#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:37:45 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/25/7062502.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_7062502
loop_
_publ_author_name
'Yan, Mei-Hua'
'Wang, Jun'
'Su, Xiao-Yong'
'Sakiyama, Hiroshi'
'Qi, Na'
'Afzal, Mohd'
'Alarifi, Abdullah'
'Srivastava, Devyani'
'Kumar, Abhinav'
_publ_section_title
;
 A 3D paddle-wheel type Cu(ii)-based MOF with pcu topology as an efficient
 photocatalyst for antibiotics photodegradation
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11134
_journal_page_last               11142
_journal_paper_doi               10.1039/D3NJ01644G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C34 H22 Cu2 N4 O8, 0.25[H2O]'
_chemical_formula_sum            'C34 H22.5 Cu2 N4 O8.25'
_chemical_formula_weight         746.171
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_Int_Tables_number      13
_audit_creation_date             2023-05-03
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.03.24 svn.rc9df729e for OlexSys, GUI svn.r6758)
;
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.552(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9001(8)
_cell_length_b                   10.8846(8)
_cell_length_c                   13.6953(10)
_cell_measurement_reflns_used    2919
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.630
_cell_measurement_theta_min      2.442
_cell_volume                     1540.4(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9672
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9672
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9127
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9672
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0529 before and 0.0359 after correction.
The Ratio of minimum to maximum transmission is 0.9170.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             758.956
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.3976
_refine_diff_density_min         -0.3435
_refine_diff_density_rms         0.0811
_refine_ls_d_res_high            0.7657
_refine_ls_d_res_low             7.2558
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.0259
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0311P)²+0.7209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -14
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -8
_reflns_number_gt                2826
_reflns_number_total             3484
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3nj01644g2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 7062502.cif.'
_cod_database_code               7062502
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C14-C19 \\sim C14-C19A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C14-C16 \\sim C14-C16A
 with sigma of 0.04
 C14-C18 \\sim C14-C18A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C15A, C18A, C16A, C19A, C17A, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(H15A)=Sof(H16A)=Sof(H18A)=Sof(H19A)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(H19)=Sof(H18)=Sof(H16)=Sof(H15)=FVAR(1)
 Fixed Sof: O1(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C19(H19),
 C18(H18), C16(H16), C15(H15), C15A(H15A), C16A(H16A), C18A(H18A), C19A(H19A)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 4 electrons were 
found in a volume of 70Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.25[H2O] per Formula Unit 
which account for 5 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z+1/2
3 -x,-y,-z
4 x-1/2,-y,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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu1 Cu 0.70817(2) 0.80639(2) 0.646604(19) 0.02040(9) Uani 1.000000 1 . . . .
O5 O 0.71055(15) 0.62567(14) 0.66399(13) 0.0380(4) Uani 1.000000 1 . . . .
O2 O 0.72067(15) -0.01331(14) 0.66391(13) 0.0370(4) Uani 1.000000 1 . . . .
O3 O 0.53319(14) 0.81303(15) 0.66195(12) 0.0337(4) Uani 1.000000 1 . . . .
O4 O 0.60290(13) 0.80507(14) 0.83410(12) 0.0317(4) Uani 1.000000 1 . . . .
N1 N 0.64366(17) 0.80396(16) 0.48287(14) 0.0299(4) Uani 1.000000 1 . . . .
N2 N 0.59660(18) 0.74928(17) 0.32008(14) 0.0301(4) Uani 1.000000 1 . . . .
C1 C 0.75 0.5725(3) 0.75 0.0322(7) Uani 1.000000 2 S T P .
C2 C 0.75 0.4339(3) 0.75 0.0320(7) Uani 1.000000 2 S T P .
C3 C 0.7088(2) 0.3698(2) 0.6581(2) 0.0396(6) Uani 1.000000 1 . . . .
H3 H 0.6808(2) 0.4123(2) 0.5960(2) 0.0475(7) Uiso 1.000000 1 R . . .
C4 C 0.7090(2) 0.2425(2) 0.65807(19) 0.0370(6) Uani 1.000000 1 . . . .
