#------------------------------------------------------------------------------
#$Date: 2021-08-31 09:42:47 +0300 (Tue, 31 Aug 2021) $
#$Revision: 268304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564457.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_1564457
loop_
_publ_author_name
'Avdeeva, Varvara V.'
'Malinina, Elena A.'
'Vologzhanina, Anna V.'
'Sivaev, Igor B.'
'Kuznetsov, Nikolay T.'
_publ_section_title
;
 Formation of oxidopolyborates in destruction of the [B11H14]-- anion
 promoted by transition metals
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119693
_journal_paper_doi               10.1016/j.ica.2020.119693
_journal_volume                  509
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Cu H16 N4 O2, B4 H4 O9, 2(H2 O)'
_chemical_formula_sum            'B4 Cu H24 N4 O13'
_chemical_formula_weight         395.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 111.222(4)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   10.419(2)
_cell_length_b                   27.922(7)
_cell_length_c                   8.1060(19)
_cell_measurement_reflns_used    1947
_cell_measurement_temperature    175
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.22
_cell_volume                     2198.3(9)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      175
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6187
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_min         1.459
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0553 before and 0.0379 after correction. The Ratio of minimum to maximum transmission is 0.8457. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3833
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0344P)²+1.4319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3323
_reflns_number_total             3833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            I.cif
_cod_data_source_block           I
_cod_original_cell_volume        2198.2(9)
_cod_original_formula_sum        'B4 H24 Cu N4 O13'
_cod_database_code               1564457
_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_max   0.885
_shelx_estimated_absorpt_t_min   0.835
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.46(2)
 0.54(2)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(N3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(B3) = Uanis(B2)
4. Others
 Fixed Sof: H5(0.5) H6(0.5) H1A(0.5) H1B(0.5) H1C(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5) H3A(0.5) H3B(0.5) H3C(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
5.a Everything fixed:
 H5, H6
5.b Riding coordinates:
 O4(H4), O12(H12), O13(H13), O14(H14), O15(H15), O1W(H1WA,H1WB), O2W(H2WA,
 H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB)
5.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), N3(H3A,H3B,H3C), N4(H4A,H4B,H4C), N5(H5A,
 H5B,H5C), N6(H6A,H6B,H6C), N7(H7A,H7B,H7C), N8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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 0.39931(8) 0.0000 0.83711(9) 0.0160(3) Uani 1 2 d S T P . .
Cu2 Cu 0.93461(7) 0.16610(4) 0.83712(8) 0.0156(2) Uani 1 1 d . . . . .
O1 O 1.0359(5) 0.04333(17) 0.2859(6) 0.0169(11) Uani 1 1 d . . . . .
O2 O 0.8227(6) 0.0000 0.2193(9) 0.0126(14) Uani 1 2 d S T P . .
O3 O 0.9203(5) 0.04320(16) 0.4906(6) 0.0168(11) Uani 1 1 d . U . . .
O4 O 1.0869(5) 0.10077(18) 0.5167(7) 0.0198(12) Uani 1 1 d . . . . .
H4 H 1.1433 0.1144 0.4779 0.024 Uiso 1 1 d R . . . .
O5 O 0.9469(7) 0.0000 0.0151(9) 0.0184(15) Uani 1 2 d S T P . .
H5 H 0.8990 0.0273 -0.0457 0.022 Uiso 0.5 1 d . . . . .
O6 O 0.7103(6) 0.0000 0.4306(9) 0.0196(16) Uani 1 2 d S T P . .
H6 H 0.6880 0.0238 0.4400 0.023 Uiso 0.5 1 d . . . . .
O7 O 0.2796(4) 0.12635(13) 0.3737(5) 0.0140(8) Uani 1 1 d . . . . .
O8 O 0.4095(4) 0.12006(14) 0.1838(5) 0.0140(9) Uani 1 1 d . . . . .
O9 O 0.4985(5) 0.16658(11) 0.4543(6) 0.0124(10) Uani 1 1 d . . . . .
O10 O 0.2916(4) 0.21350(13) 0.3805(5) 0.0139(9) Uani 1 1 d . . . . .
