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#$Date: 2025-07-06 17:27:55 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300627 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/44/1574482.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_1574482
loop_
_publ_author_name
'Song, Bai-Qiao'
'Gao, Mei-Yan'
'Mercene van Wyk, Lisa'
'Deng, Cheng-Hua'
'Eaby, Alan C.'
'Wang, Shi-Qiang'
'Darwish, Shaza'
'Li, Dan'
'Qin, Shao-Jie'
'Peng, Yun-Lei'
'Yang, Qing-Yuan'
'Barbour, Leonard J.'
'Zaworotko, Michael J.'
_publ_section_title
;
 A new type of C2H2 binding site in a cis-bridging hexafluorosilicate
 ultramicroporous material that offers trace C2H2 capture
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              9010
_journal_page_last               9019
_journal_paper_doi               10.1039/D5SC00697J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C28 H28 Cu F6 N8 Si'
_chemical_formula_sum            'C28 H28 Cu F6 N8 Si'
_chemical_formula_weight         682.21
_chemical_name_common            C2H4@SIFSIX-bidmb-Cu_act_in-situ
_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
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-07 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.373(2)
_cell_angle_beta                 101.567(2)
_cell_angle_gamma                118.290(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7993(4)
_cell_length_b                   13.3073(5)
_cell_length_c                   13.4067(5)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.46
_cell_volume                     1752.90(13)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55897
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         1.742
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       Block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0443
_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)+(0.0535P)²+1.1868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6493
_reflns_number_total             8713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00697j2.cif
_cod_data_source_block           C2H4@SIFSIX-bidmb-Cu_act_in-situ
_cod_depositor_comments
'Adding full bibliography for 1574477--1574483.cif.'
_cod_original_cell_volume        1752.89(11)
_cod_database_code               1574482
_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_min   0.811
_shelx_estimated_absorpt_t_max   0.904
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 0.000000 0.500000 0.500000 0.02022(10) Uani 1 2 d S . P . .
Cu2 Cu 0.500000 0.500000 0.500000 0.02511(11) Uani 1 2 d S . P . .
Si1 Si 0.15047(7) 0.40516(7) 0.28350(6) 0.03158(16) Uani 1 1 d . . . . .
F2 F 0.28913(15) 0.44386(15) 0.37910(12) 0.0404(4) Uani 1 1 d . . . . .
F1 F 0.11331(16) 0.45769(15) 0.39261(13) 0.0415(4) Uani 1 1 d . . . . .
F4 F 0.01263(16) 0.36848(19) 0.19053(15) 0.0559(5) Uani 1 1 d . . . . .
N1 N 0.17341(17) 0.65842(17) 0.61470(15) 0.0249(4) Uani 1 1 d . . . . .
F3 F 0.07063(18) 0.25876(16) 0.27775(16) 0.0562(5) Uani 1 1 d . . . . .
F5 F 0.23162(18) 0.55359(18) 0.29468(17) 0.0591(5) Uani 1 1 d . . . . .
N7 N 0.4530(2) 0.52085(19) 0.63430(16) 0.0272(4) Uani 1 1 d . . . . .
N3 N 0.01553(19) 0.39289(17) 0.57236(17) 0.0271(4) Uani 1 1 d . . . . .
N5 N 0.5800(2) 0.68496(19) 0.53893(18) 0.0314(4) Uani 1 1 d . . . . .
F6 F 0.18704(19) 0.3523(2) 0.17569(14) 0.0688(6) Uani 1 1 d . . . . .
N6 N 0.5945(2) 0.8586(2) 0.5454(2) 0.0372(5) Uani 1 1 d . . . . .
N8 N 0.4414(2) 0.5102(2) 0.79141(17) 0.0344(5) Uani 1 1 d . . . . .
N2 N 0.3409(2) 0.8227(2) 0.76956(17) 0.0401(5) Uani 1 1 d . . . . .
N4 N 0.0042(2) 0.2226(2) 0.5695(2) 0.0384(5) Uani 1 1 d . . . . .
C8 C 0.0188(2) 0.2958(2) 0.5153(2) 0.0323(5) Uani 1 1 d . . . . .
H8 H 0.029717 0.279838 0.447027 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5130(3) 0.5257(3) 0.7292(2) 0.0339(6) Uani 1 1 d . . . . .
H22 H 0.593596 0.538158 0.750351 0.041 Uiso 1 1 calc R U . . .
