#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:33:47 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258881 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241315.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_7241315
loop_
_publ_author_name
'Tian, Hong-Rui'
'Zhang, Zhong'
'Liu, Shu-Mei'
'Dang, Tian-Yi'
'Li, Zhuo'
'Lu, Ying'
'Liu, Shu-Xia'
_publ_section_title
;
 A highly stable polyoxovanadate-based Cu(i)--MOF for the carboxylative
 cyclization of CO2 with propargylic alcohols at room temperature
;
_journal_issue                   21
_journal_name_full               'Green Chemistry'
_journal_page_first              7513
_journal_page_last               7520
_journal_paper_doi               10.1039/D0GC02812F
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C24 H20 Cu2 N8 O6 V2'
_chemical_formula_sum            'C24 H20 Cu2 N8 O6 V2'
_chemical_formula_weight         745.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2018-04-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2020-08-10 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                63.651(2)
_cell_angle_beta                 75.955(2)
_cell_angle_gamma                61.239(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6196(4)
_cell_length_b                   12.0604(5)
_cell_length_c                   12.2162(4)
_cell_measurement_reflns_used    8083
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.78
_cell_volume                     1343.91(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23387
_diffrn_reflns_theta_full        25.7386
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  0.6571
_exptl_absorpt_correction_T_min  0.6325
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.8420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             746.8784
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.5296
_refine_diff_density_min         -0.4888
_refine_diff_density_rms         0.1120
_refine_ls_d_res_high            0.8183
_refine_ls_d_res_low             7.5938
_refine_ls_goodness_of_fit_ref   1.0720
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.0713
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0269P)²+0.8106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4082
_reflns_number_total             5117
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0gc02812f2.cif
_cod_data_source_block           5
_cod_depositor_comments          'Adding full bibliography for 7241315.cif.'
_cod_database_code               7241315
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Cu1, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cu1 \\sim O1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C1(H1), C23(H23), C11(H11), C3(H3), C2(H2), C10(H10), C14(H14),
 C20(H20), C24(H24), C18(H18), C21(H21), C5(H5), C12(H12), C6(H6), C15(H15),
 C7(H7), C17(H17), C8(H8), C9(H9)
;
_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,-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_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.85469(3) 0.18512(4) 0.03921(3) 0.03220(10) Uani 1.000000 . U
Cu2 Cu 0.63764(3) 0.37158(4) 0.39629(3) 0.03201(10) Uani 1.000000 . .
V1 V 0.83953(4) 0.05897(5) 0.35890(4) 0.02134(11) Uani 1.000000 . .
V2 V 0.84291(4) 0.10585(5) 0.60824(4) 0.02008(11) Uani 1.000000 . .
O4 O 0.79754(18) 0.15009(19) 0.45723(16) 0.0262(4) Uani 1.000000 . .
N7 N 0.4821(2) 0.3458(2) 0.4423(2) 0.0304(5) Uani 1.000000 . .
O1 O 0.8482(2) 0.1659(2) 0.21770(17) 0.0365(5) Uani 1.000000 . U
O3 O 0.99266(19) -0.0907(2) 0.39943(18) 0.0327(5) Uani 1.000000 . .
N1 N 1.0314(2) 0.1324(2) -0.02569(19) 0.0243(5) Uani 1.000000 . .
C19 C 0.3580(3) 0.4366(3) 0.4346(2) 0.0253(6) Uani 1.000000 . .
H19 H 0.3302(3) 0.5308(3) 0.4056(2) 0.0304(7) Uiso 1.000000 R .
N8 N 0.2764(2) 0.3741(2) 0.47472(19) 0.0231(5) Uani 1.000000 . .
C1 C 1.1361(3) 0.1013(3) 0.0257(2) 0.0240(6) Uani 1.000000 . .
H1 H 1.1351(3) 0.1046(3) 0.1006(2) 0.0288(7) Uiso 1.000000 R .
N4 N 0.7633(2) 0.4444(2) 0.3211(2) 0.0268(5) Uani 1.000000 . .
N5 N 0.9452(2) 0.4629(2) 0.2325(2) 0.0256(5) Uani 1.000000 . .
N2 N 1.2455(2) 0.0639(2) -0.04591(19) 0.0227(5) Uani 1.000000 . .
O5 O 0.8374(2) -0.0385(2) 0.70133(17) 0.0384(5) Uani 1.000000 . .
C23 C 0.0688(3) 0.5792(3) 0.4528(2) 0.0266(6) Uani 1.000000 . .
