#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:54:59 +0300 (Sun, 05 May 2024) $
#$Revision: 291579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/12/1571221.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_1571221
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'
_chemical_formula_sum            'C7 H16 B10 Cu N O4'
_chemical_formula_weight         349.85
_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   difmap
_audit_creation_date             2023-08-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-14 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                   11.1131(11)
_cell_length_b                   11.1131(11)
_cell_length_c                   9.6111(12)
_cell_measurement_reflns_used    2138
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      24.594
_cell_measurement_theta_min      2.59
_cell_volume                     1187.0(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0838
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       -12
_diffrn_reflns_number            10719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.119
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0862 before and 0.0732 after correction.
The Ratio of minimum to maximum transmission is 0.8405.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0539
_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+0.4354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                1292
_reflns_number_total             1521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00424h2.cif
_cod_data_source_block           20230601wss_znu-10-active(1)
_cod_depositor_comments
'Adding full bibliography for 1571218--1571221.cif.'
_cod_original_cell_volume        1187.0(3)
_cod_database_code               1571221
_shelx_shelxl_version_number     2019/3
_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   0.973
_shelx_estimated_absorpt_t_min   0.881
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(8)
 0.49(8)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
H5 \\sim H1 \\sim B1 \\sim B5 \\sim C4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C4 \\sim B3 \\sim B4 \\sim B5 \\sim B2 \\sim B1: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C6 \\sim N1 \\sim C3 \\sim C2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: B1(0.5) H1(0.5) C2(0.125) H2B(0.125) H2A(0.125) C1(0.125)
 H1A(0.125) H1B(0.125) B5(0.5) H5(0.5) C3(0.25) H3A(0.25) H3B(0.25) B3(0.5)
 H3(0.5) B2(0.5) H2(0.5) B4(0.5) H4(0.5) C6(0.25) H6A(0.25) H6B(0.25)
5.a Riding coordinates:
 B1(H1), C2(H2B,H2A), C1(H1A,H1B), B5(H5), C3(H3A,H3B), B3(H3), B2(H2), B4(H4),
  C6(H6A,H6B)
;
_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
Cu1 Cu 0.500000 0.500000 0.35987(11) 0.0233(4) Uani 1 4 d S T P B .
O1 O 0.6744(8) 0.500000 0.6188(14) 0.049(3) Uani 1 2 d S T P . .
N1 N 0.500000 0.500000 0.1319(8) 0.0308(17) Uani 1 4 d S TU P . .
O2 O 0.6762(8) 0.500000 0.3868(10) 0.049(3) Uani 1 2 d S T P . .
C5 C 0.7225(7) 0.500000 0.5094(17) 0.034(2) Uani 1 2 d S T P A .
C4 C 0.8615(6) 0.500000 0.4990(18) 0.0377(15) Uani 1 2 d S TU P . .
B1 B 0.9298(15) 0.4629(19) 0.653(3) 0.042(4) Uani 0.5 1 d . U P A 4
H1 H 0.884554 0.417665 0.726412 0.051 Uiso 0.5 1 d R U P A 4
C2 C 0.500000 0.631(5) 0.089(6) 0.034(5) Uani 0.25 2 d S TU P B 1
H2B H 0.427270 0.672315 0.123559 0.041 Uiso 0.125 1 d R U P B 1
H2A H 0.572730 0.672315 0.123559 0.041 Uiso 0.125 1 d R U P B 1
C1 C 0.612(5) 0.500000 0.073(5) 0.036(4) Uani 0.25 2 d S TU P B 1
H1A H 0.654326 0.572730 0.105929 0.043 Uiso 0.125 1 d R U P B 1
H1B H 0.654326 0.427270 0.105929 0.043 Uiso 0.125 1 d R U P B 1
B5 B 0.943(2) 0.543(2) 0.353(3) 0.058(3) Uani 0.5 1 d . U P A 1
H5 H 0.895555 0.556981 0.265568 0.070 Uiso 0.5 1 d R U P A 1
C3 C 0.606(3) 0.579(3) 0.078(3) 0.034(4) Uani 0.25 1 d . U P B 2
H3A H 0.675647 0.524554 0.073076 0.040 Uiso 0.25 1 d R U P B 2
H3B H 0.625708 0.649055 0.138105 0.040 Uiso 0.25 1 d R U P B 2
B3 B 0.939(2) 0.632(2) 0.474(2) 0.045(3) Uani 0.5 1 d . U P A 1
H3 H 0.893183 0.709365 0.465694 0.054 Uiso 0.5 1 d R U P A 1
B2 B 0.9312(17) 0.5949(16) 0.616(2) 0.038(3) Uani 0.5 1 d . U P A 2
H2 H 0.884567 0.660935 0.662402 0.045 Uiso 0.5 1 d R U P A 2
B4 B 0.930(3) 0.619(3) 0.420(2) 0.046(4) Uani 0.5 1 d . U P A 2
H4 H 0.872894 0.691735 0.373944 0.055 Uiso 0.5 1 d R U P A 2
C6 C 0.551(3) 0.390(3) 0.081(4) 0.032(5) Uani 0.25 1 d . U P B 3
H6A H 0.621234 0.370343 0.141039 0.038 Uiso 0.25 1 d R U P B 3
H6B H 0.500324 0.319453 0.076319 0.038 Uiso 0.5 2 d R U P B 3
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
O1 Cu1 Cu1 84.0(4) 3_566 3_566 ?
