#------------------------------------------------------------------------------
#$Date: 2022-09-28 01:31:32 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245571.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_7245571
loop_
_publ_author_name
'Xu, Xi'
'Yang, Mengle'
'Lu, Qinghai'
'Yu, Shuang'
'Ma, Shufang'
'Tian, Aixiang'
'Ying, Jun'
_publ_section_title
;
 Three Photochromic Materials based on POMs and Viologens for UV Probing,
 Visual Detection of Metal Ions and Amine Detecting
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01244H
_journal_year                    2022
_chemical_formula_moiety         'C21 H11 Cl3 Cu2 N6 O21, H2 O'
_chemical_formula_sum            'C21 H13 Cl3 Cu2 N6 O22'
_chemical_formula_weight         934.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.203(5)
_cell_angle_beta                 104.809(4)
_cell_angle_gamma                99.771(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1404(3)
_cell_length_b                   14.6857(8)
_cell_length_c                   14.8527(7)
_cell_measurement_reflns_used    5599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6540
_cell_measurement_theta_min      4.1400
_cell_volume                     1531.23(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4159
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15526
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.348
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       sheet
_exptl_crystal_F_000             932
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0324P)²+1.1881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5319
_reflns_number_total             6251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01244h2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1531.23(14)
_cod_database_code               7245571
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17572(3) 0.97044(2) 0.57204(2) 0.01993(8) Uani 1 1 d . . . . .
Cu2 Cu 0.44040(3) 0.89012(2) 0.43395(2) 0.02179(8) Uani 1 1 d . . . . .
Cl1 Cl -0.23911(9) 0.32031(6) 0.32364(7) 0.04510(19) Uani 1 1 d . . . . .
Cl2 Cl 0.76824(11) 0.41148(6) 0.06028(7) 0.0517(2) Uani 1 1 d . . . . .
Cl3 Cl -0.32842(10) 0.83914(7) -0.14930(6) 0.0520(2) Uani 1 1 d . . . . .
O1W O -0.0721(2) 0.96123(14) 0.56865(14) 0.0267(4) Uani 1 1 d D . . . .
H1WA H -0.093(4) 1.0082(13) 0.6106(19) 0.040 Uiso 1 1 d D U . . .
H1WB H -0.129(3) 0.9044(9) 0.558(2) 0.040 Uiso 1 1 d D U . . .
O1 O 0.40732(19) 0.98489(12) 0.55657(12) 0.0187(3) Uani 1 1 d D . . . .
H1 H 0.463(3) 0.982(2) 0.6086(13) 0.022 Uiso 1 1 d D U . . .
O2 O 0.0794(2) 0.82414(12) 0.47921(14) 0.0273(4) Uani 1 1 d . . . . .
O2W O 0.2611(3) 0.9230(2) 0.70707(18) 0.0528(6) Uani 1 1 d D . . . .
H2WA H 0.197(4) 0.898(3) 0.731(3) 0.079 Uiso 1 1 d D U . . .
H2WB H 0.3653(19) 0.951(3) 0.744(2) 0.079 Uiso 1 1 d D U . . .
O3 O 0.3011(2) 0.76989(13) 0.43472(15) 0.0320(4) Uani 1 1 d . . . . .
O4 O 0.1430(4) 0.3761(2) 0.2363(2) 0.0669(8) Uani 1 1 d . . . . .
O5 O 0.1574(3) 0.34485(18) 0.36693(19) 0.0542(6) Uani 1 1 d . . . . .
O6 O -0.4354(3) 0.43631(18) 0.4228(2) 0.0562(6) Uani 1 1 d . . . . .
O7 O -0.4653(3) 0.56553(19) 0.39065(19) 0.0516(6) Uani 1 1 d . . . . .
O8 O 0.5278(2) 0.79695(13) 0.34036(15) 0.0325(4) Uani 1 1 d . . . . .
O9 O 0.7713(2) 0.88749(12) 0.33207(13) 0.0263(4) Uani 1 1 d . . . . .
O10 O 0.3159(4) 0.4097(2) 0.0452(2) 0.0804(9) Uani 1 1 d . . . . .