C1 C 0.2203(2) 0.7162(2) 0.7267(2) 0.0306(5) Uani 1 1 d . . . . .
H1 H 0.176449 0.687476 0.770308 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5509(3) 0.9352(2) 0.5247(2) 0.0342(6) Uani 1 1 d . . . . .
C20 C 0.5430(3) 1.1168(2) 0.5823(2) 0.0378(6) Uani 1 1 d . . . . .
H20 H 0.571470 1.196526 0.637652 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2668(2) 0.7315(3) 0.5836(2) 0.0379(6) Uani 1 1 d . . . . .
H3 H 0.259788 0.713478 0.509103 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4731(3) 0.5044(3) 0.8984(2) 0.0346(6) Uani 1 1 d . . . . .
C15 C 0.5147(3) 0.7308(2) 0.5094(2) 0.0336(5) Uani 1 1 d . . . . .
H15 H 0.425091 0.681803 0.468880 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0007(3) 0.1079(2) 0.5313(3) 0.0409(6) Uani 1 1 d . . . . .
C19 C 0.5963(3) 1.0541(3) 0.6101(2) 0.0368(6) Uani 1 1 d . . . . .
C10 C -0.0080(3) 0.2778(3) 0.6668(3) 0.0432(7) Uani 1 1 d . . . . .
H10 H -0.018326 0.249052 0.721751 0.052 Uiso 1 1 calc R U . . .
C23 C 0.3311(3) 0.4972(3) 0.7331(2) 0.0394(6) Uani 1 1 d . . . . .
H23 H 0.264060 0.486111 0.755939 0.047 Uiso 1 1 calc R U . . .
C9 C -0.0022(3) 0.3821(2) 0.6673(2) 0.0348(6) Uani 1 1 d . . . . .
H9 H -0.009156 0.437502 0.722765 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4651(3) 0.5804(3) 0.9880(2) 0.0418(7) Uani 1 1 d . . . . .
H26 H 0.441393 0.634156 0.978581 0.050 Uiso 1 1 calc R U . . .
C24 C 0.3388(3) 0.5036(3) 0.6362(2) 0.0347(6) Uani 1 1 d . . . . .
H24 H 0.277016 0.497448 0.579792 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5079(3) 0.4227(3) 0.9075(2) 0.0413(6) Uani 1 1 d . . . . .
C4 C 0.4240(2) 0.9125(3) 0.8886(2) 0.0420(7) Uani 1 1 d . . . . .
C2 C 0.3699(3) 0.8334(3) 0.6789(2) 0.0508(8) Uani 1 1 d . . . . .
H2 H 0.446423 0.898626 0.682545 0.061 Uiso 1 1 calc R U . . .
C13 C -0.0811(3) -0.0990(3) 0.3926(3) 0.0491(8) Uani 1 1 d . . . . .
H13 H -0.135581 -0.167290 0.319495 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5429(3) 0.9321(3) 0.9369(2) 0.0472(7) Uani 1 1 d . . . . .
C17 C 0.7075(3) 0.7868(3) 0.5965(3) 0.0515(8) Uani 1 1 d . . . . .
H17 H 0.776292 0.782674 0.627695 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3813(3) 0.9773(3) 0.9485(2) 0.0482(7) Uani 1 1 d . . . . .
H6 H 0.300766 0.960343 0.912043 0.058 Uiso 1 1 calc R U . . .
C12 C -0.0837(3) 0.0094(3) 0.4215(3) 0.0496(8) Uani 1 1 d . . . . .
C16 C 0.7183(3) 0.8946(3) 0.6013(3) 0.0567(9) Uani 1 1 d . . . . .
H16 H 0.794311 0.976648 0.635650 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6951(3) 1.1193(3) 0.7317(3) 0.0586(9) Uani 1 1 d . . . . .
H21A H 0.781159 1.166072 0.734376 0.088 Uiso 1 1 calc R U . . .
H21B H 0.684546 1.055823 0.756529 0.088 Uiso 1 1 calc R U . . .
H21C H 0.682345 1.177454 0.781103 0.088 Uiso 1 1 calc R U . . .
C28 C 0.5154(4) 0.3333(4) 0.8121(3) 0.0708(11) Uani 1 1 d . . . . .
H28A H 0.597721 0.379951 0.808101 0.106 Uiso 1 1 calc R U . . .
