#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/09/7220970.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_7220970
loop_
_publ_author_name
'Li, Hai-Yang'
'Cao, Li-Hui'
'Wei, Yong-Li'
'Xu, Hong'
'Zang, Shuang-Quan'
_publ_section_title
;
 Construction of a series of metal--organic frameworks based on novel
 flexible ligand 4-carboxy-1-(3,5-dicarboxy-benzyl)-pyridinium chloride
 and selective d-block metal ions: crystal structures and
 photoluminescence
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6297
_journal_paper_doi               10.1039/C5CE01008J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C25 H19 Cu N3 O7, 5(H2 O)'
_chemical_formula_sum            'C25 H29 Cu N3 O12'
_chemical_formula_weight         627.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-29 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                109.643(5)
_cell_angle_beta                 101.237(4)
_cell_angle_gamma                94.591(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1493(5)
_cell_length_b                   11.1061(7)
_cell_length_c                   12.8644(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1322.77(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9902
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98979
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+0.4365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                3505
_reflns_number_total             4655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01008j2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7220965--7220971.cif.'
_cod_original_cell_volume        1322.76(12)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               7220970
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N2 N 0.0289(3) 0.0023(3) 0.2326(3) 0.0214(7) Uani 1 1 d .
C23 C 0.0803(4) 0.0422(4) 0.1595(4) 0.0355(11) Uani 1 1 d .
H23 H 0.1217 -0.0147 0.1095 0.043 Uiso 1 1 calc R
C22 C -0.0331(4) 0.0862(4) 0.3012(3) 0.0302(10) Uani 1 1 d .
H22 H -0.0724 0.0597 0.3511 0.036 Uiso 1 1 calc R
Cu1 Cu 0.04002(4) 0.82501(4) 0.23724(4) 0.01852(14) Uani 1 1 d .
O1W O 0.1084(3) 0.9119(3) 0.4285(2) 0.0355(7) Uani 1 1 d .
H1WA H 0.1693 0.8899 0.3946 0.053 Uiso 1 1 d R
H1W H 0.1363 0.9895 0.4483 0.053 Uiso 1 1 d R
O1 O 0.1834(2) 0.7973(3) 0.1467(2) 0.0252(6) Uani 1 1 d .
O5 O 0.7576(3) 0.3932(3) -0.5488(2) 0.0413(8) Uani 1 1 d .
O2 O 0.3509(3) 0.8197(3) 0.2959(2) 0.0385(8) Uani 1 1 d .
O6 O 0.7859(3) 0.6051(3) -0.5111(3) 0.0498(9) Uani 1 1 d .
N1 N 0.0370(3) 0.6444(3) 0.2399(2) 0.0193(7) Uani 1 1 d .
N3 N 0.4800(3) 0.5502(4) -0.2671(3) 0.0309(8) Uani 1 1 d .
C1 C 0.3053(3) 0.7934(4) 0.1936(3) 0.0240(9) Uani 1 1 d .
C16 C 0.0149(3) 0.2525(4) 0.2282(3) 0.0206(8) Uani 1 1 d .
C17 C 0.0165(3) 0.3879(4) 0.2309(3) 0.0191(8) Uani 1 1 d .
C2 C 0.3979(3) 0.7474(4) 0.1136(3) 0.0222(9) Uani 1 1 d .
C11 C 0.6123(4) 0.4213(4) -0.3788(3) 0.0336(10) Uani 1 1 d .
H11 H 0.6423 0.3423 -0.4064 0.040 Uiso 1 1 calc R
C5 C 0.6269(3) 0.7321(4) 0.0898(3) 0.0219(9) Uani 1 1 d .
C6 C 0.5757(3) 0.6629(4) -0.0257(3) 0.0274(10) Uani 1 1 d .
H6 H 0.6352 0.6335 -0.0718 0.033 Uiso 1 1 calc R
C4 C 0.5388(3) 0.7740(4) 0.1594(3) 0.0214(8) Uani 1 1 d .
H4 H 0.5732 0.8199 0.2367 0.026 Uiso 1 1 calc R
C10 C 0.5228(4) 0.4372(4) -0.3088(3) 0.0335(10) Uani 1 1 d .
