#------------------------------------------------------------------------------
#$Date: 2021-09-24 02:12:28 +0300 (Fri, 24 Sep 2021) $
#$Revision: 269275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708400.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_7708400
loop_
_publ_author_name
'Lu, Ying'
'Zhang, Tong'
'Zhang, Yue-Xian'
'Sang, Xiao-Jing'
'Su, Fang'
'Zhu, Zaiming'
'Zhang, Lan-Cui'
_publ_section_title
;
 A POM-based copper-coordination polymer crystal material for phenolic
 compound degradation by immobilizing horseradish peroxidase
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02644E
_journal_year                    2021
_chemical_formula_moiety         'C40 H32 Cu4 N8 O22 W6,6H2O'
_chemical_formula_sum            'C40 H44 Cu4 N8 O28 W6'
_chemical_formula_weight         2442.09
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-01 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.388(12)
_cell_angle_beta                 106.875(11)
_cell_angle_gamma                109.768(11)
_cell_formula_units_Z            1
_cell_length_a                   9.244(7)
_cell_length_b                   12.797(9)
_cell_length_c                   13.879(11)
_cell_measurement_reflns_used    3056
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.42
_cell_volume                     1386.5(18)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997a)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6929
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.803
_exptl_absorpt_coefficient_mu    13.982
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.925
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.061
_refine_diff_density_max         2.338
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0354
_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)+(0.0437P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3809
_reflns_number_total             4809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02644e2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1386.6(18)
_cod_database_code               7708400
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.356
_shelx_estimated_absorpt_t_max   0.483
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
W1 W 1.08955(5) 0.63429(3) 0.48544(3) 0.01589(12) Uani 1 1 d . . . . .
W2 W 0.70865(5) 0.43883(4) 0.31554(3) 0.01862(12) Uani 1 1 d . . . . .
W3 W 1.04831(5) 0.69381(4) 0.71937(3) 0.02121(13) Uani 1 1 d . . . . .
Cu1 Cu 0.76968(16) 0.70424(11) 0.51271(10) 0.0226(3) Uani 1 1 d . . . . .
Cu2 Cu 0.93861(15) 0.52829(11) 0.17463(10) 0.0238(3) Uani 1 1 d . . . . .
O1 O 0.8331(8) 0.5939(6) 0.4308(5) 0.0164(14) Uani 1 1 d . . . . .
O2 O 0.7552(9) 0.5029(6) 0.2178(5) 0.0244(16) Uani 1 1 d . . . . .
O3 O 1.1069(9) 0.7493(6) 0.5978(5) 0.0241(16) Uani 1 1 d . . . . .
O4 O 1.0188(9) 0.6004(6) 0.7994(5) 0.0260(17) Uani 1 1 d . . . . .
O5 O 0.7114(8) 0.2954(6) 0.2496(5) 0.0263(17) Uani 1 1 d . . . . .
O6 O 1.1329(9) 0.7000(6) 0.3942(5) 0.0247(16) Uani 1 1 d . . . . .
O7 O 1.2833(8) 0.6221(6) 0.5508(5) 0.0198(15) Uani 1 1 d . . . . .
O8 O 0.9719(8) 0.4644(5) 0.3987(5) 0.0155(14) Uani 1 1 d . . . . .
O9 O 0.5009(8) 0.4131(6) 0.2857(5) 0.0269(17) Uani 1 1 d . . . . .
O10 O 1.1183(11) 0.8349(6) 0.8105(6) 0.039(2) Uani 1 1 d . . . . .
O11 O 0.8330(9) 0.6567(6) 0.6386(5) 0.0275(17) Uani 1 1 d . . . . .
N1 N 0.7242(11) 0.8330(8) 0.5919(7) 0.025(2) Uani 1 1 d . . . . .
N2 N 0.7978(10) 0.8099(8) 0.4228(7) 0.024(2) Uani 1 1 d . . . . .
N3 N 0.8687(11) 0.6179(8) 0.0837(7) 0.026(2) Uani 1 1 d . . . . .
N4 N 1.1454(11) 0.5969(8) 0.1500(7) 0.028(2) Uani 1 1 d . . . . .
C1 C 0.7231(14) 0.9180(10) 0.5493(9) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.6894(15) 1.0105(11) 0.5932(10) 0.042(3) Uani 1 1 d . . . . .
H2A H 0.6929 1.0699 0.5641 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6507(18) 1.0107(12) 0.6817(11) 0.051(4) Uani 1 1 d . . . . .
H3A H 0.6258 1.0708 0.7127 0.062 Uiso 1 1 calc R U . . .
