#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:54:59 +0300 (Sun, 05 May 2024) $
#$Revision: 291579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/12/1571220.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_1571220
loop_
_publ_author_name
'Wang, Lingyao'
'Wu, Shuangshuang'
'Hu, Jianbo'
'Jiang, Yunjia'
'Li, Jiahao'
'Hu, Yongqi'
'Han, Yan'
'Ben, Teng'
'Chen, Banglin'
'Zhang, Yuanbin'
_publ_section_title
;
 A novel hydrophobic carborane-hybrid microporous material for reversed
 C₂H₆ adsorption and efficient
 C₂H₄/C₂H₆ separation under
 humid conditions.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              5653
_journal_page_last               5659
_journal_paper_doi               10.1039/d4sc00424h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C7 H16 B10 Cu N O4, 0.5(C2 H2)'
_chemical_formula_sum            'C8 H17 B10 Cu N O4'
_chemical_formula_weight         362.86
_space_group_crystal_system      tetragonal
_space_group_IT_number           115
_space_group_name_Hall           'P -4 -2'
_space_group_name_H-M_alt        'P -4 m 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-06-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-10 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0892(15)
_cell_length_b                   11.0892(15)
_cell_length_c                   9.5810(14)
_cell_measurement_reflns_used    2841
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.60
_cell_volume                     1178.2(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6562
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.598
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1500
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0884P)²+8.4534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2396
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1143
_reflns_number_total             1500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00424h2.cif
_cod_data_source_block           20230602wss_cu_dabco_pcbcooh2_
_cod_depositor_comments
'Adding full bibliography for 1571218--1571221.cif.'
_cod_original_cell_volume        1178.2(4)
_cod_database_code               1571220
_shelx_shelxl_version_number     2018/3
_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   0.938
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.43(12)
 0.57(12)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
3. Restrained distances
 C4-C4_$8
 1.2 with sigma of 0.01
 C2-C2_$7
 1.2 with sigma of 0.01
 C6-C6_$7
 1.2 with sigma of 0.01
 C1_$4-C1_$2 \\sim C5_$4-C3
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C006 \\sim B1 \\sim B2 \\sim B3B \\sim B4 \\sim B3A \\sim C005 \\sim O1: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim N004 \\sim C5 \\sim C3 \\sim C2: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C3(0.1875) H3A(0.1875) H3B(0.1875) C5(0.1875) H5A(0.1875)
 H5B(0.1875) C1(0.375) H1A(0.375) H1B(0.375) B1(0.5) H1(0.5) B2(0.5) H2(0.5)
 B3B(0.5) H3BA(0.5) B4(0.5) H4(0.5) B3A(0.5) H3AA(0.5) C2(0.0625) H2A(0.0625)
 C6(0.0625) H6(0.0625) C4(0.125) H4A(0.125)
6.a Riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C1(H1A,H1B), B1(H1), B2(H2), B3B(H3BA), B4(H4),
 B3A(H3AA), C2(H2A), C4(H4A)
6.b :
 C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'y, x, -z'
'-y, -x, -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
Cu01 Cu 0.500000 0.500000 0.36054(12) 0.0222(3) Uani 1 4 d S T P A .
O2 O 0.500000 0.6751(7) 0.3823(7) 0.047(3) Uani 1 2 d S T P . .
O1 O 0.500000 0.6725(8) 0.6140(7) 0.039(2) Uani 1 2 d S TU P . .
N004 N 0.500000 0.500000 0.1361(8) 0.0233(18) Uani 1 4 d S TU P . .
C005 C 0.500000 0.7243(7) 0.497(2) 0.0254(16) Uani 1 2 d S TU P B .
C006 C 0.500000 0.8611(7) 0.503(2) 0.0284(15) Uani 1 2 d S TU P . .