O1 Cu1 Cu1 84.0(4) 4_656 3_566 ?
O1 Cu1 O1 168.0(8) 4_656 3_566 ?
O1 Cu1 N1 96.0(4) 3_566 . ?
O1 Cu1 N1 96.0(4) 4_656 . ?
O1 Cu1 O2 89.21(4) 3_566 2_665 ?
O1 Cu1 O2 89.21(4) 3_566 . ?
O1 Cu1 O2 89.21(4) 4_656 . ?
O1 Cu1 O2 89.21(4) 4_656 2_665 ?
N1 Cu1 Cu1 180.0 . 3_566 ?
O2 Cu1 Cu1 82.5(3) 2_665 3_566 ?
O2 Cu1 Cu1 82.5(3) . 3_566 ?
O2 Cu1 N1 97.5(3) . . ?
O2 Cu1 N1 97.5(3) 2_665 . ?
O2 Cu1 O2 164.9(5) 2_665 . ?
C5 O1 Cu1 122.9(9) . 3_566 ?
C2 N1 Cu1 106(2) . . ?
C2 N1 Cu1 106(2) 6_655 . ?
C2 N1 Cu1 106(2) 2_665 . ?
C2 N1 C2 148(4) 2_665 . ?
C2 N1 C2 0(4) 6_655 . ?
C2 N1 C2 148(4) 2_665 6_655 ?
C2 N1 C3 117.1(18) 2_665 6_655 ?
C2 N1 C3 117.1(18) 6_655 5_565 ?
C2 N1 C3 50.5(13) 2_665 2_665 ?
C2 N1 C3 50.5(13) 6_655 6_655 ?
C2 N1 C3 117.1(18) . 2_665 ?
C2 N1 C3 50.5(13) . 6_655 ?
C2 N1 C3 117.1(18) 6_655 2_665 ?
C2 N1 C3 50.5(13) 2_665 5_565 ?
C2 N1 C3 117.1(18) . 5_565 ?
C1 N1 Cu1 115(2) . . ?
C1 N1 Cu1 115(2) 2_665 . ?
C1 N1 Cu1 115(2) 5_565 . ?
C1 N1 C2 83.4(8) 2_665 6_655 ?
C1 N1 C2 83.4(8) 5_565 . ?
C1 N1 C2 83.4(8) 5_565 2_665 ?
C1 N1 C2 83.4(8) 5_565 6_655 ?
C1 N1 C2 83.4(8) . . ?
C1 N1 C2 83.4(8) . 6_655 ?
C1 N1 C2 83.4(8) 2_665 2_665 ?
C1 N1 C2 83.4(8) 2_665 . ?
C1 N1 C2 83.4(8) . 2_665 ?
C1 N1 C1 131(4) 2_665 5_565 ?
C1 N1 C1 131(4) 2_665 . ?
C1 N1 C1 0(4) 5_565 . ?
C1 N1 C3 34.6(13) 2_665 6_655 ?
C1 N1 C3 123.3(17) 5_565 2_665 ?