C4 C 0.648(2) 0.9210(13) 0.7264(12) 0.059(4) Uani 1 1 d . . . . .
H4A H 0.6240 0.9216 0.7870 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6831(16) 0.8313(11) 0.6756(10) 0.043(3) Uani 1 1 d . . . . .
H5A H 0.6775 0.7691 0.7012 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7681(12) 0.9071(9) 0.4536(8) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.7843(15) 0.9890(10) 0.4024(9) 0.035(3) Uani 1 1 d . . . . .
H7A H 0.7632 1.0542 0.4248 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8326(15) 0.9721(10) 0.3167(9) 0.038(3) Uani 1 1 d . . . . .
H8A H 0.8433 1.0254 0.2801 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8649(15) 0.8745(10) 0.2863(9) 0.037(3) Uani 1 1 d . . . . .
H9A H 0.9002 0.8629 0.2302 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8440(12) 0.7938(10) 0.3405(8) 0.027(3) Uani 1 1 d . . . . .
H10A H 0.8628 0.7274 0.3186 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9848(14) 0.6776(9) 0.0503(8) 0.028(3) Uani 1 1 d . . . . .
C12 C 0.9500(15) 0.7325(10) -0.0207(8) 0.031(3) Uani 1 1 d . . . . .
H12A H 1.0322 0.7733 -0.0420 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7910(17) 0.7274(10) -0.0614(8) 0.040(3) Uani 1 1 d . . . . .
H13A H 0.7645 0.7644 -0.1102 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6724(15) 0.6654(11) -0.0273(9) 0.039(3) Uani 1 1 d . . . . .
H14A H 0.5642 0.6594 -0.0539 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7162(14) 0.6133(11) 0.0458(9) 0.036(3) Uani 1 1 d . . . . .
H15A H 0.6370 0.5735 0.0696 0.043 Uiso 1 1 calc R U . . .
C16 C 1.1482(13) 0.6705(9) 0.0928(8) 0.031(3) Uani 1 1 d . . . . .
C17 C 1.2896(17) 0.7300(10) 0.0770(10) 0.045(3) Uani 1 1 d . . . . .
H17A H 1.2890 0.7791 0.0364 0.054 Uiso 1 1 calc R U . . .
C18 C 1.4322(16) 0.7154(13) 0.1228(12) 0.057(4) Uani 1 1 d . . . . .
H18A H 1.5294 0.7560 0.1142 0.068 Uiso 1 1 calc R U . . .
C19 C 1.4304(14) 0.6401(13) 0.1816(10) 0.048(4) Uani 1 1 d . . . . .
H19A H 1.5258 0.6295 0.2123 0.057 Uiso 1 1 calc R U . . .
C20 C 1.2849(13) 0.5812(11) 0.1940(9) 0.035(3) Uani 1 1 d . . . . .
H20A H 1.2825 0.5302 0.2329 0.042 Uiso 1 1 calc R U . . .
O1W O 0.4866(9) 0.5932(7) 0.4385(6) 0.0362(19) Uani 1 1 d . . . . .
O2W O 0.4808(17) 0.1063(11) 0.0446(10) 0.099(4) Uiso 1 1 d . . . . .
O3W O 1.1288(17) 1.0157(11) 0.9598(11) 0.102(4) 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'
P P 0.1023 0.0942 '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'
W W -0.8490 6.8722 '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
O6 W1 O3 107.0(3) . . ?
O6 W1 O7 102.8(3) . . ?
O3 W1 O7 98.5(3) . . ?
O6 W1 O8 103.0(3) . . ?
O3 W1 O8 144.8(3) . . ?
O7 W1 O8 92.3(3) . . ?
O6 W1 O1 97.4(3) . . ?
O3 W1 O1 83.9(3) . . ?
O7 W1 O1 157.9(3) . . ?
O8 W1 O1 74.2(3) . . ?
O6 W1 O8 176.7(3) . 2_766 ?
O3 W1 O8 76.3(3) . 2_766 ?
O7 W1 O8 76.6(2) . 2_766 ?
O8 W1 O8 73.8(3) . 2_766 ?
O1 W1 O8 82.7(2) . 2_766 ?
O9 W2 O2 102.5(3) . . ?
O9 W2 O5 107.7(3) . . ?
O2 W2 O5 94.0(3) . . ?
O9 W2 O1 103.4(3) . . ?
O2 W2 O1 91.7(3) . . ?
O5 W2 O1 146.3(3) . . ?
O9 W2 O7 90.7(3) . 2_766 ?