O11 O 0.4718(4) 0.3804(2) 0.1620(3) 0.0805(9) Uani 1 1 d . . . . .
O12 O 1.1193(3) 0.5644(2) 0.1711(2) 0.0633(7) Uani 1 1 d . . . . .
O13 O 1.0962(3) 0.68763(19) 0.1292(2) 0.0638(7) Uani 1 1 d . . . . .
O14 O 0.2039(2) 0.90835(13) 0.31405(13) 0.0256(4) Uani 1 1 d . . . . .
O15 O 0.3976(2) 0.97505(18) 0.25687(16) 0.0439(5) Uani 1 1 d . . . . .
O16 O -0.4538(3) 0.8051(2) 0.0727(2) 0.0684(8) Uani 1 1 d . . . . .
O17 O -0.4365(3) 0.9367(2) 0.0428(3) 0.0812(9) Uani 1 1 d . . . . .
O18 O 0.0019(4) 0.8851(2) -0.18324(19) 0.0658(7) Uani 1 1 d . . . . .
O19 O 0.1976(4) 0.8222(3) -0.1238(2) 0.0834(10) Uani 1 1 d . . . . .
N1 N 0.1183(3) 0.39055(16) 0.31578(18) 0.0297(5) Uani 1 1 d . . . . .
N2 N -0.3829(3) 0.50659(18) 0.40294(18) 0.0325(5) Uani 1 1 d . . . . .
N3 N 0.4442(3) 0.43130(17) 0.11547(18) 0.0317(5) Uani 1 1 d . . . . .
N4 N 1.0415(3) 0.62290(18) 0.15434(18) 0.0332(5) Uani 1 1 d . . . . .
N5 N -0.3816(3) 0.8679(2) 0.05150(19) 0.0387(6) Uani 1 1 d . . . . .
N6 N 0.0736(4) 0.8573(2) -0.12050(19) 0.0443(6) Uani 1 1 d . . . . .
C1 C 0.1529(3) 0.75698(18) 0.44755(18) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.0542(3) 0.64868(18) 0.41749(18) 0.0214(5) Uani 1 1 d . . . . .
C3 C 0.1280(3) 0.57014(19) 0.38083(19) 0.0239(5) Uani 1 1 d . . . . .
H3 H 0.239140 0.584257 0.374463 0.029 Uiso 1 1 calc R U . . .
C4 C 0.0351(3) 0.47158(19) 0.35416(19) 0.0246(5) Uani 1 1 d . . . . .
C5 C -0.1318(3) 0.44504(19) 0.36112(19) 0.0251(5) Uani 1 1 d . . . . .
C6 C -0.2040(3) 0.52542(19) 0.39558(19) 0.0236(5) Uani 1 1 d . . . . .
C7 C -0.1139(3) 0.62494(19) 0.42318(19) 0.0237(5) Uani 1 1 d . . . . .
H7 H -0.166079 0.676533 0.445766 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6583(3) 0.80665(18) 0.31097(18) 0.0205(5) Uani 1 1 d . . . . .
C9 C 0.6838(3) 0.70871(18) 0.24453(18) 0.0208(5) Uani 1 1 d . . . . .
C10 C 0.5526(3) 0.61729(19) 0.20545(19) 0.0239(5) Uani 1 1 d . . . . .
H10 H 0.444424 0.616308 0.215780 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5838(3) 0.52784(18) 0.15114(19) 0.0242(5) Uani 1 1 d . . . . .
C12 C 0.7413(3) 0.52462(19) 0.13216(19) 0.0270(5) Uani 1 1 d . . . . .
C13 C 0.8687(3) 0.61765(19) 0.17056(19) 0.0239(5) Uani 1 1 d . . . . .
C14 C 0.8426(3) 0.70878(18) 0.22573(18) 0.0224(5) Uani 1 1 d . . . . .
H14 H 0.930667 0.769949 0.250227 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2453(3) 0.92990(19) 0.24583(19) 0.0250(5) Uani 1 1 d . . . . .