C3 C 0.500000 0.615(2) 0.0693(17) 0.030(4) Uani 0.375 2 d DS TU P A 1
H3A H 0.427110 0.659532 0.100194 0.036 Uiso 0.1875 1 d R U P A 1
H3B H 0.572890 0.659532 0.100194 0.036 Uiso 0.1875 1 d R U P A 1
C5 C 0.636(3) 0.500000 0.1096(18) 0.036(4) Uani 0.375 2 d S TU P A 1
H5A H 0.675352 0.572890 0.147839 0.043 Uiso 0.1875 1 d R U P A 1
H5B H 0.675352 0.427110 0.147839 0.043 Uiso 0.1875 1 d R U P A 1
C1 C 0.5681(15) 0.6024(14) 0.0854(9) 0.024(3) Uani 0.375 1 d . U P A 3
H1A H 0.640249 0.618543 0.143523 0.028 Uiso 0.375 1 d R U P A 3
H1B H 0.515859 0.674823 0.085353 0.028 Uiso 0.375 1 d R U P A 3
B1 B 0.5603(19) 0.9339(11) 0.3627(19) 0.032(3) Uani 0.5 1 d . U P B 4
H1 H 0.605542 0.888669 0.289162 0.038 Uiso 0.5 1 d R U P B 4
B2 B 0.4682(14) 0.9354(15) 0.6549(16) 0.032(3) Uani 0.5 1 d . U P B 1
H2 H 0.453823 0.888304 0.742288 0.038 Uiso 0.5 1 d R U P B 1
B3B B 0.3661(16) 0.9367(15) 0.5233(16) 0.034(2) Uani 0.5 1 d . U P B 1
H3BA H 0.288876 0.890711 0.531854 0.041 Uiso 0.5 1 d R U P B 1
B4 B 0.3783(18) 0.9352(17) 0.4244(19) 0.033(3) Uani 0.5 1 d . U P B 2
H4 H 0.312319 0.888611 0.378078 0.039 Uiso 0.5 1 d R U P B 2
B3A B 0.4035(17) 0.9265(17) 0.6063(18) 0.031(2) Uani 0.5 1 d . U P B 2
H3AA H 0.330805 0.868990 0.652744 0.037 Uiso 0.5 1 d R U P B 2
C2 C 0.0540(5) 1.000000 0.341(10) 0.052(10) Uani 0.125 2 d DS TU P C 1
H2A H 0.139649 1.000000 0.340603 0.062 Uiso 0.125 2 d R U P C 1
C6 C 0.000000 0.9460(5) 0.297(8) 0.034(9) Uani 0.125 2 d DS TU P D 2
H6 H 0.000000 0.860316 0.296768 0.041 Uiso 0.125 2 calc R U P D 2
C4 C 0.332(6) 0.9458(5) -0.004(12) 0.051(12) Uani 0.125 1 d D U P . .
H4A H 0.331707 0.860157 -0.003859 0.061 Uiso 0.125 1 d R U P . .
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'
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'
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
O2 Cu01 Cu01 83.9(2) 2_665 3_566 ?
O2 Cu01 Cu01 83.9(2) . 3_566 ?
O2 Cu01 O2 167.7(4) 2_665 . ?
O2 Cu01 N004 96.1(2) . . ?
O2 Cu01 N004 96.1(2) 2_665 . ?
O1 Cu01 Cu01 82.7(2) 4_656 3_566 ?
O1 Cu01 Cu01 82.7(2) 3_566 3_566 ?
O1 Cu01 O2 89.23(3) 4_656 2_665 ?
O1 Cu01 O2 89.23(3) 3_566 2_665 ?
O1 Cu01 O2 89.23(3) 4_656 . ?
O1 Cu01 O2 89.23(3) 3_566 . ?
O1 Cu01 O1 165.5(4) 3_566 4_656 ?
O1 Cu01 N004 97.3(2) 4_656 . ?
O1 Cu01 N004 97.3(2) 3_566 . ?
N004 Cu01 Cu01 180.0 . 3_566 ?
C005 O2 Cu01 122.6(7) . . ?
C005 O1 Cu01 124.3(7) . 3_566 ?
C3 N004 Cu01 116.6(8) 2_665 . ?
C3 N004 Cu01 116.6(8) 6_655 . ?
C3 N004 Cu01 116.6(8) . . ?
C3 N004 Cu01 116.6(8) 5_565 . ?
C3 N004 C3 126.9(16) 2_665 . ?
C3 N004 C3 126.9(16) 5_565 6_655 ?
C3 N004 C3 0.0(15) 5_565 2_665 ?
C3 N004 C3 126.9(16) 2_665 6_655 ?
C3 N004 C3 126.9(16) 5_565 . ?
