0040(8) 0.7325(7) 0.2777(9) 0.085(4) Uani 1 1 d U
C4 C 0.0173(11) 0.9520(9) 0.3164(12) 0.121(6) Uani 1 1 d U
H4A H -0.0166 0.9909 0.2691 0.145 Uiso 1 1 calc R
H4B H 0.0065 0.9471 0.3391 0.145 Uiso 1 1 calc R
C5 C 0.0029(10) 0.8066(8) 0.3598(13) 0.137(7) Uani 1 1 d DU
H5A H -0.0191 0.8551 0.3487 0.164 Uiso 1 1 calc RD
H5B H -0.0279 0.7636 0.3407 0.164 Uiso 1 1 calc RD
C6 C 0.0047(11) 0.6609(7) 0.3088(12) 0.128(7) Uani 1 1 d .
H6A H 0.0143 0.6155 0.2993 0.153 Uiso 1 1 calc R
H6B H 0.0455 0.6645 0.3730 0.153 Uiso 1 1 calc R
C7 C 0.1293(14) 1.0305(11) 0.4413(17) 0.125(6) Uani 1 1 d .
C8 C 0.2130(17) 1.0376(14) 0.5214(19) 0.201(12) Uani 1 1 d .
H8 H 0.2428 1.0011 0.5351 0.242 Uiso 1 1 calc R
C9 C 0.2473(12) 1.1001(18) 0.5768(15) 0.172(9) Uani 1 1 d .
H9 H 0.3006 1.1078 0.6257 0.207 Uiso 1 1 calc R
C10 C 0.2042(14) 1.1547(11) 0.5627(15) 0.143(7) Uani 1 1 d .
H10 H 0.2292 1.1950 0.6031 0.171 Uiso 1 1 calc R
C11 C 0.1215(12) 1.1438(9) 0.4840(14) 0.100(5) Uani 1 1 d U
C12 C 0.0854(9) 1.0846(8) 0.4247(12) 0.102(5) Uani 1 1 d .
H12 H 0.0314 1.0796 0.3727 0.123 Uiso 1 1 calc R
C13 C 0.0793(13) 1.2019(9) 0.4679(16) 0.101(5) Uani 1 1 d U
C14 C 0.0789(13) 0.7899(11) 0.4968(16) 0.129(5) Uani 1 1 d U
C15 C 0.0159(11) 0.7867(9) 0.4647(13) 0.127(5) Uani 1 1 d U
H15 H -0.0354 0.7916 0.4033 0.152 Uiso 1 1 calc R
C16 C 0.0357(15) 0.7750(11) 0.5354(17) 0.147(8) Uani 1 1 d U
H16 H -0.0036 0.7746 0.5190 0.176 Uiso 1 1 calc R
C17 C 0.1130(15) 0.7649(12) 0.6253(18) 0.151(9) Uani 1 1 d .
H17 H 0.1255 0.7551 0.6691 0.182 Uiso 1 1 calc R
C18 C 0.1706(13) 0.7691(10) 0.6498(14) 0.111(6) Uani 1 1 d .
C19 C 0.1511(11) 0.7800(9) 0.5808(14) 0.113(5) Uani 1 1 d U
H19 H 0.1903 0.7799 0.5971 0.135 Uiso 1 1 calc R
C20 C 0.2561(17) 0.7560(12) 0.750(2) 0.139(8) Uani 1 1 d U
C21 C -0.0829(10) 0.5910(11) 0.2717(12) 0.119(5) Uani 1 1 d U
C22 C -0.1349(11) 0.6056(12) 0.2572(13) 0.145(8) Uani 1 1 d .
H22 H -0.1542 0.6550 0.2435 0.175 Uiso 1 1 calc R
C23 C -0.1562(11) 0.5451(11) 0.2637(13) 0.128(7) Uani 1 1 d .
H23 H -0.1911 0.5527 0.2537 0.154 Uiso 1 1 calc R
C24 C -0.1273(9) 0.4749(10) 0.2842(11) 0.105(5) Uani 1 1 d .
H24 H -0.1441 0.4333 0.2857 0.126 Uiso 1 1 calc R
C25 C -0.0720(8) 0.4634(8) 0.3036(10) 0.085(4) Uani 1 1 d .
C26 C -0.0497(9) 0.5227(8) 0.2979(11) 0.106(6) Uani 1 1 d .