H28B H 0.446738 0.299163 0.740606 0.106 Uiso 1 1 calc R U . . .
H28C H 0.506437 0.264216 0.827401 0.106 Uiso 1 1 calc R U . . .
C14 C -0.1773(4) 0.0117(3) 0.3349(4) 0.0870(15) Uani 1 1 d . . . . .
H14A H -0.237773 -0.072609 0.271839 0.130 Uiso 1 1 calc R U . . .
H14B H -0.129902 0.070462 0.307714 0.130 Uiso 1 1 calc R U . . .
H14C H -0.223706 0.038888 0.370274 0.130 Uiso 1 1 calc R U . . .
C7 C 0.5903(3) 0.8601(4) 0.8734(3) 0.0677(10) Uani 1 1 d . . . . .
H7A H 0.517285 0.779514 0.811353 0.102 Uiso 1 1 calc R U . . .
H7B H 0.638378 0.845076 0.924818 0.102 Uiso 1 1 calc R U . . .
H7C H 0.645482 0.909970 0.843842 0.102 Uiso 1 1 calc R 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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
N1 Cu1 N1 180.0 2_566 . ?
N1 Cu1 N3 93.15(8) 2_566 2_566 ?
N1 Cu1 N3 86.85(8) . 2_566 ?
N1 Cu1 N3 86.85(8) 2_566 . ?
N1 Cu1 N3 93.15(8) . . ?
N3 Cu1 N3 180.0 2_566 . ?
N1 Cu1 F1 93.87(7) 2_566 . ?
N1 Cu1 F1 86.13(7) . . ?
N3 Cu1 F1 90.63(7) 2_566 . ?
N3 Cu1 F1 89.37(7) . . ?
N1 Cu1 F1 86.13(7) 2_566 2_566 ?
N1 Cu1 F1 93.87(7) . 2_566 ?
N3 Cu1 F1 89.37(7) 2_566 2_566 ?
N3 Cu1 F1 90.63(7) . 2_566 ?
F1 Cu1 F1 180.0 . 2_566 ?
N7 Cu2 N7 180.00(12) 2_666 . ?
N7 Cu2 N5 88.57(8) 2_666 . ?
N7 Cu2 N5 91.43(8) . . ?
N7 Cu2 N5 91.42(8) 2_666 2_666 ?
N7 Cu2 N5 88.58(8) . 2_666 ?
N5 Cu2 N5 180.0 . 2_666 ?
N7 Cu2 F2 89.47(7) 2_666 . ?
N7 Cu2 F2 90.53(7) . . ?
N5 Cu2 F2 90.17(7) . . ?
N5 Cu2 F2 89.83(7) 2_666 . ?
F6 Si1 F5 90.85(12) . . ?
F6 Si1 F3 91.02(11) . . ?
F5 Si1 F3 177.80(10) . . ?
F6 Si1 F1 179.58(11) . . ?
F5 Si1 F1 89.54(9) . . ?
F3 Si1 F1 88.58(9) . . ?
F6 Si1 F4 90.57(9) . . ?
F5 Si1 F4 90.45(10) . . ?
F3 Si1 F4 90.69(10) . . ?
F1 Si1 F4 89.58(9) . . ?
F6 Si1 F2 90.42(9) . . ?
F5 Si1 F2 89.23(9) . . ?
F3 Si1 F2 89.60(9) . . ?
F1 Si1 F2 89.44(8) . . ?
F4 Si1 F2 178.96(10) . . ?
Si1 F2 Cu2 173.25(9) . . ?
Si1 F1 Cu1 162.69(9) . . ?
C1 N1 C3 106.86(19) . . ?
C1 N1 Cu1 130.52(17) . . ?
C3 N1 Cu1 122.56(15) . . ?
C22 N7 C24 106.80(19) . . ?
C22 N7 Cu2 124.95(16) . . ?
C24 N7 Cu2 126.74(16) . . ?
C8 N3 C9 106.8(2) . . ?
C8 N3 Cu1 120.22(17) . . ?
C9 N3 Cu1 131.59(16) . . ?
C15 N5 C17 106.2(2) . . ?
C15 N5 Cu2 124.35(18) . . ?
C17 N5 Cu2 129.47(17) . . ?
C15 N6 C16 106.5(2) . . ?
C15 N6 C18 124.0(2) . . ?