C3 N004 C3 0.0(15) 6_655 . ?
C3 N004 C5 85.7(4) 5_565 . ?
C3 N004 C5 85.7(4) 2_665 2_665 ?
C3 N004 C5 85.7(4) . 2_665 ?
C3 N004 C5 85.7(4) 6_655 . ?
C3 N004 C5 85.7(4) 6_655 2_665 ?
C3 N004 C5 85.7(4) . . ?
C3 N004 C5 85.7(4) 5_565 2_665 ?
C3 N004 C5 85.7(4) 2_665 . ?
C3 N004 C1 123.5(9) . 5_565 ?
C3 N004 C1 123.5(9) 6_655 5_565 ?
C3 N004 C1 123.5(9) 6_655 2_665 ?
C3 N004 C1 123.5(9) 2_665 6_655 ?
C3 N004 C1 31.6(6) 2_665 2_665 ?
C3 N004 C1 31.6(6) 6_655 6_655 ?
C3 N004 C1 31.6(6) 2_665 5_565 ?
C3 N004 C1 31.6(6) 5_565 5_565 ?
C3 N004 C1 123.5(9) 5_565 6_655 ?
C3 N004 C1 31.6(6) 5_565 2_665 ?
C3 N004 C1 31.6(6) . 6_655 ?
C3 N004 C1 123.5(9) . 2_665 ?
C5 N004 Cu01 99.6(7) 2_665 . ?
C5 N004 Cu01 99.6(7) . . ?
C5 N004 C5 160.9(15) . 2_665 ?
C1 N004 Cu01 109.6(5) 2_665 . ?
C1 N004 Cu01 109.6(5) 6_655 . ?
C1 N004 Cu01 109.6(5) 5_565 . ?
C1 N004 Cu01 109.6(5) . . ?
C1 N004 C1 140.8(10) 5_565 6_655 ?
C1 N004 C1 140.8(10) . 2_665 ?
C1 N004 C1 62.9(13) 5_565 2_665 ?
C1 N004 C1 62.9(13) . 6_655 ?
C1 N004 C1 103.3(12) 6_655 2_665 ?
O2 C005 O1 126.5(8) . . ?
O2 C005 C006 118.8(15) . . ?
O1 C005 C006 114.7(15) . . ?
C005 C006 B1 116.2(13) . 6_655 ?
C005 C006 B1 116.2(13) . . ?
C005 C006 B2 121.1(15) . 6_655 ?
C005 C006 B2 121.1(15) . . ?
C005 C006 B3B 119.5(6) . 6_655 ?
C005 C006 B3B 119.5(6) . . ?
C005 C006 B4 116.8(10) . . ?
C005 C006 B4 116.9(10) . 6_655 ?
C005 C006 B3A 118.0(12) . 6_655 ?
C005 C006 B3A 118.0(12) . . ?
B1 C006 B1 46.2(15) 6_655 . ?
B2 C006 B2 23.8(11) 6_655 . ?
B2 C006 B3B 59.4(8) 6_655 6_655 ?
B2 C006 B3B 59.4(8) . . ?
B2 C006 B3B 81.2(10) . 6_655 ?
B2 C006 B3B 81.2(10) 6_655 . ?
B2 C006 B4 88.9(9) 6_655 6_655 ?
B2 C006 B4 107.4(10) . 6_655 ?
B3B C006 B3B 119.8(12) . 6_655 ?
B3B C006 B4 119.0(10) . 6_655 ?
B3B C006 B4 32.0(8) 6_655 6_655 ?
B3A C006 B4 124.0(10) 6_655 . ?
B3A C006 B4 63.0(9) . . ?
B3A C006 B3A 82.3(15) 6_655 . ?
N004 C3 H3A 108.0 . . ?
N004 C3 H3B 108.0 . . ?
N004 C3 C5 49.1(9) . 2_665 ?
N004 C3 C5 124.1(19) . 4_655 ?
N004 C3 H1B 138(2) . 6_655 ?
C3 C3 N004 0(10) 6_655 . ?
C3 C3 H3A 0.0 6_655 . ?
C3 C3 H3B 0.0 6_655 . ?
C3 C3 C5 0(10) 6_655 4_655 ?