H26 H -0.0121 0.5158 0.3119 0.128 Uiso 1 1 calc R
C27 C -0.0429(8) 0.3842(9) 0.3216(9) 0.077(4) Uani 1 1 d .
N1 N 0.1579(5) 0.9991(7) 0.2373(6) 0.154(5) Uani 1 1 d GDU
C28 C 0.0916(7) 1.0423(7) 0.1817(9) 0.237(13) Uani 1 1 d GDU
H28 H 0.0894 1.0713 0.2070 0.285 Uiso 1 1 calc R
C29 C 0.0285(6) 1.0421(7) 0.0881(8) 0.195(8) Uani 1 1 d GDU
H29 H -0.0158 1.0710 0.0509 0.234 Uiso 1 1 calc R
C30 C 0.0318(6) 0.9987(8) 0.0502(6) 0.118(7) Uani 1 1 d GD
C31 C 0.0981(7) 0.9554(7) 0.1059(8) 0.220(9) Uani 1 1 d GDU
H31 H 0.1002 0.9264 0.0805 0.264 Uiso 1 1 calc R
C32 C 0.1611(6) 0.9556(7) 0.1994(8) 0.191(7) Uani 1 1 d GDU
H32 H 0.2055 0.9267 0.2366 0.230 Uiso 1 1 calc R
C33 C 0.3786(9) 0.9366(8) 0.4478(12) 0.112(6) Uani 1 1 d .
H33 H 0.3584 0.8900 0.4387 0.134 Uiso 1 1 calc R
C34 C 0.4400(8) 0.9337(8) 0.4791(10) 0.092(5) Uani 1 1 d .
H34 H 0.4639 0.8866 0.4965 0.111 Uiso 1 1 calc R
C35 C 0.4668(7) 0.9982(8) 0.4850(9) 0.076(4) Uani 1 1 d .
C36 C 0.4306(9) 1.0677(8) 0.4638(11) 0.110(6) Uani 1 1 d .
H36 H 0.4464 1.1149 0.4670 0.131 Uiso 1 1 calc R
C37 C 0.3739(9) 1.0642(8) 0.4392(10) 0.093(5) Uani 1 1 d .
H37 H 0.3524 1.1107 0.4279 0.111 Uiso 1 1 calc R
N3 N 0.2460(9) 1.0965(5) 0.4145(10) 0.154(7) Uani 1 1 d GU
C38 C 0.3176(6) 1.1243(6) 0.5014(9) 0.144(8) Uani 1 1 d G
H38 H 0.3638 1.1033 0.5357 0.173 Uiso 1 1 calc R
C39 C 0.3201(5) 1.1834(7) 0.5370(7) 0.136(7) Uani 1 1 d G
H39 H 0.3680 1.2019 0.5952 0.164 Uiso 1 1 calc R
C40 C 0.2510(7) 1.2147(5) 0.4857(9) 0.155(8) Uani 1 1 d GU
C41 C 0.1794(6) 1.1869(7) 0.3987(8) 0.172(6) Uani 1 1 d GU
H41 H 0.1332 1.2079 0.3644 0.206 Uiso 1 1 calc R
C42 C 0.1769(6) 1.1278(7) 0.3631(7) 0.174(6) Uani 1 1 d GU
H42 H 0.1290 1.1093 0.3050 0.209 Uiso 1 1 calc R
N4 N 0.2480(7) 0.9073(5) 0.4183(9) 0.120(5) Uani 1 1 d G
C43 C 0.2891(6) 0.9120(6) 0.5013(9) 0.191(9) Uani 1 1 d GDU
H43 H 0.3165 0.9568 0.5360 0.230 Uiso 1 1 calc R
C44 C 0.2893(7) 0.8499(8) 0.5325(7) 0.149(6) Uani 1 1 d GU
H44 H 0.3168 0.8531 0.5880 0.179 Uiso 1 1 calc R
C45 C 0.2483(7) 0.7831(6) 0.4807(10) 0.124(6) Uani 1 1 d GU
C46 C 0.2072(7) 0.7783(5) 0.3977(9) 0.171(8) Uani 1 1 d GU
H46 H 0.1798 0.7336 0.3630 0.205 Uiso 1 1 calc R
C47 C 0.2070(7) 0.8404(7) 0.3665(8) 0.208(12) Uani 1 1 d GD
H47 H 0.1795 0.8372 0.3110 0.249 Uiso 1 1 calc R
N2 N 0.3454(6) 1.0002(7) 0.4295(8) 0.097(4) Uani 1 1 d .