H23 H 0.1151(3) 0.6326(3) 0.4211(2) 0.0320(7) Uiso 1.000000 R .
C11 C 0.7412(3) 0.5793(3) 0.2780(3) 0.0293(6) Uani 1.000000 . .
H11 H 0.6617(3) 0.6507(3) 0.2853(3) 0.0351(8) Uiso 1.000000 R .
C22 C 0.1360(2) 0.4388(3) 0.4861(2) 0.0217(6) Uani 1.000000 . .
O2 O 0.7257(2) 0.0111(2) 0.37116(19) 0.0370(5) Uani 1.000000 . .
C4AA C 1.3753(3) 0.0298(3) -0.0219(2) 0.0236(6) Uani 1.000000 . .
C3 C 1.2065(3) 0.0721(3) -0.1481(2) 0.0257(6) Uani 1.000000 . .
H3 H 1.2600(3) 0.0527(3) -0.2135(2) 0.0308(7) Uiso 1.000000 R .
C2 C 1.0753(3) 0.1139(3) -0.1344(2) 0.0259(6) Uani 1.000000 . .
H2 H 1.0224(3) 0.1281(3) -0.1900(2) 0.0310(7) Uiso 1.000000 R .
C13 C 1.0771(3) 0.4292(3) 0.1831(3) 0.0278(6) Uani 1.000000 . .
C10 C 0.8872(3) 0.3775(3) 0.2923(3) 0.0288(6) Uani 1.000000 . .
H10 H 0.9290(3) 0.2837(3) 0.3109(3) 0.0345(8) Uiso 1.000000 R .
C14 C 1.1799(3) 0.3096(3) 0.2474(3) 0.0331(7) Uani 1.000000 . .
H14 H 1.1643(3) 0.2501(3) 0.3236(3) 0.0398(8) Uiso 1.000000 R .
C20 C 0.4804(3) 0.2192(3) 0.4896(3) 0.0363(7) Uani 1.000000 . .
H20 H 0.5544(3) 0.1358(3) 0.5051(3) 0.0435(9) Uiso 1.000000 R .
C24 C -0.0659(3) 0.6405(3) 0.4664(2) 0.0260(6) Uani 1.000000 . .
H24 H -0.1102(3) 0.7349(3) 0.4438(2) 0.0312(7) Uiso 1.000000 R .
C18 C 1.0990(3) 0.5184(3) 0.0696(3) 0.0323(7) Uani 1.000000 . .
H18 H 1.0289(3) 0.5976(3) 0.0267(3) 0.0388(8) Uiso 1.000000 R .
C21 C 0.3554(3) 0.2349(3) 0.5100(3) 0.0315(7) Uani 1.000000 . .
H21 H 0.3275(3) 0.1656(3) 0.5416(3) 0.0378(8) Uiso 1.000000 R .
C5 C 1.4654(3) 0.0469(3) -0.1179(2) 0.0314(7) Uani 1.000000 . .
H5 H 1.4421(3) 0.0778(3) -0.1974(2) 0.0377(8) Uiso 1.000000 R .
C12 C 0.8520(3) 0.5921(3) 0.2238(3) 0.0321(7) Uani 1.000000 . .
H12 H 0.8634(3) 0.6724(3) 0.1876(3) 0.0385(8) Uiso 1.000000 R .
C6 C 1.4099(3) -0.0183(3) 0.0963(2) 0.0345(7) Uani 1.000000 . .
H6 H 1.3499(3) -0.0314(3) 0.1611(2) 0.0414(8) Uiso 1.000000 R .
C15 C 1.3060(3) 0.2800(3) 0.1969(3) 0.0365(7) Uani 1.000000 . .
H15 H 1.3759(3) 0.1994(3) 0.2386(3) 0.0437(9) Uiso 1.000000 R .
O6 O 0.7402(2) 0.2288(2) 0.65519(19) 0.0414(5) Uani 1.000000 . .
N6 N 1.4581(2) 0.3394(3) 0.0306(2) 0.0309(6) Uani 1.000000 . .
N3 N 0.6725(2) 0.2648(3) 0.0070(2) 0.0310(6) Uani 1.000000 . .
C7 C 0.5722(3) 0.2784(3) 0.0860(3) 0.0335(7) Uani 1.000000 . .
H7 H 0.5791(3) 0.2496(3) 0.1694(3) 0.0402(8) Uiso 1.000000 R .
C16 C 1.3284(3) 0.3701(3) 0.0845(3) 0.0293(6) Uani 1.000000 . .
C17 C 1.2257(3) 0.4892(3) 0.0203(3) 0.0336(7) Uani 1.000000 . .