H4 H 0.6814(2) 0.2002(2) 0.59589(19) 0.0444(7) Uiso 1.000000 1 R . . .
C5 C 0.75 0.1776(3) 0.75 0.0311(7) Uani 1.000000 2 S T P .
C6 C 0.75 0.0396(3) 0.75 0.0290(7) Uani 1.000000 2 S T P .
C7 C 0.51547(19) 0.81136(18) 0.74783(17) 0.0254(4) Uani 1.000000 1 . . . .
C8 C 0.37721(18) 0.81654(19) 0.74840(17) 0.0265(5) Uani 1.000000 1 . . . .
C9 C 0.3505(2) 0.8201(3) 0.84071(19) 0.0405(6) Uani 1.000000 1 . . . .
H9 H 0.4182(2) 0.8240(3) 0.90248(19) 0.0486(7) Uiso 1.000000 1 R . . .
C10 C 0.2241(2) 0.8179(2) 0.84195(19) 0.0399(6) Uani 1.000000 1 . . . .
H10 H 0.2077(2) 0.8173(2) 0.90457(19) 0.0479(7) Uiso 1.000000 1 R . . .
C11 C 0.6326(2) 0.7117(2) 0.41918(17) 0.0302(5) Uani 1.000000 1 . . . .
H11 H 0.6477(2) 0.6302(2) 0.43974(17) 0.0362(6) Uiso 1.000000 1 R . . .
C12 C 0.6108(3) 0.9065(2) 0.42145(19) 0.0432(6) Uani 1.000000 1 . . . .
H12 H 0.6086(3) 0.9863(2) 0.44525(19) 0.0519(7) Uiso 1.000000 1 R . . .
C13 C 0.5823(3) 0.8746(2) 0.3223(2) 0.0447(6) Uani 1.000000 1 . . . .
H13 H 0.5576(3) 0.9271(2) 0.2658(2) 0.0536(8) Uiso 1.000000 1 R . . .
C14 C 0.5745(2) 0.6755(2) 0.23011(17) 0.0292(5) Uani 1.000000 1 D U . .
C15 C 0.5371(3) 0.5545(2) 0.2288(2) 0.0374(7) Uani 0.937(4) 1 D . P 1
C16 C 0.5085(3) 0.4866(2) 0.1394(2) 0.0385(7) Uani 0.937(4) 1 D . P 1
C17 C 0.5183(4) 0.5367(3) 0.0480(2) 0.0283(9) Uani 0.937(4) 1 D . P 1
C18 C 0.5623(3) 0.6561(2) 0.05268(19) 0.0369(7) Uani 0.937(4) 1 D . P 1
C19 C 0.5888(3) 0.7260(2) 0.14149(19) 0.0380(7) Uani 0.937(4) 1 D . P 1
C15A C 0.614(4) 0.562(2) 0.240(2) 0.025(5) Uiso 0.063(4) 1 D U P 2
C16A C 0.580(4) 0.487(3) 0.152(2) 0.025(5) Uiso 0.063(4) 1 D U P 2
C17A C 0.502(7) 0.532(4) 0.059(4) 0.025(5) Uiso 0.063(4) 1 D U P 2
C18A C 0.474(3) 0.654(3) 0.054(2) 0.025(5) Uiso 0.063(4) 1 D U P 2
C19A C 0.497(3) 0.729(3) 0.1430(19) 0.025(5) Uiso 0.063(4) 1 D U P 2
H19 H 0.6162(3) 0.8070(2) 0.14164(19) 0.0456(8) Uiso 0.937(4) 1 R . P 1
H18 H 0.5745(3) 0.6907(2) -0.00562(19) 0.0443(8) Uiso 0.937(4) 1 R . P 1
H16 H 0.4819(3) 0.4055(2) 0.1398(2) 0.0462(8) Uiso 0.937(4) 1 R . P 1
H15 H 0.5311(3) 0.5183(2) 0.2886(2) 0.0449(8) Uiso 0.937(4) 1 R . P 1