O1 O 0.0975(10) 0.9682(7) 0.3873(11) 0.163(6) Uani 1 1 d .
O3 O 0.1057(6) 1.2441(6) 0.5245(7) 0.121(4) Uani 1 1 d D
O4 O 0.0761(9) 0.8000(7) 0.4418(9) 0.181(7) Uani 1 1 d D
O5 O 0.2593(7) 0.7538(7) 0.7976(8) 0.151(5) Uani 1 1 d U
O6 O 0.3070(9) 0.7506(8) 0.7731(11) 0.167(6) Uani 1 1 d .
O7 O -0.0674(9) 0.6559(8) 0.2584(10) 0.158(5) Uani 1 1 d U
O8 O -0.0581(6) 0.3304(6) 0.3366(8) 0.117(4) Uani 1 1 d .
O9 O -0.0038(6) 0.3733(5) 0.3260(8) 0.110(4) Uani 1 1 d .
O1W O 0.5000 1.246(2) 0.7500 0.175(16) Uani 0.50 2 d SP
O2 O 0.0084(8) 1.2056(6) 0.3854(10) 0.106(4) Uani 1 1 d .
H2 H -0.046(10) 1.212(10) 0.340(12) 0.158 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'
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
N2 Cu1 N4 110.7(5) . .
N2 Cu1 N3 110.5(5) . .
N4 Cu1 N3 106.0(5) . .
N2 Cu1 N1 104.1(5) . .
N4 Cu1 N1 113.3(5) . .
N3 Cu1 N1 112.3(6) . .
C1 C1 C2 124.2(9) 2 .
C1 C1 C4 118.7(9) 2 .
C2 C1 C4 116.7(14) . .
C1 C2 C3 111.1(14) . .
C1 C2 C5 121.7(15) . .
C3 C2 C5 123.1(16) . .
C3 C3 C6 124.7(8) 2 .
C3 C3 C2 124.1(9) 2 .
C6 C3 C2 111.1(12) . .
O1 C4 C1 99.8(14) . .
O1 C4 H4A 111.8 . .
C1 C4 H4A 111.8 . .
O1 C4 H4B 111.8 . .
C1 C4 H4B 111.8 . .
H4A C4 H4B 109.5 . .
O4 C5 C2 93.5(12) . .
O4 C5 H5A 113.0 . .
C2 C5 H5A 113.0 . .
O4 C5 H5B 113.0 . .
C2 C5 H5B 113.0 . .
H5A C5 H5B 110.4 . .
O7 C6 C3 107.2(13) . .
O7 C6 H6A 110.3 . .
C3 C6 H6A 110.3 . .
O7 C6 H6B 110.3 . .
C3 C6 H6B 110.3 . .
H6A C6 H6B 108.5 . .
O1 C7 C12 124(2) . .
O1 C7 C8 115.7(19) . .
C12 C7 C8 120(2) . .
C9 C8 C7 118(2) . .
C9 C8 H8 121.1 . .
C7 C8 H8 121.1 . .
C8 C9 C10 123(2) . .
C8 C9 H9 118.5 . .
C10 C9 H9 118.5 . .
C11 C10 C9 117.0(19) . .
C11 C10 H10 121.5 . .
C9 C10 H10 121.5 . .
C12 C11 C13 123.1(18) . .
C12 C11 C10 120.8(17) . .
C13 C11 C10 115.9(18) . .
C11 C12 C7 121.1(17) . .
C11 C12 H12 119.4 . .
C7 C12 H12 119.4 . .
O3 C13 O2 121.3(18) . .
O3 C13 C11 126(2) . .
O2 C13 C11 112.2(18) . .
C19 C14 C15 125(2) . .
C19 C14 O4 108.2(18) . .
C15 C14 O4 127(2) . .
C14 C15 C16 116(2) . .
C14 C15 H15 122.2 . .
C16 C15 H15 122.2 . .
C17 C16 C15 119(2) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 120(2) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C19 120(2) . .
C17 C18 C20 119.5(19) . .