C16 N6 C18 129.5(2) . . ?
C22 N8 C23 107.4(2) . . ?
C22 N8 C25 126.3(2) . . ?
C23 N8 C25 126.3(2) . . ?
C1 N2 C2 107.3(2) . . ?
C1 N2 C4 127.0(2) . . ?
C2 N2 C4 125.7(2) . . ?
C8 N4 C10 107.2(2) . . ?
C8 N4 C11 126.1(2) . . ?
C10 N4 C11 126.7(2) . . ?
N3 C8 N4 110.6(2) . . ?
N3 C8 H8 124.7 . . ?
N4 C8 H8 124.7 . . ?
N7 C22 N8 110.4(2) . . ?
N7 C22 H22 124.8 . . ?
N8 C22 H22 124.8 . . ?
N1 C1 N2 110.3(2) . . ?
N1 C1 H1 124.8 . . ?
N2 C1 H1 124.8 . . ?
C20 C18 C19 120.8(2) 2_676 . ?
C20 C18 N6 117.4(2) 2_676 . ?
C19 C18 N6 121.7(2) . . ?
C18 C20 C19 122.3(2) 2_676 . ?
C18 C20 H20 118.8 2_676 . ?
C19 C20 H20 118.8 . . ?
C2 C3 N1 108.6(2) . . ?
C2 C3 H3 125.7 . . ?
N1 C3 H3 125.7 . . ?
C26 C25 C27 122.3(2) . . ?
C26 C25 N8 117.9(2) . . ?
C27 C25 N8 119.9(2) . . ?
N5 C15 N6 111.3(2) . . ?
N5 C15 H15 124.3 . . ?
N6 C15 H15 124.3 . . ?
C13 C11 C12 122.0(2) 2_556 . ?
C13 C11 N4 117.8(3) 2_556 . ?
C12 C11 N4 120.2(2) . . ?
C20 C19 C18 116.8(3) . . ?
C20 C19 C21 117.1(3) . . ?
C18 C19 C21 126.0(2) . . ?
C9 C10 N4 106.6(2) . . ?
C9 C10 H10 126.7 . . ?
N4 C10 H10 126.7 . . ?
C24 C23 N8 106.6(2) . . ?
C24 C23 H23 126.7 . . ?
N8 C23 H23 126.7 . . ?
C10 C9 N3 108.8(2) . . ?
C10 C9 H9 125.6 . . ?
N3 C9 H9 125.6 . . ?
C25 C26 C27 120.6(2) . 2_667 ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 2_667 . ?
C23 C24 N7 108.8(2) . . ?
C23 C24 H24 125.6 . . ?
N7 C24 H24 125.6 . . ?
C25 C27 C26 117.1(2) . 2_667 ?
C25 C27 C28 125.6(2) . . ?
C26 C27 C28 117.3(3) 2_667 . ?
C6 C4 C5 123.0(2) . . ?
C6 C4 N2 117.4(3) . . ?
C5 C4 N2 119.5(3) . . ?
C3 C2 N2 106.9(2) . . ?
C3 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
C11 C13 C12 122.0(3) 2_556 . ?
C11 C13 H13 119.0 2_556 . ?
C12 C13 H13 119.0 . . ?
C4 C5 C6 116.0(3) . 2_677 ?
C4 C5 C7 123.9(3) . . ?
C6 C5 C7 120.1(3) 2_677 . ?
C16 C17 N5 109.6(3) . . ?
C16 C17 H17 125.2 . . ?
N5 C17 H17 125.2 . . ?
C4 C6 C5 121.0(3) . 2_677 ?
C4 C6 H6 119.5 . . ?
C5 C6 H6 119.5 2_677 . ?
C11 C12 C13 116.0(3) . . ?
C11 C12 C14 124.5(3) . . ?
C13 C12 C14 119.4(3) . . ?
C17 C16 N6 106.4(3) . . ?
C17 C16 H16 126.8 . . ?
N6 C16 H16 126.8 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 N1 1.9988(17) 2_566 ?
Cu1 N1 1.9989(17) . ?
Cu1 N3 2.0072(18) 2_566 ?
Cu1 N3 2.0072(18) . ?
Cu1 F1 2.3708(14) . ?
Cu1 F1 2.3708(14) 2_566 ?
Cu2 N7 1.9937(18) 2_666 ?
Cu2 N7 1.9938(18) . ?