O11 O 0.4043(4) 0.20672(13) 0.1714(5) 0.0143(9) Uani 1 1 d . . . . .
O12 O 0.3663(5) 0.16591(11) 0.6454(6) 0.0166(10) Uani 1 1 d . . . . .
H12 H 0.3973 0.1870 0.7258 0.020 Uiso 1 1 d R . . . .
O13 O 0.2355(5) 0.06510(17) 0.1567(7) 0.0182(11) Uani 1 1 d . . . . .
H13 H 0.1768 0.0533 0.1956 0.022 Uiso 1 1 d R . . . .
O14 O 0.6197(5) 0.16567(12) 0.2531(7) 0.0167(10) Uani 1 1 d . . . . .
H14 H 0.6562 0.1419 0.2217 0.020 Uiso 1 1 d R . . . .
O15 O 0.2556(5) 0.27035(16) 0.1465(6) 0.0193(12) Uani 1 1 d . . . . .
H15 H 0.2017 0.2806 0.1960 0.023 Uiso 1 1 d R . . . .
O1W O 0.4307(5) 0.08930(16) 0.8690(6) 0.0223(11) Uani 1 1 d . . . . .
H1WA H 0.4262 0.1035 0.9595 0.033 Uiso 1 1 d R . . . .
H1WB H 0.4177 0.1139 0.8034 0.033 Uiso 1 1 d R . . . .
O2W O 0.8906(5) 0.07887(18) 0.7883(7) 0.0205(12) Uani 1 1 d . . . . .
H2WA H 0.9110 0.0663 0.7056 0.031 Uiso 1 1 d R . . . .
H2WB H 0.9255 0.0587 0.8711 0.031 Uiso 1 1 d R . . . .
O3W O 0.9673(5) 0.25754(16) 0.8950(6) 0.0228(11) Uani 1 1 d . . . . .
H3WA H 0.9356 0.2654 0.9742 0.034 Uiso 1 1 d R . . . .
H3WB H 1.0536 0.2608 0.9479 0.034 Uiso 1 1 d R . . . .
O4W O 0.7107(6) 0.09295(18) 0.0875(7) 0.0235(13) Uani 1 1 d . . . . .
H4WA H 0.7507 0.0675 0.1379 0.035 Uiso 1 1 d R . . . .
H4WB H 0.6348 0.0870 0.0043 0.035 Uiso 1 1 d R . . . .
O5W O 0.6062(6) 0.07434(18) 0.5769(7) 0.0263(13) Uani 1 1 d . . . . .
H5WA H 0.5887 0.1001 0.5171 0.039 Uiso 1 1 d R . . . .
H5WB H 0.6929 0.0739 0.6317 0.039 Uiso 1 1 d R . . . .
O6W O 0.6103(6) 0.25944(19) 0.5580(7) 0.0286(14) Uani 1 1 d . . . . .
H6WA H 0.6650 0.2692 0.5087 0.043 Uiso 1 1 d R . . . .
H6WB H 0.5864 0.2311 0.5221 0.043 Uiso 1 1 d R . . . .
N1 N 0.4571(10) 0.0000 1.1038(12) 0.019(2) Uani 1 2 d S T P . .
H1A H 0.3951 -0.0170 1.1354 0.023 Uiso 0.5 1 calc GR . . A -1
H1B H 0.4604 0.0307 1.1431 0.023 Uiso 0.5 1 calc GR . . A -1
H1C H 0.5418 -0.0137 1.1528 0.023 Uiso 0.5 1 calc GR . . A -1
N2 N 0.5921(9) 0.0000 0.8380(13) 0.0155(19) Uani 1 2 d S T P . .
H2A H 0.5983 -0.0212 0.7560 0.019 Uiso 0.5 1 calc GR . . B -1
H2B H 0.6516 -0.0086 0.9471 0.019 Uiso 0.5 1 calc GR . . B -1
H2C H 0.6137 0.0299 0.8112 0.019 Uiso 0.5 1 calc GR . . B -1
N3 N 0.3448(10) 0.0000 0.5702(12) 0.023(2) Uani 1 2 d S TU P . .