H10 H 0.4918 0.3677 -0.2903 0.040 Uiso 1 1 calc R
C18 C -0.0118(3) 0.4861(4) 0.3202(3) 0.0222(8) Uani 1 1 d .
H18 H -0.0384 0.4675 0.3791 0.027 Uiso 1 1 calc R
C14 C 0.6573(3) 0.5247(4) -0.4076(3) 0.0258(9) Uani 1 1 d .
C3 C 0.3487(3) 0.6821(4) -0.0017(3) 0.0282(10) Uani 1 1 d .
H3 H 0.2556 0.6677 -0.0328 0.034 Uiso 1 1 calc R
C20 C -0.0005(3) 0.6112(4) 0.3216(3) 0.0221(9) Uani 1 1 d .
H20 H -0.0198 0.6754 0.3823 0.027 Uiso 1 1 calc R
C19 C 0.0504(4) 0.4226(4) 0.1433(3) 0.0289(9) Uani 1 1 d .
H19 H 0.0660 0.3600 0.0797 0.035 Uiso 1 1 calc R
C30 C -0.0416(4) 0.2092(4) 0.3017(3) 0.0287(9) Uani 1 1 d .
H30 H -0.0854 0.2636 0.3514 0.034 Uiso 1 1 calc R
C13 C 0.6177(4) 0.6430(4) -0.3576(3) 0.0336(10) Uani 1 1 d .
H13 H 0.6519 0.7152 -0.3710 0.040 Uiso 1 1 calc R
C21 C 0.0605(4) 0.5493(4) 0.1519(3) 0.0261(9) Uani 1 1 d .
H21 H 0.0849 0.5706 0.0935 0.031 Uiso 1 1 calc R
C15 C 0.7421(4) 0.5060(5) -0.4968(3) 0.0307(10) Uani 1 1 d .
C7 C 0.4365(3) 0.6373(4) -0.0727(3) 0.0277(10) Uani 1 1 d .
C38 C 0.0746(4) 0.1634(4) 0.1551(4) 0.0357(11) Uani 1 1 d .
H38 H 0.1113 0.1862 0.1023 0.043 Uiso 1 1 calc R
C12 C 0.5282(4) 0.6546(5) -0.2885(3) 0.0378(11) Uani 1 1 d .
H12 H 0.5007 0.7340 -0.2565 0.045 Uiso 1 1 calc R
C9 C 0.3767(4) 0.5647(5) -0.1979(3) 0.0404(12) Uani 1 1 d .
H9A H 0.3320 0.4794 -0.2086 0.049 Uiso 1 1 calc R
H9B H 0.3082 0.6102 -0.2250 0.049 Uiso 1 1 calc R
O6W O 0.6898(3) 0.1388(3) 0.4166(3) 0.0595(10) Uani 1 1 d .
H6WB H 0.7534 0.1882 0.4716 0.089 Uiso 1 1 d R
H6WC H 0.6179 0.1516 0.4313 0.089 Uiso 1 1 d R
O2W O 0.4244(3) 0.0848(3) 0.4181(3) 0.0667(10) Uani 1 1 d .
H2WB H 0.3484 0.0398 0.3990 0.100 Uiso 1 1 d R
H2WA H 0.4242 0.0957 0.4851 0.100 Uiso 1 1 d R
O3W O 0.5930(6) 0.0888(5) 0.1716(4) 0.134(2) Uani 1 1 d .
H3WD H 0.6280 0.1235 0.1411 0.161 Uiso 1 1 d R
H3WB H 0.6531 0.1335 0.2314 0.201 Uiso 1 1 d R
O4W O 0.2378(3) 0.1737(3) 0.5552(3) 0.0494(8) Uani 1 1 d .
H4WD H 0.2830 0.2218 0.5309 0.074 Uiso 1 1 d R
H4WA H 0.2668 0.1965 0.6267 0.074 Uiso 1 1 d R
O5W O 0.3226(7) 0.0181(7) 0.0238(6) 0.201(3) Uani 1 1 d .