C16 C 0.1017(3) 0.90090(19) 0.14545(19) 0.0240(5) Uani 1 1 d . . . . .
C17 C -0.0738(3) 0.88908(19) 0.1394(2) 0.0268(5) Uani 1 1 d . . . . .
H17 H -0.105917 0.893298 0.196207 0.032 Uiso 1 1 calc R U . . .
C18 C -0.2001(3) 0.8711(2) 0.0485(2) 0.0281(5) Uani 1 1 d . . . . .
C19 C -0.1629(3) 0.8611(2) -0.0400(2) 0.0302(6) Uani 1 1 d . . . . .
C20 C 0.0128(3) 0.8685(2) -0.0326(2) 0.0306(6) Uani 1 1 d . . . . .
C21 C 0.1437(3) 0.8894(2) 0.0585(2) 0.0293(6) Uani 1 1 d . . . . .
H21 H 0.260615 0.895722 0.061181 0.035 Uiso 1 1 calc R U . . .
O3W O -0.3073(3) 0.8036(2) 0.5685(3) 0.0650(7) Uani 1 1 d D . . . .
H3WA H -0.280(5) 0.787(3) 0.616(2) 0.097 Uiso 1 1 d D U . . .
H3WB H -0.402(4) 0.767(3) 0.522(2) 0.097 Uiso 1 1 d D U . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Cu1 O9 95.33(7) . 2_676 ?
O1 Cu1 O2 95.35(6) . . ?
O9 Cu1 O2 169.31(6) 2_676 . ?
O1 Cu1 O1W 170.76(7) . . ?
O9 Cu1 O1W 84.84(7) 2_676 . ?
O2 Cu1 O1W 84.70(7) . . ?
O1 Cu1 O2W 93.00(7) . . ?
O9 Cu1 O2W 91.53(9) 2_676 . ?
O2 Cu1 O2W 87.43(9) . . ?
O1W Cu1 O2W 96.23(8) . . ?
O3 Cu2 O8 86.09(7) . . ?
O3 Cu2 O1 93.89(7) . . ?
O8 Cu2 O1 164.64(8) . . ?
O3 Cu2 O1 175.89(8) . 2_676 ?
O8 Cu2 O1 95.28(7) . 2_676 ?
O1 Cu2 O1 83.76(7) . 2_676 ?
O3 Cu2 O14 96.00(7) . . ?
O8 Cu2 O14 100.50(7) . . ?
O1 Cu2 O14 94.78(6) . . ?
O1 Cu2 O14 87.57(6) 2_676 . ?
O3 Cu2 Cu2 135.70(6) . 2_676 ?
O8 Cu2 Cu2 135.16(5) . 2_676 ?
O1 Cu2 Cu2 41.90(5) . 2_676 ?
O1 Cu2 Cu2 41.86(4) 2_676 2_676 ?
O14 Cu2 Cu2 91.57(4) . 2_676 ?
Cu1 O1W H1WA 120(2) . . ?
Cu1 O1W H1WB 113.6(19) . . ?
H1WA O1W H1WB 113.3(17) . . ?
Cu1 O1 Cu2 121.27(8) . . ?
Cu1 O1 Cu2 125.28(8) . 2_676 ?
Cu2 O1 Cu2 96.24(7) . 2_676 ?
Cu1 O1 H1 99.4(18) . . ?
Cu2 O1 H1 112.1(19) . . ?
Cu2 O1 H1 101.2(19) 2_676 . ?
C1 O2 Cu1 132.03(15) . . ?
Cu1 O2W H2WA 128(3) . . ?
Cu1 O2W H2WB 113(3) . . ?
H2WA O2W H2WB 116.0(19) . . ?
C1 O3 Cu2 127.53(15) . . ?
C8 O8 Cu2 134.64(16) . . ?
C8 O9 Cu1 133.86(15) . 2_676 ?
C15 O14 Cu2 115.06(14) . . ?
O4 N1 O5 125.0(2) . . ?
O4 N1 C4 117.2(2) . . ?
O5 N1 C4 117.7(2) . . ?