C3 C3 C5 0(10) 6_655 2_665 ?
C3 C3 H1B 0(10) 6_655 6_655 ?
H3A C3 H3B 109.4 . . ?
H3A C3 H1B 42.5 . 6_655 ?
H3B C3 H1B 71.0 . 6_655 ?
C5 C3 H3A 69.3 2_665 . ?
C5 C3 H3A 103.4 4_655 . ?
C5 C3 H3B 150.2 2_665 . ?
C5 C3 H3B 103.4 4_655 . ?
C5 C3 C5 105.8(10) 4_655 2_665 ?
C5 C3 H1B 111.7(15) 2_665 6_655 ?
C5 C3 H1B 95(2) 4_655 6_655 ?
N004 C5 C3 92.1(17) . 3_565 ?
N004 C5 H5A 112.1 . . ?
N004 C5 H5B 112.1 . . ?
C3 C5 H5A 115.1 3_565 . ?
C3 C5 H5B 115.1 3_565 . ?
H5A C5 H5B 109.4 . . ?
N004 C1 H3A 137.1(17) . 6_655 ?
N004 C1 H5B 96.8(11) . 5_565 ?
N004 C1 C1 105.1(6) . 7 ?
N004 C1 H1A 112.0 . . ?
N004 C1 H1B 96.7(15) . 6_655 ?
N004 C1 H1B 109.3 . . ?
H3A C1 H5B 93.9 6_655 5_565 ?
C1 C1 H1A 113.3 7 . ?
C1 C1 H1B 107.9 7 . ?
H1A C1 H1B 109.1 . . ?
C006 B1 H1 121.0 . . ?
B1 B1 C006 66.9(7) 6_655 . ?
B1 B1 C006 118.3(6) 5_575 . ?
B1 B1 H1 120.1 6_655 . ?
B1 B1 H1 120.1 5_575 . ?
C006 B2 H2 119.6 . . ?
B2 B2 C006 118.9(7) 5_575 . ?
B2 B2 H2 121.5 5_575 . ?
B2 B2 B3B 89.5(8) 5_575 . ?
B3B B2 C006 60.6(8) . . ?
B3B B2 H2 121.4 . . ?
C006 B3B H3BA 120.1 . . ?
B2 B3B C006 60.1(10) . . ?
B2 B3B H3BA 120.4 . . ?
B3B B3B C006 119.3(6) 5_575 . ?
B3B B3B B2 90.5(8) 5_575 . ?
B3B B3B H3BA 120.6 5_575 . ?
C006 B4 H4 120.8 . . ?
C006 B4 B3A 55.1(11) . . ?
B4 B4 C006 118.0(7) 5_575 . ?
B4 B4 H4 121.1 5_575 . ?
B4 B4 B3A 93.1(9) 5_575 . ?
B3A B4 H4 121.6 . . ?
C006 B3A B4 61.9(11) . . ?
C006 B3A B3A 116.5(8) . 5_575 ?
C006 B3A H3AA 117.4 . . ?
B4 B3A H3AA 108.0 . . ?
B3A B3A B4 86.9(9) 5_575 . ?
B3A B3A H3AA 124.7 5_575 . ?
C2 C2 H2A 180.0 2_575 . ?
C6 C6 H6 180.0 2_575 . ?
C4 C4 H4A 180.0 5_575 . ?
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
Cu01 Cu01 2.672(2) 3_566 ?
Cu01 O2 1.953(8) 2_665 ?
Cu01 O2 1.953(8) . ?
Cu01 O1 1.928(8) 3_566 ?
Cu01 O1 1.928(8) 4_656 ?
Cu01 N004 2.150(8) . ?
O2 C005 1.225(19) . ?
O1 C005 1.262(18) . ?
N004 C3 1.43(2) 6_655 ?
N004 C3 1.43(2) . ?
N004 C3 1.43(2) 2_665 ?
N004 C3 1.43(2) 5_565 ?
N004 C5 1.53(3) 2_665 ?
N004 C5 1.53(3) . ?
N004 C1 1.448(15) . ?
N004 C1 1.448(15) 5_565 ?
N004 C1 1.448(15) 2_665 ?
N004 C1 1.448(15) 6_655 ?
C005 C006 1.518(11) . ?