Cu2 N5 2.0021(19) . ?
Cu2 N5 2.0021(19) 2_666 ?
Cu2 F2 2.4660(14) . ?
Si1 F6 1.6672(18) . ?
Si1 F5 1.6789(19) . ?
Si1 F3 1.6845(19) . ?
Si1 F1 1.6846(16) . ?
Si1 F4 1.6861(17) . ?
Si1 F2 1.6985(15) . ?
N1 C1 1.311(3) . ?
N1 C3 1.374(3) . ?
N7 C22 1.313(3) . ?
N7 C24 1.375(3) . ?
N3 C8 1.316(3) . ?
N3 C9 1.373(3) . ?
N5 C15 1.313(3) . ?
N5 C17 1.367(4) . ?
N6 C15 1.354(3) . ?
N6 C16 1.376(4) . ?
N6 C18 1.439(3) . ?
N8 C22 1.345(3) . ?
N8 C23 1.371(3) . ?
N8 C25 1.447(3) . ?
N2 C1 1.344(3) . ?
N2 C2 1.367(4) . ?
N2 C4 1.442(3) . ?
N4 C8 1.347(3) . ?
N4 C10 1.374(4) . ?
N4 C11 1.432(3) . ?
C8 H8 0.9300 . ?
C22 H22 0.9300 . ?
C1 H1 0.9300 . ?
C18 C20 1.382(4) 2_676 ?
C18 C19 1.390(4) . ?
C20 C19 1.386(4) . ?
C20 H20 0.9300 . ?
C3 C2 1.344(4) . ?
C3 H3 0.9300 . ?
C25 C26 1.378(4) . ?
C25 C27 1.382(4) . ?
C15 H15 0.9300 . ?
C11 C13 1.372(4) 2_556 ?
C11 C12 1.386(4) . ?
C19 C21 1.516(4) . ?
C10 C9 1.353(3) . ?
C10 H10 0.9300 . ?
C23 C24 1.347(4) . ?
C23 H23 0.9300 . ?
C9 H9 0.9300 . ?
C26 C27 1.391(4) 2_667 ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C27 C28 1.519(4) . ?
C4 C6 1.377(4) . ?
C4 C5 1.390(4) . ?
C2 H2 0.9300 . ?
C13 C12 1.396(4) . ?
C13 H13 0.9300 . ?
C5 C6 1.394(4) 2_677 ?
C5 C7 1.510(4) . ?
C17 C16 1.354(4) . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C12 C14 1.511(4) . ?
C16 H16 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
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
_geom_hbond_publ_flag
C8 H8 F1 0.93 2.49 3.042(3) 117.8 . yes
C8 H8 F3 0.93 2.40 3.323(3) 175.0 . yes
C22 H22 F2 0.93 2.50 3.089(3) 121.0 2_666 yes
C22 H22 F6 0.93 2.27 3.146(3) 157.6 2_666 yes
C1 H1 F4 0.93 2.39 3.207(3) 146.2 2_566 yes
C15 H15 F2 0.93 2.48 3.084(3) 122.5 . yes
C15 H15 F5 0.93 2.41 3.262(3) 152.7 . yes
C9 H9 F4 0.93 2.52 3.377(3) 153.2 2_566 yes
C17 H17 F3 0.93 2.49 3.405(3) 168.4 2_666 yes
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
F5 Si1 F1 Cu1 102.6(3) . . . . ?
F3 Si1 F1 Cu1 -78.5(3) . . . . ?
F4 Si1 F1 Cu1 12.2(3) . . . . ?
F2 Si1 F1 Cu1 -168.1(3) . . . . ?
C9 N3 C8 N4 -0.1(3) . . . . ?
Cu1 N3 C8 N4 -168.17(16) . . . . ?
C10 N4 C8 N3 -0.4(3) . . . . ?
C11 N4 C8 N3 178.8(2) . . . . ?
C24 N7 C22 N8 1.0(3) . . . . ?
Cu2 N7 C22 N8 -165.70(17) . . . . ?
C23 N8 C22 N7 -1.2(3) . . . . ?
C25 N8 C22 N7 177.1(2) . . . . ?
C3 N1 C1 N2 -0.8(3) . . . . ?
Cu1 N1 C1 N2 -178.24(17) . . . . ?
C2 N2 C1 N1 1.2(3) . . . . ?
C4 N2 C1 N1 179.3(3) . . . . ?