C1 N1 C3 123.3(17) 2_665 5_565 ?
C1 N1 C3 34.6(13) . 5_565 ?
C1 N1 C3 123.3(17) . 6_655 ?
C1 N1 C3 123.3(17) . 2_665 ?
C1 N1 C3 123.3(17) 5_565 6_655 ?
C1 N1 C3 34.6(13) 2_665 2_665 ?
C1 N1 C3 34.6(13) 5_565 5_565 ?
C1 N1 C6 102.7(19) 2_665 5_565 ?
C1 N1 C6 59.9(13) . 5_565 ?
C1 N1 C6 102.7(19) 5_565 2_665 ?
C1 N1 C6 59.9(13) 5_565 5_565 ?
C1 N1 C6 59.9(13) 2_665 2_665 ?
C1 N1 C6 102.7(19) 5_565 6_655 ?
C1 N1 C6 102.7(19) . 2_665 ?
C1 N1 C6 102.7(19) . 6_655 ?
C1 N1 C6 59.9(13) 2_665 6_655 ?
C3 N1 Cu1 109.3(12) 6_655 . ?
C3 N1 Cu1 109.3(12) . . ?
C3 N1 Cu1 109.3(12) 2_665 . ?
C3 N1 Cu1 109.3(12) 5_565 . ?
C3 N1 C3 69(3) 2_665 6_655 ?
C3 N1 C3 98(2) . 6_655 ?
C6 N1 Cu1 109.7(15) 5_565 . ?
C6 N1 Cu1 109.7(15) 6_655 . ?
C6 N1 Cu1 109.7(15) . . ?
C6 N1 Cu1 109.7(15) 2_665 . ?
C6 N1 C2 24.1(13) 6_655 2_665 ?
C6 N1 C2 24.1(13) . 2_665 ?
C6 N1 C2 136.7(19) 5_565 2_665 ?
C6 N1 C2 136.7(19) 2_665 2_665 ?
C6 N1 C3 94(2) 6_655 6_655 ?
C6 N1 C3 26.5(13) 2_665 6_655 ?
C6 N1 C3 132.2(13) . 6_655 ?
C6 N1 C3 73(2) 5_565 6_655 ?
C6 N1 C6 47(3) . 6_655 ?
C5 O2 Cu1 121.1(7) . . ?
O1 C5 O2 129.5(8) . . ?
O1 C5 C4 120.6(13) . . ?
O2 C5 C4 109.9(13) . . ?
C5 C4 B1 112.8(13) . 5_565 ?
C5 C4 B1 112.8(13) . . ?
C5 C4 B5 124.8(13) . . ?
C5 C4 B5 124.8(13) . 5_565 ?
C5 C4 B3 120.7(8) . . ?
C5 C4 B3 120.7(8) . 5_565 ?
C5 C4 B2 114.0(11) . 5_565 ?
C5 C4 B2 114.0(11) . . ?
C5 C4 B4 118.5(11) . 5_565 ?
C5 C4 B4 118.5(11) . . ?
B5 C4 B5 31.7(17) . 5_565 ?
B3 C4 B5 52.7(11) . . ?
B3 C4 B5 52.7(11) 5_565 5_565 ?
B3 C4 B5 81.9(13) . 5_565 ?
B3 C4 B5 81.9(13) 5_565 . ?
B3 C4 B3 117.2(17) . 5_565 ?
B3 C4 B2 112.7(11) . 5_565 ?
B3 C4 B2 48.9(9) 5_565 5_565 ?
B4 C4 B2 67.2(10) . . ?
B4 C4 B2 124.1(9) 5_565 . ?
C4 B1 B1 106.2(9) . 2_765 ?
C4 B1 H1 120.5 . . ?
B1 B1 C4 116.3(7) 6_755 . ?
B1 B1 C4 76.1(8) 5_565 . ?
B1 B1 H1 120.1 5_565 . ?
B1 B1 H1 132.7 2_765 . ?
B1 B1 H1 120.1 6_755 . ?
N1 C2 H2B 111.0 . . ?
N1 C2 H2A 111.0 . . ?
N1 C2 C1 45(2) . 2_665 ?
N1 C2 C1 98(4) . 4_655 ?
N1 C2 C1 45(2) . . ?
N1 C2 C1 45(2) . 5_565 ?