H15A H 0.663(4) 0.531(2) 0.304(2) 0.030(6) Uiso 0.063(4) 1 R . P 2
H16A H 0.610(4) 0.406(3) 0.157(2) 0.030(6) Uiso 0.063(4) 1 R . P 2
H18A H 0.438(3) 0.690(3) -0.011(2) 0.030(6) Uiso 0.063(4) 1 R . P 2
H19A H 0.462(3) 0.807(3) 0.1417(19) 0.030(6) Uiso 0.063(4) 1 R . P 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
_geom_angle_publ_flag
O2 Cu1 O5 166.93(7) 1_565 . y
O3 Cu1 O5 89.98(7) . . y
O3 Cu1 O2 89.03(7) . 1_565 y
O4 Cu1 O5 90.20(6) 2_656 . y
O4 Cu1 O2 87.84(6) 2_656 1_565 y
O4 Cu1 O3 166.91(6) 2_656 . y
N1 Cu1 O5 95.84(7) . . y
N1 Cu1 O2 97.23(7) . 1_565 y
N1 Cu1 O3 96.06(7) . . y
N1 Cu1 O4 96.95(7) . 2_656 y
C1 O5 Cu1 123.83(17) 2_656 . ?
C6 O2 Cu1 123.62(16) 2_656 1_545 ?
C7 O3 Cu1 122.67(14) . . ?
C7 O4 Cu1 124.40(13) . 2_656 ?
C11 N1 Cu1 129.88(15) . . ?
C12 N1 Cu1 124.71(16) . . ?
C12 N1 C11 105.32(19) . . ?
C13 N2 C11 106.09(19) . . ?
C14 N2 C11 127.81(19) . . ?
C14 N2 C13 126.1(2) . . ?
O5 C1 O5 125.2(3) . 2_656 ?
C2 C1 O5 117.38(14) . 2_656 ?
C2 C1 O5 117.38(14) . . ?
C3 C2 C1 120.30(15) . . ?
C3 C2 C1 120.30(15) 2_656 . ?
C3 C2 C3 119.4(3) . 2_656 ?
H3 C3 C2 119.85(15) . 2_656 ?
C4 C3 C2 120.3(2) . 2_656 ?
C4 C3 H3 119.85(15) . . ?
H4 C4 C3 119.69(15) . . ?
C5 C4 C3 120.6(2) 2_656 . ?
C5 C4 H4 119.69(15) 2_656 . ?
C4 C5 C4 118.7(3) . 2_656 ?
C6 C5 C4 120.63(15) . . ?
C6 C5 C4 120.63(15) . 2_656 ?
O2 C6 O2 125.6(3) 2_656 . ?
C5 C6 O2 117.21(14) . 2_656 ?
C5 C6 O2 117.21(14) . . ?
O4 C7 O3 125.77(18) . . ?
C8 C7 O3 117.19(19) . . ?
C8 C7 O4 117.04(19) . . ?
C9 C8 C7 120.4(2) . . ?
C10 C8 C7 120.9(2) 2_556 . ?
C10 C8 C9 118.70(19) 2_556 . ?
H9 C9 C8 119.67(13) . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.67(15) . . ?
C9 C10 C8 120.6(2) . 2_556 ?
H10 C10 C8 119.72(13) . 2_556 ?
H10 C10 C9 119.72(15) . . ?
N2 C11 N1 111.89(19) . . ?
H11 C11 N1 124.06(13) . . ?
H11 C11 N2 124.06(12) . . ?
H12 C12 N1 125.04(13) . . ?
C13 C12 N1 109.9(2) . . ?
C13 C12 H12 125.04(15) . . ?
C12 C13 N2 106.8(2) . . ?
H13 C13 N2 126.62(13) . . ?
H13 C13 C12 126.62(15) . . ?
C15 C14 N2 121.2(2) . . ?
C19 C14 N2 119.9(2) . . ?
C19 C14 C15 118.9(2) . . ?
C15A C14 N2 119.0(13) . . ?
C15A C14 C15 34.7(17) . . ?