H5WD H 0.3340 0.0462 -0.0198 0.241 Uiso 1 1 d R
H5WB H 0.3728 0.0398 0.0810 0.302 Uiso 1 1 d R
C8 C 0.7801(3) 0.7636(4) 0.1343(3) 0.0233(9) Uani 1 1 d .
O4 O 0.8517(2) 0.7470(3) 0.0648(2) 0.0425(8) Uani 1 1 d .
O3 O 0.8302(2) 0.8042(3) 0.2409(2) 0.0243(6) Uani 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'
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'
O O 0.0106 0.0060 '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
C23 N2 C22 116.6(3) . .
C23 N2 Cu1 121.8(3) . 1_545
C22 N2 Cu1 121.6(2) . 1_545
N2 C23 C38 122.8(4) . .
N2 C23 H23 118.6 . .
C38 C23 H23 118.6 . .
N2 C22 C30 123.4(3) . .
N2 C22 H22 118.3 . .
C30 C22 H22 118.3 . .
N2 Cu1 O1 92.50(11) 1_565 .
N2 Cu1 N1 176.01(11) 1_565 .
O1 Cu1 N1 90.48(11) . .
N2 Cu1 O3 89.24(10) 1_565 1_455
O1 Cu1 O3 149.05(10) . 1_455
N1 Cu1 O3 86.84(10) . 1_455
N2 Cu1 O1W 89.66(11) 1_565 .
O1 Cu1 O1W 118.29(10) . .
N1 Cu1 O1W 91.27(11) . .
O3 Cu1 O1W 92.60(9) 1_455 .
N2 Cu1 H1WA 94.5 1_565 .
O1 Cu1 H1WA 97.1 . .
N1 Cu1 H1WA 87.8 . .
O3 Cu1 H1WA 113.6 1_455 .
O1W Cu1 H1WA 21.5 . .
Cu1 O1W H1WA 64.5 . .
Cu1 O1W H1W 109.5 . .
H1WA O1W H1W 93.6 . .
C1 O1 Cu1 120.4(2) . .
C20 N1 C21 117.1(3) . .
C20 N1 Cu1 122.6(3) . .
C21 N1 Cu1 120.0(2) . .
C10 N3 C12 120.6(3) . .
C10 N3 C9 121.2(4) . .
C12 N3 C9 118.3(4) . .
O2 C1 O1 125.6(3) . .
O2 C1 C2 118.6(3) . .
O1 C1 C2 115.8(3) . .
C38 C16 C30 115.7(3) . .
C38 C16 C17 122.0(3) . .
C30 C16 C17 122.2(3) . .
C18 C17 C19 116.6(3) . .
C18 C17 C16 122.5(3) . .
C19 C17 C16 120.9(3) . .
C3 C2 C4 119.2(3) . .
C3 C2 C1 122.6(3) . .
C4 C2 C1 118.2(3) . .
C10 C11 C14 119.3(4) . .
C10 C11 H11 120.3 . .
C14 C11 H11 120.3 . .
C4 C5 C6 120.1(3) . .
C4 C5 C8 122.0(3) . .
C6 C5 C8 117.9(3) . .
C7 C6 C5 120.6(3) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C5 C4 C2 120.1(3) . .
C5 C4 H4 119.9 . .
C2 C4 H4 119.9 . .
N3 C10 C11 121.3(4) . .
N3 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C20 C18 C17 120.0(3) . .
C20 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C13 C14 C11 118.1(4) . .
C13 C14 C15 121.1(4) . .
C11 C14 C15 120.7(4) . .
C2 C3 C7 121.2(3) . .
C2 C3 H3 119.4 . .
C7 C3 H3 119.4 . .
N1 C20 C18 123.1(4) . .
N1 C20 H20 118.5 . .
C18 C20 H20 118.5 . .
C21 C19 C17 119.6(4) . .
C21 C19 H19 120.2 . .
C17 C19 H19 120.2 . .
C22 C30 C16 120.2(4) . .
C22 C30 H30 119.9 . .
C16 C30 H30 119.9 . .
C12 C13 C14 120.6(4) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
N1 C21 C19 123.6(3) . .