O6 N2 O7 125.0(2) . . ?
O6 N2 C6 118.6(2) . . ?
O7 N2 C6 116.4(2) . . ?
O10 N3 O11 124.6(3) . . ?
O10 N3 C11 118.9(2) . . ?
O11 N3 C11 116.5(2) . . ?
O13 N4 O12 125.1(2) . . ?
O13 N4 C13 117.2(2) . . ?
O12 N4 C13 117.6(2) . . ?
O16 N5 O17 124.9(3) . . ?
O16 N5 C18 118.3(2) . . ?
O17 N5 C18 116.4(2) . . ?
O18 N6 O19 123.5(3) . . ?
O18 N6 C20 119.3(3) . . ?
O19 N6 C20 117.1(3) . . ?
O2 C1 O3 126.9(2) . . ?
O2 C1 C2 117.6(2) . . ?
O3 C1 C2 115.52(19) . . ?
C7 C2 C3 119.0(2) . . ?
C7 C2 C1 120.5(2) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 123.3(2) . . ?
C3 C4 N1 117.6(2) . . ?
C5 C4 N1 119.1(2) . . ?
C4 C5 C6 115.8(2) . . ?
C4 C5 Cl1 120.02(19) . . ?
C6 C5 Cl1 124.09(18) . . ?
C7 C6 C5 122.2(2) . . ?
C7 C6 N2 116.8(2) . . ?
C5 C6 N2 121.0(2) . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O9 C8 O8 127.8(2) . . ?
O9 C8 C9 116.53(19) . . ?
O8 C8 C9 115.6(2) . . ?
C10 C9 C14 119.4(2) . . ?
C10 C9 C8 120.3(2) . . ?
C14 C9 C8 120.2(2) . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 123.0(2) . . ?
C10 C11 N3 117.7(2) . . ?
C12 C11 N3 119.3(2) . . ?
C13 C12 C11 116.3(2) . . ?
C13 C12 Cl2 123.07(18) . . ?
C11 C12 Cl2 120.5(2) . . ?
C14 C13 C12 122.4(2) . . ?
C14 C13 N4 116.9(2) . . ?
C12 C13 N4 120.7(2) . . ?
C13 C14 C9 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
O15 C15 O14 124.3(2) . . ?
O15 C15 C16 117.2(2) . . ?
O14 C15 C16 118.5(2) . . ?
C21 C16 C17 118.9(2) . . ?
C21 C16 C15 120.3(2) . . ?
C17 C16 C15 120.7(2) . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 123.5(2) . . ?
C17 C18 N5 115.6(2) . . ?
C19 C18 N5 120.9(2) . . ?
C18 C19 C20 115.7(2) . . ?
C18 C19 Cl3 120.2(2) . . ?
C20 C19 Cl3 124.1(2) . . ?
C21 C20 C19 122.1(2) . . ?
C21 C20 N6 115.5(2) . . ?
C19 C20 N6 122.4(2) . . ?
C16 C21 C20 120.4(2) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
H3WA O3W H3WB 114.7(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 1.9425(14) . ?
Cu1 O9 1.9490(16) 2_676 ?
Cu1 O2 1.9660(17) . ?
Cu1 O1W 1.9852(16) . ?
Cu1 O2W 2.336(2) . ?
Cu2 O3 1.9353(17) . ?
Cu2 O8 1.9417(16) . ?
Cu2 O1 1.9674(15) . ?
Cu2 O1 1.9691(16) 2_676 ?
Cu2 O14 2.3909(17) . ?
Cu2 Cu2 2.9309(6) 2_676 ?
Cl1 C5 1.703(2) . ?
Cl2 C12 1.705(2) . ?
Cl3 C19 1.707(3) . ?
O1W H1WA 0.825(10) . ?
O1W H1WB 0.821(10) . ?
O1 H1 0.810(10) . ?
O2 C1 1.250(3) . ?
O2W H2WA 0.817(10) . ?
O2W H2WB 0.819(10) . ?
O3 C1 1.262(3) . ?
O4 N1 1.197(3) . ?