C19 C18 C20 120.2(18) . .
C14 C19 C18 119.6(19) . .
C14 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
O6 C20 O5 129(3) . .
O6 C20 C18 123(2) . .
O5 C20 C18 108.7(18) . .
C26 C21 C22 123.0(18) . .
C26 C21 O7 122.9(17) . .
C22 C21 O7 114.1(18) . .
C23 C22 C21 117.7(16) . .
C23 C22 H22 121.1 . .
C21 C22 H22 121.1 . .
C24 C23 C22 120.2(16) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 120.5(15) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C26 C25 C24 120.4(13) . .
C26 C25 C27 118.8(12) . .
C24 C25 C27 120.5(14) . .
C25 C26 C21 117.9(15) . .
C25 C26 H26 121.0 . .
C21 C26 H26 121.0 . .
O9 C27 O8 122.6(14) . .
O9 C27 C25 120.0 . .
O8 C27 C25 117.3(12) . .
C28 N1 C32 120.0 . .
C28 N1 Cu1 118.3(7) . .
C32 N1 Cu1 121.7(7) . .
N1 C28 C29 120.0 . .
N1 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 C30 117.0(18) . 5_575
C29 C30 C30 122.7(18) . 5_575
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 N1 120.0 . .
C31 C32 H32 120.0 . .
N1 C32 H32 120.0 . .
N2 C33 C34 124.7(13) . .
N2 C33 H33 117.6 . .
C34 C33 H33 117.6 . .
C35 C34 C33 120.5(12) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C34 C35 C36 115.5(10) . .
C34 C35 C35 125.4(15) . 5_676
C36 C35 C35 119.1(16) . 5_676
C37 C36 C35 118.7(13) . .
C37 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
N2 C37 C36 125.6(13) . .
N2 C37 H37 117.2 . .
C36 C37 H37 117.2 . .
C38 N3 C42 120.0 . .
C38 N3 Cu1 117.0(8) . .
C42 N3 Cu1 122.5(8) . .
N3 C38 C39 120.0 . .
N3 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 C40 116.7(17) . 7_576
C39 C40 C40 122.8(17) . 7_576
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 N3 120.0 . .
C41 C42 H42 120.0 . .
N3 C42 H42 120.0 . .
C43 N4 C47 120.0 . .
C43 N4 Cu1 118.9(8) . .
C47 N4 Cu1 121.1(8) . .
C44 C43 N4 120.0 . .
C44 C43 H43 120.0 . .
N4 C43 H43 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 C45 123(2) . 7_566
C44 C45 C45 117(2) . 7_566
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C46 C47 N4 120.0 . .
C46 C47 H47 120.0 . .
N4 C47 H47 120.0 . .
C33 N2 C37 114.7(10) . .
C33 N2 Cu1 122.6(10) . .
C37 N2 Cu1 122.2(9) . .
C7 O1 C4 117.3(15) . .
C5 O4 C14 104.2(17) . .
C6 O7 C21 118.1(14) . .
C13 O2 H2 149(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.033(10) .
Cu1 N4 2.046(8) .
Cu1 N3 2.060(8) .
Cu1 N1 2.039(10) .
C1 C1 1.38(3) 2
C1 C2 1.48(2) .
C1 C4 1.527(19) .
C2 C3 1.51(2) .
C2 C5 1.547(10) .
C3 C3 1.35(2) 2
C3 C6 1.513(16) .
C4 O1 1.422(18) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O4 1.285(9) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O7 1.376(17) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O1 1.37(2) .
C7 C12 1.42(2) .
C7 C8 1.44(3) .
C8 C9 1.37(3) .
C8 H8 0.9300 .
C9 C10 1.45(2) .
C9 H9 0.9300 .
C10 C11 1.43(2) .
C10 H10 0.9300 .
C11 C12 1.370(18) .
C11 C13 1.44(2) .
C12 H12 0.9300 .
C13 O3 1.216(18) .
C13 O2 1.261(19) .
C14 C19 1.30(2) .
C14 C15 1.38(2) .
C14 O4 1.49(2) .
C15 C16 1.50(2) .
C15 H15 0.9300 .
C16 C17 1.39(3) .
C16 H16 0.9300 .
C17 C18 1.36(2) .
C17 H17 0.9300 .
C18 C19 1.46(2) .