H3A H 0.3446 -0.0306 0.5314 0.027 Uiso 0.5 1 calc GR . . C -1
H3B H 0.4061 0.0178 0.5401 0.027 Uiso 0.5 1 calc GR . . C -1
H3C H 0.2591 0.0128 0.5194 0.027 Uiso 0.5 1 calc GR . . C -1
N4 N 0.2021(10) 0.0000 0.8277(14) 0.023(2) Uani 1 2 d S T P . .
H4A H 0.1723 -0.0307 0.8252 0.028 Uiso 0.5 1 calc GR . . D -1
H4B H 0.1475 0.0156 0.7286 0.028 Uiso 0.5 1 calc GR . . D -1
H4C H 0.1979 0.0151 0.9251 0.028 Uiso 0.5 1 calc GR . . D -1
N5 N 0.7356(7) 0.1720(2) 0.8180(10) 0.0216(15) Uani 1 1 d . . . . .
H5A H 0.6792 0.1694 0.7026 0.026 Uiso 1 1 calc GR . . . .
H5B H 0.7224 0.2009 0.8609 0.026 Uiso 1 1 calc GR . . . .
H5C H 0.7158 0.1482 0.8821 0.026 Uiso 1 1 calc GR . . . .
N6 N 0.9849(7) 0.1569(2) 1.1043(9) 0.0253(16) Uani 1 1 d . . . . .
H6A H 0.9725 0.1256 1.1271 0.030 Uiso 1 1 calc GR . . . .
H6B H 0.9299 0.1757 1.1424 0.030 Uiso 1 1 calc GR . . . .
H6C H 1.0745 0.1651 1.1621 0.030 Uiso 1 1 calc GR . . . .
N7 N 1.1304(7) 0.1629(2) 0.8423(10) 0.0200(16) Uani 1 1 d . . . . .
H7A H 1.1495 0.1899 0.7928 0.024 Uiso 1 1 calc GR . . . .
H7B H 1.1398 0.1368 0.7802 0.024 Uiso 1 1 calc GR . . . .
H7C H 1.1898 0.1604 0.9564 0.024 Uiso 1 1 calc GR . . . .
N8 N 0.8820(7) 0.1750(2) 0.5762(9) 0.0183(14) Uani 1 1 d . . . . .
H8A H 0.7887 0.1742 0.5232 0.022 Uiso 1 1 calc GR . . . .
H8B H 0.9195 0.1511 0.5319 0.022 Uiso 1 1 calc GR . . . .
H8C H 0.9139 0.2038 0.5547 0.022 Uiso 1 1 calc GR . . . .
B1 B 1.0142(8) 0.0624(3) 0.4284(10) 0.0124(16) Uani 1 1 d . . . . .
B2 B 0.9548(11) 0.0000 0.1939(16) 0.0112(17) Uani 1 2 d S T P . .
B3 B 0.8399(12) 0.0000 0.4039(16) 0.0112(17) Uani 1 2 d S T P . .
B4 B 0.3623(8) 0.1682(3) 0.4666(12) 0.0146(17) Uani 1 1 d . . . . .
B5 B 0.3091(7) 0.1042(2) 0.2414(9) 0.0148(14) Uani 1 1 d . . . . .
B6 B 0.4856(8) 0.1640(3) 0.2657(12) 0.0143(16) Uani 1 1 d . . . . .
B7 B 0.3198(7) 0.2299(3) 0.2378(9) 0.0159(15) 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
B B 0.0013 0.0007 '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'
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'
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
N1 Cu1 O1W 85.00(11) . .
N1 Cu1 N3 179.0(3) . .
N1 Cu1 N4 86.9(4) . .
N2 Cu1 O1W 84.65(11) . .
N2 Cu1 N1 94.9(4) . .
N2 Cu1 N3 84.1(4) . .
N2 Cu1 N4 178.2(4) . .
N3 Cu1 O1W 94.90(11) . .
N3 Cu1 N4 94.1(4) . .
N4 Cu1 O1W 95.52(11) . .