N1 C2 C1 46(2) . 3_565 ?
H2B C2 H2A 109.5 . . ?
C1 C2 H2B 125.1 3_565 . ?
C1 C2 H2B 155.7 5_565 . ?
C1 C2 H2B 113.4 4_655 . ?
C1 C2 H2B 81.6 2_665 . ?
C1 C2 H2B 155.7 . . ?
C1 C2 H2A 81.6 . . ?
C1 C2 H2A 155.7 2_665 . ?
C1 C2 H2A 113.4 4_655 . ?
C1 C2 H2A 125.1 3_565 . ?
C1 C2 H2A 81.6 5_565 . ?
C1 C2 C1 80(3) 4_655 5_565 ?
C1 C2 C1 52(3) 4_655 3_565 ?
C1 C2 C1 80(3) 4_655 2_665 ?
C1 C2 C1 81(4) 2_665 5_565 ?
C1 C2 C1 46(2) 2_665 3_565 ?
C1 C2 C1 0(3) . 5_565 ?
C1 C2 C1 46(2) . 3_565 ?
C1 C2 C1 46(2) 5_565 3_565 ?
C1 C2 C1 80(3) 4_655 . ?
C1 C2 C1 81(4) 2_665 . ?
N1 C1 C2 122(4) . 3_565 ?
N1 C1 C2 51(2) . 6_655 ?
N1 C1 C2 51(2) . . ?
N1 C1 C2 51(2) . 2_665 ?
N1 C1 H1A 107.5 . . ?
N1 C1 H1B 107.5 . . ?
C2 C1 C2 100(3) 3_565 . ?
C2 C1 C2 98(4) 2_665 . ?
C2 C1 C2 100(3) 3_565 2_665 ?
C2 C1 C2 100(3) 3_565 6_655 ?
C2 C1 C2 98(4) 2_665 6_655 ?
C2 C1 C2 0(3) 6_655 . ?
C2 C1 H1A 154.5 2_665 . ?
C2 C1 H1A 104.8 3_565 . ?
C2 C1 H1A 70.5 6_655 . ?
C2 C1 H1A 70.5 . . ?
C2 C1 H1B 104.8 3_565 . ?
C2 C1 H1B 70.5 2_665 . ?
C2 C1 H1B 154.5 . . ?
C2 C1 H1B 154.5 6_655 . ?
H1A C1 H1B 109.5 . . ?
C4 B5 H5 116.8 . . ?
C4 B5 B3 90.3(14) . 6_755 ?
B5 B5 C4 74.2(9) 5_565 . ?
B5 B5 C4 104.8(13) 2_765 . ?
B5 B5 C4 121.3(8) 6_755 . ?
B5 B5 B5 36.6(17) 6_755 2_765 ?
B5 B5 B5 53.4(17) 5_565 2_765 ?
B5 B5 B5 89.997(8) 5_565 6_755 ?
B5 B5 H5 120.9 2_765 . ?
B5 B5 H5 99.2 5_565 . ?
B5 B5 H5 121.4 6_755 . ?
B5 B5 B3 91.4(12) 6_755 . ?
B5 B5 B3 49.4(9) 6_755 6_755 ?
B5 B5 B3 130.5(13) 5_565 . ?
B5 B5 B3 119.5(10) 5_565 6_755 ?
B5 B5 B3 76.7(15) 2_765 6_755 ?
B3 B5 C4 63.2(15) . . ?
B3 B5 B5 114.0(16) . 2_765 ?
B3 B5 H5 138.1 6_755 . ?
B3 B5 H5 121.4 . . ?
B3 B5 B3 42.1(15) . 6_755 ?
N1 C3 H2B 98(3) . 6_655 ?
N1 C3 H1B 118(5) . 5_565 ?
N1 C3 C3 55.5(13) . 5_565 ?
N1 C3 C3 106.5(13) . 7 ?
N1 C3 H3A 105.2 . . ?
N1 C3 H3B 115.1 . . ?
H1B C3 H2B 102.8 5_565 6_655 ?
C3 C3 H1B 127(7) 7 5_565 ?
C3 C3 H1B 83(3) 5_565 5_565 ?
C3 C3 H3A 102.2 7 . ?
C3 C3 H3A 52.1 5_565 . ?