H17 H 1.2416(3) 0.5493(3) -0.0554(3) 0.0404(8) Uiso 1.000000 R .
C8 C 0.6205(3) 0.3176(4) -0.1034(3) 0.0489(9) Uani 1.000000 . .
H8 H 0.6686(3) 0.3208(4) -0.1768(3) 0.0586(11) Uiso 1.000000 R .
C9 C 0.4905(3) 0.3640(4) -0.0904(3) 0.0559(11) Uani 1.000000 . .
H9 H 0.4324(3) 0.4055(4) -0.1524(3) 0.0671(13) Uiso 1.000000 R .
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 0.215599998832
'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 0.0030380000826
'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 0.250800013542
'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 -11.5290002823
'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'
V 0.31844 0.54361 10.29710 7.35110 2.07030 2.05710 6.86570 0.43850 26.89380
102.47800 1.21990001202
'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 1.19099998474
'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
N1 Cu1 O1 110.30(9) . . ?
N3 Cu1 O1 102.54(9) . . ?
N3 Cu1 N1 146.85(9) . . ?
N7 Cu2 O4 102.05(8) . . ?
N4 Cu2 O4 92.35(8) . . ?
N4 Cu2 N7 164.52(10) . . ?
O1 V1 O4 107.06(9) . . ?
O3 V1 O4 110.87(9) . . ?
O3 V1 O1 110.89(10) . . ?
O2 V1 O4 110.06(9) . . ?
O2 V1 O1 109.55(11) . . ?
O2 V1 O3 108.40(10) . . ?
O3 V2 O4 109.74(9) 2_756 . ?
O5 V2 O4 109.61(9) . . ?
O5 V2 O3 109.75(10) . 2_756 ?
O6 V2 O4 108.42(10) . . ?
O6 V2 O3 108.76(10) . 2_756 ?
O6 V2 O5 110.53(11) . . ?
V1 O4 Cu2 117.99(8) . . ?
V2 O4 Cu2 106.55(8) . . ?
V2 O4 V1 135.25(11) . . ?
C19 N7 Cu2 130.08(19) . . ?
C20 N7 Cu2 123.75(19) . . ?
C20 N7 C19 106.1(2) . . ?
V1 O1 Cu1 139.90(12) . . ?
V2 O3 V1 130.08(11) 2_756 . ?
C1 N1 Cu1 127.39(18) . . ?
C2 N1 Cu1 126.34(17) . . ?
C2 N1 C1 106.2(2) . . ?
H19 C19 N7 124.56(15) . . ?
N8 C19 N7 110.9(2) . . ?
N8 C19 H19 124.56(15) . . ?
C22 N8 C19 126.7(2) . . ?
C21 N8 C19 106.7(2) . . ?
C21 N8 C22 126.5(2) . . ?
H1 C1 N1 124.72(15) . . ?
N2 C1 N1 110.6(2) . . ?
N2 C1 H1 124.72(14) . . ?
C11 N4 Cu2 126.99(19) . . ?
C10 N4 Cu2 126.96(19) . . ?
C10 N4 C11 105.9(2) . . ?
C10 N5 C13 127.4(2) . . ?
C12 N5 C13 125.6(2) . . ?
C12 N5 C10 107.0(2) . . ?
C4AA N2 C1 125.9(2) . . ?
C3 N2 C1 107.2(2) . . ?
C3 N2 C4AA 126.8(2) . . ?
C22 C23 H23 119.73(15) . . ?
C24 C23 H23 119.73(16) . . ?
C24 C23 C22 120.5(2) . . ?
H11 C11 N4 125.19(15) . . ?
C12 C11 N4 109.6(3) . . ?
C12 C11 H11 125.19(17) . . ?
C23 C22 N8 120.8(2) . . ?
C24 C22 N8 119.9(2) 2_566 . ?
C24 C22 C23 119.4(2) 2_566 . ?
C5 C4AA N2 119.7(2) . . ?
C6 C4AA N2 120.1(2) . . ?
C6 C4AA C5 120.2(2) . . ?
H3 C3 N2 126.85(14) . . ?
C2 C3 N2 106.3(2) . . ?
C2 C3 H3 126.85(16) . . ?
C3 C2 N1 109.7(2) . . ?
H2 C2 N1 125.14(14) . . ?
H2 C2 C3 125.14(16) . . ?
C14 C13 N5 120.6(2) . . ?
C18 C13 N5 118.4(2) . . ?
C18 C13 C14 121.0(3) . . ?