O2 W2 O7 166.4(3) . 2_766 ?
O5 W2 O7 84.7(3) . 2_766 ?
O1 W2 O7 82.1(3) . 2_766 ?
O9 W2 O8 163.1(3) . . ?
O2 W2 O8 93.8(3) . . ?
O5 W2 O8 75.3(3) . . ?
O1 W2 O8 71.2(2) . . ?
O7 W2 O8 72.8(2) 2_766 . ?
O10 W3 O4 103.2(3) . . ?
O10 W3 O11 103.5(4) . . ?
O4 W3 O11 100.7(3) . . ?
O10 W3 O5 94.0(3) . 2_766 ?
O4 W3 O5 89.8(3) . 2_766 ?
O11 W3 O5 156.8(3) . 2_766 ?
O10 W3 O3 96.4(3) . . ?
O4 W3 O3 156.9(3) . . ?
O11 W3 O3 86.4(3) . . ?
O5 W3 O3 76.6(3) 2_766 . ?
O10 W3 O8 164.1(3) . 2_766 ?
O4 W3 O8 84.6(3) . 2_766 ?
O11 W3 O8 88.4(3) . 2_766 ?
O5 W3 O8 71.9(2) 2_766 2_766 ?
O3 W3 O8 73.6(2) . 2_766 ?
O11 Cu1 O1 91.6(3) . . ?
O11 Cu1 N1 92.7(3) . . ?
O1 Cu1 N1 172.7(3) . . ?
O11 Cu1 N2 156.1(3) . . ?
O1 Cu1 N2 93.3(3) . . ?
N1 Cu1 N2 80.4(3) . . ?
O11 Cu1 O1W 100.6(3) . . ?
O1 Cu1 O1W 98.6(3) . . ?
N1 Cu1 O1W 86.4(3) . . ?
N2 Cu1 O1W 101.8(3) . . ?
O4 Cu2 O2 97.5(3) 2_766 . ?
O4 Cu2 N4 93.3(3) 2_766 . ?
O2 Cu2 N4 165.5(3) . . ?
O4 Cu2 N3 155.0(3) 2_766 . ?
O2 Cu2 N3 92.9(3) . . ?
N4 Cu2 N3 81.1(4) . . ?
W2 O1 Cu1 134.6(3) . . ?
W2 O1 W1 108.7(3) . . ?
Cu1 O1 W1 116.3(3) . . ?
W2 O2 Cu2 130.3(4) . . ?
W1 O3 W3 115.9(3) . . ?
W3 O4 Cu2 140.7(4) . 2_766 ?
W2 O5 W3 113.6(3) . 2_766 ?
W1 O7 W2 114.6(3) . 2_766 ?
W1 O8 W3 150.7(3) . 2_766 ?
W1 O8 W2 103.1(3) . . ?
W3 O8 W2 95.9(2) 2_766 . ?
W1 O8 W1 106.2(3) . 2_766 ?
W3 O8 W1 94.1(2) 2_766 2_766 ?
W2 O8 W1 94.6(2) . 2_766 ?
W3 O11 Cu1 122.6(4) . . ?
C5 N1 C1 120.4(10) . . ?
C5 N1 Cu1 123.3(8) . . ?
C1 N1 Cu1 116.0(7) . . ?
C10 N2 C6 118.9(9) . . ?
C10 N2 Cu1 126.2(7) . . ?
C6 N2 Cu1 114.9(7) . . ?
C15 N3 C11 119.0(10) . . ?
C15 N3 Cu2 125.5(7) . . ?
C11 N3 Cu2 115.1(7) . . ?
C16 N4 C20 119.8(10) . . ?
C16 N4 Cu2 116.4(7) . . ?
C20 N4 Cu2 123.6(8) . . ?
N1 C1 C2 122.6(10) . . ?
N1 C1 C6 114.5(9) . . ?
C2 C1 C6 122.8(10) . . ?
C3 C2 C1 117.1(12) . . ?
C3 C2 H2A 121.5 . . ?
C1 C2 H2A 121.5 . . ?
C2 C3 C4 121.1(12) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 117.3(12) . . ?
C5 C4 H4A 121.4 . . ?
C3 C4 H4A 121.4 . . ?
N1 C5 C4 121.3(12) . . ?
N1 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
N2 C6 C7 122.4(10) . . ?
N2 C6 C1 114.0(9) . . ?
C7 C6 C1 123.6(10) . . ?
C6 C7 C8 118.6(11) . . ?
C6 C7 H7A 120.7 . . ?
C8 C7 H7A 120.7 . . ?