C18 C20 1.54(3) .
C19 H19 0.9300 .
C20 O6 1.17(2) .
C20 O5 1.27(2) .
C21 C26 1.328(19) .
C21 C22 1.40(2) .
C21 O7 1.414(18) .
C22 C23 1.36(2) .
C22 H22 0.9300 .
C23 C24 1.333(18) .
C23 H23 0.9300 .
C24 C25 1.397(17) .
C24 H24 0.9300 .
C25 C26 1.353(16) .
C25 C27 1.492(17) .
C26 H26 0.9300 .
C27 O9 1.201(13) .
C27 O8 1.291(15) .
N1 C28 1.3900 .
N1 C32 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 C31 1.3900 .
C30 C30 1.52(2) 5_575
C31 C32 1.3900 .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 N2 1.307(15) .
C33 C34 1.350(16) .
C33 H33 0.9300 .
C34 C35 1.343(16) .
C34 H34 0.9300 .
C35 C36 1.416(17) .
C35 C35 1.53(2) 5_676
C36 C37 1.326(16) .
C36 H36 0.9300 .
C37 N2 1.323(15) .
C37 H37 0.9300 .
N3 C38 1.3900 .
N3 C42 1.3900 .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 C41 1.3900 .
C40 C40 1.503(15) 7_576
C41 C42 1.3900 .
C41 H41 0.9300 .
C42 H42 0.9300 .
N4 C43 1.3900 .
N4 C47 1.3900 .
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C44 H44 0.9300 .
C45 C46 1.3900 .
C45 C45 1.523(16) 7_566
C46 C47 1.3900 .
C46 H46 0.9300 .
C47 H47 0.9300 .
O2 H2 0.98(16) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O8 0.98(16) 2.07(16) 2.492(15) 104(12) 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 C1 C2 C3 5(3) 2 .
C4 C1 C2 C3 177.5(14) . .
C1 C1 C2 C5 -153.3(19) 2 .
C4 C1 C2 C5 20(3) . .
C1 C2 C3 C3 5(3) . 2
C5 C2 C3 C3 163.0(18) . 2
C1 C2 C3 C6 -176.2(14) . .
C5 C2 C3 C6 -19(2) . .
C1 C1 C4 O1 -89(2) 2 .
C2 C1 C4 O1 97.7(17) . .
C1 C2 C5 O4 -105.3(17) . .
C3 C2 C5 O4 99.4(18) . .
C3 C3 C6 O7 -103(2) 2 .
C2 C3 C6 O7 78.6(17) . .
O1 C7 C8 C9 179(2) . .
C12 C7 C8 C9 -4(4) . .
C7 C8 C9 C10 6(4) . .
C8 C9 C10 C11 -4(4) . .
C9 C10 C11 C12 -1(3) . .
C9 C10 C11 C13 -175.6(17) . .
C13 C11 C12 C7 177.0(15) . .
C10 C11 C12 C7 2(3) . .
O1 C7 C12 C11 176.8(16) . .
C8 C7 C12 C11 0(3) . .
C12 C11 C13 O3 161.0(17) . .
C10 C11 C13 O3 -24(3) . .
C12 C11 C13 O2 -19(2) . .
C10 C11 C13 O2 155.9(16) . .
C19 C14 C15 C16 3(3) . .
O4 C14 C15 C16 179.2(16) . .
C14 C15 C16 C17 -3(3) . .
C15 C16 C17 C18 3(3) . .
C16 C17 C18 C19 -4(3) . .
C16 C17 C18 C20 -179(2) . .
C15 C14 C19 C18 -4(3) . .
O4 C14 C19 C18 179.6(14) . .
C17 C18 C19 C14 4(3) . .
C20 C18 C19 C14 179.0(18) . .
C17 C18 C20 O6 171(2) . .
C19 C18 C20 O6 -4(3) . .
C17 C18 C20 O5 -10(3) . .
C19 C18 C20 O5 175.2(16) . .
C26 C21 C22 C23 -5(3) . .
O7 C21 C22 C23 176.4(17) . .
C21 C22 C23 C24 1(3) . .
C22 C23 C24 C25 3(3) . .
C23 C24 C25 C26 -3(3) . .
C23 C24 C25 C27 -176.6(16) . .
C24 C25 C26 C21 -1(2) . .