N5 C10 N4 111.1(2) . . ?
H10 C10 N4 124.47(15) . . ?
H10 C10 N5 124.47(16) . . ?
H14 C14 C13 120.45(16) . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.45(17) . . ?
H20 C20 N7 125.17(15) . . ?
C21 C20 N7 109.7(3) . . ?
C21 C20 H20 125.17(18) . . ?
C22 C24 C23 120.1(3) 2_566 . ?
H24 C24 C23 119.95(16) . . ?
H24 C24 C22 119.95(16) . 2_566 ?
H18 C18 C13 120.17(17) . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.17(17) . . ?
C20 C21 N8 106.6(2) . . ?
H21 C21 N8 126.69(14) . . ?
H21 C21 C20 126.69(18) . . ?
H5 C5 C4AA 119.83(16) . . ?
C6 C5 C4AA 120.3(3) 2_855 . ?
C6 C5 H5 119.83(16) 2_855 . ?
C11 C12 N5 106.4(2) . . ?
H12 C12 N5 126.80(15) . . ?
H12 C12 C11 126.80(17) . . ?
C5 C6 C4AA 119.5(3) 2_855 . ?
H6 C6 C4AA 120.26(16) . . ?
H6 C6 C5 120.26(16) . 2_855 ?
H15 C15 C14 120.00(17) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.00(17) . . ?
C16 N6 C7 128.4(2) . 1_655 ?
C9 N6 C7 106.0(2) 1_655 1_655 ?
C9 N6 C16 125.6(2) 1_655 . ?
C7 N3 Cu1 127.65(19) . . ?
C8 N3 Cu1 126.7(2) . . ?
C8 N3 C7 105.7(2) . . ?
N3 C7 N6 111.3(2) . 1_455 ?
H7 C7 N6 124.36(15) . 1_455 ?
H7 C7 N3 124.36(16) . . ?
N6 C16 C15 120.4(3) . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 N6 118.7(3) . . ?
C16 C17 C18 119.4(3) . . ?
H17 C17 C18 120.31(17) . . ?
H17 C17 C16 120.31(16) . . ?
H8 C8 N3 125.13(16) . . ?
C9 C8 N3 109.7(3) . . ?
C9 C8 H8 125.13(19) . . ?
C8 C9 N6 107.3(3) . 1_455 ?
H9 C9 N6 126.35(17) . 1_455 ?
H9 C9 C8 126.35(19) . . ?
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 O1 2.0744(18) . ?
Cu1 N1 1.910(2) . ?
Cu1 N3 1.916(2) . ?
Cu2 O4 2.2961(19) . ?
Cu2 N7 1.890(2) . ?
Cu2 N4 1.900(2) . ?
V1 O4 1.8055(18) . ?
V1 O1 1.6479(19) . ?
V1 O3 1.792(2) . ?
V1 O2 1.6332(19) . ?
V2 O4 1.8148(17) . ?
V2 O3 1.8124(19) 2_756 ?
V2 O5 1.626(2) . ?
V2 O6 1.634(2) . ?
N7 C19 1.320(3) . ?
N7 C20 1.381(4) . ?
N1 C1 1.318(3) . ?
N1 C2 1.378(3) . ?
C19 H19 0.9300 . ?
C19 N8 1.357(3) . ?
N8 C22 1.432(3) . ?
N8 C21 1.384(3) . ?
C1 H1 0.9300 . ?
C1 N2 1.358(3) . ?
N4 C11 1.376(4) . ?
N4 C10 1.317(4) . ?
N5 C13 1.430(3) . ?
N5 C10 1.346(3) . ?
N5 C12 1.378(4) . ?
N2 C4AA 1.428(3) . ?
N2 C3 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.383(4) . ?
C23 C24 1.376(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.345(4) . ?
C22 C24 1.393(3) 2_566 ?
C4AA C5 1.383(4) . ?
C4AA C6 1.378(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.348(4) . ?
C2 H2 0.9300 . ?
C13 C14 1.384(4) . ?
C13 C18 1.383(4) . ?
C10 H10 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.345(4) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.383(4) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.382(4) 2_855 ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.382(4) . ?
N6 C7 1.346(3) 1_655 ?
N6 C16 1.429(3) . ?
N6 C9 1.365(4) 1_655 ?
N3 C7 1.314(4) . ?
N3 C8 1.361(4) . ?
C7 H7 0.9300 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.330(4) . ?
C9 H9 0.9300 . ?
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
Cu1 O1 0.0100 0.0294 0.0119
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Cu1 O1 0.0100