C7 C8 C9 119.1(11) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C8 C9 C10 119.5(11) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
N2 C10 C9 121.5(11) . . ?
N2 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C12 C11 N3 122.0(11) . . ?
C12 C11 C16 123.6(10) . . ?
N3 C11 C16 114.3(9) . . ?
C11 C12 C13 119.4(11) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C12 C13 C14 118.3(11) . . ?
C12 C13 H13A 120.9 . . ?
C14 C13 H13A 120.9 . . ?
C15 C14 C13 119.4(11) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
N3 C15 C14 121.9(11) . . ?
N3 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
N4 C16 C17 121.6(11) . . ?
N4 C16 C11 112.8(9) . . ?
C17 C16 C11 125.6(11) . . ?
C16 C17 C18 118.7(13) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
C17 C18 C19 120.0(12) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 119.1(12) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
N4 C20 C19 120.7(11) . . ?
N4 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
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
W1 O6 1.730(6) . ?
W1 O3 1.826(7) . ?
W1 O7 1.833(7) . ?
W1 O8 1.969(6) . ?
W1 O1 2.102(6) . ?
W1 O8 2.328(6) 2_766 ?
W2 O9 1.738(7) . ?
W2 O2 1.810(6) . ?
W2 O5 1.879(7) . ?
W2 O1 1.961(6) . ?
W2 O7 2.153(6) 2_766 ?
W2 O8 2.243(6) . ?
W3 O10 1.742(7) . ?
W3 O4 1.807(7) . ?
W3 O11 1.812(7) . ?
W3 O5 2.086(7) 2_766 ?
W3 O3 2.104(6) . ?
W3 O8 2.227(6) 2_766 ?
Cu1 O11 1.966(7) . ?
Cu1 O1 1.972(6) . ?
Cu1 N1 2.015(9) . ?
Cu1 N2 2.031(8) . ?
Cu1 O1W 2.285(8) . ?
Cu2 O4 1.899(7) 2_766 ?
Cu2 O2 1.907(7) . ?
Cu2 N4 1.978(9) . ?
Cu2 N3 1.993(9) . ?
O4 Cu2 1.899(7) 2_766 ?
O5 W3 2.086(7) 2_766 ?
O7 W2 2.153(6) 2_766 ?
O8 W3 2.227(6) 2_766 ?
O8 W1 2.328(6) 2_766 ?
N1 C5 1.325(13) . ?
N1 C1 1.346(13) . ?
N2 C10 1.332(12) . ?
N2 C6 1.370(13) . ?
N3 C15 1.329(13) . ?
N3 C11 1.355(13) . ?
N4 C16 1.355(13) . ?
N4 C20 1.358(14) . ?
C1 C2 1.386(16) . ?
C1 C6 1.496(14) . ?
C2 C3 1.375(17) . ?
C2 H2A 0.9300 . ?
C3 C4 1.412(18) . ?
C3 H3A 0.9300 . ?
C4 C5 1.399(17) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(15) . ?
C7 C8 1.387(16) . ?
C7 H7A 0.9300 . ?
C8 C9 1.387(16) . ?
C8 H8A 0.9300 . ?
C9 C10 1.398(14) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.355(15) . ?
C11 C16 1.495(16) . ?
C12 C13 1.386(16) . ?
C12 H12A 0.9300 . ?
C13 C14 1.388(16) . ?
C13 H13A 0.9300 . ?
C14 C15 1.369(15) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.379(15) . ?
C17 C18 1.381(19) . ?
C17 H17A 0.9300 . ?
C18 C19 1.390(19) . ?
C18 H18A 0.9300 . ?
C19 C20 1.382(15) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
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_geom_torsion_site_symmetry_1
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_geom_torsion_publ_flag
O9 W2 O2 Cu2 -165.9(5) . . . . ?
O5 W2 O2 Cu2 -56.8(5) . . . . ?
O1 W2 O2 Cu2 90.0(5) . . . . ?
O7 W2 O2 Cu2 27.5(15) 2_766 . . . ?
O8 W2 O2 Cu2 18.7(5) . . . . ?
O6 W1 O3 W3 176.9(3) . . . . ?
O7 W1 O3 W3 -76.8(4) . . . . ?
O8 W1 O3 W3 29.7(7) . . . . ?
O1 W1 O3 W3 81.0(4) . . . . ?
O8 W1 O3 W3 -2.9(3) 2_766 . . . ?
O10 W3 O4 Cu2 -135.9(6) . . . 2_766 ?
O11 W3 O4 Cu2 117.3(6) . . . 2_766 ?