C15 N6 C18 C20 -41.3(4) . . . 2_676 ?
C16 N6 C18 C20 137.9(3) . . . 2_676 ?
C15 N6 C18 C19 135.7(3) . . . . ?
C16 N6 C18 C19 -45.0(4) . . . . ?
C1 N1 C3 C2 0.1(3) . . . . ?
Cu1 N1 C3 C2 177.8(2) . . . . ?
C22 N8 C25 C26 130.9(3) . . . . ?
C23 N8 C25 C26 -51.2(4) . . . . ?
C22 N8 C25 C27 -50.2(4) . . . . ?
C23 N8 C25 C27 127.8(3) . . . . ?
C17 N5 C15 N6 0.0(3) . . . . ?
Cu2 N5 C15 N6 -178.76(16) . . . . ?
C16 N6 C15 N5 0.0(3) . . . . ?
C18 N6 C15 N5 179.4(2) . . . . ?
C8 N4 C11 C13 129.0(3) . . . 2_556 ?
C10 N4 C11 C13 -51.8(4) . . . 2_556 ?
C8 N4 C11 C12 -52.1(4) . . . . ?
C10 N4 C11 C12 127.0(3) . . . . ?
C18 C20 C19 C18 0.0(4) 2_676 . . . ?
C18 C20 C19 C21 -178.0(3) 2_676 . . . ?
C20 C18 C19 C20 0.0(4) 2_676 . . . ?
N6 C18 C19 C20 -176.9(2) . . . . ?
C20 C18 C19 C21 177.8(3) 2_676 . . . ?
N6 C18 C19 C21 0.9(4) . . . . ?
C8 N4 C10 C9 0.9(3) . . . . ?
C11 N4 C10 C9 -178.4(3) . . . . ?
C22 N8 C23 C24 0.8(3) . . . . ?
C25 N8 C23 C24 -177.5(3) . . . . ?
N4 C10 C9 N3 -1.0(3) . . . . ?
C8 N3 C9 C10 0.7(3) . . . . ?
Cu1 N3 C9 C10 166.82(19) . . . . ?
C27 C25 C26 C27 0.0(5) . . . 2_667 ?
N8 C25 C26 C27 178.8(3) . . . 2_667 ?
N8 C23 C24 N7 -0.2(3) . . . . ?
C22 N7 C24 C23 -0.5(3) . . . . ?
Cu2 N7 C24 C23 165.90(19) . . . . ?
C26 C25 C27 C26 0.0(5) . . . 2_667 ?
N8 C25 C27 C26 -178.8(3) . . . 2_667 ?
C26 C25 C27 C28 178.2(3) . . . . ?
N8 C25 C27 C28 -0.7(5) . . . . ?
C1 N2 C4 C6 -62.4(4) . . . . ?
C2 N2 C4 C6 115.4(4) . . . . ?
C1 N2 C4 C5 119.0(3) . . . . ?
C2 N2 C4 C5 -63.3(4) . . . . ?
N1 C3 C2 N2 0.6(4) . . . . ?
C1 N2 C2 C3 -1.1(4) . . . . ?
C4 N2 C2 C3 -179.2(3) . . . . ?
C6 C4 C5 C6 -0.1(5) . . . 2_677 ?
N2 C4 C5 C6 178.5(3) . . . 2_677 ?
C6 C4 C5 C7 178.6(3) . . . . ?
N2 C4 C5 C7 -2.8(5) . . . . ?
C15 N5 C17 C16 0.0(4) . . . . ?
Cu2 N5 C17 C16 178.6(2) . . . . ?
C5 C4 C6 C5 0.1(6) . . . 2_677 ?
N2 C4 C6 C5 -178.5(3) . . . 2_677 ?
C13 C11 C12 C13 -0.6(5) 2_556 . . . ?
N4 C11 C12 C13 -179.3(3) . . . . ?
C13 C11 C12 C14 178.2(4) 2_556 . . . ?
N4 C11 C12 C14 -0.6(5) . . . . ?
C11 C13 C12 C11 0.6(5) 2_556 . . . ?
C11 C13 C12 C14 -178.2(4) 2_556 . . . ?
N5 C17 C16 N6 0.0(4) . . . . ?
C15 N6 C16 C17 0.0(4) . . . . ?
C18 N6 C16 C17 -179.4(3) . . . . ?