O5 N1 1.203(3) . ?
O6 N2 1.212(3) . ?
O7 N2 1.217(3) . ?
O8 C8 1.253(3) . ?
O9 C8 1.252(3) . ?
O10 N3 1.171(3) . ?
O11 N3 1.199(3) . ?
O12 N4 1.208(3) . ?
O13 N4 1.199(3) . ?
O14 C15 1.269(3) . ?
O15 C15 1.242(3) . ?
O16 N5 1.190(3) . ?
O17 N5 1.207(3) . ?
O18 N6 1.206(4) . ?
O19 N6 1.213(4) . ?
N1 C4 1.477(3) . ?
N2 C6 1.475(3) . ?
N3 C11 1.478(3) . ?
N4 C13 1.481(3) . ?
N5 C18 1.482(3) . ?
N6 C20 1.476(3) . ?
C1 C2 1.498(3) . ?
C2 C7 1.386(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.373(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C5 C6 1.398(3) . ?
C6 C7 1.375(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.505(3) . ?
C9 C10 1.383(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(3) . ?
C12 C13 1.386(4) . ?
C13 C14 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.500(3) . ?
C16 C21 1.378(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.375(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.383(4) . ?
C21 H21 0.9300 . ?
O3W H3WA 0.821(10) . ?
O3W H3WB 0.821(10) . ?
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
O1W H1WA O14 0.825(10) 1.859(13) 2.663(2) 165(3) 2_576
O1W H1WB O3W 0.821(10) 1.966(15) 2.741(3) 157(2) .
O2W H2WA O18 0.817(10) 2.293(18) 3.071(3) 159(4) 1_556
O2W H2WB O15 0.819(10) 2.05(2) 2.737(3) 141(3) 2_676
O1 H1 O14 0.810(10) 2.62(2) 3.032(2) 113(2) 2_676
O1 H1 O15 0.810(10) 1.834(14) 2.608(2) 159(3) 2_676
C3 H3 O7 0.93 2.43 3.290(3) 154.0 1_655
C10 H10 O12 0.93 2.46 3.341(3) 157.1 1_455
C14 H14 O14 0.93 2.44 3.359(3) 168.0 1_655
C17 H17 O9 0.93 2.49 3.415(3) 172.5 1_455
C21 H21 O17 0.93 2.55 3.456(3) 166.3 1_655
O3W H3WA O5 0.821(10) 2.38(4) 2.996(3) 132(4) 2_566
O3W H3WB O3 0.821(10) 2.45(3) 3.142(3) 142(4) 1_455
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 O2 C1 O3 -29.1(4) . . . . ?
Cu1 O2 C1 C2 153.34(17) . . . . ?
Cu2 O3 C1 O2 -12.9(4) . . . . ?
Cu2 O3 C1 C2 164.69(16) . . . . ?
O2 C1 C2 C7 1.2(3) . . . . ?
O3 C1 C2 C7 -176.6(2) . . . . ?
O2 C1 C2 C3 179.5(2) . . . . ?
O3 C1 C2 C3 1.7(3) . . . . ?
C7 C2 C3 C4 -1.9(4) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C3 C4 N1 -179.9(2) . . . . ?
O4 N1 C4 C3 -64.4(3) . . . . ?
O5 N1 C4 C3 115.0(3) . . . . ?
O4 N1 C4 C5 115.3(3) . . . . ?
O5 N1 C4 C5 -65.3(3) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
N1 C4 C5 C6 -178.4(2) . . . . ?
C3 C4 C5 Cl1 178.6(2) . . . . ?
N1 C4 C5 Cl1 -1.1(3) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
Cl1 C5 C6 C7 -178.7(2) . . . . ?
C4 C5 C6 N2 177.9(2) . . . . ?
Cl1 C5 C6 N2 0.7(4) . . . . ?
O6 N2 C6 C7 -149.0(3) . . . . ?
O7 N2 C6 C7 29.3(3) . . . . ?
O6 N2 C6 C5 31.6(4) . . . . ?
O7 N2 C6 C5 -150.1(3) . . . . ?