N1 C21 H21 118.2 . .
C19 C21 H21 118.2 . .
O5 C15 O6 126.7(4) . .
O5 C15 C14 117.1(4) . .
O6 C15 C14 116.2(4) . .
C6 C7 C3 118.8(3) . .
C6 C7 C9 122.4(3) . .
C3 C7 C9 118.9(3) . .
C23 C38 C16 121.1(3) . .
C23 C38 H38 119.5 . .
C16 C38 H38 119.5 . .
N3 C12 C13 119.9(4) . .
N3 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
N3 C9 C7 113.1(3) . .
N3 C9 H9A 108.9 . .
C7 C9 H9A 108.9 . .
N3 C9 H9B 108.9 . .
C7 C9 H9B 108.9 . .
H9A C9 H9B 107.8 . .
H6WB O6W H6WC 109.5 . .
H2WB O2W H2WA 88.1 . .
H3WD O3W H3WB 87.1 . .
H4WD O4W H4WA 109.5 . .
H5WD O5W H5WB 120.2 . .
O4 C8 O3 122.5(3) . .
O4 C8 C5 118.2(3) . .
O3 C8 C5 119.3(3) . .
C8 O3 Cu1 97.9(2) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C23 1.336(4) .
N2 C22 1.343(5) .
N2 Cu1 2.001(3) 1_545
C23 C38 1.372(5) .
C23 H23 0.9300 .
C22 C30 1.373(5) .
C22 H22 0.9300 .
Cu1 N2 2.001(3) 1_565
Cu1 O1 2.015(2) .
Cu1 N1 2.015(3) .
Cu1 O3 2.135(2) 1_455
Cu1 O1W 2.258(3) .
Cu1 H1WA 2.0425 .
O1W H1WA 0.8301 .
O1W H1W 0.8201 .
O1 C1 1.278(4) .
O5 C15 1.245(5) .
O2 C1 1.230(4) .
O6 C15 1.238(5) .
N1 C20 1.333(4) .
N1 C21 1.341(5) .
N3 C10 1.333(5) .
N3 C12 1.355(5) .
N3 C9 1.487(4) .
C1 C2 1.517(5) .
C16 C38 1.387(5) .
C16 C30 1.388(5) .
C16 C17 1.490(5) .
C17 C18 1.389(5) .
C17 C19 1.400(5) .
C2 C3 1.380(5) .
C2 C4 1.403(5) .
C11 C10 1.380(5) .
C11 C14 1.389(5) .
C11 H11 0.9300 .
C5 C4 1.384(5) .
C5 C6 1.392(5) .
C5 C8 1.516(5) .
C6 C7 1.389(5) .
C6 H6 0.9300 .
C4 H4 0.9300 .
C10 H10 0.9300 .
C18 C20 1.379(5) .
C18 H18 0.9300 .
C14 C13 1.385(6) .
C14 C15 1.535(5) .
C3 C7 1.399(5) .
C3 H3 0.9300 .
C20 H20 0.9300 .
C19 C21 1.367(5) .
C19 H19 0.9300 .
C30 H30 0.9300 .
C13 C12 1.374(5) .
C13 H13 0.9300 .
C21 H21 0.9300 .
C7 C9 1.510(5) .
C38 H38 0.9300 .
C12 H12 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
O6W H6WB 0.8499 .
O6W H6WC 0.8000 .
O2W H2WB 0.8299 .
O2W H2WA 0.8299 .
O3W H3WD 0.7500 .
O3W H3WB 0.8501 .
O4W H4WD 0.8501 .
O4W H4WA 0.8500 .
O5W H5WD 0.7501 .
O5W H5WB 0.7583 .
C8 O4 1.236(4) .
C8 O3 1.271(4) .
O3 Cu1 2.135(2) 1_655
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
C22 N2 C23 C38 1.7(6) . .
Cu1 N2 C23 C38 -179.6(3) 1_545 .
C23 N2 C22 C30 -2.1(6) . .
Cu1 N2 C22 C30 179.2(3) 1_545 .
N2 Cu1 O1 C1 110.5(3) 1_565 .