O2W Cu2 O3W 176.29(19) . .
N5 Cu2 O2W 86.7(2) . .
N5 Cu2 O3W 89.9(2) . .
N5 Cu2 N6 87.4(3) . .
N6 Cu2 O2W 90.4(2) . .
N6 Cu2 O3W 88.0(2) . .
N7 Cu2 O2W 94.9(2) . .
N7 Cu2 O3W 88.6(2) . .
N7 Cu2 N5 176.4(3) . .
N7 Cu2 N6 95.9(3) . .
N8 Cu2 O2W 89.4(2) . .
N8 Cu2 O3W 92.1(2) . .
N8 Cu2 N5 91.6(3) . .
N8 Cu2 N6 179.0(3) . .
N8 Cu2 N7 85.2(3) . .
B1 O1 B2 119.7(7) . .
B3 O2 B2 112.1(8) . .
B1 O3 B3 120.0(7) . .
B1 O4 H4 119.2 . .
B2 O5 H5 110.9 . .
B3 O6 H6 111.9 . .
B5 O7 B4 120.0(5) . .
B5 O8 B6 117.9(5) . .
B4 O9 B6 110.1(6) . .
B7 O10 B4 117.0(5) . .
B7 O11 B6 120.4(5) . .
B4 O12 H12 127.4 . .
B5 O13 H13 118.1 . .
B6 O14 H14 123.3 . .
B7 O15 H15 107.3 . .
Cu1 O1W H1WA 120.3 . .
Cu1 O1W H1WB 138.9 . .
H1WA O1W H1WB 96.6 . .
Cu2 O2W H2WA 116.6 . .
Cu2 O2W H2WB 121.4 . .
H2WA O2W H2WB 101.0 . .
Cu2 O3W H3WA 109.2 . .
Cu2 O3W H3WB 104.1 . .
H3WA O3W H3WB 102.8 . .
H4WA O4W H4WB 111.8 . .
H5WA O5W H5WB 106.3 . .
H6WA O6W H6WB 107.4 . .
Cu1 N1 H1A 109.5 . .
Cu1 N1 H1B 109.5 . .
Cu1 N1 H1C 109.5 . .
H1A N1 H1B 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
Cu1 N2 H2A 109.5 . .
Cu1 N2 H2B 109.5 . .
Cu1 N2 H2C 109.5 . .
H2A N2 H2B 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
Cu1 N3 H3A 109.5 . .
Cu1 N3 H3B 109.5 . .
Cu1 N3 H3C 109.5 . .
H3A N3 H3B 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
Cu1 N4 H4A 109.5 . .
Cu1 N4 H4B 109.5 . .
Cu1 N4 H4C 109.5 . .
H4A N4 H4B 109.5 . .
H4A N4 H4C 109.5 . .
H4B N4 H4C 109.5 . .
Cu2 N5 H5A 109.5 . .
Cu2 N5 H5B 109.5 . .
Cu2 N5 H5C 109.5 . .
H5A N5 H5B 109.5 . .
H5A N5 H5C 109.5 . .
H5B N5 H5C 109.5 . .
Cu2 N6 H6A 109.5 . .
Cu2 N6 H6B 109.5 . .
Cu2 N6 H6C 109.5 . .
H6A N6 H6B 109.5 . .
H6A N6 H6C 109.5 . .
H6B N6 H6C 109.5 . .
Cu2 N7 H7A 109.5 . .
Cu2 N7 H7B 109.5 . .
Cu2 N7 H7C 109.5 . .
H7A N7 H7B 109.5 . .
H7A N7 H7C 109.5 . .
H7B N7 H7C 109.5 . .
Cu2 N8 H8A 109.5 . .
Cu2 N8 H8B 109.5 . .
Cu2 N8 H8C 109.5 . .
H8A N8 H8B 109.5 . .
H8A N8 H8C 109.5 . .
H8B N8 H8C 109.5 . .
O3 B1 O1 121.5(6) . .
O4 B1 O1 121.5(6) . .
O4 B1 O3 117.0(6) . .
O1 B2 O1 106.6(8) 2 .