C006 B1 1.71(2) . ?
C006 B1 1.71(2) 6_655 ?
C006 B2 1.71(2) . ?
C006 B2 1.71(2) 6_655 ?
C006 B3B 1.716(18) 6_655 ?
C006 B3B 1.716(18) . ?
C006 B4 1.75(2) . ?
C006 B4 1.75(2) 6_655 ?
C006 B3A 1.63(2) . ?
C006 B3A 1.63(2) 6_655 ?
C3 C3 0.00(6) 6_655 ?
C3 H3A 0.9901 . ?
C3 H3B 0.9901 . ?
C3 C5 2.01(3) 2_665 ?
C3 C5 1.73(2) 4_655 ?
C3 H1B 0.70(3) 6_655 ?
C5 H5A 0.9901 . ?
C5 H5B 0.9901 . ?
C1 C1 1.723(19) 7 ?
C1 H1A 0.9905 . ?
C1 H1B 0.9901 . ?
C1 H1B 1.23(2) 6_655 ?
B1 B1 1.34(4) 6_655 ?
B1 B1 1.47(3) 5_575 ?
B1 H1 0.9999 . ?
B2 B2 1.43(3) 5_575 ?
B2 H2 0.9996 . ?
B2 B3B 1.69(2) . ?
B3B B3B 1.40(3) 5_575 ?
B3B H3BA 1.0002 . ?
B4 B4 1.44(4) 5_575 ?
B4 H4 0.9998 . ?
B4 B3A 1.77(2) . ?
B3A B3A 1.63(4) 5_575 ?
B3A H3AA 1.1198 . ?
C2 C2 1.197(10) 2_575 ?
C2 H2A 0.9500 . ?
C6 C6 1.198(10) 2_575 ?
C6 H6 0.9500 . ?
C4 C4 1.201(10) 5_575 ?
C4 H4A 0.9500 . ?
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
Cu01 O2 C005 O1 0.000(7) . . . . ?
Cu01 O2 C005 C006 180.000(5) . . . . ?
Cu01 O1 C005 O2 0.000(7) 3_566 . . . ?
Cu01 O1 C005 C006 180.000(5) 3_566 . . . ?
Cu01 N004 C3 C3 0(100) . . . 6_655 ?
Cu01 N004 C3 C5 -98.6(7) . . . 2_665 ?
Cu01 N004 C3 C5 180.000(4) . . . 4_655 ?
Cu01 N004 C5 C3 180.000(0) . . . 3_565 ?
Cu01 N004 C1 C1 161.5(10) . . . 7 ?
O2 C005 C006 B1 25.9(9) . . . 6_655 ?
O2 C005 C006 B1 -25.9(9) . . . . ?
O2 C005 C006 B2 166.1(7) . . . . ?
O2 C005 C006 B2 -166.1(7) . . . 6_655 ?
O2 C005 C006 B3B -96.1(15) . . . 6_655 ?
O2 C005 C006 B3B 96.1(15) . . . . ?
O2 C005 C006 B4 59.7(13) . . . . ?
O2 C005 C006 B4 -59.7(13) . . . 6_655 ?
O2 C005 C006 B3A -131.8(12) . . . 6_655 ?
O2 C005 C006 B3A 131.8(12) . . . . ?
O1 C005 C006 B1 154.1(9) . . . . ?
O1 C005 C006 B1 -154.1(9) . . . 6_655 ?
O1 C005 C006 B2 -13.9(7) . . . . ?
O1 C005 C006 B2 13.9(7) . . . 6_655 ?
O1 C005 C006 B3B -83.9(15) . . . . ?
O1 C005 C006 B3B 83.9(15) . . . 6_655 ?
O1 C005 C006 B4 120.3(13) . . . 6_655 ?
O1 C005 C006 B4 -120.3(13) . . . . ?
O1 C005 C006 B3A 48.2(12) . . . 6_655 ?
O1 C005 C006 B3A -48.2(12) . . . . ?
C005 C006 B1 B1 178.8(5) . . . 5_575 ?
C005 C006 B1 B1 102.1(9) . . . 6_655 ?
C005 C006 B2 B2 -179.4(3) . . . 5_575 ?
C005 C006 B2 B3B -108.1(8) . . . . ?