C15A C14 C19 110.2(15) . . ?
C19A C14 N2 113.9(12) . . ?
C19A C14 C15 107.5(14) . . ?
C19A C14 C19 43.1(15) . . ?
C19A C14 C15A 126.4(18) . . ?
C16 C15 C14 120.5(2) . . ?
H15 C15 C14 119.76(14) . . ?
H15 C15 C16 119.76(15) . . ?
C17 C16 C15 121.7(3) . . ?
H16 C16 C15 119.15(15) . . ?
H16 C16 C17 119.15(18) . . ?
C17 C17 C16 120.5(4) 3_665 . ?
C18 C17 C16 116.7(3) . . ?
C19 C18 C17 122.1(2) . . ?
H18 C18 C17 118.96(16) . . ?
H18 C18 C19 118.96(15) . . ?
C18 C19 C14 120.0(2) . . ?
H19 C19 C14 119.98(14) . . ?
H19 C19 C18 119.98(15) . . ?
C16A C15A C14 118(2) . . ?
H15A C15A C14 120.8(13) . . ?
H15A C15A C16A 120.8(17) . . ?
C17A C16A C15A 120(3) . . ?
H16A C16A C15A 119.9(17) . . ?
H16A C16A C17A 120(2) . . ?
C17A C17A C16A 123(5) 3_665 . ?
C18A C17A C16A 117(4) . . ?
C19A C18A C17A 122(3) . . ?
H18A C18A C17A 119(2) . . ?
H18A C18A C19A 118.8(16) . . ?
C18A C19A C14 114(2) . . ?
H19A C19A C14 123.1(12) . . ?
H19A C19A C18A 123.1(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6849(5) 2_656 y
Cu1 O5 1.9806(16) . y
Cu1 O2 1.9763(15) 1_565 y
Cu1 O3 1.9855(14) . y
Cu1 O4 1.9911(14) 2_656 y
Cu1 N1 2.1261(18) . y
O5 C1 1.259(2) 2_656 ?
O2 C6 1.259(2) 2_656 ?
O3 C7 1.251(3) . ?
O4 C7 1.262(3) . ?
N1 C11 1.310(3) . ?
N1 C12 1.375(3) . ?
N2 C11 1.351(3) . ?
N2 C13 1.374(3) . ?
N2 C14 1.426(3) . ?
C1 C2 1.508(4) . ?
C2 C3 1.383(3) . ?
C2 C3 1.383(3) 2_656 ?
C3 H3 0.9300 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(3) 2_656 ?
C5 C6 1.502(4) . ?
C7 C8 1.511(3) . ?
C8 C9 1.385(3) . ?
C8 C10 1.372(3) 2_556 ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.339(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(3) . ?
C14 C19 1.386(3) . ?
C14 C15A 1.30(3) . ?
C14 C19A 1.36(3) . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.401(4) . ?
C16 H16 0.9300 . ?
C17 C17 1.480(7) 3_665 ?
C17 C18 1.379(4) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C15A C16A 1.40(3) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.38(3) . ?
C16A H16A 0.9300 . ?
C17A C17A 1.75(10) 3_665 ?
C17A C18A 1.37(3) . ?
C18A C19A 1.42(3) . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O5 C1 O5 2.1(2) . . 2_656 2_656 ?
Cu1 O5 C1 C2 -177.88(7) . . 2_656 2_656 ?
Cu1 O2 C6 O2 2.5(2) 2_646 2_656 . . ?
Cu1 O2 C6 C5 -177.50(7) 2_646 2_656 . . ?
Cu1 O3 C7 O4 -0.22(17) . . . . ?
Cu1 O3 C7 C8 -179.82(15) . . . . ?
Cu1 O4 C7 O3 3.85(17) 2_656 . . . ?
Cu1 O4 C7 C8 -176.55(15) 2_656 . . . ?
Cu1 N1 C11 N2 -175.5(2) . . . . ?
Cu1 N1 C12 C13 176.0(2) . . . . ?
O5 C1 C2 C3 0.48(14) . 2_656 2_656 . ?