C27 C25 C26 C21 172.5(15) . .
C22 C21 C26 C25 5(3) . .
O7 C21 C26 C25 -176.3(16) . .
C26 C25 C27 O9 -4(2) . .
C24 C25 C27 O9 169.9(14) . .
C26 C25 C27 O8 172.6(14) . .
C24 C25 C27 O8 -14(2) . .
N2 Cu1 N1 C28 -142.0(6) . .
N4 Cu1 N1 C28 97.6(7) . .
N3 Cu1 N1 C28 -22.4(7) . .
N2 Cu1 N1 C32 38.8(8) . .
N4 Cu1 N1 C32 -81.5(7) . .
N3 Cu1 N1 C32 158.4(7) . .
C32 N1 C28 C29 0.0 . .
Cu1 N1 C28 C29 -179.1(7) . .
N1 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C28 C29 C30 C30 -174.4(18) . 5_575
C29 C30 C31 C32 0.0 . .
C30 C30 C31 C32 174.7(17) 5_575 .
C30 C31 C32 N1 0.0 . .
C28 N1 C32 C31 0.0 . .
Cu1 N1 C32 C31 179.1(7) . .
N2 C33 C34 C35 -7(3) . .
C33 C34 C35 C36 5(2) . .
C33 C34 C35 C35 -176.9(17) . 5_676
C34 C35 C36 C37 -1(2) . .
C35 C35 C36 C37 -179.0(16) 5_676 .
C35 C36 C37 N2 -2(3) . .
N2 Cu1 N3 C38 -33.5(7) . .
N4 Cu1 N3 C38 86.5(7) . .
N1 Cu1 N3 C38 -149.3(6) . .
N2 Cu1 N3 C42 154.2(7) . .
N4 Cu1 N3 C42 -85.8(7) . .
N1 Cu1 N3 C42 38.4(7) . .
C42 N3 C38 C39 0.0 . .
Cu1 N3 C38 C39 -172.6(7) . .
N3 C38 C39 C40 0.0 . .
C38 C39 C40 C41 0.0 . .
C38 C39 C40 C40 -172(2) . 7_576
C39 C40 C41 C42 0.0 . .
C40 C40 C41 C42 172.1(18) 7_576 .
C40 C41 C42 N3 0.0 . .
C38 N3 C42 C41 0.0 . .
Cu1 N3 C42 C41 172.1(8) . .
N2 Cu1 N4 C43 83.6(7) . .
N3 Cu1 N4 C43 -36.3(7) . .
N1 Cu1 N4 C43 -159.9(6) . .
N2 Cu1 N4 C47 -97.1(7) . .
N3 Cu1 N4 C47 143.0(7) . .
N1 Cu1 N4 C47 19.4(7) . .
C47 N4 C43 C44 0.0 . .
Cu1 N4 C43 C44 179.3(6) . .
N4 C43 C44 C45 0.0 . .
C43 C44 C45 C46 0.0 . .
C43 C44 C45 C45 179.4(15) . 7_566
C44 C45 C46 C47 0.0 . .
C45 C45 C46 C47 -179.4(16) 7_566 .
C45 C46 C47 N4 0.0 . .
C43 N4 C47 C46 0.0 . .
Cu1 N4 C47 C46 -179.3(6) . .
C34 C33 N2 C37 3(2) . .
C34 C33 N2 Cu1 175.4(13) . .
C36 C37 N2 C33 1(2) . .
C36 C37 N2 Cu1 -170.8(13) . .
N4 Cu1 N2 C33 33.5(15) . .
N3 Cu1 N2 C33 150.6(13) . .
N1 Cu1 N2 C33 -88.6(14) . .
N4 Cu1 N2 C37 -155.2(12) . .
N3 Cu1 N2 C37 -38.1(13) . .
N1 Cu1 N2 C37 82.7(12) . .
C12 C7 O1 C4 -7(3) . .
C8 C7 O1 C4 169.7(19) . .
C1 C4 O1 C7 -172.7(14) . .
C2 C5 O4 C14 -172.5(14) . .
C19 C14 O4 C5 177.8(15) . .
C15 C14 O4 C5 1(2) . .
C3 C6 O7 C21 176.9(13) . .
C26 C21 O7 C6 -29(3) . .
C22 C21 O7 C6 149.6(17) . .