C3 C3 H3B 141.6 5_565 . ?
C3 C3 H3B 117.0 7 . ?
H3A C3 H1B 41.1 . 5_565 ?
H3A C3 H3B 109.5 . . ?
H3B C3 H1B 68.9 . 5_565 ?
C4 B3 B5 89.2(13) . 6_755 ?
C4 B3 H3 119.1 . . ?
B5 B3 C4 64.1(14) . . ?
B5 B3 B5 39.2(15) . 6_755 ?
B5 B3 H3 120.4 . . ?
B5 B3 H3 134.9 6_755 . ?
B3 B3 C4 120.1(8) 6_755 . ?
B3 B3 B5 49.4(9) 6_755 6_755 ?
B3 B3 B5 88.6(12) 6_755 . ?
B3 B3 H3 120.6 6_755 . ?
C4 B2 B2 52.3(7) . 5_565 ?
C4 B2 H2 120.3 . . ?
C4 B2 B4 55.9(13) . . ?
B2 B2 C4 116.7(7) 6_755 . ?
B2 B2 H2 137.0 5_565 . ?
B2 B2 H2 121.1 6_755 . ?
B2 B2 B4 90.3(12) 6_755 . ?
B4 B2 H2 109.5 . . ?
C4 B4 B2 56.9(11) . . ?
C4 B4 H4 118.6 . . ?
B2 B4 H4 119.9 . . ?
B4 B4 C4 116.7(10) 6_755 . ?
B4 B4 B2 89.7(12) 6_755 . ?
B4 B4 H4 124.7 6_755 . ?
N1 C6 H1A 91(3) . 5_565 ?
N1 C6 C6 97.3(16) . 8_665 ?
N1 C6 H6A 107.7 . . ?
N1 C6 H6B 118(4) . 6_655 ?
N1 C6 H6B 118.4 . . ?
H1A C6 H6B 145.4 5_565 6_655 ?
C6 C6 N1 66.6(14) 6_655 . ?
C6 C6 H6A 107.2 8_665 . ?
C6 C6 H6A 141.8 6_655 . ?
C6 C6 H6B 54.2 6_655 . ?
C6 C6 H6B 117(2) 8_665 6_655 ?
C6 C6 H6B 117.2 8_665 . ?
C6 C6 H6B 54(3) 6_655 6_655 ?
H6A C6 H6B 108.4 . 6_655 ?
H6A C6 H6B 108.1 . . ?
H6B C6 H6B 0.3 . 6_655 ?
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 Cu1 2.694(2) 3_566 ?
Cu1 O1 1.949(8) 3_566 ?
Cu1 O1 1.949(8) 4_656 ?
Cu1 N1 2.192(8) . ?
Cu1 O2 1.975(9) 2_665 ?
Cu1 O2 1.975(9) . ?
O1 C5 1.180(17) . ?
N1 C2 1.51(5) . ?
N1 C2 1.51(5) 6_655 ?
N1 C2 1.51(5) 2_665 ?
N1 C1 1.37(6) . ?
N1 C1 1.37(6) 5_565 ?
N1 C1 1.37(6) 2_665 ?
N1 C3 1.55(3) 2_665 ?
N1 C3 1.55(3) 5_565 ?
N1 C3 1.55(3) 6_655 ?
N1 C3 1.55(3) . ?
N1 C6 1.43(4) 2_665 ?
N1 C6 1.43(4) 6_655 ?
N1 C6 1.43(4) 5_565 ?
N1 C6 1.43(4) . ?
O2 C5 1.285(15) . ?
C5 C4 1.548(10) . ?
C4 B1 1.71(3) 5_565 ?
C4 B1 1.71(3) . ?
C4 B5 1.73(3) 5_565 ?
C4 B5 1.73(3) . ?
C4 B3 1.72(2) . ?
C4 B3 1.72(2) 5_565 ?
C4 B2 1.73(2) 5_565 ?
C4 B2 1.73(2) . ?
C4 B4 1.71(3) . ?
C4 B4 1.71(3) 5_565 ?
B1 B1 0.82(4) 5_565 ?
B1 B1 1.77(4) 2_765 ?
B1 B1 1.56(3) 6_755 ?
B1 H1 1.0025 . ?