O2 B2 O1 108.5(6) . .
O2 B2 O1 108.5(6) . 2
O5 B2 O1 108.6(6) . 2
O5 B2 O1 108.6(6) . .
O5 B2 O2 115.7(9) . .
O2 B3 O3 109.1(6) . 2
O2 B3 O3 109.1(6) . .
O2 B3 O6 112.6(9) . .
O3 B3 O3 108.0(8) 2 .
O6 B3 O3 109.0(6) . .
O6 B3 O3 109.0(6) . 2
O7 B4 O10 109.2(6) . .
O9 B4 O7 109.9(6) . .
O9 B4 O10 108.7(5) . .
O12 B4 O7 106.0(5) . .
O12 B4 O9 113.2(6) . .
O12 B4 O10 109.7(6) . .
O7 B5 O13 120.8(6) . .
O8 B5 O7 122.6(6) . .
O8 B5 O13 116.6(6) . .
O8 B6 O9 109.6(5) . .
O8 B6 O11 108.5(6) . .
O9 B6 O11 108.0(5) . .
O14 B6 O8 111.7(6) . .
O14 B6 O9 110.1(6) . .
O14 B6 O11 108.8(5) . .
O10 B7 O15 121.0(6) . .
O11 B7 O10 123.1(6) . .
O11 B7 O15 115.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1W 2.516(5) .
Cu1 N1 2.023(9) .
Cu1 N2 2.006(9) .
Cu1 N3 2.028(9) .
Cu1 N4 2.029(10) .
Cu2 O2W 2.484(5) .
Cu2 O3W 2.596(5) .
Cu2 N5 2.030(7) .
Cu2 N6 2.052(7) .
Cu2 N7 2.027(7) .
Cu2 N8 1.999(7) .
O1 B1 1.363(9) .
O1 B2 1.509(8) .
O2 B2 1.464(13) .
O2 B3 1.441(14) .
O3 B1 1.361(9) .
O3 B3 1.491(8) .
O4 H4 0.8500 .
O4 B1 1.358(9) .
O5 H5 0.9460 .
O5 B2 1.422(14) .
O6 H6 0.7171 .
O6 B3 1.443(13) .
O7 B4 1.486(9) .
O7 B5 1.366(8) .
O8 B5 1.365(8) .
O8 B6 1.481(9) .
O9 B4 1.458(9) .
O9 B6 1.487(10) .
O10 B4 1.502(8) .
O10 B7 1.371(8) .
O11 B6 1.502(9) .
O11 B7 1.351(8) .
O12 H12 0.8499 .
O12 B4 1.436(10) .
O13 H13 0.8500 .
O13 B5 1.367(9) .
O14 H14 0.8499 .
O14 B6 1.438(9) .
O15 H15 0.8500 .
O15 B7 1.383(9) .
O1W H1WA 0.8499 .
O1W H1WB 0.8499 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O3W H3WA 0.8499 .
O3W H3WB 0.8501 .
O4W H4WA 0.8501 .
O4W H4WB 0.8499 .
O5W H5WA 0.8497 .
O5W H5WB 0.8500 .
O6W H6WA 0.8500 .
O6W H6WB 0.8502 .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N1 H1C 0.9100 .
N2 H2A 0.9100 .
N2 H2B 0.9100 .
N2 H2C 0.9100 .
N3 H3A 0.9100 .
N3 H3B 0.9100 .
N3 H3C 0.9100 .
N4 H4A 0.9100 .
N4 H4B 0.9100 .
N4 H4C 0.9100 .
N5 H5A 0.9100 .
N5 H5B 0.9100 .
N5 H5C 0.9100 .
N6 H6A 0.9100 .
N6 H6B 0.9100 .
N6 H6C 0.9100 .
N7 H7A 0.9100 .
N7 H7B 0.9100 .
N7 H7C 0.9100 .
N8 H8A 0.9100 .
N8 H8B 0.9100 .
N8 H8C 0.9100 .
B2 O1 1.509(8) 2
B3 O3 1.491(8) 2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.46(2)
2 0.54(2)