N1 Cu1 O1 C1 -72.1(3) . .
O3 Cu1 O1 C1 -156.8(3) 1_455 .
O1W Cu1 O1 C1 19.6(3) . .
N2 Cu1 N1 C20 -67.4(18) 1_565 .
O1 Cu1 N1 C20 154.2(3) . .
O3 Cu1 N1 C20 -56.7(3) 1_455 .
O1W Cu1 N1 C20 35.9(3) . .
N2 Cu1 N1 C21 105.9(17) 1_565 .
O1 Cu1 N1 C21 -32.4(3) . .
O3 Cu1 N1 C21 116.7(3) 1_455 .
O1W Cu1 N1 C21 -150.7(3) . .
Cu1 O1 C1 O2 -8.7(5) . .
Cu1 O1 C1 C2 168.9(2) . .
C38 C16 C17 C18 -163.8(4) . .
C30 C16 C17 C18 13.6(5) . .
C38 C16 C17 C19 14.7(5) . .
C30 C16 C17 C19 -168.0(3) . .
O2 C1 C2 C3 161.3(4) . .
O1 C1 C2 C3 -16.5(5) . .
O2 C1 C2 C4 -19.4(5) . .
O1 C1 C2 C4 162.8(3) . .
C4 C5 C6 C7 1.2(6) . .
C8 C5 C6 C7 -176.4(4) . .
C6 C5 C4 C2 -0.3(6) . .
C8 C5 C4 C2 177.2(3) . .
C3 C2 C4 C5 -1.7(6) . .
C1 C2 C4 C5 179.0(3) . .
C12 N3 C10 C11 -2.9(6) . .
C9 N3 C10 C11 176.0(3) . .
C14 C11 C10 N3 -0.9(6) . .
C19 C17 C18 C20 -2.6(5) . .
C16 C17 C18 C20 176.0(3) . .
C10 C11 C14 C13 4.7(5) . .
C10 C11 C14 C15 -172.2(3) . .
C4 C2 C3 C7 2.8(6) . .
C1 C2 C3 C7 -178.0(4) . .
C21 N1 C20 C18 1.9(5) . .
Cu1 N1 C20 C18 175.4(3) . .
C17 C18 C20 N1 0.1(5) . .
C18 C17 C19 C21 3.1(5) . .
C16 C17 C19 C21 -175.4(3) . .
N2 C22 C30 C16 0.4(6) . .
C38 C16 C30 C22 1.7(6) . .
C17 C16 C30 C22 -175.8(4) . .
C11 C14 C13 C12 -4.9(6) . .
C15 C14 C13 C12 172.0(3) . .
C20 N1 C21 C19 -1.3(5) . .
Cu1 N1 C21 C19 -175.0(3) . .
C17 C19 C21 N1 -1.3(6) . .
C13 C14 C15 O5 -170.4(4) . .
C11 C14 C15 O5 6.4(5) . .
C13 C14 C15 O6 8.2(5) . .
C11 C14 C15 O6 -175.0(4) . .
C5 C6 C7 C3 -0.2(6) . .
C5 C6 C7 C9 178.8(4) . .
C2 C3 C7 C6 -1.9(6) . .
C2 C3 C7 C9 179.1(4) . .
N2 C23 C38 C16 0.4(7) . .
C30 C16 C38 C23 -2.1(6) . .
C17 C16 C38 C23 175.4(4) . .
C10 N3 C12 C13 2.7(6) . .
C9 N3 C12 C13 -176.2(3) . .
C14 C13 C12 N3 1.3(6) . .
C10 N3 C9 C7 105.3(4) . .
C12 N3 C9 C7 -75.8(5) . .
C6 C7 C9 N3 -12.7(6) . .
C3 C7 C9 N3 166.3(4) . .
C4 C5 C8 O4 -165.2(4) . .
C6 C5 C8 O4 12.3(5) . .
C4 C5 C8 O3 15.8(6) . .
C6 C5 C8 O3 -166.6(4) . .
O4 C8 O3 Cu1 0.7(4) . 1_655
C5 C8 O3 Cu1 179.7(3) . 1_655