C2 H2B 0.9899 . ?
C2 H2A 0.9899 . ?
C2 C1 1.92(4) 5_565 ?
C2 C1 3.11(6) 3_565 ?
C2 C1 1.57(5) 4_655 ?
C2 C1 1.92(4) 2_665 ?
C2 C1 1.92(4) . ?
C1 H1A 0.9899 . ?
C1 H1B 0.9899 . ?
B5 B5 1.59(5) 2_765 ?
B5 B5 0.95(5) 5_565 ?
B5 B5 1.28(5) 6_755 ?
B5 H5 1.0023 . ?
B5 B3 2.02(4) 6_755 ?
B5 B3 1.53(3) . ?
C3 C3 1.76(6) 5_565 ?
C3 C3 1.56(6) 7 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9898 . ?
B3 B3 1.35(5) 6_755 ?
B3 H3 1.0024 . ?
B2 B2 2.11(4) 5_565 ?
B2 B2 1.53(4) 6_755 ?
B2 H2 1.0022 . ?
B2 B4 1.90(3) . ?
B4 B4 1.55(6) 6_755 ?
B4 H4 1.1224 . ?
C6 C6 1.82(7) 8_665 ?
C6 C6 1.14(7) 6_655 ?
C6 H6A 0.9899 . ?
C6 H6B 0.97(4) 6_655 ?
C6 H6B 0.9680 . ?
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 O1 C5 O2 0.000(3) 3_566 . . . ?
Cu1 O1 C5 C4 180.000(2) 3_566 . . . ?
Cu1 N1 C2 C1 114(2) . . . 5_565 ?
Cu1 N1 C2 C1 -114(2) . . . 2_665 ?
Cu1 N1 C2 C1 180.000(9) . . . 3_565 ?
Cu1 N1 C2 C1 180.000(6) . . . 4_655 ?
Cu1 N1 C2 C1 114(2) . . . . ?
Cu1 N1 C1 C2 180.000(2) . . . 3_565 ?
Cu1 N1 C1 C2 -105(2) . . . . ?
Cu1 N1 C1 C2 -105(2) . . . 6_655 ?
Cu1 N1 C1 C2 105(2) . . . 2_665 ?
Cu1 N1 C3 C3 -164(3) . . . 7 ?
Cu1 N1 C3 C3 103.9(10) . . . 5_565 ?
Cu1 N1 C6 C6 98.9(8) . . . 6_655 ?
Cu1 N1 C6 C6 -151.2(19) . . . 8_665 ?
Cu1 O2 C5 O1 0.000(2) . . . . ?
Cu1 O2 C5 C4 180.000(1) . . . . ?
O1 C5 C4 B1 15.1(9) . . . . ?
O1 C5 C4 B1 -15.1(9) . . . 5_565 ?
O1 C5 C4 B5 160.6(12) . . . 5_565 ?
O1 C5 C4 B5 -160.6(12) . . . . ?
O1 C5 C4 B3 97.1(14) . . . 5_565 ?
O1 C5 C4 B3 -97.1(14) . . . . ?
O1 C5 C4 B2 -42.0(10) . . . . ?
O1 C5 C4 B2 42.0(10) . . . 5_565 ?
O1 C5 C4 B4 118.0(14) . . . 5_565 ?
O1 C5 C4 B4 -118.0(14) . . . . ?
O2 C5 C4 B1 164.9(9) . . . 5_565 ?
O2 C5 C4 B1 -164.9(9) . . . . ?
O2 C5 C4 B5 19.4(12) . . . . ?
O2 C5 C4 B5 -19.4(12) . . . 5_565 ?
O2 C5 C4 B3 -82.9(14) . . . 5_565 ?
O2 C5 C4 B3 82.9(14) . . . . ?
O2 C5 C4 B2 138.0(10) . . . . ?
O2 C5 C4 B2 -138.0(10) . . . 5_565 ?
O2 C5 C4 B4 -62.0(14) . . . 5_565 ?
O2 C5 C4 B4 62.0(14) . . . . ?
C5 C4 B1 B1 -151.0(11) . . . 2_765 ?
C5 C4 B1 B1 -96.0(6) . . . 5_565 ?
C5 C4 B1 B1 -178.9(3) . . . 6_755 ?