C005 C006 B3B B2 110.8(19) . . . . ?
C005 C006 B3B B3B -177.3(13) . . . 5_575 ?
C005 C006 B4 B4 -177.7(11) . . . 5_575 ?
C005 C006 B4 B3A 109.5(16) . . . . ?
C005 C006 B3A B4 -107.6(15) . . . . ?
C005 C006 B3A B3A -178.1(9) . . . 5_575 ?
C006 B2 B3B B3B -124.0(6) . . . 5_575 ?
C006 B4 B3A B3A 122.4(6) . . . 5_575 ?
C3 N004 C3 C3 0(3) 5_565 . . 6_655 ?
C3 N004 C3 C3 0(3) 2_665 . . 6_655 ?
C3 N004 C3 C5 0.000(6) 2_665 . . 4_655 ?
C3 N004 C3 C5 81.4(7) 2_665 . . 2_665 ?
C3 N004 C3 C5 81.4(7) 5_565 . . 2_665 ?
C3 N004 C3 C5 0(23) 6_655 . . 2_665 ?
C3 N004 C3 C5 0.000(6) 5_565 . . 4_655 ?
C3 N004 C3 C5 0(100) 6_655 . . 4_655 ?
C3 N004 C5 C3 -63.8(8) 6_655 . . 3_565 ?
C3 N004 C5 C3 63.8(8) 2_665 . . 3_565 ?
C3 N004 C5 C3 63.8(8) 5_565 . . 3_565 ?
C3 N004 C5 C3 -63.8(8) . . . 3_565 ?
C5 N004 C3 C3 0(3) 2_665 . . 6_655 ?
C5 N004 C3 C3 0(3) . . . 6_655 ?
C5 N004 C3 C5 162.9(13) . . . 2_665 ?
C5 N004 C3 C5 81.4(7) . . . 4_655 ?
C5 N004 C3 C5 -81.4(7) 2_665 . . 4_655 ?
C5 N004 C5 C3 0.000(5) 2_665 . . 3_565 ?
C1 N004 C1 C1 -18.5(10) 2_665 . . 7 ?
C1 N004 C1 C1 -95.9(13) 6_655 . . 7 ?
C1 N004 C1 C1 44.8(17) 5_565 . . 7 ?
B1 C006 B1 B1 76.8(6) 6_655 . . 5_575 ?
B2 C006 B2 B2 83.3(4) 6_655 . . 5_575 ?
B2 C006 B2 B3B 154.5(8) 6_655 . . . ?
B2 C006 B3B B2 -10.1(6) 6_655 . . . ?
B2 C006 B3B B3B 71.9(9) . . . 5_575 ?
B2 C006 B3B B3B 61.8(10) 6_655 . . 5_575 ?
B2 B2 B3B C006 124.0(6) 5_575 . . . ?
B2 B2 B3B B3B -0.002(6) 5_575 . . 5_575 ?
B3B C006 B2 B2 -71.2(8) . . . 5_575 ?
B3B C006 B2 B2 61.4(8) 6_655 . . 5_575 ?
B3B C006 B2 B3B 132.6(14) 6_655 . . . ?
B3B C006 B3B B2 -57.0(17) 6_655 . . . ?
B3B C006 B3B B3B 15(2) 6_655 . . 5_575 ?
B4 C006 B4 B4 -50.0(14) 6_655 . . 5_575 ?
B4 C006 B4 B3A -122.8(12) 6_655 . . . ?
B4 C006 B3A B4 84.8(18) 6_655 . . . ?
B4 C006 B3A B3A -70.4(9) . . . 5_575 ?
B4 C006 B3A B3A 14.4(17) 6_655 . . 5_575 ?
B4 B4 B3A C006 -122.4(6) 5_575 . . . ?
B4 B4 B3A B3A -0.002(9) 5_575 . . 5_575 ?
B3A C006 B4 B4 14.6(18) 6_655 . . 5_575 ?
B3A C006 B4 B4 72.8(10) . . . 5_575 ?
B3A C006 B4 B3A -58.2(17) 6_655 . . . ?
B3A C006 B3A B4 134.7(10) 6_655 . . . ?
B3A C006 B3A B3A 64.2(10) 6_655 . . 5_575 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.43(12)
2 0.57(12)