C5 C6 C7 C2 0.0(4) . . . . ?
N2 C6 C7 C2 -179.4(2) . . . . ?
C3 C2 C7 C6 1.8(4) . . . . ?
C1 C2 C7 C6 -179.9(2) . . . . ?
Cu1 O9 C8 O8 9.1(4) 2_676 . . . ?
Cu1 O9 C8 C9 -169.16(16) 2_676 . . . ?
Cu2 O8 C8 O9 -4.8(4) . . . . ?
Cu2 O8 C8 C9 173.50(17) . . . . ?
O9 C8 C9 C10 -170.8(2) . . . . ?
O8 C8 C9 C10 10.7(3) . . . . ?
O9 C8 C9 C14 12.1(3) . . . . ?
O8 C8 C9 C14 -166.4(2) . . . . ?
C14 C9 C10 C11 1.8(4) . . . . ?
C8 C9 C10 C11 -175.3(2) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C9 C10 C11 N3 176.8(2) . . . . ?
O10 N3 C11 C10 75.0(4) . . . . ?
O11 N3 C11 C10 -104.8(3) . . . . ?
O10 N3 C11 C12 -107.3(3) . . . . ?
O11 N3 C11 C12 72.9(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
N3 C11 C12 C13 -178.0(2) . . . . ?
C10 C11 C12 Cl2 -177.6(2) . . . . ?
N3 C11 C12 Cl2 4.8(3) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
Cl2 C12 C13 C14 177.8(2) . . . . ?
C11 C12 C13 N4 -179.8(2) . . . . ?
Cl2 C12 C13 N4 -2.7(4) . . . . ?
O13 N4 C13 C14 -44.7(4) . . . . ?
O12 N4 C13 C14 132.6(3) . . . . ?
O13 N4 C13 C12 135.8(3) . . . . ?
O12 N4 C13 C12 -46.9(4) . . . . ?
C12 C13 C14 C9 0.2(4) . . . . ?
N4 C13 C14 C9 -179.3(2) . . . . ?
C10 C9 C14 C13 -1.5(4) . . . . ?
C8 C9 C14 C13 175.6(2) . . . . ?
Cu2 O14 C15 O15 -26.2(3) . . . . ?
Cu2 O14 C15 C16 154.83(17) . . . . ?
O15 C15 C16 C21 23.5(4) . . . . ?
O14 C15 C16 C21 -157.4(2) . . . . ?
O15 C15 C16 C17 -154.0(3) . . . . ?
O14 C15 C16 C17 25.0(4) . . . . ?
C21 C16 C17 C18 -3.1(4) . . . . ?
C15 C16 C17 C18 174.5(2) . . . . ?
C16 C17 C18 C19 1.8(4) . . . . ?
C16 C17 C18 N5 -175.2(2) . . . . ?
O16 N5 C18 C17 -60.6(4) . . . . ?
O17 N5 C18 C17 111.8(3) . . . . ?
O16 N5 C18 C19 122.3(3) . . . . ?
O17 N5 C18 C19 -65.3(4) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
N5 C18 C19 C20 178.0(2) . . . . ?
C17 C18 C19 Cl3 -179.8(2) . . . . ?
N5 C18 C19 Cl3 -2.9(4) . . . . ?
C18 C19 C20 C21 -3.0(4) . . . . ?
Cl3 C19 C20 C21 178.0(2) . . . . ?
C18 C19 C20 N6 178.7(2) . . . . ?
Cl3 C19 C20 N6 -0.3(4) . . . . ?
O18 N6 C20 C21 -146.2(3) . . . . ?
O19 N6 C20 C21 32.1(4) . . . . ?
O18 N6 C20 C19 32.3(4) . . . . ?
O19 N6 C20 C19 -149.4(3) . . . . ?
C17 C16 C21 C20 1.3(4) . . . . ?
C15 C16 C21 C20 -176.3(2) . . . . ?
C19 C20 C21 C16 1.8(4) . . . . ?
N6 C20 C21 C16 -179.7(2) . . . . ?