O5 C1 C2 C3 -179.52(14) 2_656 . . . ?
O2 C6 C5 C4 5.08(14) . 2_656 2_656 . ?
O2 C6 C5 C4 -174.92(14) 2_656 . . . ?
O3 C7 C8 C9 -177.4(2) . . . . ?
O3 C7 C8 C10 2.6(2) . . . 2_556 ?
O4 C7 C8 C9 3.0(2) . . . . ?
O4 C7 C8 C10 -177.0(2) . . . 2_556 ?
N1 C11 N2 C13 -0.9(2) . . . . ?
N1 C11 N2 C14 -179.65(17) . . . . ?
N1 C12 C13 N2 0.3(2) . . . . ?
N2 C14 C15 C16 176.0(2) . . . . ?
N2 C14 C19 C18 -177.4(2) . . . . ?
N2 C14 C15A C16A 174(2) . . . . ?
N2 C14 C19A C18A -179(2) . . . . ?
C1 C2 C3 C4 179.89(16) . . 2_656 2_656 ?
C1 C2 C3 C4 179.89(16) . . . . ?
C2 C3 C4 C5 0.2(2) . . . 2_656 ?
C2 C3 C4 C5 0.2(2) . 2_656 2_656 . ?
C3 C4 C5 C4 -0.1(4) . . 2_656 2_656 ?
C3 C4 C5 C6 179.89(16) . . 2_656 2_656 ?
C7 C8 C9 C10 -176.4(2) . . . . ?
C7 C8 C10 C9 178.7(2) . . 2_556 2_556 ?
C8 C9 C10 C8 -2.3(3) . . . 2_556 ?
C8 C10 C9 C8 -2.3(3) 2_556 . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C14 C19 C18 C17 1.7(3) . . . . ?
C14 C15A C16A C17A -3(6) . . . . ?
C14 C19A C18A C17A 14(5) . . . . ?
C15 C16 C17 C17 -177.4(4) . . . 3_665 ?
C15 C16 C17 C18 2.1(4) . . . . ?
C16 C17 C17 C16 180.0(5) . . 3_665 3_665 ?
C16 C17 C17 C18 -0.5(4) . . 3_665 3_665 ?
C16 C17 C18 C19 -3.5(4) . . . . ?
C17 C17 C18 C19 176.0(4) 3_665 . . . ?
C15A C16A C17A C17A 158(6) . . . 3_665 ?
C15A C16A C17A C18A 8(4) . . . . ?
C16A C17A C18A C19A -14(8) . . . . ?
C17A C17A C18A C19A -167(5) 3_665 . . . ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C14 C15 1 1
C14 C16 1 7
C14 C18 1 8
C14 C19 1 2
C14 C15A 1 1
C14 C16A 1 7
C14 C18A 1 8
C14 C19A 1 2
C15 C16 1 3
C15 C17 1 9
C16 C17 1 4
C16 C18 1 10
C17 C18 1 5
C17 C19 1 11
C18 C19 1 6
C15A C16A 1 3
C15A C17A 1 9
C16A C17A 1 4
C16A C18A 1 10
C17A C18A 1 5
C17A C19A 1 11
C18A C19A 1 6
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3391 0.0378 0.0378
2 0.0200 1.3705 0.0153 0.0153
3 0.0200 1.3900 0.0127 0.0127
4 0.0200 1.3889 0.0119 0.0119
5 0.0200 1.3725 0.0069 0.0069
6 0.0200 1.4042 0.0189 0.0189
7 0.0400 2.3570 0.0339 0.0339
8 0.0400 2.3635 0.0367 0.0367
9 0.0400 2.4180 0.0083 0.0083
10 0.0400 2.3555 0.0110 0.0110
11 0.0400 2.4310 0.0120 0.0120
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C15A C16A 0.0010
C16A C17A 0.0010
C17A C18A 0.0010
C18A C19A 0.0010
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 34.6 1.5 '0.25 water'
2 0.500 0.000 0.000 34.6 1.5 '0.25 water'