C5 C4 B5 B5 -101.4(9) . . . 5_565 ?
C5 C4 B5 B5 178.6(4) . . . 6_755 ?
C5 C4 B5 B5 -145.7(13) . . . 2_765 ?
C5 C4 B5 B3 104.5(12) . . . . ?
C5 C4 B5 B3 137.9(9) . . . 6_755 ?
C5 C4 B3 B5 -112.5(17) . . . . ?
C5 C4 B3 B5 -143.8(16) . . . 6_755 ?
C5 C4 B3 B3 175.8(11) . . . 6_755 ?
C5 C4 B2 B2 110.1(13) . . . 5_565 ?
C5 C4 B2 B2 177.2(7) . . . 6_755 ?
C5 C4 B2 B4 -112.3(15) . . . . ?
C5 C4 B4 B2 105.9(16) . . . . ?
C5 C4 B4 B4 176.3(10) . . . 6_755 ?
C4 B5 B3 B5 124.8(6) . . . 6_755 ?
C4 B5 B3 B3 124.8(6) . . . 6_755 ?
B1 C4 B1 B1 -55.0(15) 5_565 . . 2_765 ?
B1 C4 B1 B1 -83.0(5) 5_565 . . 6_755 ?
C2 N1 C2 C1 0(100) 6_655 . . 3_565 ?
C2 N1 C2 C1 0.000(7) 2_665 . . 3_565 ?
C2 N1 C2 C1 66(2) 2_665 . . 2_665 ?
C2 N1 C2 C1 0.000(15) 2_665 . . 4_655 ?
C2 N1 C2 C1 0(75) 6_655 . . 2_665 ?
C2 N1 C2 C1 -66(2) 2_665 . . . ?
C2 N1 C2 C1 0(100) 6_655 . . . ?
C2 N1 C2 C1 0(100) 6_655 . . 4_655 ?
C2 N1 C2 C1 -66(2) 2_665 . . 5_565 ?
C2 N1 C2 C1 0(100) 6_655 . . 5_565 ?
C2 N1 C1 C2 151(4) 2_665 . . 6_655 ?
C2 N1 C1 C2 0.000(4) 6_655 . . . ?
C2 N1 C1 C2 -151(4) . . . 2_665 ?
C2 N1 C1 C2 0.000(4) . . . 6_655 ?
C2 N1 C1 C2 -151(4) 6_655 . . 2_665 ?
C2 N1 C1 C2 -75(2) . . . 3_565 ?
C2 N1 C1 C2 -75(2) 6_655 . . 3_565 ?
C2 N1 C1 C2 75(2) 2_665 . . 3_565 ?
C2 N1 C1 C2 151(4) 2_665 . . . ?
C1 N1 C2 C1 -66(2) 2_665 . . 4_655 ?
C1 N1 C2 C1 66(2) . . . 3_565 ?
C1 N1 C2 C1 -66(2) 2_665 . . 3_565 ?
C1 N1 C2 C1 -132(4) 2_665 . . 5_565 ?
C1 N1 C2 C1 132(4) 5_565 . . 2_665 ?
C1 N1 C2 C1 0.000(5) . . . 5_565 ?
C1 N1 C2 C1 66(2) 5_565 . . 3_565 ?
C1 N1 C2 C1 66(2) 5_565 . . 4_655 ?
C1 N1 C2 C1 0.000(5) 5_565 . . . ?
C1 N1 C2 C1 66(2) . . . 4_655 ?
C1 N1 C2 C1 132(4) . . . 2_665 ?
C1 N1 C2 C1 -132(4) 2_665 . . . ?
C1 N1 C1 C2 -75(2) 2_665 . . 2_665 ?
C1 N1 C1 C2 0(100) 5_565 . . 3_565 ?
C1 N1 C1 C2 0(100) 5_565 . . . ?
C1 N1 C1 C2 0.000(5) 2_665 . . 3_565 ?
C1 N1 C1 C2 75(2) 2_665 . . . ?
C1 N1 C1 C2 75(2) 2_665 . . 6_655 ?
C1 N1 C1 C2 0(100) 5_565 . . 6_655 ?
C1 N1 C1 C2 0(100) 5_565 . . 2_665 ?
B5 C4 B5 B5 -44.3(18) 5_565 . . 2_765 ?