O5 W3 O4 Cu2 -41.8(6) 2_766 . . 2_766 ?
O3 W3 O4 Cu2 11.2(12) . . . 2_766 ?
O8 W3 O4 Cu2 30.0(6) 2_766 . . 2_766 ?
O9 W2 O5 W3 -177.9(3) . . . 2_766 ?
O2 W2 O5 W3 77.6(4) . . . 2_766 ?
O1 W2 O5 W3 -21.6(7) . . . 2_766 ?
O7 W2 O5 W3 -88.8(3) 2_766 . . 2_766 ?
O8 W2 O5 W3 -15.2(3) . . . 2_766 ?
O6 W1 O7 W2 173.5(3) . . . 2_766 ?
O3 W1 O7 W2 63.8(4) . . . 2_766 ?
O8 W1 O7 W2 -82.6(3) . . . 2_766 ?
O1 W1 O7 W2 -31.1(8) . . . 2_766 ?
O8 W1 O7 W2 -9.8(3) 2_766 . . 2_766 ?
O10 W3 O11 Cu1 85.5(5) . . . . ?
O4 W3 O11 Cu1 -168.0(4) . . . . ?
O5 W3 O11 Cu1 -52.7(10) 2_766 . . . ?
O3 W3 O11 Cu1 -10.2(4) . . . . ?
O8 W3 O11 Cu1 -83.9(4) 2_766 . . . ?
C5 N1 C1 C2 3.8(17) . . . . ?
Cu1 N1 C1 C2 178.3(9) . . . . ?
C5 N1 C1 C6 -178.6(10) . . . . ?
Cu1 N1 C1 C6 -4.1(12) . . . . ?
N1 C1 C2 C3 -2.1(18) . . . . ?
C6 C1 C2 C3 -179.6(11) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C1 N1 C5 C4 -4.1(19) . . . . ?
Cu1 N1 C5 C4 -178.2(11) . . . . ?
C3 C4 C5 N1 3(2) . . . . ?
C10 N2 C6 C7 0.0(15) . . . . ?
Cu1 N2 C6 C7 178.9(8) . . . . ?
C10 N2 C6 C1 -177.9(9) . . . . ?
Cu1 N2 C6 C1 1.0(11) . . . . ?
N1 C1 C6 N2 2.0(14) . . . . ?
C2 C1 C6 N2 179.6(10) . . . . ?
N1 C1 C6 C7 -175.9(10) . . . . ?
C2 C1 C6 C7 1.7(17) . . . . ?
N2 C6 C7 C8 -0.1(17) . . . . ?
C1 C6 C7 C8 177.6(11) . . . . ?
C6 C7 C8 C9 -0.8(17) . . . . ?
C7 C8 C9 C10 1.6(17) . . . . ?
C6 N2 C10 C9 0.9(15) . . . . ?
Cu1 N2 C10 C9 -177.8(8) . . . . ?
C8 C9 C10 N2 -1.7(17) . . . . ?
C15 N3 C11 C12 -0.1(16) . . . . ?
Cu2 N3 C11 C12 173.1(8) . . . . ?
C15 N3 C11 C16 -176.3(10) . . . . ?
Cu2 N3 C11 C16 -3.1(12) . . . . ?
N3 C11 C12 C13 -0.4(16) . . . . ?
C16 C11 C12 C13 175.5(10) . . . . ?
C11 C12 C13 C14 0.0(16) . . . . ?
C12 C13 C14 C15 0.9(17) . . . . ?
C11 N3 C15 C14 1.1(17) . . . . ?
Cu2 N3 C15 C14 -171.4(9) . . . . ?
C13 C14 C15 N3 -1.5(18) . . . . ?
C20 N4 C16 C17 0.5(16) . . . . ?
Cu2 N4 C16 C17 175.4(9) . . . . ?
C20 N4 C16 C11 -179.9(10) . . . . ?
Cu2 N4 C16 C11 -5.0(11) . . . . ?
C12 C11 C16 N4 -170.9(10) . . . . ?
N3 C11 C16 N4 5.3(13) . . . . ?
C12 C11 C16 C17 8.7(18) . . . . ?
N3 C11 C16 C17 -175.1(10) . . . . ?
N4 C16 C17 C18 -1.3(18) . . . . ?
C11 C16 C17 C18 179.2(11) . . . . ?
C16 C17 C18 C19 1.2(19) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C16 N4 C20 C19 0.4(17) . . . . ?
Cu2 N4 C20 C19 -174.1(9) . . . . ?
C18 C19 C20 N4 -0.5(19) . . . . ?