B5 C4 B5 B5 -80.1(7) 5_565 . . 6_755 ?
B5 C4 B5 B3 -120.7(9) 5_565 . . 6_755 ?
B5 C4 B5 B3 -154.1(11) 5_565 . . . ?
B5 C4 B3 B5 -17.9(12) 5_565 . . 6_755 ?
B5 C4 B3 B5 -31.3(12) . . . 6_755 ?
B5 C4 B3 B5 13.4(9) 5_565 . . . ?
B5 C4 B3 B3 -71.7(12) . . . 6_755 ?
B5 C4 B3 B3 -58.3(11) 5_565 . . 6_755 ?
B5 B5 B3 C4 -33.5(12) 5_565 . . . ?
B5 B5 B3 C4 -124.8(6) 6_755 . . . ?
B5 B5 B3 C4 -95(2) 2_765 . . . ?
B5 B5 B3 B5 29.7(19) 2_765 . . 6_755 ?
B5 B5 B3 B5 91.2(10) 5_565 . . 6_755 ?
B5 B5 B3 B3 0.002(2) 6_755 . . 6_755 ?
B5 B5 B3 B3 91.2(10) 5_565 . . 6_755 ?
B5 B5 B3 B3 29.7(19) 2_765 . . 6_755 ?
C3 N1 C3 C3 92(3) 5_565 . . 7 ?
C3 N1 C3 C3 -142(2) 6_655 . . 5_565 ?
C3 N1 C3 C3 -50(4) 6_655 . . 7 ?
C3 N1 C3 C3 -76.1(10) 2_665 . . 5_565 ?
C3 N1 C3 C3 16(3) 2_665 . . 7 ?
B3 C4 B5 B5 110(2) . . . 2_765 ?
B3 C4 B5 B5 154.1(11) . . . 5_565 ?
B3 C4 B5 B5 -23.8(19) 5_565 . . 2_765 ?
B3 C4 B5 B5 74.0(12) . . . 6_755 ?
B3 C4 B5 B5 20.6(8) 5_565 . . 5_565 ?
B3 C4 B5 B5 -59.5(10) 5_565 . . 6_755 ?
B3 C4 B5 B3 -133.5(19) 5_565 . . . ?
B3 C4 B5 B3 -100.2(13) 5_565 . . 6_755 ?
B3 C4 B5 B3 33.4(12) . . . 6_755 ?
B3 C4 B3 B5 54(2) 5_565 . . . ?
B3 C4 B3 B5 23(2) 5_565 . . 6_755 ?
B3 C4 B3 B3 -17.9(19) 5_565 . . 6_755 ?
B3 B5 B3 C4 -124.8(6) 6_755 . . . ?
B3 B5 B3 B5 -0.002(4) 6_755 . . 6_755 ?
B2 C4 B2 B2 67.2(9) 5_565 . . 6_755 ?
B2 C4 B2 B4 137.6(11) 5_565 . . . ?
B2 C4 B4 B2 -52.0(16) 5_565 . . . ?
B2 C4 B4 B4 18.5(17) 5_565 . . 6_755 ?
B2 C4 B4 B4 70.5(10) . . . 6_755 ?
B4 C4 B2 B2 -70.5(12) . . . 6_755 ?
B4 C4 B2 B2 -48.6(13) 5_565 . . 5_565 ?
B4 C4 B2 B2 18.5(17) 5_565 . . 6_755 ?
B4 C4 B2 B2 -137.6(11) . . . 5_565 ?
B4 C4 B2 B4 89(2) 5_565 . . . ?
B4 C4 B4 B2 -122.3(11) 5_565 . . . ?
B4 C4 B4 B4 -51.8(15) 5_565 . . 6_755 ?
C6 N1 C6 C6 -135(3) 5_565 . . 6_655 ?
C6 N1 C6 C6 -25(5) 5_565 . . 8_665 ?
C6 N1 C6 C6 28.8(19) 2_665 . . 8_665 ?
C6 N1 C6 C6 -81.1(8) 2_665 . . 6_655 ?
C6 N1 C6 C6 110(2) 6_655 . . 8_665 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(8)
2 0.49(8)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.726 -0.535 -0.931 543.3 173.0 '8 H2O'
